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

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

data_exp_4
_database_code_depnum_ccdc_archive 'CCDC 2076910'
loop_
_audit_author_name
_audit_author_address
terigele
;Inner Mongolia Normal University
China
;
_audit_update_record             
;
2021-04-12 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_audit_creation_date             2020-11-19
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(Hg2 K4 Se8 Sn2)'
_chemical_formula_sum            'Hg K2 Se4 Sn'
_chemical_formula_weight         713.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_H-M_alt        'I 4/m c m'
_space_group_name_Hall           '-I 4 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-y, x, z'
4 'y, -x, z'
5 '-x, y, -z+1/2'
6 'x, -y, -z+1/2'
7 'y, x, -z+1/2'
8 '-y, -x, -z+1/2'
9 'x+1/2, y+1/2, z+1/2'
10 '-x+1/2, -y+1/2, z+1/2'
11 '-y+1/2, x+1/2, z+1/2'
12 'y+1/2, -x+1/2, z+1/2'
13 '-x+1/2, y+1/2, -z+1'
14 'x+1/2, -y+1/2, -z+1'
15 'y+1/2, x+1/2, -z+1'
16 '-y+1/2, -x+1/2, -z+1'
17 '-x, -y, -z'
18 'x, y, -z'
19 'y, -x, -z'
20 '-y, x, -z'
21 'x, -y, z-1/2'
22 '-x, y, z-1/2'
23 '-y, -x, z-1/2'
24 'y, x, z-1/2'
25 '-x+1/2, -y+1/2, -z+1/2'
26 'x+1/2, y+1/2, -z+1/2'
27 'y+1/2, -x+1/2, -z+1/2'
28 '-y+1/2, x+1/2, -z+1/2'
29 'x+1/2, -y+1/2, z'
30 '-x+1/2, y+1/2, z'
31 '-y+1/2, -x+1/2, z'
32 'y+1/2, x+1/2, z'

_cell_length_a                   8.0531(5)
_cell_length_b                   8.0531(5)
_cell_length_c                   6.9501(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     450.73(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    293
_cell_measurement_temperature    292.22(10)
_cell_measurement_theta_max      28.0010
_cell_measurement_theta_min      3.8560
_exptl_absorpt_coefficient_mu    36.763
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.01418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    5.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            439
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.61
_diffrn_reflns_theta_min         3.58
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.22(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9130
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00 -21.00   1.00    1.31    --  -18.95 -30.00 134.00   39
  2  ω     39.00  94.00   1.00    1.31    --   18.88 178.00 -30.00   55
  3  ω     41.00  78.00   1.00    1.31    --   18.88 178.00  60.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0832831000
_diffrn_orient_matrix_UB_12      -0.0278580000
_diffrn_orient_matrix_UB_13      -0.0081173000
_diffrn_orient_matrix_UB_21      0.0136110000
_diffrn_orient_matrix_UB_22      -0.0192446000
_diffrn_orient_matrix_UB_23      -0.0982958000
_diffrn_orient_matrix_UB_31      0.0252277000
_diffrn_orient_matrix_UB_32      -0.0813395000
_diffrn_orient_matrix_UB_33      0.0260955000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                124
_reflns_number_total             130
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         4.067
_refine_diff_density_min         -5.803
_refine_diff_density_rms         0.850
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.330
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         130
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0960
_refine_ls_restrained_S_all      1.298
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0928P)²+266.7308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2515
_refine_ls_wR_factor_ref         0.2524
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Hg1 \\sim Sn1: within 1.7A with sigma of 0.005 and sigma for terminal atoms of 0.005
2. Others
 Fixed Sof: Hg1(0.0625) Sn1(0.0625)
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.3278(5) 0.8278(5) 0.5000 0.0188(18) Uani 1 4 d S . .
K1 K 0.0000 1.0000 0.2500 0.032(5) Uani 1 8 d S . .
Hg1 Hg 0.5000 1.0000 0.2500 0.0199(19) Uani 0.50 8 d SPU . 1
Sn1 Sn 0.5000 1.0000 0.2500 0.020(2) Uani 0.50 8 d SPU . 2


_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
Se1 K1 3.4513(16) 9_545 ?
Se1 K1 3.4513(16) 25_565 ?
Se1 K1 3.4513(16) 17_576 ?
Se1 K1 3.4513(16) . ?
Se1 Hg1 2.620(5) 17_676 ?
Se1 Hg1 2.620(5) . ?
Se1 Sn1 2.620(5) . ?
Se1 Sn1 2.620(5) 17_676 ?
K1 Se1 3.4513(16) 9_454 ?
K1 Se1 3.4513(16) 25_565 ?
K1 Se1 3.4513(16) 19_466 ?
K1 Se1 3.4513(16) 3_665 ?
K1 Se1 3.4512(16) 27_465 ?
K1 Se1 3.4512(16) 17_576 ?
K1 Se1 3.4513(16) 11_554 ?
K1 K1 3.4751(4) 17_575 ?
K1 K1 3.4751(4) 17_576 ?
K1 Hg1 4.0265(3) 25_565 ?
K1 Sn1 4.0265(3) 25_565 ?
Hg1 Se1 2.620(5) 11_654 ?
Hg1 Se1 2.620(5) 27_465 ?
Hg1 Se1 2.620(5) 17_676 ?
Hg1 K1 4.0266(3) 1_655 ?
Hg1 K1 4.0266(3) 25_575 ?
Hg1 K1 4.0265(3) 25_565 ?
Hg1 Hg1 3.4751(4) 17_676 ?
Hg1 Hg1 3.4751(4) 17_675 ?
Sn1 Se1 2.620(5) 11_654 ?
Sn1 Se1 2.620(5) 27_465 ?
Sn1 Se1 2.620(5) 17_676 ?
Sn1 K1 4.0266(3) 25_575 ?
Sn1 K1 4.0266(3) 1_655 ?
Sn1 K1 4.0265(3) 25_565 ?

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
K1 Se1 K1 150.2(2) 9_545 . ?
K1 Se1 K1 111.17(8) 25_565 . ?
K1 Se1 K1 60.46(3) 25_565 9_545 ?
K1 Se1 K1 60.46(3) . 17_576 ?
K1 Se1 K1 111.17(8) 9_545 17_576 ?
K1 Se1 K1 150.2(2) 25_565 17_576 ?
Hg1 Se1 K1 121.74(9) . 17_576 ?
Hg1 Se1 K1 121.74(9) . 9_545 ?
