# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_wky
_database_code_depnum_ccdc_archive 'CCDC 2133519'
loop_
_audit_author_name
_audit_author_address
'Kai-Yao Wang'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2022-04-11 deposited with the CCDC.	2022-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3 H36 Cd4 N6 O3 Se13 Sn3'
_chemical_formula_weight         2036.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_H-M_alt        'R 3 m :H'
_space_group_name_Hall           'R 3 -2"'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   14.94000(10)
_cell_length_b                   14.94000(10)
_cell_length_c                   16.0233(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3097.30(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3714
_cell_measurement_theta_min      4.3590
_cell_measurement_theta_max      78.8450

_exptl_crystal_description       block
_exptl_crystal_colour            gold
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.275
_exptl_crystal_F_000             2712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    43.639
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.23700
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3943
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         7.383
_diffrn_reflns_theta_max         74.443
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_point_group_measured_fraction_full 0.795
_reflns_number_total             1275
_reflns_number_gt                1272
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.600
_reflns_Friedel_fraction_max     0.604
_reflns_Friedel_fraction_full    0.592

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0750P)²+6.4973P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 457 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.046(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1275
_refine_ls_number_parameters     65
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0953
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.0000 0.04720(10) 0.0234(4) Uani 1 6 d S T P . .
Cd2 Cd -0.09700(5) -0.19401(9) 0.25760(6) 0.0311(3) Uani 1 2 d S T P . .
Sn1 Sn -0.18207(3) -0.36414(7) 0.45526(7) 0.0255(3) Uani 1 2 d S T P . .
Se1 Se 0.0000 0.0000 0.20953(16) 0.0240(5) Uani 1 6 d S T P . .
Se2 Se -0.08733(6) -0.17465(12) 0.42039(10) 0.0339(4) Uani 1 2 d S T P . .
Se3 Se 0.09673(6) 0.19345(12) -0.00850(11) 0.0332(4) Uani 1 2 d S T P . .
Se4 Se 0.00117(11) -0.28688(10) 0.20440(9) 0.0406(4) Uani 1 1 d . . . . .
N1 N -0.3110(19) -0.1555(10) 0.3931(15) 0.070(6) Uani 1 2 d S T P . .
H1D H -0.2822 -0.0965 0.4234 0.105 Uiso 0.5 1 d R U P . .
H1E H -0.2847 -0.1949 0.4093 0.105 Uiso 0.5 1 d R U P . .
H1F H -0.2972 -0.1394 0.3387 0.105 Uiso 0.5 1 d R U P . .
C1 C -0.415(4) -0.207(2) 0.406(4) 0.125(18) Uani 1 2 d S T P . .
H1A H -0.4432 -0.1681 0.3868 0.187 Uiso 0.5 1 d R U P . .
H1B H -0.4452 -0.2733 0.3756 0.187 Uiso 0.5 1 d R U P . .
H1C H -0.4295 -0.2238 0.4645 0.187 Uiso 0.5 1 d R U P . .
N2 N -0.1547(9) 0.1547(9) 0.0173(17) 0.068(6) Uani 1 2 d S T P . .
H2D H -0.0906 0.1645 0.0106 0.082 Uiso 0.5 1 d R U P . .
H2A H -0.1555 0.2123 0.0026 0.102 Uiso 0.5 1 d R U P . .
H2B H -0.1992 0.1016 -0.0151 0.102 Uiso 0.5 1 d R U P . .
H2C H -0.1737 0.1397 0.0711 0.102 Uiso 0.5 1 d R U P . .
O1W O -0.2455(12) 0.2455(12) -0.0757(17) 0.104(9) Uani 1 2 d S T P . .
H1WA H -0.3065 0.1965 -0.0666 0.125 Uiso 0.5 1 d R U P . .
H1WB H -0.2360 0.3030 -0.0948 0.125 Uiso 0.5 1 d R U 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
Cd1 Se1 2.601(3) . ?
Cd1 Se3 2.6573(16) 3 ?
Cd1 Se3 2.6573(16) 2 ?
Cd1 Se3 2.6573(16) . ?
Cd2 Se4 2.6149(15) 5 ?
Cd2 Se4 2.6149(15) . ?
Cd2 Se2 2.620(2) . ?
Cd2 Se1 2.6257(14) . ?
Sn1 Se2 2.5146(17) . ?
Sn1 Se4 2.5172(14) 8_445 ?
Sn1 Se4 2.5173(14) 12_445 ?
Sn1 Se3 2.5218(19) 7_445 ?
Se1 Cd2 2.6257(14) 2 ?
Se1 Cd2 2.6257(14) 3 ?
Se3 Sn1 2.5217(19) 13_554 ?
Se4 Sn1 2.5173(14) 15_544 ?
N1 C1 1.36(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
Se1 Cd1 Se3 109.63(5) . 3 ?
Se1 Cd1 Se3 109.63(5) . 2 ?
Se3 Cd1 Se3 109.32(5) 3 2 ?
Se1 Cd1 Se3 109.63(5) . . ?
Se3 Cd1 Se3 109.32(5) 3 . ?
Se3 Cd1 Se3 109.32(5) 2 . ?
Se4 Cd2 Se4 111.42(8) 5 . ?
Se4 Cd2 Se2 111.62(5) 5 . ?
Se4 Cd2 Se2 111.62(5) . . ?
Se4 Cd2 Se1 110.10(4) 5 . ?
Se4 Cd2 Se1 110.10(4) . . ?
Se2 Cd2 Se1 101.57(8) . . ?
Se2 Sn1 Se4 100.91(4) . 8_445 ?
Se2 Sn1 Se4 100.90(4) . 12_445 ?
Se4 Sn1 Se4 115.96(8) 8_445 12_445 ?
Se2 Sn1 Se3 111.19(6) . 7_445 ?
Se4 Sn1 Se3 113.17(4) 8_445 7_445 ?
Se4 Sn1 Se3 113.17(4) 12_445 7_445 ?
Cd1 Se1 Cd2 107.06(6) . 2 ?
Cd1 Se1 Cd2 107.06(6) . 3 ?
Cd2 Se1 Cd2 111.77(5) 2 3 ?
Cd1 Se1 Cd2 107.06(6) . . ?
Cd2 Se1 Cd2 111.77(5) 2 . ?
Cd2 Se1 Cd2 111.77(5) 3 . ?
Sn1 Se2 Cd2 97.35(7) . . ?
Sn1 Se3 Cd1 104.40(7) 13_554 . ?
Sn1 Se4 Cd2 104.73(5) 15_544 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1D Se2 0.90 2.83 3.52(2) 133.9 3
N1 H1E Se2 0.89 2.82 3.52(2) 136.8 .
N1 H1F Se4 0.90 2.94 3.71(2) 145.2 3
N1 H1F Se4 0.90 3.13 3.71(2) 124.2 5
N2 H2D Se3 0.90 2.63 3.528(19) 179.7 .
N2 H2A O1W 0.90 2.07 2.78(4) 135.2 .
N2 H2B Se3 0.90 3.01 3.528(19) 118.4 2
N2 H2B Se4 0.90 3.08 3.959(16) 164.7 14_444
N2 H2C Se4 0.90 2.88 3.71(2) 152.8 3
O1W H1WB Se2 0.85 2.88 3.55(2) 137.0 8_454

_refine_diff_density_max         1.351
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.224


# start Validation Reply Form
_vrf_PLAT420_wky                 
;
D-H Bond Without Acceptor O1W --H1WA .       Please Check
RESPONSE:This alert is generated because there are large voids in the structure.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_wky_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2133521'
loop_
_audit_author_name
_audit_author_address
'Kai-Yao Wang'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2022-04-11 deposited with the CCDC.	2022-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C0.15 H14.50 Cd4 N0.30 O6.50 Se13 Sn3 Sr2.85'
_chemical_formula_weight         2206.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -0.3528 1.8200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_H-M_alt        'R 3 m :H'
_space_group_name_Hall           'R 3 -2"'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   14.7181(2)
_cell_length_b                   14.7181(2)
_cell_length_c                   16.3882(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3074.43(11)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3588
_cell_measurement_theta_min      6.3710
_cell_measurement_theta_max      77.5620

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.575
_exptl_crystal_F_000             2885
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    48.533
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.31955
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3905
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         7.457
_diffrn_reflns_theta_max         74.484
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.750
_diffrn_reflns_point_group_measured_fraction_full 0.759
_reflns_number_total             1185
_reflns_number_gt                1176
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.498
_reflns_Friedel_fraction_max     0.502
_reflns_Friedel_fraction_full    0.520