Hg1 Se1 K1 81.86(3) 17_676 9_545 ?
Hg1 Se1 K1 81.86(3) . . ?
Hg1 Se1 K1 81.86(3) . 25_565 ?
Hg1 Se1 K1 121.74(9) 17_676 . ?
Hg1 Se1 K1 81.86(3) 17_676 17_576 ?
Hg1 Se1 K1 121.74(9) 17_676 25_565 ?
Hg1 Se1 Hg1 83.09(18) . 17_676 ?
Hg1 Se1 Sn1 83.09(18) . 17_676 ?
Sn1 Se1 K1 81.86(3) 17_676 17_576 ?
Sn1 Se1 K1 121.74(9) . 17_576 ?
Sn1 Se1 K1 121.74(9) . 9_545 ?
Sn1 Se1 K1 81.86(3) 17_676 9_545 ?
Sn1 Se1 K1 81.86(3) . 25_565 ?
Sn1 Se1 K1 121.74(9) 17_676 25_565 ?
Sn1 Se1 K1 81.86(3) . . ?
Sn1 Se1 K1 121.74(9) 17_676 . ?
Sn1 Se1 Hg1 0.0 . . ?
Sn1 Se1 Hg1 0.0 17_676 17_676 ?
Sn1 Se1 Hg1 83.09(18) . 17_676 ?
Sn1 Se1 Sn1 83.09(18) . 17_676 ?
Se1 K1 Se1 68.83(8) . 25_565 ?
Se1 K1 Se1 132.63(18) 3_665 25_565 ?
Se1 K1 Se1 119.54(3) 9_454 25_565 ?
Se1 K1 Se1 75.318(14) 11_554 25_565 ?
Se1 K1 Se1 80.20(16) 3_665 9_454 ?
Se1 K1 Se1 75.318(14) 27_465 25_565 ?
Se1 K1 Se1 150.2(2) 17_576 25_565 ?
Se1 K1 Se1 119.54(3) 3_665 19_466 ?
Se1 K1 Se1 132.63(18) 9_454 19_466 ?
Se1 K1 Se1 80.19(16) 25_565 19_466 ?
Se1 K1 Se1 75.318(14) . 19_466 ?
Se1 K1 Se1 150.2(2) 27_465 19_466 ?
Se1 K1 Se1 75.318(14) 17_576 19_466 ?
Se1 K1 Se1 68.83(8) 11_554 19_466 ?
Se1 K1 Se1 119.54(3) 17_576 . ?
Se1 K1 Se1 132.63(18) 11_554 . ?
Se1 K1 Se1 68.83(8) 27_465 3_665 ?
Se1 K1 Se1 80.19(16) 27_465 . ?
Se1 K1 Se1 132.63(18) 27_465 17_576 ?
Se1 K1 Se1 119.54(3) 27_465 11_554 ?
Se1 K1 Se1 80.20(16) 17_576 11_554 ?
Se1 K1 Se1 68.83(8) 17_576 9_454 ?
Se1 K1 Se1 75.318(14) 11_554 9_454 ?
Se1 K1 Se1 150.2(2) . 9_454 ?
Se1 K1 Se1 75.318(14) 27_465 9_454 ?
Se1 K1 Se1 75.318(14) 17_576 3_665 ?
Se1 K1 Se1 150.2(2) 11_554 3_665 ?
Se1 K1 Se1 75.318(14) . 3_665 ?
Se1 K1 K1 120.228(16) . 17_575 ?
Se1 K1 K1 59.772(16) 11_554 17_575 ?
Se1 K1 K1 120.228(16) 17_576 17_575 ?
Se1 K1 K1 59.771(16) 27_465 17_575 ?
Se1 K1 K1 59.772(16) 25_565 17_575 ?
Se1 K1 K1 120.228(16) 19_466 17_575 ?
Se1 K1 K1 59.772(16) 9_454 17_575 ?
Se1 K1 K1 120.228(16) 3_665 17_575 ?
Se1 K1 K1 59.772(16) . 17_576 ?
Se1 K1 K1 120.229(16) 11_554 17_576 ?
Se1 K1 K1 120.228(16) 27_465 17_576 ?
Se1 K1 K1 59.771(16) 17_576 17_576 ?
Se1 K1 K1 59.772(16) 19_466 17_576 ?
Se1 K1 K1 120.228(16) 25_565 17_576 ?
Se1 K1 K1 120.228(16) 9_454 17_576 ?
Se1 K1 K1 59.772(16) 3_665 17_576 ?
Se1 K1 Hg1 66.31(9) . 25_565 ?
Se1 K1 Hg1 66.31(9) 11_554 25_565 ?
Se1 K1 Hg1 113.69(9) 27_465 25_565 ?
Se1 K1 Hg1 113.69(9) 17_576 25_565 ?
Se1 K1 Hg1 40.10(8) 25_565 25_565 ?
Se1 K1 Hg1 40.10(8) 19_466 25_565 ?
Se1 K1 Hg1 139.90(8) 3_665 25_565 ?
Se1 K1 Hg1 139.90(8) 9_454 25_565 ?
Se1 K1 Sn1 66.31(9) . 25_565 ?
Se1 K1 Sn1 139.90(8) 3_665 25_565 ?
Se1 K1 Sn1 113.69(9) 17_576 25_565 ?
Se1 K1 Sn1 66.31(9) 11_554 25_565 ?
Se1 K1 Sn1 40.10(8) 19_466 25_565 ?
Se1 K1 Sn1 113.69(9) 27_465 25_565 ?
Se1 K1 Sn1 139.90(8) 9_454 25_565 ?
Se1 K1 Sn1 40.10(8) 25_565 25_565 ?
K1 K1 K1 180.0 17_576 17_575 ?
K1 K1 Hg1 90.0 17_575 25_565 ?
K1 K1 Hg1 90.0 17_576 25_565 ?
K1 K1 Sn1 90.0 17_575 25_565 ?
K1 K1 Sn1 90.0 17_576 25_565 ?
Sn1 K1 Hg1 0.0 25_565 25_565 ?
Se1 Hg1 Se1 116.09(10) 17_676 11_654 ?
Se1 Hg1 Se1 96.91(18) 27_465 11_654 ?
Se1 Hg1 Se1 116.09(10) . 11_654 ?
Se1 Hg1 Se1 116.10(10) 17_676 27_465 ?
Se1 Hg1 Se1 96.91(18) 17_676 . ?
Se1 Hg1 Se1 116.09(10) 27_465 . ?
Se1 Hg1 K1 58.05(5) 17_676 1_655 ?
Se1 Hg1 K1 121.95(5) 11_654 . ?
Se1 Hg1 K1 121.95(5) 27_465 1_655 ?
Se1 Hg1 K1 121.95(5) 17_676 . ?
Se1 Hg1 K1 58.05(5) . . ?
Se1 Hg1 K1 58.05(5) 27_465 . ?
Se1 Hg1 K1 58.05(5) 27_465 25_575 ?
Se1 Hg1 K1 121.95(5) . 25_575 ?
Se1 Hg1 K1 121.95(5) 11_654 25_575 ?
Se1 Hg1 K1 121.95(5) . 1_655 ?
Se1 Hg1 K1 58.05(5) 17_676 25_575 ?
Se1 Hg1 K1 58.05(5) 11_654 1_655 ?
Se1 Hg1 K1 58.05(5) 11_654 25_565 ?
Se1 Hg1 K1 121.95(5) 17_676 25_565 ?
Se1 Hg1 K1 58.05(5) . 25_565 ?
Se1 Hg1 K1 121.95(5) 27_465 25_565 ?
Se1 Hg1 Hg1 48.45(9) 27_465 17_675 ?
Se1 Hg1 Hg1 131.54(9) 17_676 17_675 ?
Se1 Hg1 Hg1 48.45(9) 17_676 17_676 ?
Se1 Hg1 Hg1 131.55(9) . 17_675 ?
Se1 Hg1 Hg1 48.46(9) . 17_676 ?
Se1 Hg1 Hg1 131.55(9) 11_654 17_676 ?
Se1 Hg1 Hg1 48.46(9) 11_654 17_675 ?
Se1 Hg1 Hg1 131.54(9) 27_465 17_676 ?
K1 Hg1 K1 180.0 . 1_655 ?
K1 Hg1 K1 90.0 25_565 1_655 ?
K1 Hg1 K1 90.0 . 25_575 ?
K1 Hg1 K1 90.0 1_655 25_575 ?
K1 Hg1 K1 180.0 25_565 25_575 ?
K1 Hg1 K1 90.0 25_565 . ?
Hg1 Hg1 K1 90.0 17_675 25_575 ?
Hg1 Hg1 K1 90.0 17_676 25_575 ?
Hg1 Hg1 K1 90.0 17_676 . ?
Hg1 Hg1 K1 90.0 17_676 25_565 ?
Hg1 Hg1 K1 90.0 17_675 1_655 ?
Hg1 Hg1 K1 90.0 17_675 25_565 ?
Hg1 Hg1 K1 90.0 17_676 1_655 ?
Hg1 Hg1 K1 90.0 17_675 . ?
Hg1 Hg1 Hg1 180.0 17_676 17_675 ?
Se1 Sn1 Se1 116.09(10) 17_676 11_654 ?
Se1 Sn1 Se1 96.91(18) 27_465 11_654 ?
Se1 Sn1 Se1 116.09(10) . 11_654 ?
Se1 Sn1 Se1 116.10(10) 17_676 27_465 ?
Se1 Sn1 Se1 96.91(18) 17_676 . ?
Se1 Sn1 Se1 116.09(10) 27_465 . ?
Se1 Sn1 K1 58.05(5) 11_654 1_655 ?
Se1 Sn1 K1 121.95(5) . 1_655 ?
Se1 Sn1 K1 121.95(5) 27_465 1_655 ?
Se1 Sn1 K1 58.05(5) 17_676 1_655 ?
Se1 Sn1 K1 121.95(5) . 25_575 ?
Se1 Sn1 K1 121.95(5) 11_654 25_575 ?
Se1 Sn1 K1 58.05(5) 27_465 25_575 ?
Se1 Sn1 K1 58.05(5) 17_676 25_575 ?
Se1 Sn1 K1 121.95(5) 17_676 . ?
Se1 Sn1 K1 121.95(5) 27_465 25_565 ?
Se1 Sn1 K1 58.05(5) 11_654 25_565 ?
Se1 Sn1 K1 58.05(5) . 25_565 ?
Se1 Sn1 K1 121.95(5) 17_676 25_565 ?
Se1 Sn1 K1 121.95(5) 11_654 . ?
Se1 Sn1 K1 58.05(5) 27_465 . ?
Se1 Sn1 K1 58.05(5) . . ?
K1 Sn1 K1 90.0 1_655 25_575 ?
K1 Sn1 K1 90.0 . 25_575 ?
K1 Sn1 K1 180.0 25_565 25_575 ?
K1 Sn1 K1 90.0 25_565 . ?
K1 Sn1 K1 90.0 25_565 1_655 ?
K1 Sn1 K1 180.0 . 1_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se1 K1 Hg1 Se1 -18.06(13) 9_454 . . 27_465 ?
Se1 K1 Hg1 Se1 -84.76(4) 3_665 . . 27_465 ?
Se1 K1 Hg1 Se1 180.0 . . . 27_465 ?
Se1 K1 Hg1 Se1 180.0 27_465 . . . ?
Se1 K1 Hg1 Se1 161.94(13) 19_466 . . 27_465 ?
Se1 K1 Hg1 Se1 95.24(4) 25_565 . . 27_465 ?
Se1 K1 Hg1 Se1 77.18(17) 11_554 . . 27_465 ?
Se1 K1 Hg1 Se1 84.76(4) 9_454 . . 17_676 ?
Se1 K1 Hg1 Se1 18.06(13) 3_665 . . 17_676 ?
Se1 K1 Hg1 Se1 -77.18(17) . . . 17_676 ?
Se1 K1 Hg1 Se1 -102.82(17) 17_576 . . 27_465 ?
Se1 K1 Hg1 Se1 -95.24(4) 19_466 . . 17_676 ?
Se1 K1 Hg1 Se1 -161.94(13) 25_565 . . 17_676 ?
Se1 K1 Hg1 Se1 84.76(4) 19_466 . . 11_654 ?
Se1 K1 Hg1 Se1 161.94(13) 9_454 . . . ?
Se1 K1 Hg1 Se1 -84.76(4) 25_565 . . . ?
Se1 K1 Hg1 Se1 -18.06(13) 19_466 . . . ?
Se1 K1 Hg1 Se1 77.18(17) 17_576 . . . ?
Se1 K1 Hg1 Se1 -102.82(17) 11_554 . . . ?
Se1 K1 Hg1 Se1 95.24(4) 3_665 . . . ?
Se1 K1 Hg1 Se1 -77.18(17) 27_465 . . 11_654 ?