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0881P)²+110.9056P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 381 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.026(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1185
_refine_ls_number_parameters     70
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1260
_refine_ls_wR_factor_gt          0.1245
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.3333 0.6667 0.51149(16) 0.0211(5) Uani 1 6 d S T P . .
Cd2 Cd 0.52991(14) 0.76495(7) 0.71867(10) 0.0286(4) Uani 1 2 d S T P . .
Sn1 Sn 0.48493(5) 0.96986(10) 0.58208(10) 0.0221(3) Uani 1 2 d S T P . .
Se1 Se 0.3333 0.6667 0.6694(3) 0.0221(8) Uani 1 6 d S T P . .
Se2 Se 0.58081(10) 1.16163(19) 0.54412(15) 0.0259(5) Uani 1 2 d S T P . .
Se3 Se 0.43058(10) 0.86116(19) 0.45525(16) 0.0316(6) Uani 1 2 d S T P . .
Se4 Se 0.33535(18) 0.95822(16) 0.66447(17) 0.0437(6) Uani 1 1 d . . . . .
Sr1 Sr 0.79516(18) 1.20484(18) 0.6297(3) 0.0664(10) Uani 0.95 2 d S T P . .
O1W O 0.8343(16) 1.1657(16) 0.502(3) 0.069(11) Uani 0.7 2 d S T P . .
H1WA H 0.7907 1.1492 0.4635 0.083 Uiso 0.35 1 d R U P . .
H1WB H 0.8921 1.1665 0.4945 0.083 Uiso 0.35 1 d R U P . .
O2W O 0.734(4) 1.266(4) 0.723(6) 0.06(2) Uani 0.25 2 d S TU P . .
H2WD H 0.7683 1.2965 0.7671 0.071 Uiso 0.25 1 d R U P . .
O3W O 0.842(3) 1.158(3) 0.782(4) 0.12(3) Uani 0.7 2 d S T P . .
H3WA H 0.7934 1.1237 0.8170 0.145 Uiso 0.35 1 d R U P . .
H3WB H 0.9050 1.1751 0.7943 0.145 Uiso 0.35 1 d R U P . .
O4W O 0.917(6) 1.083(6) 0.649(7) 0.07(3) Uani 0.25 2 d S TU P . .
H4WA H 0.8924 1.0043 0.6285 0.088 Uiso 0.125 1 d R U P . .
H4WB H 0.9745 1.0930 0.6750 0.088 Uiso 0.125 1 d R U 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
Cd1 Se1 2.587(5) . ?
Cd1 Se3 2.645(3) 2_665 ?
Cd1 Se3 2.645(3) . ?
Cd1 Se3 2.645(3) 3_565 ?
Cd2 Se4 2.619(2) 5 ?
Cd2 Se4 2.619(2) 3_565 ?
Cd2 Se2 2.621(3) 8_665 ?
Cd2 Se1 2.633(2) . ?
Sn1 Se3 2.498(3) . ?
Sn1 Se4 2.514(2) . ?
Sn1 Se4 2.514(2) 5 ?
Sn1 Se2 2.522(3) . ?
Se1 Cd2 2.633(2) 2_665 ?
Se1 Cd2 2.633(2) 3_565 ?
Se2 Cd2 2.622(3) 15_564 ?
Se2 Sr1 3.212(4) 3_575 ?
Se2 Sr1 3.212(4) . ?
Se4 Cd2 2.619(2) 2_665 ?
Se4 Sr1 3.275(2) 3_575 ?
Sr1 O2W 2.20(11) . ?
Sr1 O1W 2.31(5) . ?
Sr1 O3W 2.77(6) . ?
Sr1 O4W 3.12(15) . ?
Sr1 Se2 3.212(4) 2_775 ?
Sr1 Se4 3.275(3) 2_775 ?
Sr1 Se4 3.275(3) 5 ?

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
Se1 Cd1 Se3 110.39(8) . 2_665 ?
Se1 Cd1 Se3 110.40(8) . . ?
Se3 Cd1 Se3 108.53(8) 2_665 . ?
Se1 Cd1 Se3 110.39(8) . 3_565 ?
Se3 Cd1 Se3 108.53(8) 2_665 3_565 ?
Se3 Cd1 Se3 108.53(8) . 3_565 ?
Se4 Cd2 Se4 111.14(13) 5 3_565 ?
Se4 Cd2 Se2 113.04(8) 5 8_665 ?
Se4 Cd2 Se2 113.04(8) 3_565 8_665 ?
Se4 Cd2 Se1 109.05(7) 5 . ?
Se4 Cd2 Se1 109.05(7) 3_565 . ?
Se2 Cd2 Se1 100.93(12) 8_665 . ?
Se3 Sn1 Se4 114.46(8) . . ?
Se3 Sn1 Se4 114.46(7) . 5 ?
Se4 Sn1 Se4 114.60(15) . 5 ?
Se3 Sn1 Se2 109.41(10) . . ?
Se4 Sn1 Se2 100.93(6) . . ?
Se4 Sn1 Se2 100.93(7) 5 . ?
Cd1 Se1 Cd2 107.88(9) . 2_665 ?
Cd1 Se1 Cd2 107.88(9) . 3_565 ?
Cd2 Se1 Cd2 111.02(9) 2_665 3_565 ?
Cd1 Se1 Cd2 107.88(9) . . ?
Cd2 Se1 Cd2 111.02(9) 2_665 . ?
Cd2 Se1 Cd2 111.02(9) 3_565 . ?
Sn1 Se2 Cd2 97.33(10) . 15_564 ?
Sn1 Se2 Sr1 93.35(7) . 3_575 ?
Cd2 Se2 Sr1 117.01(10) 15_564 3_575 ?
Sn1 Se2 Sr1 93.35(7) . . ?
Cd2 Se2 Sr1 117.01(10) 15_564 . ?
Sr1 Se2 Sr1 124.05(19) 3_575 . ?
Sn1 Se3 Cd1 103.29(11) . . ?
Sn1 Se4 Cd2 104.77(9) . 2_665 ?
Sn1 Se4 Sr1 92.01(10) . 3_575 ?
Cd2 Se4 Sr1 163.18(11) 2_665 3_575 ?
O2W Sr1 O1W 160(3) . . ?
O2W Sr1 O3W 71(3) . . ?
O1W Sr1 O3W 129.0(19) . . ?
O2W Sr1 O4W 130(3) . . ?
O1W Sr1 O4W 70(2) . . ?
O3W Sr1 O4W 59(3) . . ?
O2W Sr1 Se2 79.6(18) . 2_775 ?
O1W Sr1 Se2 84.2(9) . 2_775 ?
O3W Sr1 Se2 133.3(10) . 2_775 ?
O4W Sr1 Se2 136.0(11) . 2_775 ?
O2W Sr1 Se2 79.6(18) . . ?
O1W Sr1 Se2 84.2(9) . . ?
O3W Sr1 Se2 133.3(10) . . ?
O4W Sr1 Se2 136.0(11) . . ?
Se2 Sr1 Se2 72.32(12) 2_775 . ?
O2W Sr1 Se4 94.9(8) . 2_775 ?
O1W Sr1 Se4 91.9(4) . 2_775 ?
O3W Sr1 Se4 73.6(3) . 2_775 ?
O4W Sr1 Se4 72.2(3) . 2_775 ?
Se2 Sr1 Se4 73.56(6) 2_775 2_775 ?
Se2 Sr1 Se4 145.88(13) . 2_775 ?
O2W Sr1 Se4 94.9(8) . 5 ?
O1W Sr1 Se4 91.9(4) . 5 ?
O3W Sr1 Se4 73.6(3) . 5 ?
O4W Sr1 Se4 72.2(3) . 5 ?
Se2 Sr1 Se4 145.88(13) 2_775 5 ?
Se2 Sr1 Se4 73.56(6) . 5 ?
Se4 Sr1 Se4 140.54(16) 2_775 5 ?

_refine_diff_density_max         1.366
_refine_diff_density_min         -2.745
_refine_diff_density_rms         0.300



# start Validation Reply Form
_vrf_PLAT972_wky                 
;
PROBLEM: Check Calcd Resid. Dens.0.52A From Sr1 -2.56 eA-3; Check Calcd Resid. Dens. 0.51A From Sr1 -2.55 eA-3; Check Calcd Resid. Dens. 0.72A From Sr1 -2.52 eA-3
RESPONSE: This alert is generated owing to the disorder of the Sr2+ ion in the structure.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_wky_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2133523'
loop_
_audit_author_name
_audit_author_address
'Kai-Yao Wang'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2022-04-11 deposited with the CCDC.	2022-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cd4 H13 K5.30 O6.50 Se13 Sn3 Sr0.35'
_chemical_formula_weight         2187.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -0.3528 1.8200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_H-M_alt        'R 3 m :H'
_space_group_name_Hall           'R 3 -2"'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   14.8189(4)
_cell_length_b                   14.8189(4)
_cell_length_c                   16.0559(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3053.5(2)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2527
_cell_measurement_theta_min      4.3850
_cell_measurement_theta_max      78.1470

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.568
_exptl_crystal_F_000             2889
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    49.702
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62999
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3674
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         7.434
_diffrn_reflns_theta_max         74.448
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_point_group_measured_fraction_full 0.899
_reflns_number_total             1374
_reflns_number_gt                1316
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.764
_reflns_Friedel_fraction_max     0.769
_reflns_Friedel_fraction_full    0.802

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0602P)²+19.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 528 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1374
_refine_ls_number_parameters     58
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.1030
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.0000 0.18907(12) 0.0337(4) Uani 1 6 d S T P . .
Cd2 Cd 0.09812(7) 0.19623(13) -0.01880(8) 0.0495(4) Uani 1 2 d S T P . .
Sn1 Sn 0.18100(5) 0.36200(10) -0.21662(9) 0.0442(3) Uani 1 2 d S T P . .
Se1 Se 0.0000 0.0000 0.0284(2) 0.0400(7) Uani 1 6 d S T P . .
Se2 Se 0.08621(9) 0.17241(17) -0.18027(13) 0.0519(6) Uani 1 2 d S T P . .
Se3 Se -0.09653(9) -0.19306(18) 0.24593(14) 0.0543(6) Uani 1 2 d S T P . .
Se4 Se 0.29021(16) 0.28848(18) 0.03414(17) 0.0774(7) Uani 1 1 d . . . . .
Sr1 Sr -0.1521(4) 0.1521(4) -0.1542(7) 0.107(3) Uani 0.1167 2 d S T P . .
K1 K -0.1521(4) 0.1521(4) -0.1542(7) 0.107(3) Uani 0.7667 2 d S T P . .
K2 K -0.3109(8) -0.1554(4) 0.2214(8) 0.117(3) Uani 1 2 d S T P . .
O2W O -0.495(6) -0.247(3) 0.321(4) 0.25(3) Uani 1 2 d S T P . .
H2WA H -0.5308 -0.3205 0.3132 0.302 Uiso 1 1 d R U . . .