Se1 K1 Hg1 Se1 -161.94(13) 3_665 . . 11_654 ?
Se1 K1 Hg1 Se1 -95.24(4) 9_454 . . 11_654 ?
Se1 K1 Hg1 Se1 18.06(13) 25_565 . . 11_654 ?
Se1 K1 Hg1 Se1 180.0 17_576 . . 11_654 ?
Se1 K1 Hg1 Se1 0.0 11_554 . . 11_654 ?
Se1 K1 Hg1 Se1 102.82(17) . . . 11_654 ?
Se1 K1 Hg1 Se1 102.82(17) 27_465 . . 17_676 ?
Se1 K1 Hg1 Se1 0.0 17_576 . . 17_676 ?
Se1 K1 Hg1 Se1 180.0 11_554 . . 17_676 ?
Se1 K1 Hg1 K1 -146.65(4) 19_466 . . 1_655 ?
Se1 K1 Hg1 K1 51.41(9) 27_465 . . 25_575 ?
Se1 K1 Hg1 K1 -51.41(9) 17_576 . . 25_575 ?
Se1 K1 Hg1 K1 -33.35(4) 3_665 . . 1_655 ?
Se1 K1 Hg1 K1 33.35(4) 9_454 . . 1_655 ?
Se1 K1 Hg1 K1 146.65(4) 25_565 . . 1_655 ?
Se1 K1 Hg1 K1 33.35(4) 9_454 . . 25_575 ?
Se1 K1 Hg1 K1 146.65(4) 25_565 . . 25_575 ?
Se1 K1 Hg1 K1 -146.65(4) 19_466 . . 25_575 ?
Se1 K1 Hg1 K1 128.59(9) 11_554 . . 25_575 ?
Se1 K1 Hg1 K1 -128.59(9) . . . 25_575 ?
Se1 K1 Hg1 K1 -33.35(4) 3_665 . . 25_575 ?
Se1 K1 Hg1 K1 51.41(9) . . . 25_565 ?
Se1 K1 Hg1 K1 146.65(4) 3_665 . . 25_565 ?
Se1 K1 Hg1 K1 -146.65(4) 9_454 . . 25_565 ?
Se1 K1 Hg1 K1 -128.59(9) 27_465 . . 25_565 ?
Se1 K1 Hg1 K1 128.59(9) 17_576 . . 25_565 ?
Se1 K1 Hg1 K1 -51.41(9) 11_554 . . 25_565 ?
Se1 K1 Hg1 K1 -51.41(9) 17_576 . . 1_655 ?
Se1 K1 Hg1 K1 128.59(9) 11_554 . . 1_655 ?
Se1 K1 Hg1 K1 -128.59(9) . . . 1_655 ?
Se1 K1 Hg1 K1 -33.35(4) 25_565 . . 25_565 ?
Se1 K1 Hg1 K1 33.35(4) 19_466 . . 25_565 ?
Se1 K1 Hg1 K1 51.41(9) 27_465 . . 1_655 ?
Se1 K1 Hg1 Hg1 38.59(9) 11_554 . . 17_675 ?
Se1 K1 Hg1 Hg1 141.41(9) . . . 17_675 ?
Se1 K1 Hg1 Hg1 -141.41(9) 17_576 . . 17_675 ?
Se1 K1 Hg1 Hg1 -38.59(9) 27_465 . . 17_675 ?
Se1 K1 Hg1 Hg1 56.65(4) 25_565 . . 17_675 ?
Se1 K1 Hg1 Hg1 123.35(4) 19_466 . . 17_675 ?
Se1 K1 Hg1 Hg1 -56.65(4) 9_454 . . 17_675 ?
Se1 K1 Hg1 Hg1 -123.35(4) 3_665 . . 17_675 ?
Se1 K1 Hg1 Hg1 -38.59(9) . . . 17_676 ?
Se1 K1 Hg1 Hg1 -141.41(9) 11_554 . . 17_676 ?
Se1 K1 Hg1 Hg1 141.41(9) 27_465 . . 17_676 ?
Se1 K1 Hg1 Hg1 38.59(9) 17_576 . . 17_676 ?
Se1 K1 Hg1 Hg1 -56.65(4) 19_466 . . 17_676 ?
Se1 K1 Hg1 Hg1 -123.35(4) 25_565 . . 17_676 ?
Se1 K1 Hg1 Hg1 56.65(4) 3_665 . . 17_676 ?
Se1 K1 Hg1 Hg1 123.35(4) 9_454 . . 17_676 ?
Se1 K1 Sn1 Se1 -102.82(17) 11_554 . . . ?
Se1 K1 Sn1 Se1 95.24(4) 3_665 . . . ?
Se1 K1 Sn1 Se1 161.94(13) 9_454 . . . ?
Se1 K1 Sn1 Se1 161.94(13) 19_466 . . 27_465 ?
Se1 K1 Sn1 Se1 180.0 27_465 . . . ?
Se1 K1 Sn1 Se1 77.18(17) 17_576 . . . ?
Se1 K1 Sn1 Se1 -84.76(4) 25_565 . . . ?
Se1 K1 Sn1 Se1 0.0 11_554 . . 11_654 ?
Se1 K1 Sn1 Se1 102.82(17) . . . 11_654 ?
Se1 K1 Sn1 Se1 -161.94(13) 3_665 . . 11_654 ?
Se1 K1 Sn1 Se1 -18.06(13) 19_466 . . . ?
Se1 K1 Sn1 Se1 -77.18(17) 27_465 . . 11_654 ?
Se1 K1 Sn1 Se1 180.0 17_576 . . 11_654 ?
Se1 K1 Sn1 Se1 95.24(4) 25_565 . . 27_465 ?
Se1 K1 Sn1 Se1 -77.18(17) . . . 17_676 ?
Se1 K1 Sn1 Se1 18.06(13) 3_665 . . 17_676 ?
Se1 K1 Sn1 Se1 84.76(4) 9_454 . . 17_676 ?
Se1 K1 Sn1 Se1 102.82(17) 27_465 . . 17_676 ?
Se1 K1 Sn1 Se1 0.0 17_576 . . 17_676 ?
Se1 K1 Sn1 Se1 180.0 11_554 . . 17_676 ?
Se1 K1 Sn1 Se1 -161.94(13) 25_565 . . 17_676 ?
Se1 K1 Sn1 Se1 180.0 . . . 27_465 ?
Se1 K1 Sn1 Se1 -84.76(4) 3_665 . . 27_465 ?