_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
Cd1 Se1 2.579(4) . ?
Cd1 Se3 2.640(2) 3 ?
Cd1 Se3 2.640(2) . ?
Cd1 Se3 2.641(2) 2 ?
Cd1 K2 4.023(10) . ?
Cd1 K2 4.023(10) 3 ?
Cd1 K2 4.023(10) 2 ?
Cd2 Se4 2.608(2) . ?
Cd2 Se4 2.608(2) 5 ?
Cd2 Se2 2.610(3) . ?
Cd2 Se1 2.6300(19) . ?
Cd2 K1 4.060(8) 3 ?
Cd2 Sr1 4.060(8) 3 ?
Cd2 Sr1 4.060(8) . ?
Cd2 K2 4.128(11) 3 ?
Sn1 Se2 2.502(2) . ?
Sn1 Se4 2.511(2) 16_554 ?
Sn1 Se4 2.511(2) 15_554 ?
Sn1 Se3 2.521(3) 13_554 ?
Se1 Cd2 2.6300(19) 2 ?
Se1 Cd2 2.6300(19) 3 ?
Se2 K1 3.417(8) 3 ?
Se2 Sr1 3.417(8) 3 ?
Se2 Sr1 3.417(8) . ?
Se3 Sn1 2.521(3) 7_445 ?
Se3 K2 3.511(9) . ?
Se3 K2 3.511(9) 2 ?
Se4 Sn1 2.511(2) 8 ?
Se4 K1 3.701(9) 3 ?
Se4 Sr1 3.701(9) 3 ?
Se4 K2 3.715(10) 3 ?
Se4 K1 3.910(7) 7 ?
Se4 K2 3.917(8) 14_554 ?
Sr1 Se2 3.417(8) 2 ?
Sr1 Se4 3.701(9) 5 ?
Sr1 Se4 3.701(9) 2 ?
Sr1 Cd2 4.060(8) 2 ?
Sr1 K2 4.659(7) 13_554 ?
Sr1 K2 4.659(7) 15_444 ?
Sr1 K2 4.719(15) 8_454 ?
K2 O2W 2.85(6) . ?
K2 Se3 3.511(9) 3 ?
K2 Se4 3.715(10) 4 ?
K2 Se4 3.715(10) 2 ?
K2 Se4 3.917(8) 11_445 ?
K2 Se4 3.917(8) 9_455 ?
K2 Cd2 4.128(11) 2 ?
K2 K1 4.659(7) 7_445 ?
K2 Sr1 4.659(7) 7_445 ?
K2 K1 4.659(7) 8_455 ?

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
Se1 Cd1 Se3 110.23(7) . 3 ?
Se1 Cd1 Se3 110.23(7) . . ?
Se3 Cd1 Se3 108.70(7) 3 . ?
Se1 Cd1 Se3 110.23(7) . 2 ?
Se3 Cd1 Se3 108.70(7) 3 2 ?
Se3 Cd1 Se3 108.70(7) . 2 ?
Se1 Cd1 K2 97.42(18) . . ?
Se3 Cd1 K2 59.34(6) 3 . ?
Se3 Cd1 K2 59.34(6) . . ?
Se3 Cd1 K2 152.4(2) 2 . ?
Se1 Cd1 K2 97.42(18) . 3 ?
Se3 Cd1 K2 59.34(6) 3 3 ?
Se3 Cd1 K2 152.4(2) . 3 ?
Se3 Cd1 K2 59.35(6) 2 3 ?
K2 Cd1 K2 118.36(8) . 3 ?
Se1 Cd1 K2 97.42(18) . 2 ?
Se3 Cd1 K2 152.4(2) 3 2 ?
Se3 Cd1 K2 59.34(6) . 2 ?
Se3 Cd1 K2 59.34(6) 2 2 ?
K2 Cd1 K2 118.36(8) . 2 ?
K2 Cd1 K2 118.36(8) 3 2 ?
Se4 Cd2 Se4 112.06(14) . 5 ?
Se4 Cd2 Se2 112.14(8) . . ?
Se4 Cd2 Se2 112.14(8) 5 . ?
Se4 Cd2 Se1 109.92(6) . . ?
Se4 Cd2 Se1 109.92(6) 5 . ?
Se2 Cd2 Se1 100.03(10) . . ?
Se4 Cd2 K1 63.07(17) . 3 ?
Se4 Cd2 K1 158.21(10) 5 3 ?
Se2 Cd2 K1 56.75(16) . 3 ?
Se1 Cd2 K1 91.20(8) . 3 ?
Se4 Cd2 Sr1 63.07(17) . 3 ?
Se4 Cd2 Sr1 158.21(10) 5 3 ?
Se2 Cd2 Sr1 56.75(16) . 3 ?
Se1 Cd2 Sr1 91.20(8) . 3 ?
K1 Cd2 Sr1 0.0 3 3 ?
Se4 Cd2 Sr1 158.21(10) . . ?
Se4 Cd2 Sr1 63.07(17) 5 . ?
Se2 Cd2 Sr1 56.75(16) . . ?
Se1 Cd2 Sr1 91.20(8) . . ?
K1 Cd2 Sr1 112.8 3 . ?
Sr1 Cd2 Sr1 112.8(3) 3 . ?
Se4 Cd2 K2 62.21(9) . 3 ?
Se4 Cd2 K2 62.21(9) 5 3 ?
Se2 Cd2 K2 165.84(18) . 3 ?
Se1 Cd2 K2 94.13(18) . 3 ?
K1 Cd2 K2 123.38(16) 3 3 ?
Sr1 Cd2 K2 123.38(16) 3 3 ?
Sr1 Cd2 K2 123.38(16) . 3 ?
Se2 Sn1 Se4 101.24(6) . 16_554 ?
Se2 Sn1 Se4 101.24(6) . 15_554 ?
Se4 Sn1 Se4 115.57(15) 16_554 15_554 ?
Se2 Sn1 Se3 111.13(9) . 13_554 ?
Se4 Sn1 Se3 113.11(8) 16_554 13_554 ?
Se4 Sn1 Se3 113.11(8) 15_554 13_554 ?
Cd1 Se1 Cd2 106.76(7) . 2 ?
Cd1 Se1 Cd2 106.76(7) . 3 ?
Cd2 Se1 Cd2 112.05(7) 2 3 ?
Cd1 Se1 Cd2 106.75(7) . . ?
Cd2 Se1 Cd2 112.05(7) 2 . ?
Cd2 Se1 Cd2 112.05(7) 3 . ?
Sn1 Se2 Cd2 96.76(9) . . ?
Sn1 Se2 K1 95.89(10) . 3 ?
Cd2 Se2 K1 83.54(19) . 3 ?
Sn1 Se2 Sr1 95.89(10) . 3 ?
Cd2 Se2 Sr1 83.54(19) . 3 ?
K1 Se2 Sr1 0.0 3 3 ?
Sn1 Se2 Sr1 95.89(10) . . ?
Cd2 Se2 Sr1 83.54(19) . . ?
K1 Se2 Sr1 163.4 3 . ?
Sr1 Se2 Sr1 163.4(3) 3 . ?
Sn1 Se3 Cd1 104.39(9) 7_445 . ?
Sn1 Se3 K2 89.19(18) 7_445 . ?
Cd1 Se3 K2 80.34(12) . . ?
Sn1 Se3 K2 89.19(18) 7_445 2 ?
Cd1 Se3 K2 80.34(12) . 2 ?
K2 Se3 K2 159.6(3) . 2 ?
Sn1 Se4 Cd2 105.08(9) 8 . ?
Sn1 Se4 K1 86.69(13) 8 3 ?
Cd2 Se4 K1 78.00(17) . 3 ?
Sn1 Se4 Sr1 86.69(13) 8 3 ?
Cd2 Se4 Sr1 78.00(17) . 3 ?
K1 Se4 Sr1 0.0 3 3 ?
Sn1 Se4 K2 84.84(17) 8 3 ?
Cd2 Se4 K2 79.40(13) . 3 ?
K1 Se4 K2 152.8(2) 3 3 ?
Sr1 Se4 K2 152.8(2) 3 3 ?
Sn1 Se4 K1 84.45(14) 8 7 ?
Cd2 Se4 K1 152.01(19) . 7 ?
K1 Se4 K1 129.44(11) 3 7 ?
Sr1 Se4 K1 129.44(11) 3 7 ?
K2 Se4 K1 75.3(2) 3 7 ?
Sn1 Se4 K2 131.55(17) 8 14_554 ?
Cd2 Se4 K2 114.19(15) . 14_554 ?
K1 Se4 K2 75.4(2) 3 14_554 ?
Sr1 Se4 K2 75.4(2) 3 14_554 ?
K2 Se4 K2 128.33(11) 3 14_554 ?
K1 Se4 K2 74.16(18) 7 14_554 ?
Se2 Sr1 Se2 68.2(2) . 2 ?
Se2 Sr1 Se4 74.82(14) . 5 ?
Se2 Sr1 Se4 112.5(3) 2 5 ?
Se2 Sr1 Se4 112.5(3) . 2 ?
Se2 Sr1 Se4 74.82(14) 2 2 ?
Se4 Sr1 Se4 70.1(2) 5 2 ?
Se2 Sr1 Cd2 80.39(19) . 2 ?
Se2 Sr1 Cd2 39.71(9) 2 2 ?
Se4 Sr1 Cd2 80.7(2) 5 2 ?
Se4 Sr1 Cd2 38.93(9) 2 2 ?
Se2 Sr1 Cd2 39.71(9) . . ?
Se2 Sr1 Cd2 80.39(19) 2 . ?
Se4 Sr1 Cd2 38.93(9) 5 . ?
Se4 Sr1 Cd2 80.7(2) 2 . ?
Cd2 Sr1 Cd2 64.98(15) 2 . ?
Se2 Sr1 K2 87.60(12) . 13_554 ?
Se2 Sr1 K2 155.5(2) 2 13_554 ?
Se4 Sr1 K2 54.43(16) 5 13_554 ?
Se4 Sr1 K2 113.1(3) 2 13_554 ?
Cd2 Sr1 K2 135.1(3) 2 13_554 ?
Cd2 Sr1 K2 78.29(15) . 13_554 ?
Se2 Sr1 K2 155.5(2) . 15_444 ?
Se2 Sr1 K2 87.60(12) 2 15_444 ?
Se4 Sr1 K2 113.1(3) 5 15_444 ?
Se4 Sr1 K2 54.43(16) 2 15_444 ?
Cd2 Sr1 K2 78.29(15) 2 15_444 ?
Cd2 Sr1 K2 135.1(3) . 15_444 ?
K2 Sr1 K2 116.2(3) 13_554 15_444 ?
Se2 Sr1 K2 89.6(2) . 8_454 ?
Se2 Sr1 K2 89.6(2) 2 8_454 ?
Se4 Sr1 K2 144.70(10) 5 8_454 ?
Se4 Sr1 K2 144.70(10) 2 8_454 ?
Cd2 Sr1 K2 128.4(2) 2 8_454 ?
Cd2 Sr1 K2 128.4(2) . 8_454 ?
K2 Sr1 K2 94.20(19) 13_554 8_454 ?
K2 Sr1 K2 94.20(19) 15_444 8_454 ?
O2W K2 Se3 125.8(11) . 3 ?
O2W K2 Se3 125.8(11) . . ?
Se3 K2 Se3 75.3(2) 3 . ?
O2W K2 Se4 121.3(12) . 4 ?
Se3 K2 Se4 112.7(3) 3 4 ?
Se3 K2 Se4 70.99(14) . 4 ?
O2W K2 Se4 121.3(12) . 2 ?
Se3 K2 Se4 70.99(14) 3 2 ?
Se3 K2 Se4 112.7(3) . 2 ?
Se4 K2 Se4 71.2(2) 4 2 ?
O2W K2 Se4 66.3(8) . 11_445 ?
Se3 K2 Se4 118.8(3) 3 11_445 ?
Se3 K2 Se4 60.52(12) . 11_445 ?
Se4 K2 Se4 91.53(4) 4 11_445 ?
Se4 K2 Se4 162.7(3) 2 11_445 ?
O2W K2 Se4 66.3(8) . 9_455 ?
Se3 K2 Se4 60.52(12) 3 9_455 ?
Se3 K2 Se4 118.8(3) . 9_455 ?
Se4 K2 Se4 162.7(3) 4 9_455 ?
Se4 K2 Se4 91.53(4) 2 9_455 ?
Se4 K2 Se4 105.7(3) 11_445 9_455 ?
O2W K2 Cd1 153.2(16) . . ?
Se3 K2 Cd1 40.31(11) 3 . ?
Se3 K2 Cd1 40.31(11) . . ?
Se4 K2 Cd1 79.56(18) 4 . ?
Se4 K2 Cd1 79.56(18) 2 . ?
Se4 K2 Cd1 99.0(2) 11_445 . ?
Se4 K2 Cd1 99.0(2) 9_455 . ?
O2W K2 Cd2 145.1(16) . 2 ?
Se3 K2 Cd2 79.95(19) 3 2 ?
Se3 K2 Cd2 79.95(19) . 2 ?
Se4 K2 Cd2 38.39(11) 4 2 ?
Se4 K2 Cd2 38.39(11) 2 2 ?
Se4 K2 Cd2 125.99(13) 11_445 2 ?
Se4 K2 Cd2 125.99(13) 9_455 2 ?
Cd1 K2 Cd2 61.70(15) . 2 ?
O2W K2 K1 71.6(7) . 7_445 ?
Se3 K2 K1 157.1(2) 3 7_445 ?
Se3 K2 K1 82.23(11) . 7_445 ?
Se4 K2 K1 54.25(15) 4 7_445 ?
Se4 K2 K1 115.0(3) 2 7_445 ?
Se4 K2 K1 50.22(14) 11_445 7_445 ?
Se4 K2 K1 137.6(3) 9_455 7_445 ?
Cd1 K2 K1 117.26(16) . 7_445 ?
Cd2 K2 K1 92.0(2) 2 7_445 ?
O2W K2 Sr1 71.6(7) . 7_445 ?
Se3 K2 Sr1 157.1(2) 3 7_445 ?
Se3 K2 Sr1 82.23(11) . 7_445 ?
Se4 K2 Sr1 54.25(15) 4 7_445 ?
Se4 K2 Sr1 115.0(3) 2 7_445 ?
Se4 K2 Sr1 50.22(14) 11_445 7_445 ?
Se4 K2 Sr1 137.6(3) 9_455 7_445 ?
Cd1 K2 Sr1 117.26(16) . 7_445 ?
Cd2 K2 Sr1 92.0(2) 2 7_445 ?
K1 K2 Sr1 0.0 7_445 7_445 ?
O2W K2 K1 71.6(7) . 8_455 ?
Se3 K2 K1 82.23(11) 3 8_455 ?
Se3 K2 K1 157.1(2) . 8_455 ?
Se4 K2 K1 115.0(3) 4 8_455 ?
Se4 K2 K1 54.25(15) 2 8_455 ?
Se4 K2 K1 137.6(3) 11_445 8_455 ?
Se4 K2 K1 50.22(14) 9_455 8_455 ?
Cd1 K2 K1 117.26(16) . 8_455 ?
Cd2 K2 K1 92.0(2) 2 8_455 ?
K1 K2 K1 119.7(3) 7_445 8_455 ?
Sr1 K2 K1 119.7(3) 7_445 8_455 ?