Se1 K1 Sn1 Se1 -18.06(13) 9_454 . . 27_465 ?
Se1 K1 Sn1 Se1 -95.24(4) 19_466 . . 17_676 ?
Se1 K1 Sn1 Se1 -102.82(17) 17_576 . . 27_465 ?
Se1 K1 Sn1 Se1 77.18(17) 11_554 . . 27_465 ?
Se1 K1 Sn1 Se1 84.76(4) 19_466 . . 11_654 ?
Se1 K1 Sn1 Se1 18.06(13) 25_565 . . 11_654 ?
Se1 K1 Sn1 Se1 -95.24(4) 9_454 . . 11_654 ?
Se1 K1 Sn1 K1 -146.65(4) 19_466 . . 1_655 ?
Se1 K1 Sn1 K1 51.41(9) 27_465 . . 25_575 ?
Se1 K1 Sn1 K1 -51.41(9) 17_576 . . 25_575 ?
Se1 K1 Sn1 K1 -33.35(4) 3_665 . . 1_655 ?
Se1 K1 Sn1 K1 33.35(4) 9_454 . . 1_655 ?
Se1 K1 Sn1 K1 146.65(4) 25_565 . . 1_655 ?
Se1 K1 Sn1 K1 33.35(4) 9_454 . . 25_575 ?
Se1 K1 Sn1 K1 146.65(4) 25_565 . . 25_575 ?
Se1 K1 Sn1 K1 -146.65(4) 19_466 . . 25_575 ?
Se1 K1 Sn1 K1 128.59(9) 11_554 . . 25_575 ?
Se1 K1 Sn1 K1 -128.59(9) . . . 25_575 ?
Se1 K1 Sn1 K1 -33.35(4) 3_665 . . 25_575 ?
Se1 K1 Sn1 K1 51.41(9) . . . 25_565 ?
Se1 K1 Sn1 K1 146.65(4) 3_665 . . 25_565 ?
Se1 K1 Sn1 K1 -146.65(4) 9_454 . . 25_565 ?
Se1 K1 Sn1 K1 -128.59(9) 27_465 . . 25_565 ?
Se1 K1 Sn1 K1 128.59(9) 17_576 . . 25_565 ?
Se1 K1 Sn1 K1 -51.41(9) 11_554 . . 25_565 ?
Se1 K1 Sn1 K1 -51.41(9) 17_576 . . 1_655 ?
Se1 K1 Sn1 K1 128.59(9) 11_554 . . 1_655 ?
Se1 K1 Sn1 K1 -128.59(9) . . . 1_655 ?
Se1 K1 Sn1 K1 -33.35(4) 25_565 . . 25_565 ?
Se1 K1 Sn1 K1 33.35(4) 19_466 . . 25_565 ?
Se1 K1 Sn1 K1 51.41(9) 27_465 . . 1_655 ?
K1 Se1 K1 Se1 180.0 9_545 . . 9_454 ?
K1 Se1 K1 Se1 0.0 25_565 . . 25_565 ?
K1 Se1 K1 Se1 -112.82(13) 25_565 . . 9_454 ?
K1 Se1 K1 Se1 144.37(5) 9_545 . . 3_665 ?
K1 Se1 K1 Se1 98.91(6) 17_576 . . 9_454 ?
K1 Se1 K1 Se1 17.81(7) 9_545 . . 19_466 ?
K1 Se1 K1 Se1 85.0(2) 25_565 . . 19_466 ?
K1 Se1 K1 Se1 -148.27(19) 17_576 . . 25_565 ?
K1 Se1 K1 Se1 -67.18(13) 9_545 . . 25_565 ?
K1 Se1 K1 Se1 148.27(19) 25_565 . . 17_576 ?
K1 Se1 K1 Se1 133.79(12) 17_576 . . 27_465 ?
K1 Se1 K1 Se1 -77.94(7) 25_565 . . 27_465 ?
K1 Se1 K1 Se1 -145.12(7) 9_545 . . 27_465 ?
K1 Se1 K1 Se1 81.09(6) 9_545 . . 17_576 ?
K1 Se1 K1 Se1 -148.45(18) 25_565 . . 3_665 ?
K1 Se1 K1 Se1 -104.81(7) 17_576 . . 11_554 ?
K1 Se1 K1 Se1 0.0 17_576 . . 17_576 ?
K1 Se1 K1 Se1 43.46(12) 25_565 . . 11_554 ?
K1 Se1 K1 K1 -98.91(6) 9_545 . . 17_575 ?
K1 Se1 K1 K1 -31.73(19) 25_565 . . 17_575 ?
K1 Se1 K1 K1 81.09(6) 9_545 . . 17_576 ?
K1 Se1 K1 K1 148.27(19) 25_565 . . 17_576 ?
K1 Se1 K1 K1 180.0 17_576 . . 17_575 ?
K1 Se1 K1 Hg1 43.46(12) 25_565 . . 25_565 ?
K1 Se1 K1 Hg1 -104.81(7) 17_576 . . 25_565 ?
K1 Se1 K1 Hg1 -23.718(18) 9_545 . . 25_565 ?
K1 Se1 K1 Sn1 43.46(12) 25_565 . . 25_565 ?
K1 Se1 K1 Sn1 -23.718(18) 9_545 . . 25_565 ?
K1 Se1 K1 Sn1 -104.81(7) 17_576 . . 25_565 ?
K1 Se1 Hg1 Se1 -75.95(13) 9_545 . . 17_676 ?
K1 Se1 Hg1 Se1 0.0 25_565 . . 11_654 ?
K1 Se1 Hg1 Se1 47.60(8) 9_545 . . 11_654 ?
K1 Se1 Hg1 Se1 0.0 . . . 27_465 ?
K1 Se1 Hg1 Se1 123.55(5) . . . 17_676 ?
K1 Se1 Hg1 Se1 -47.60(8) 17_576 . . 27_465 ?
K1 Se1 Hg1 Se1 -112.90(9) . . . 11_654 ?
K1 Se1 Hg1 Se1 -160.50(18) 17_576 . . 11_654 ?
K1 Se1 Hg1 Se1 -123.55(5) 25_565 . . 17_676 ?
K1 Se1 Hg1 Se1 75.95(13) 17_576 . . 17_676 ?
K1 Se1 Hg1 Se1 112.89(9) 25_565 . . 27_465 ?
K1 Se1 Hg1 Se1 160.50(18) 9_545 . . 27_465 ?
K1 Se1 Hg1 K1 -67.11(9) 25_565 . . 1_655 ?
K1 Se1 Hg1 K1 67.11(9) . . . 25_575 ?
K1 Se1 Hg1 K1 -132.40(8) 9_545 . . 25_575 ?
K1 Se1 Hg1 K1 180.0 25_565 . . 25_575 ?
K1 Se1 Hg1 K1 19.50(18) 17_576 . . 25_575 ?
K1 Se1 Hg1 K1 -19.50(18) 9_545 . . 1_655 ?
K1 Se1 Hg1 K1 180.0 . . . 1_655 ?
K1 Se1 Hg1 K1 132.40(8) 17_576 . . 1_655 ?
K1 Se1 Hg1 K1 112.89(9) 25_565 . . . ?
K1 Se1 Hg1 K1 160.50(18) 9_545 . . . ?
K1 Se1 Hg1 K1 -47.60(8) 17_576 . . . ?
K1 Se1 Hg1 K1 47.60(8) 9_545 . . 25_565 ?
K1 Se1 Hg1 K1 -112.89(9) . . . 25_565 ?
K1 Se1 Hg1 K1 -160.50(18) 17_576 . . 25_565 ?
K1 Se1 Hg1 Hg1 104.05(13) 9_545 . . 17_675 ?
K1 Se1 Hg1 Hg1 56.45(5) 25_565 . . 17_675 ?
K1 Se1 Hg1 Hg1 -104.05(13) 17_576 . . 17_675 ?
K1 Se1 Hg1 Hg1 -56.45(5) . . . 17_675 ?
K1 Se1 Hg1 Hg1 -75.95(13) 9_545 . . 17_676 ?
K1 Se1 Hg1 Hg1 -123.55(5) 25_565 . . 17_676 ?
K1 Se1 Hg1 Hg1 123.55(5) . . . 17_676 ?
K1 Se1 Hg1 Hg1 75.95(13) 17_576 . . 17_676 ?
K1 Se1 Sn1 Se1 -112.90(9) . . . 11_654 ?
K1 Se1 Sn1 Se1 -160.50(18) 17_576 . . 11_654 ?
K1 Se1 Sn1 Se1 123.55(5) . . . 17_676 ?
K1 Se1 Sn1 Se1 75.95(13) 17_576 . . 17_676 ?
K1 Se1 Sn1 Se1 112.89(9) 25_565 . . 27_465 ?
K1 Se1 Sn1 Se1 160.50(18) 9_545 . . 27_465 ?
K1 Se1 Sn1 Se1 0.0 . . . 27_465 ?
K1 Se1 Sn1 Se1 47.60(8) 9_545 . . 11_654 ?
K1 Se1 Sn1 Se1 -123.55(5) 25_565 . . 17_676 ?
K1 Se1 Sn1 Se1 -75.95(13) 9_545 . . 17_676 ?
K1 Se1 Sn1 Se1 0.0 25_565 . . 11_654 ?
K1 Se1 Sn1 Se1 -47.60(8) 17_576 . . 27_465 ?
K1 Se1 Sn1 K1 160.50(18) 9_545 . . . ?
K1 Se1 Sn1 K1 -47.60(8) 17_576 . . . ?
K1 Se1 Sn1 K1 -67.11(9) 25_565 . . 1_655 ?
K1 Se1 Sn1 K1 112.89(9) 25_565 . . . ?
K1 Se1 Sn1 K1 47.60(8) 9_545 . . 25_565 ?
K1 Se1 Sn1 K1 -112.89(9) . . . 25_565 ?
K1 Se1 Sn1 K1 -160.50(18) 17_576 . . 25_565 ?
K1 Se1 Sn1 K1 -132.40(8) 9_545 . . 25_575 ?
K1 Se1 Sn1 K1 67.11(9) . . . 25_575 ?
K1 Se1 Sn1 K1 19.50(18) 17_576 . . 25_575 ?
K1 Se1 Sn1 K1 180.0 25_565 . . 25_575 ?
K1 Se1 Sn1 K1 -19.50(18) 9_545 . . 1_655 ?
K1 Se1 Sn1 K1 180.0 . . . 1_655 ?
K1 Se1 Sn1 K1 132.40(8) 17_576 . . 1_655 ?
K1 K1 Hg1 Se1 38.59(9) 17_576 . . . ?
K1 K1 Hg1 Se1 -141.41(9) 17_576 . . 27_465 ?
K1 K1 Hg1 Se1 141.41(9) 17_575 . . 17_676 ?
K1 K1 Hg1 Se1 -38.59(9) 17_576 . . 17_676 ?
K1 K1 Hg1 Se1 -141.41(9) 17_575 . . . ?
K1 K1 Hg1 Se1 141.41(9) 17_576 . . 11_654 ?
K1 K1 Hg1 Se1 38.59(9) 17_575 . . 27_465 ?
K1 K1 Hg1 Se1 -38.59(9) 17_575 . . 11_654 ?
K1 K1 Hg1 K1 90.0 17_576 . . 25_565 ?
K1 K1 Hg1 K1 -90.0 17_575 . . 25_565 ?
K1 K1 Hg1 K1 90.0 17_575 . . 25_575 ?
K1 K1 Hg1 K1 -90.0 17_576 . . 25_575 ?
K1 K1 Hg1 K1 -90.0 17_576 . . 1_655 ?
K1 K1 Hg1 K1 90.0 17_575 . . 1_655 ?
K1 K1 Hg1 Hg1 180.0 17_576 . . 17_675 ?
K1 K1 Hg1 Hg1 180.0 17_575 . . 17_676 ?
K1 K1 Hg1 Hg1 0.0 17_576 . . 17_676 ?
K1 K1 Hg1 Hg1 0.0 17_575 . . 17_675 ?
K1 K1 Sn1 Se1 38.59(9) 17_576 . . . ?
K1 K1 Sn1 Se1 38.59(9) 17_575 . . 27_465 ?
K1 K1 Sn1 Se1 141.41(9) 17_576 . . 11_654 ?
K1 K1 Sn1 Se1 -141.41(9) 17_576 . . 27_465 ?
K1 K1 Sn1 Se1 -38.59(9) 17_575 . . 11_654 ?
K1 K1 Sn1 Se1 -141.41(9) 17_575 . . . ?
K1 K1 Sn1 Se1 141.41(9) 17_575 . . 17_676 ?
K1 K1 Sn1 Se1 -38.59(9) 17_576 . . 17_676 ?
K1 K1 Sn1 K1 -90.0 17_576 . . 1_655 ?