_refine_diff_density_max         0.819
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.205


# start Validation Reply Form
_vrf_PLAT043_wky                 
;
PROBLEM: Calculated and Reported Mol. Weight Differ by .. 188.83 Check
RESPONSE: This alert is generated owing to the highly disorder of the water molecules in the structure.
;
_vrf_PLAT420_wky                 
;
PROBLEM: D-H Bond Without Acceptor O2W --H2WA . Please Check
RESPONSE: This alert is generated because there are large voids in the structure.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_wky_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2133520'
loop_
_audit_author_name
_audit_author_address
'Kai-Yao Wang'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2022-04-11 deposited with the CCDC.	2022-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C0.20 H9 Cd4 Cs5.60 N0.40 O3.50 Se13 Sn3'
_chemical_formula_weight         2649.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_H-M_alt        'R 3 m :H'
_space_group_name_Hall           'R 3 -2"'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   14.9443(2)
_cell_length_b                   14.9443(2)
_cell_length_c                   16.4222(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3176.24(11)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3162
_cell_measurement_theta_min      4.3210
_cell_measurement_theta_max      78.3150

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.156
_exptl_crystal_F_000             3399
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    79.477
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3666
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         8.096
_diffrn_reflns_theta_max         74.405
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_point_group_measured_fraction_full 0.896
_reflns_number_total             1430
_reflns_number_gt                1413
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_max     0.755
_reflns_Friedel_fraction_full    0.796