K1 K1 Sn1 K1 -90.0 17_575 . . 25_565 ?
K1 K1 Sn1 K1 -90.0 17_576 . . 25_575 ?
K1 K1 Sn1 K1 90.0 17_575 . . 25_575 ?
K1 K1 Sn1 K1 90.0 17_575 . . 1_655 ?
K1 K1 Sn1 K1 90.0 17_576 . . 25_565 ?
Hg1 Se1 K1 Se1 -120.45(8) 17_676 . . 19_466 ?
Hg1 Se1 K1 Se1 -161.98(16) 17_676 . . 11_554 ?
Hg1 Se1 K1 Se1 -70.51(11) . . . 3_665 ?
Hg1 Se1 K1 Se1 6.11(10) 17_676 . . 3_665 ?
Hg1 Se1 K1 Se1 41.74(14) 17_676 . . 9_454 ?
Hg1 Se1 K1 Se1 121.40(5) . . . 11_554 ?
Hg1 Se1 K1 Se1 -34.88(7) . . . 9_454 ?
Hg1 Se1 K1 Se1 0.0 . . . 27_465 ?
Hg1 Se1 K1 Se1 77.94(7) . . . 25_565 ?
Hg1 Se1 K1 Se1 76.6(2) 17_676 . . 27_465 ?
Hg1 Se1 K1 Se1 -133.79(12) . . . 17_576 ?
Hg1 Se1 K1 Se1 154.6(3) 17_676 . . 25_565 ?
Hg1 Se1 K1 Se1 162.93(13) . . . 19_466 ?
Hg1 Se1 K1 Se1 -57.17(9) 17_676 . . 17_576 ?
Hg1 Se1 K1 K1 46.21(12) . . . 17_575 ?
Hg1 Se1 K1 K1 -133.79(12) . . . 17_576 ?
Hg1 Se1 K1 K1 122.83(9) 17_676 . . 17_575 ?
Hg1 Se1 K1 K1 -57.17(9) 17_676 . . 17_576 ?
Hg1 Se1 K1 Hg1 121.40(5) . . . 25_565 ?
Hg1 Se1 K1 Hg1 -161.98(16) 17_676 . . 25_565 ?
Hg1 Se1 K1 Sn1 121.40(5) . . . 25_565 ?
Hg1 Se1 K1 Sn1 -161.98(16) 17_676 . . 25_565 ?
Hg1 Se1 Hg1 Se1 123.55(5) 17_676 . . 11_654 ?
Hg1 Se1 Hg1 Se1 0.0 17_676 . . 17_676 ?
Hg1 Se1 Hg1 Se1 -123.55(5) 17_676 . . 27_465 ?
Hg1 Se1 Hg1 K1 123.55(5) 17_676 . . 25_565 ?
Hg1 Se1 Hg1 K1 -56.45(5) 17_676 . . 25_575 ?
Hg1 Se1 Hg1 K1 -123.55(5) 17_676 . . . ?
Hg1 Se1 Hg1 K1 56.45(5) 17_676 . . 1_655 ?
Hg1 Se1 Hg1 Hg1 180.0 17_676 . . 17_675 ?
Hg1 Se1 Sn1 Se1 0.000(13) . . . 11_654 ?
Hg1 Se1 Sn1 Se1 -123.55(5) 17_676 . . 27_465 ?
Hg1 Se1 Sn1 Se1 0.00(9) . . . 27_465 ?
Hg1 Se1 Sn1 Se1 0.0 17_676 . . 17_676 ?
Hg1 Se1 Sn1 Se1 0(100) . . . 17_676 ?
Hg1 Se1 Sn1 Se1 123.55(5) 17_676 . . 11_654 ?
Hg1 Se1 Sn1 K1 0.000(3) . . . 1_655 ?
Hg1 Se1 Sn1 K1 56.45(5) 17_676 . . 1_655 ?
Hg1 Se1 Sn1 K1 0.000(3) . . . . ?
Hg1 Se1 Sn1 K1 0(100) . . . 25_565 ?
Hg1 Se1 Sn1 K1 -123.55(5) 17_676 . . . ?
Hg1 Se1 Sn1 K1 123.55(5) 17_676 . . 25_565 ?
Hg1 Se1 Sn1 K1 0(100) . . . 25_575 ?
Hg1 Se1 Sn1 K1 -56.45(5) 17_676 . . 25_575 ?
Hg1 K1 Hg1 Se1 51.41(9) 25_565 . . 11_654 ?
Hg1 K1 Hg1 Se1 -128.59(9) 25_565 . . 17_676 ?
Hg1 K1 Hg1 Se1 -51.41(9) 25_565 . . . ?
Hg1 K1 Hg1 Se1 128.59(9) 25_565 . . 27_465 ?
Hg1 K1 Hg1 K1 180.0 25_565 . . 25_575 ?
Hg1 K1 Hg1 K1 0.0 25_565 . . 25_565 ?
Hg1 K1 Hg1 K1 180.0 25_565 . . 1_655 ?
Hg1 K1 Hg1 Hg1 -90.0 25_565 . . 17_676 ?
Hg1 K1 Hg1 Hg1 90.0 25_565 . . 17_675 ?
Hg1 K1 Sn1 Se1 51.41(9) 25_565 . . 11_654 ?
Hg1 K1 Sn1 Se1 128.59(9) 25_565 . . 27_465 ?
Hg1 K1 Sn1 Se1 -128.59(9) 25_565 . . 17_676 ?
Hg1 K1 Sn1 Se1 -51.41(9) 25_565 . . . ?
Hg1 K1 Sn1 K1 0.0 25_565 . . 25_565 ?
Hg1 K1 Sn1 K1 180.0 25_565 . . 1_655 ?
Hg1 K1 Sn1 K1 180.0 25_565 . . 25_575 ?
Sn1 Se1 K1 Se1 6.11(10) 17_676 . . 3_665 ?
Sn1 Se1 K1 Se1 162.93(13) . . . 19_466 ?
Sn1 Se1 K1 Se1 121.40(5) . . . 11_554 ?
Sn1 Se1 K1 Se1 -34.88(7) . . . 9_454 ?
Sn1 Se1 K1 Se1 154.6(3) 17_676 . . 25_565 ?
Sn1 Se1 K1 Se1 77.94(7) . . . 25_565 ?
Sn1 Se1 K1 Se1 -161.98(16) 17_676 . . 11_554 ?
Sn1 Se1 K1 Se1 -70.51(11) . . . 3_665 ?