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²+40.1263P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 577 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.033(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1430
_refine_ls_number_parameters     62
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0806
_refine_ls_wR_factor_gt          0.0804
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.0000 0.40252(12) 0.0206(4) Uani 1 6 d S T P . .
Cd2 Cd -0.09836(5) -0.19671(11) 0.60401(7) 0.0241(3) Uani 1 2 d S T P . .
Sn1 Sn 0.15235(4) -0.15235(4) 0.47027(7) 0.0182(2) Uani 1 2 d S T P . .
Se1 Se 0.0000 0.0000 0.5601(2) 0.0195(6) Uani 1 6 d S T P . .
Se2 Se 0.24582(7) -0.24582(7) 0.42979(12) 0.0239(4) Uani 1 2 d S T P . .
Se3 Se 0.09597(7) -0.09597(7) 0.34522(11) 0.0244(4) Uani 1 2 d S T P . .
Se4 Se 0.28829(10) -0.00212(12) 0.55140(9) 0.0258(3) Uani 1 1 d . . . . .
Cs1 Cs 0.16082(7) -0.16082(7) 0.74163(11) 0.0420(4) Uani 0.9333 2 d S T P . .
Cs2 Cs -0.16267(6) -0.32534(13) 0.36130(11) 0.0420(4) Uani 0.9333 2 d S T P . .
O1W O -0.214(5) -0.528(5) 0.477(4) 0.062(15) Uiso 0.2333 1 d . . P . .
H1WB H -0.1691 -0.5258 0.5102 0.074 Uiso 0.2333 1 d R U P . .
H1WA H -0.2730 -0.5826 0.4740 0.074 Uiso 0.2333 1 d R U P . .
O2W O -0.257(5) -0.514(10) 0.263(4) 0.17(5) Uani 0.4667 2 d S T P . .
H2WA H -0.2218 -0.5433 0.2497 0.198 Uiso 0.4667 1 d R U 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
Cd1 Se1 2.588(4) . ?
Cd1 Se3 2.656(2) 3 ?
Cd1 Se3 2.656(2) 2 ?
Cd1 Se3 2.656(2) . ?
Cd1 Cs2 4.2646(17) 3 ?
Cd1 Cs2 4.2647(17) . ?
Cd1 Cs2 4.2647(17) 2 ?
Cd2 Se2 2.628(2) 8_445 ?
Cd2 Se4 2.6324(15) 4 ?
Cd2 Se4 2.6324(15) 3 ?
Cd2 Se1 2.6461(16) . ?
Cd2 Cs1 4.2802(17) . ?
Cd2 Cs1 4.2802(17) 3 ?
Cd2 Cs2 4.320(2) . ?
Sn1 Se2 2.509(2) . ?
Sn1 Se3 2.519(2) . ?
Sn1 Se4 2.5260(16) 4 ?
Sn1 Se4 2.5261(16) . ?
Sn1 Cs2 4.4585(12) 2 ?
Sn1 Cs2 4.4585(12) . ?
Sn1 Cs1 4.462(2) . ?
Se1 Cd2 2.6461(16) 2 ?
Se1 Cd2 2.6461(16) 3 ?
Se2 Cd2 2.628(2) 15_544 ?
Se2 Cs1 3.6270(15) 15_544 ?
Se2 Cs1 3.6270(15) 14_544 ?
Se3 Cs2 3.6756(14) 2 ?
Se3 Cs2 3.6756(14) . ?
Se4 Cd2 2.6324(15) 2 ?
Se4 Cs1 3.807(2) . ?
Se4 Cs2 3.841(2) 2 ?
Se4 Cs1 3.9304(17) 14_544 ?
Se4 Cs2 3.9319(17) 7 ?
Cs1 O1W 3.35(6) 11 ?
Cs1 O1W 3.35(6) 8_445 ?
Cs1 Se2 3.6270(15) 9 ?
Cs1 Se2 3.6270(15) 8_445 ?
Cs1 Se4 3.807(2) 4 ?
Cs1 Se4 3.9304(17) 9 ?
Cs1 Se4 3.9304(17) 12_445 ?
Cs1 Cd2 4.2802(17) 2 ?
Cs1 Cs2 4.5082(12) 8_445 ?
Cs2 O2W 2.92(10) . ?
Cs2 O1W 3.33(6) 5 ?
Cs2 O1W 3.33(6) . ?
Cs2 Se3 3.6756(14) 3 ?
Cs2 Se4 3.841(2) 4 ?
Cs2 Se4 3.841(2) 3 ?
Cs2 Se4 3.9320(17) 17_544 ?
Cs2 Se4 3.9320(17) 13_444 ?
O1W O1W 1.49(13) 5 ?
O1W Cs1 3.35(6) 15_544 ?

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
Se1 Cd1 Se3 110.74(6) . 3 ?
Se1 Cd1 Se3 110.74(6) . 2 ?
Se3 Cd1 Se3 108.17(6) 3 2 ?
Se1 Cd1 Se3 110.74(6) . . ?
Se3 Cd1 Se3 108.17(6) 3 . ?
Se3 Cd1 Se3 108.17(6) 2 . ?
Se1 Cd1 Cs2 99.13(4) . 3 ?
Se3 Cd1 Cs2 58.811(11) 3 3 ?
Se3 Cd1 Cs2 58.811(11) 2 3 ?
Se3 Cd1 Cs2 150.12(8) . 3 ?
Se1 Cd1 Cs2 99.13(4) . . ?
Se3 Cd1 Cs2 58.809(11) 3 . ?
Se3 Cd1 Cs2 150.12(8) 2 . ?
Se3 Cd1 Cs2 58.810(11) . . ?
Cs2 Cd1 Cs2 117.53(2) 3 . ?
Se1 Cd1 Cs2 99.13(4) . 2 ?
Se3 Cd1 Cs2 150.12(8) 3 2 ?
Se3 Cd1 Cs2 58.809(11) 2 2 ?
Se3 Cd1 Cs2 58.809(11) . 2 ?
Cs2 Cd1 Cs2 117.53(2) 3 2 ?
Cs2 Cd1 Cs2 117.53(2) . 2 ?
Se2 Cd2 Se4 111.99(5) 8_445 4 ?
Se2 Cd2 Se4 111.99(5) 8_445 3 ?
Se4 Cd2 Se4 112.28(8) 4 3 ?
Se2 Cd2 Se1 99.69(9) 8_445 . ?
Se4 Cd2 Se1 110.10(5) 4 . ?
Se4 Cd2 Se1 110.10(5) 3 . ?
Se2 Cd2 Cs1 57.55(3) 8_445 . ?
Se4 Cd2 Cs1 61.50(4) 4 . ?
Se4 Cd2 Cs1 157.16(5) 3 . ?
Se1 Cd2 Cs1 92.26(4) . . ?
Se2 Cd2 Cs1 57.55(3) 8_445 3 ?
Se4 Cd2 Cs1 157.16(5) 4 3 ?
Se4 Cd2 Cs1 61.50(4) 3 3 ?
Se1 Cd2 Cs1 92.27(4) . 3 ?
Cs1 Cd2 Cs1 114.76(6) . 3 ?
Se2 Cd2 Cs2 163.46(7) 8_445 . ?
Se4 Cd2 Cs2 61.55(4) 4 . ?
Se4 Cd2 Cs2 61.55(4) 3 . ?
Se1 Cd2 Cs2 96.85(8) . . ?
Cs1 Cd2 Cs2 121.94(3) . . ?
Cs1 Cd2 Cs2 121.94(3) 3 . ?
Se2 Sn1 Se3 110.03(7) . . ?
Se2 Sn1 Se4 102.14(5) . 4 ?
Se3 Sn1 Se4 112.80(5) . 4 ?
Se2 Sn1 Se4 102.14(5) . . ?
Se3 Sn1 Se4 112.80(5) . . ?
Se4 Sn1 Se4 115.66(8) 4 . ?
Se2 Sn1 Cs2 106.93(4) . 2 ?
Se3 Sn1 Cs2 55.53(3) . 2 ?
Se4 Sn1 Cs2 150.91(5) 4 2 ?
Se4 Sn1 Cs2 59.28(4) . 2 ?
Se2 Sn1 Cs2 106.93(4) . . ?
Se3 Sn1 Cs2 55.53(3) . . ?
Se4 Sn1 Cs2 59.28(4) 4 . ?
Se4 Sn1 Cs2 150.91(5) . . ?
Cs2 Sn1 Cs2 109.75(5) 2 . ?
Se2 Sn1 Cs1 102.54(6) . . ?
Se3 Sn1 Cs1 147.42(6) . . ?
Se4 Sn1 Cs1 58.46(4) 4 . ?
Se4 Sn1 Cs1 58.46(4) . . ?
Cs2 Sn1 Cs1 114.91(3) 2 . ?
Cs2 Sn1 Cs1 114.91(3) . . ?
Cd1 Se1 Cd2 105.82(7) . . ?
Cd1 Se1 Cd2 105.82(7) . 2 ?
Cd2 Se1 Cd2 112.87(6) . 2 ?
Cd1 Se1 Cd2 105.82(7) . 3 ?
Cd2 Se1 Cd2 112.86(6) . 3 ?
Cd2 Se1 Cd2 112.86(6) 2 3 ?
Sn1 Se2 Cd2 99.23(8) . 15_544 ?
Sn1 Se2 Cs1 94.28(3) . 15_544 ?
Cd2 Se2 Cs1 84.76(4) 15_544 15_544 ?
Sn1 Se2 Cs1 94.28(3) . 14_544 ?
Cd2 Se2 Cs1 84.76(4) 15_544 14_544 ?
Cs1 Se2 Cs1 167.40(8) 15_544 14_544 ?
Sn1 Se3 Cd1 104.65(8) . . ?
Sn1 Se3 Cs2 90.07(4) . 2 ?
Cd1 Se3 Cs2 83.00(3) . 2 ?
Sn1 Se3 Cs2 90.07(4) . . ?
Cd1 Se3 Cs2 83.00(3) . . ?
Cs2 Se3 Cs2 165.57(7) 2 . ?
Sn1 Se4 Cd2 105.28(6) . 2 ?
Sn1 Se4 Cs1 87.11(5) . . ?
Cd2 Se4 Cs1 81.09(5) 2 . ?
Sn1 Se4 Cs2 86.29(5) . 2 ?
Cd2 Se4 Cs2 81.40(5) 2 2 ?
Cs1 Se4 Cs2 158.93(5) . 2 ?
Sn1 Se4 Cs1 87.06(5) . 14_544 ?
Cd2 Se4 Cs1 148.95(7) 2 14_544 ?
Cs1 Se4 Cs1 128.67(4) . 14_544 ?
Cs2 Se4 Cs1 70.90(4) 2 14_544 ?
Sn1 Se4 Cs2 128.99(6) . 7 ?
Cd2 Se4 Cs2 115.58(5) 2 7 ?
Cs1 Se4 Cs2 71.23(4) . 7 ?
Cs2 Se4 Cs2 127.51(4) 2 7 ?
Cs1 Se4 Cs2 73.59(3) 14_544 7 ?
O1W Cs1 O1W 41(2) 11 8_445 ?
O1W Cs1 Se2 120.4(12) 11 9 ?
O1W Cs1 Se2 152.4(10) 8_445 9 ?
O1W Cs1 Se2 152.4(10) 11 8_445 ?
O1W Cs1 Se2 120.4(12) 8_445 8_445 ?
Se2 Cs1 Se2 65.48(7) 9 8_445 ?
O1W Cs1 Se4 124.6(11) 11 4 ?
O1W Cs1 Se4 100.0(10) 8_445 4 ?
Se2 Cs1 Se4 107.15(6) 9 4 ?
Se2 Cs1 Se4 71.78(5) 8_445 4 ?
O1W Cs1 Se4 100.0(10) 11 . ?
O1W Cs1 Se4 124.6(11) 8_445 . ?
Se2 Cs1 Se4 71.78(5) 9 . ?
Se2 Cs1 Se4 107.15(6) 8_445 . ?
Se4 Cs1 Se4 68.34(5) 4 . ?
O1W Cs1 Se4 59.2(12) 11 9 ?
O1W Cs1 Se4 93.0(11) 8_445 9 ?
Se2 Cs1 Se4 62.28(4) 9 9 ?
Se2 Cs1 Se4 113.66(6) 8_445 9 ?
Se4 Cs1 Se4 160.70(5) 4 9 ?
Se4 Cs1 Se4 92.529(17) . 9 ?
O1W Cs1 Se4 93.0(11) 11 12_445 ?
O1W Cs1 Se4 59.2(12) 8_445 12_445 ?
Se2 Cs1 Se4 113.66(6) 9 12_445 ?
Se2 Cs1 Se4 62.28(4) 8_445 12_445 ?
Se4 Cs1 Se4 92.530(17) 4 12_445 ?
Se4 Cs1 Se4 160.70(5) . 12_445 ?
Se4 Cs1 Se4 106.44(6) 9 12_445 ?
O1W Cs1 Cd2 161.7(12) 11 . ?
O1W Cs1 Cd2 125.9(11) 8_445 . ?
Se2 Cs1 Cd2 76.46(5) 9 . ?
Se2 Cs1 Cd2 37.69(4) 8_445 . ?
Se4 Cs1 Cd2 37.42(3) 4 . ?
Se4 Cs1 Cd2 77.55(4) . . ?
Se4 Cs1 Cd2 138.55(5) 9 . ?
Se4 Cs1 Cd2 85.66(3) 12_445 . ?
O1W Cs1 Cd2 125.9(11) 11 2 ?
O1W Cs1 Cd2 161.7(12) 8_445 2 ?
Se2 Cs1 Cd2 37.69(4) 9 2 ?
Se2 Cs1 Cd2 76.46(5) 8_445 2 ?
Se4 Cs1 Cd2 77.55(4) 4 2 ?
Se4 Cs1 Cd2 37.42(3) . 2 ?
Se4 Cs1 Cd2 85.66(3) 9 2 ?
Se4 Cs1 Cd2 138.55(5) 12_445 2 ?
Cd2 Cs1 Cd2 62.01(4) . 2 ?
O1W Cs1 Sn1 112.4(10) 11 . ?
O1W Cs1 Sn1 112.4(10) 8_445 . ?
Se2 Cs1 Sn1 93.22(5) 9 . ?
Se2 Cs1 Sn1 93.22(5) 8_445 . ?
Se4 Cs1 Sn1 34.43(3) 4 . ?
Se4 Cs1 Sn1 34.43(3) . . ?
Se4 Cs1 Sn1 126.78(3) 9 . ?
Se4 Cs1 Sn1 126.78(3) 12_445 . ?
Cd2 Cs1 Sn1 55.90(3) . . ?
Cd2 Cs1 Sn1 55.91(3) 2 . ?
O1W Cs1 Cs2 85.4(12) 11 8_445 ?
O1W Cs1 Cs2 47.3(11) 8_445 8_445 ?
Se2 Cs1 Cs2 153.36(5) 9 8_445 ?
Se2 Cs1 Cs2 88.62(3) 8_445 8_445 ?
Se4 Cs1 Cs2 55.67(3) 4 8_445 ?
Se4 Cs1 Cs2 112.91(5) . 8_445 ?
Se4 Cs1 Cs2 140.02(5) 9 8_445 ?
Se4 Cs1 Cs2 53.63(3) 12_445 8_445 ?
Cd2 Cs1 Cs2 79.07(3) . 8_445 ?
Cd2 Cs1 Cs2 133.21(4) 2 8_445 ?
Sn1 Cs1 Cs2 81.58(3) . 8_445 ?
O2W Cs2 O1W 70(2) . 5 ?
O2W Cs2 O1W 70(2) . . ?
O1W Cs2 O1W 26(2) 5 . ?
O2W Cs2 Se3 129.4(12) . 3 ?
O1W Cs2 Se3 123.2(11) 5 3 ?
O1W Cs2 Se3 144.0(11) . 3 ?
O2W Cs2 Se3 129.4(12) . . ?
O1W Cs2 Se3 144.0(11) 5 . ?
O1W Cs2 Se3 123.2(11) . . ?
Se3 Cs2 Se3 71.65(7) 3 . ?
O2W Cs2 Se4 123.5(13) . 4 ?
O1W Cs2 Se4 76.1(11) 5 4 ?
O1W Cs2 Se4 60.4(11) . 4 ?
Se3 Cs2 Se4 106.89(6) 3 4 ?
Se3 Cs2 Se4 67.94(4) . 4 ?
O2W Cs2 Se4 123.5(13) . 3 ?
O1W Cs2 Se4 60.4(11) 5 3 ?
O1W Cs2 Se4 76.1(11) . 3 ?
Se3 Cs2 Se4 67.94(4) 3 3 ?
Se3 Cs2 Se4 106.89(6) . 3 ?
Se4 Cs2 Se4 69.37(5) 4 3 ?
O2W Cs2 Se4 69.1(9) . 17_544 ?
O1W Cs2 Se4 119.7(11) 5 17_544 ?
O1W Cs2 Se4 97.9(11) . 17_544 ?
Se3 Cs2 Se4 116.91(6) 3 17_544 ?
Se3 Cs2 Se4 61.01(4) . 17_544 ?
Se4 Cs2 Se4 91.992(16) 4 17_544 ?
Se4 Cs2 Se4 161.08(5) 3 17_544 ?
O2W Cs2 Se4 69.1(9) . 13_444 ?
O1W Cs2 Se4 97.9(11) 5 13_444 ?
O1W Cs2 Se4 119.7(11) . 13_444 ?
Se3 Cs2 Se4 61.01(4) 3 13_444 ?
Se3 Cs2 Se4 116.91(6) . 13_444 ?
Se4 Cs2 Se4 161.08(5) 4 13_444 ?
Se4 Cs2 Se4 91.992(16) 3 13_444 ?
Se4 Cs2 Se4 106.38(6) 17_544 13_444 ?
O2W Cs2 Cd1 155.7(18) . . ?
O1W Cs2 Cd1 133.4(11) 5 . ?
O1W Cs2 Cd1 133.4(11) . . ?
Se3 Cs2 Cd1 38.19(4) 3 . ?
Se3 Cs2 Cd1 38.19(3) . . ?
Se4 Cs2 Cd1 75.39(4) 4 . ?
Se4 Cs2 Cd1 75.39(4) 3 . ?
Se4 Cs2 Cd1 97.34(4) 17_544 . ?
Se4 Cs2 Cd1 97.34(4) 13_444 . ?
O2W Cs2 Cd2 146.1(18) . . ?
O1W Cs2 Cd2 77.0(11) 5 . ?
O1W Cs2 Cd2 77.0(11) . . ?
Se3 Cs2 Cd2 75.82(4) 3 . ?
Se3 Cs2 Cd2 75.82(4) . . ?
Se4 Cs2 Cd2 37.05(3) 4 . ?
Se4 Cs2 Cd2 37.05(3) 3 . ?
Se4 Cs2 Cd2 124.39(3) 17_544 . ?
Se4 Cs2 Cd2 124.39(3) 13_444 . ?
Cd1 Cs2 Cd2 58.20(4) . . ?
O2W Cs2 Sn1 129.81(14) . . ?
O1W Cs2 Sn1 109.7(11) 5 . ?
O1W Cs2 Sn1 89.7(11) . . ?
Se3 Cs2 Sn1 94.10(5) 3 . ?
Se3 Cs2 Sn1 34.40(3) . . ?
Se4 Cs2 Sn1 34.43(3) 4 . ?
Se4 Cs2 Sn1 92.69(4) 3 . ?
Se4 Cs2 Sn1 69.12(3) 17_544 . ?
Se4 Cs2 Sn1 150.47(5) 13_444 . ?
Cd1 Cs2 Sn1 55.98(3) . . ?
Cd2 Cs2 Sn1 55.67(2) . . ?
O1W O1W Cs2 77.1(11) 5 . ?
O1W O1W Cs1 158.7(10) 5 15_544 ?
Cs2 O1W Cs1 84.9(14) . 15_544 ?

_refine_diff_density_max         1.304
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.229


# start Validation Reply Form
_vrf_PLAT987_wky                 
;
PROBLEM: PLAT987_ALERT_1_B The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check
RESPONSE: For validabsolute structure assignments, Flack x should be <0.04, and the current value of 0.033 is acceptable.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_wky_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2133522'
loop_
_audit_author_name
_audit_author_address
'Kai-Yao Wang'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2022-04-11 deposited with the CCDC.	2022-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cd4 H10 K6 O5 Se13 Sn3'
_chemical_formula_weight         2156.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_H-M_alt        'R 3 m :H'
_space_group_name_Hall           'R 3 -2"'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   14.8258(2)
_cell_length_b                   14.8258(2)
_cell_length_c                   16.0744(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3059.86(11)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3190
_cell_measurement_theta_min      6.5220
_cell_measurement_theta_max      78.2510

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.511
_exptl_crystal_F_000             2844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    49.632
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.22212
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3771
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         7.429
_diffrn_reflns_theta_max         74.417
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_point_group_measured_fraction_full 0.915
_reflns_number_total             1410
_reflns_number_gt                1372
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_max     0.813
_reflns_Friedel_fraction_full    0.834

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²+30.8032P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 578 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.036(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1410
_refine_ls_number_parameters     64
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0916
_refine_ls_wR_factor_gt          0.0912
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.0000 1.0000 0.81084(11) 0.0325(4) Uani 1 6 d S T P . .
Cd2 Cd 0.90203(6) 0.80407(12) 1.01882(7) 0.0484(4) Uani 1 2 d S T P . .
Sn1 Sn 0.81876(4) 0.63753(9) 1.21646(8) 0.0434(3) Uani 1 2 d S T P . .
Se1 Se 1.0000 1.0000 0.97155(18) 0.0376(6) Uani 1 6 d S T P . .
Se2 Se 0.91354(8) 0.82709(15) 1.18015(12) 0.0517(5) Uani 1 2 d S T P . .
Se3 Se 1.09650(8) 1.19299(16) 0.75446(13) 0.0541(5) Uani 1 2 d S T P . .
Se4 Se 0.71022(14) 0.71192(16) 0.96620(16) 0.0794(7) Uani 1 1 d . . . . .
K1 K 1.1515(4) 0.8485(4) 1.1546(7) 0.111(3) Uani 1 2 d S T P . .
K2 K 1.3115(8) 1.1557(4) 0.7776(8) 0.128(3) Uani 1 2 d S T P . .
O1W O 1.223(6) 0.777(6) 1.282(8) 0.26(8) Uani 0.5 2 d S T P . .
H1WA H 1.2890 0.8026 1.2773 0.314 Uiso 0.5 1 d R U P . .
O2W O 1.481(5) 1.241(2) 0.679(3) 0.23(3) Uani 1 2 d S T P . .
H2WA H 1.5183 1.2138 0.6864 0.271 Uiso 1 1 d R U . . .


_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
Cd1 Se1 2.583(3) . ?
Cd1 Se3 2.638(2) 3_675 ?
Cd1 Se3 2.638(2) 2_765 ?
Cd1 Se3 2.638(2) . ?
Cd1 K2 4.035(10) 3_675 ?
Cd1 K2 4.035(10) . ?
Cd1 K2 4.035(10) 2_765 ?
Cd2 Se4 2.605(2) . ?
Cd2 Se4 2.605(2) 5_655 ?
Cd2 Se2 2.610(2) . ?
Cd2 Se1 2.6279(17) . ?
Cd2 K1 4.054(8) 3_675 ?
Cd2 K1 4.054(8) . ?
Cd2 K2 4.152(12) 3_675 ?
Sn1 Se2 2.503(2) . ?
Sn1 Se3 2.513(3) 7_445 ?
Sn1 Se4 2.5148(19) 9_565 ?
Sn1 Se4 2.5147(19) 10_665 ?
Se1 Cd2 2.6279(17) 2_765 ?
Se1 Cd2 2.6279(17) 3_675 ?
Se2 K1 3.405(8) 3_675 ?
Se2 K1 3.405(8) . ?
Se3 Sn1 2.513(3) 13_554 ?
Se3 K2 3.516(8) . ?
Se3 K2 3.516(9) 2_765 ?
Se4 Sn1 2.5147(19) 14_654 ?
Se4 K1 3.702(9) 3_675 ?
Se4 K2 3.736(11) 3_675 ?
Se4 K2 3.911(8) 8_655 ?
Se4 K1 3.919(7) 13_444 ?
K1 O1W 2.76(8) . ?
K1 Se2 3.405(8) 2_765 ?
K1 O2W 3.42(6) 14_755 ?
K1 Se4 3.702(9) 5_655 ?
K1 Se4 3.702(9) 2_765 ?
K1 Se4 3.919(7) 7 ?
K1 Se4 3.919(7) 10_665 ?
K1 Cd2 4.054(8) 2_765 ?
K1 K2 4.669(7) 7_445 ?
K1 K2 4.669(7) 9_675 ?
K2 O2W 2.70(5) . ?
K2 O1W 2.86(16) 9_674 ?
K2 Se3 3.516(8) 3_675 ?
K2 Se4 3.736(11) 4_775 ?
K2 Se4 3.736(11) 2_765 ?
K2 Se4 3.911(8) 17_654 ?
K2 Se4 3.911(8) 15_664 ?
K2 Cd2 4.152(12) 2_765 ?
K2 K1 4.669(7) 13_554 ?
K2 K1 4.669(7) 14_754 ?
O1W K2 2.86(16) 14_755 ?
O2W K1 3.42(6) 9_674 ?

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
Se1 Cd1 Se3 110.09(6) . 3_675 ?
Se1 Cd1 Se3 110.09(6) . 2_765 ?
Se3 Cd1 Se3 108.85(6) 3_675 2_765 ?
Se1 Cd1 Se3 110.09(6) . . ?
Se3 Cd1 Se3 108.85(6) 3_675 . ?
Se3 Cd1 Se3 108.85(6) 2_765 . ?
Se1 Cd1 K2 97.6(2) . 3_675 ?
Se3 Cd1 K2 59.27(6) 3_675 3_675 ?
Se3 Cd1 K2 59.27(7) 2_765 3_675 ?
Se3 Cd1 K2 152.3(2) . 3_675 ?
Se1 Cd1 K2 97.6(2) . . ?
Se3 Cd1 K2 59.27(6) 3_675 . ?
Se3 Cd1 K2 152.3(2) 2_765 . ?
Se3 Cd1 K2 59.27(7) . . ?
K2 Cd1 K2 118.27(9) 3_675 . ?
Se1 Cd1 K2 97.6(2) . 2_765 ?
Se3 Cd1 K2 152.3(2) 3_675 2_765 ?
Se3 Cd1 K2 59.27(6) 2_765 2_765 ?
Se3 Cd1 K2 59.27(6) . 2_765 ?
K2 Cd1 K2 118.27(9) 3_675 2_765 ?
K2 Cd1 K2 118.27(9) . 2_765 ?
Se4 Cd2 Se4 112.11(13) . 5_655 ?
Se4 Cd2 Se2 111.97(7) . . ?
Se4 Cd2 Se2 111.97(7) 5_655 . ?
Se4 Cd2 Se1 109.94(6) . . ?
Se4 Cd2 Se1 109.93(6) 5_655 . ?
Se2 Cd2 Se1 100.30(9) . . ?
Se4 Cd2 K1 63.21(16) . 3_675 ?
Se4 Cd2 K1 158.14(10) 5_655 3_675 ?
Se2 Cd2 K1 56.59(15) . 3_675 ?
Se1 Cd2 K1 91.19(8) . 3_675 ?
Se4 Cd2 K1 158.14(10) . . ?
Se4 Cd2 K1 63.21(16) 5_655 . ?
Se2 Cd2 K1 56.59(16) . . ?
Se1 Cd2 K1 91.19(8) . . ?
K1 Cd2 K1 112.4(3) 3_675 . ?
Se4 Cd2 K2 62.25(9) . 3_675 ?
Se4 Cd2 K2 62.25(9) 5_655 3_675 ?
Se2 Cd2 K2 165.57(18) . 3_675 ?
Se1 Cd2 K2 94.13(18) . 3_675 ?
K1 Cd2 K2 123.57(16) 3_675 3_675 ?
K1 Cd2 K2 123.57(15) . 3_675 ?
Se2 Sn1 Se3 111.13(8) . 7_445 ?
Se2 Sn1 Se4 101.27(6) . 9_565 ?
Se3 Sn1 Se4 113.28(7) 7_445 9_565 ?
Se2 Sn1 Se4 101.27(6) . 10_665 ?
Se3 Sn1 Se4 113.28(7) 7_445 10_665 ?
Se4 Sn1 Se4 115.16(14) 9_565 10_665 ?
Cd1 Se1 Cd2 106.80(7) . . ?
Cd1 Se1 Cd2 106.81(7) . 2_765 ?
Cd2 Se1 Cd2 112.00(6) . 2_765 ?
Cd1 Se1 Cd2 106.81(7) . 3_675 ?
Cd2 Se1 Cd2 112.00(6) . 3_675 ?
Cd2 Se1 Cd2 112.00(6) 2_765 3_675 ?
Sn1 Se2 Cd2 96.98(9) . . ?
Sn1 Se2 K1 96.13(10) . 3_675 ?
Cd2 Se2 K1 83.63(19) . 3_675 ?
Sn1 Se2 K1 96.13(10) . . ?
Cd2 Se2 K1 83.63(19) . . ?
K1 Se2 K1 163.3(3) 3_675 . ?
Sn1 Se3 Cd1 104.53(8) 13_554 . ?
Sn1 Se3 K2 89.4(2) 13_554 . ?
Cd1 Se3 K2 80.56(11) . . ?
Sn1 Se3 K2 89.5(2) 13_554 2_765 ?
Cd1 Se3 K2 80.56(11) . 2_765 ?
K2 Se3 K2 160.2(3) . 2_765 ?
Sn1 Se4 Cd2 105.07(8) 14_654 . ?
Sn1 Se4 K1 86.95(12) 14_654 3_675 ?
Cd2 Se4 K1 77.88(16) . 3_675 ?
Sn1 Se4 K2 84.59(18) 14_654 3_675 ?
Cd2 Se4 K2 79.65(12) . 3_675 ?
K1 Se4 K2 153.0(2) 3_675 3_675 ?
Sn1 Se4 K2 131.45(16) 14_654 8_655 ?
Cd2 Se4 K2 114.56(15) . 8_655 ?
K1 Se4 K2 75.6(2) 3_675 8_655 ?
K2 Se4 K2 128.07(11) 3_675 8_655 ?
Sn1 Se4 K1 84.16(13) 14_654 13_444 ?
Cd2 Se4 K1 152.19(18) . 13_444 ?
K1 Se4 K1 129.42(10) 3_675 13_444 ?
K2 Se4 K1 75.13(19) 3_675 13_444 ?
K2 Se4 K1 73.86(19) 8_655 13_444 ?
O1W K1 Se2 117(3) . 2_765 ?
O1W K1 Se2 117(3) . . ?
Se2 K1 Se2 68.76(19) 2_765 . ?
O1W K1 O2W 68(4) . 14_755 ?
Se2 K1 O2W 62.0(7) 2_765 14_755 ?
Se2 K1 O2W 62.0(7) . 14_755 ?
O1W K1 Se4 130(2) . 5_655 ?
Se2 K1 Se4 112.7(3) 2_765 5_655 ?
Se2 K1 Se4 74.79(14) . 5_655 ?
O2W K1 Se4 135.5(6) 14_755 5_655 ?
O1W K1 Se4 130(2) . 2_765 ?
Se2 K1 Se4 74.79(14) 2_765 2_765 ?
Se2 K1 Se4 112.7(3) . 2_765 ?
O2W K1 Se4 135.5(6) 14_755 2_765 ?
Se4 K1 Se4 70.0(2) 5_655 2_765 ?
O1W K1 Se4 59.7(14) . 7 ?
Se2 K1 Se4 63.50(12) 2_765 7 ?
Se2 K1 Se4 117.1(3) . 7 ?
O2W K1 Se4 60.5(4) 14_755 7 ?
Se4 K1 Se4 161.6(2) 5_655 7 ?
Se4 K1 Se4 91.88(4) 2_765 7 ?
O1W K1 Se4 59.7(14) . 10_665 ?
Se2 K1 Se4 117.1(3) 2_765 10_665 ?
Se2 K1 Se4 63.51(12) . 10_665 ?
O2W K1 Se4 60.5(4) 14_755 10_665 ?
Se4 K1 Se4 91.88(4) 5_655 10_665 ?
Se4 K1 Se4 161.6(2) 2_765 10_665 ?
Se4 K1 Se4 106.0(3) 7 10_665 ?
O1W K1 Cd2 146.6(8) . 2_765 ?
Se2 K1 Cd2 39.78(9) 2_765 2_765 ?
Se2 K1 Cd2 80.70(18) . 2_765 ?
O2W K1 Cd2 101.3(8) 14_755 2_765 ?
Se4 K1 Cd2 80.69(19) 5_655 2_765 ?
Se4 K1 Cd2 38.91(9) 2_765 2_765 ?
Se4 K1 Cd2 87.24(8) 7 2_765 ?
Se4 K1 Cd2 144.1(2) 10_665 2_765 ?
O1W K1 Cd2 146.6(8) . . ?
Se2 K1 Cd2 80.70(18) 2_765 . ?
Se2 K1 Cd2 39.78(9) . . ?
O2W K1 Cd2 101.3(8) 14_755 . ?
Se4 K1 Cd2 38.91(9) 5_655 . ?
Se4 K1 Cd2 80.69(19) 2_765 . ?
Se4 K1 Cd2 144.1(2) 7 . ?
Se4 K1 Cd2 87.24(8) 10_665 . ?
Cd2 K1 Cd2 65.01(14) 2_765 . ?
O1W K1 K2 76.7(18) . 7_445 ?
Se2 K1 K2 156.0(2) 2_765 7_445 ?
Se2 K1 K2 87.61(11) . 7_445 ?
O2W K1 K2 111.2(4) 14_755 7_445 ?
Se4 K1 K2 54.22(17) 5_655 7_445 ?
Se4 K1 K2 112.7(3) 2_765 7_445 ?
Se4 K1 K2 135.8(3) 7 7_445 ?
Se4 K1 K2 50.65(16) 10_665 7_445 ?
Cd2 K1 K2 134.9(3) 2_765 7_445 ?
Cd2 K1 K2 78.28(15) . 7_445 ?
O1W K1 K2 76.7(18) . 9_675 ?
Se2 K1 K2 87.61(11) 2_765 9_675 ?
Se2 K1 K2 156.0(2) . 9_675 ?
O2W K1 K2 111.2(4) 14_755 9_675 ?
Se4 K1 K2 112.7(3) 5_655 9_675 ?
Se4 K1 K2 54.22(17) 2_765 9_675 ?
Se4 K1 K2 50.65(16) 7 9_675 ?
Se4 K1 K2 135.8(3) 10_665 9_675 ?
Cd2 K1 K2 78.28(15) 2_765 9_675 ?
Cd2 K1 K2 134.9(3) . 9_675 ?
K2 K1 K2 115.5(3) 7_445 9_675 ?
O2W K2 O1W 78(3) . 9_674 ?
O2W K2 Se3 124.9(10) . . ?
O1W K2 Se3 65.2(16) 9_674 . ?
O2W K2 Se3 124.9(10) . 3_675 ?
O1W K2 Se3 65.2(17) 9_674 3_675 ?
Se3 K2 Se3 75.2(2) . 3_675 ?
O2W K2 Se4 122.9(11) . 4_775 ?
O1W K2 Se4 135.0(13) 9_674 4_775 ?
Se3 K2 Se4 70.70(14) . 4_775 ?
Se3 K2 Se4 112.1(3) 3_675 4_775 ?
O2W K2 Se4 122.9(10) . 2_765 ?
O1W K2 Se4 135.0(13) 9_674 2_765 ?
Se3 K2 Se4 112.1(3) . 2_765 ?
Se3 K2 Se4 70.70(14) 3_675 2_765 ?
Se4 K2 Se4 70.7(2) 4_775 2_765 ?
O2W K2 Se4 65.6(7) . 17_654 ?
O1W K2 Se4 59.3(8) 9_674 17_654 ?
Se3 K2 Se4 60.63(13) . 17_654 ?
Se3 K2 Se4 119.1(3) 3_675 17_654 ?
Se4 K2 Se4 91.50(5) 4_775 17_654 ?
Se4 K2 Se4 162.1(3) 2_765 17_654 ?
O2W K2 Se4 65.6(7) . 15_664 ?
O1W K2 Se4 59.3(8) 9_674 15_664 ?
Se3 K2 Se4 119.1(3) . 15_664 ?
Se3 K2 Se4 60.63(13) 3_675 15_664 ?
Se4 K2 Se4 162.1(3) 4_775 15_664 ?
Se4 K2 Se4 91.50(5) 2_765 15_664 ?
Se4 K2 Se4 106.3(3) 17_654 15_664 ?
O2W K2 Cd1 151.6(15) . . ?
O1W K2 Cd1 73(2) 9_674 . ?
Se3 K2 Cd1 40.17(11) . . ?
Se3 K2 Cd1 40.17(11) 3_675 . ?
Se4 K2 Cd1 79.20(18) 4_775 . ?
Se4 K2 Cd1 79.20(18) 2_765 . ?
Se4 K2 Cd1 98.9(2) 17_654 . ?
Se4 K2 Cd1 98.9(2) 15_664 . ?
O2W K2 Cd2 147.0(15) . 2_765 ?
O1W K2 Cd2 135(2) 9_674 2_765 ?
Se3 K2 Cd2 79.52(19) . 2_765 ?
Se3 K2 Cd2 79.52(19) 3_675 2_765 ?
Se4 K2 Cd2 38.10(12) 4_775 2_765 ?
Se4 K2 Cd2 38.10(12) 2_765 2_765 ?
Se4 K2 Cd2 125.67(14) 17_654 2_765 ?
Se4 K2 Cd2 125.67(14) 15_664 2_765 ?
Cd1 K2 Cd2 61.44(15) . 2_765 ?
O2W K2 K1 72.7(6) . 13_554 ?
O1W K2 K1 109.5(9) 9_674 13_554 ?
Se3 K2 K1 82.04(10) . 13_554 ?
Se3 K2 K1 156.7(2) 3_675 13_554 ?
Se4 K2 K1 54.22(15) 4_775 13_554 ?
Se4 K2 K1 114.7(3) 2_765 13_554 ?
Se4 K2 K1 50.17(14) 17_654 13_554 ?
Se4 K2 K1 138.2(3) 15_664 13_554 ?
Cd1 K2 K1 116.91(15) . 13_554 ?
Cd2 K2 K1 91.7(2) 2_765 13_554 ?
O2W K2 K1 72.7(6) . 14_754 ?
O1W K2 K1 109.5(9) 9_674 14_754 ?
Se3 K2 K1 156.7(2) . 14_754 ?
Se3 K2 K1 82.04(10) 3_675 14_754 ?
Se4 K2 K1 114.7(3) 4_775 14_754 ?
Se4 K2 K1 54.22(15) 2_765 14_754 ?
Se4 K2 K1 138.2(3) 17_654 14_754 ?
Se4 K2 K1 50.17(14) 15_664 14_754 ?
Cd1 K2 K1 116.91(15) . 14_754 ?
Cd2 K2 K1 91.7(2) 2_765 14_754 ?
K1 K2 K1 120.0(3) 13_554 14_754 ?
K1 O1W K2 114(5) . 14_755 ?
K2 O2W K1 100(2) . 9_674 ?

_refine_diff_density_max         1.124
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.178


# start Validation Reply Form
_vrf_PLAT420_wky                 
;
D-H Bond Without Acceptor O2W --H2WA . Please Check
RESPONSE:These alert is generated because there are large voids in the structure.
;
# end Validation Reply Form