Sn1 Se1 K1 Se1 76.6(2) 17_676 . . 27_465 ?
Sn1 Se1 K1 Se1 -133.79(12) . . . 17_576 ?
Sn1 Se1 K1 Se1 -57.17(9) 17_676 . . 17_576 ?
Sn1 Se1 K1 Se1 41.74(14) 17_676 . . 9_454 ?
Sn1 Se1 K1 Se1 -120.45(8) 17_676 . . 19_466 ?
Sn1 Se1 K1 Se1 0.0 . . . 27_465 ?
Sn1 Se1 K1 K1 -133.79(12) . . . 17_576 ?
Sn1 Se1 K1 K1 -57.17(9) 17_676 . . 17_576 ?
Sn1 Se1 K1 K1 46.21(12) . . . 17_575 ?
Sn1 Se1 K1 K1 122.83(9) 17_676 . . 17_575 ?
Sn1 Se1 K1 Hg1 121.40(5) . . . 25_565 ?
Sn1 Se1 K1 Hg1 -161.98(16) 17_676 . . 25_565 ?
Sn1 Se1 K1 Sn1 -161.98(16) 17_676 . . 25_565 ?
Sn1 Se1 K1 Sn1 121.40(5) . . . 25_565 ?
Sn1 Se1 Hg1 Se1 0(100) . . . 17_676 ?
Sn1 Se1 Hg1 Se1 0.000(13) . . . 11_654 ?
Sn1 Se1 Hg1 Se1 123.55(5) 17_676 . . 11_654 ?
Sn1 Se1 Hg1 Se1 0.00(9) . . . 27_465 ?
Sn1 Se1 Hg1 Se1 -123.55(5) 17_676 . . 27_465 ?
Sn1 Se1 Hg1 Se1 0.0 17_676 . . 17_676 ?
Sn1 Se1 Hg1 K1 0.000(3) . . . . ?
Sn1 Se1 Hg1 K1 0(100) . . . 25_565 ?
Sn1 Se1 Hg1 K1 -123.55(5) 17_676 . . . ?
Sn1 Se1 Hg1 K1 123.55(5) 17_676 . . 25_565 ?
Sn1 Se1 Hg1 K1 -56.45(5) 17_676 . . 25_575 ?
Sn1 Se1 Hg1 K1 0(100) . . . 25_575 ?
Sn1 Se1 Hg1 K1 0.000(3) . . . 1_655 ?
Sn1 Se1 Hg1 K1 56.45(5) 17_676 . . 1_655 ?
Sn1 Se1 Hg1 Hg1 180.0 17_676 . . 17_675 ?
Sn1 Se1 Hg1 Hg1 0.00(5) . . . 17_675 ?
Sn1 Se1 Hg1 Hg1 0.0 17_676 . . 17_676 ?
Sn1 Se1 Hg1 Hg1 0.00(5) . . . 17_676 ?
Sn1 Se1 Sn1 Se1 123.55(5) 17_676 . . 11_654 ?
Sn1 Se1 Sn1 Se1 -123.55(5) 17_676 . . 27_465 ?
Sn1 Se1 Sn1 Se1 0.0 17_676 . . 17_676 ?
Sn1 Se1 Sn1 K1 56.45(5) 17_676 . . 1_655 ?
Sn1 Se1 Sn1 K1 -123.55(5) 17_676 . . . ?
Sn1 Se1 Sn1 K1 123.55(5) 17_676 . . 25_565 ?
Sn1 Se1 Sn1 K1 -56.45(5) 17_676 . . 25_575 ?
Sn1 K1 Hg1 Se1 51.41(9) 25_565 . . 11_654 ?
Sn1 K1 Hg1 Se1 -128.59(9) 25_565 . . 17_676 ?
Sn1 K1 Hg1 Se1 128.59(9) 25_565 . . 27_465 ?
Sn1 K1 Hg1 Se1 -51.41(9) 25_565 . . . ?
Sn1 K1 Hg1 K1 180.0 25_565 . . 25_575 ?
Sn1 K1 Hg1 K1 180.0 25_565 . . 1_655 ?
Sn1 K1 Hg1 K1 0.0 25_565 . . 25_565 ?
Sn1 K1 Hg1 Hg1 90.0 25_565 . . 17_675 ?
Sn1 K1 Hg1 Hg1 -90.0 25_565 . . 17_676 ?
Sn1 K1 Sn1 Se1 128.59(9) 25_565 . . 27_465 ?
Sn1 K1 Sn1 Se1 -128.59(9) 25_565 . . 17_676 ?
Sn1 K1 Sn1 Se1 -51.41(9) 25_565 . . . ?
Sn1 K1 Sn1 Se1 51.41(9) 25_565 . . 11_654 ?
Sn1 K1 Sn1 K1 180.0 25_565 . . 25_575 ?
Sn1 K1 Sn1 K1 0.0 25_565 . . 25_565 ?
Sn1 K1 Sn1 K1 180.0 25_565 . . 1_655 ?

_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 10.714
_oxdiff_exptl_absorpt_empirical_full_min 0.258

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2078072'
loop_
_audit_author_name
_audit_author_address
terigele
;Inner Mongolia Normal University
China
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_audit_creation_date             2021-02-28
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu8 Na6 Se13 Sn3'
_chemical_formula_sum            'Cu8 Na6 Se13 Sn3'
_chemical_formula_weight         2028.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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      cubic
_space_group_IT_number           226
_space_group_name_H-M_alt        'F m -3 c'
_space_group_name_Hall           '-F 4c 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y+1/2, x+1, -z+1'
'-y+1/2, -x+1, -z+1'
'y+1/2, -x+1, z+1'
'-y+1/2, x+1, z+1'
'x+1/2, z+1, -y+1'
'-x+1/2, z+1, y+1'
'-x+1/2, -z+1, -y+1'
'x+1/2, -z+1, y+1'
'z+1/2, y+1, -x+1'
'z+1/2, -y+1, x+1'
'-z+1/2, y+1, x+1'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1, x+1/2, -z+1'
'-y+1, -x+1/2, -z+1'
'y+1, -x+1/2, z+1'
'-y+1, x+1/2, z+1'
'x+1, z+1/2, -y+1'
'-x+1, z+1/2, y+1'
'-x+1, -z+1/2, -y+1'
'x+1, -z+1/2, y+1'
'z+1, y+1/2, -x+1'
'z+1, -y+1/2, x+1'
'-z+1, y+1/2, x+1'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1, x+1, -z+1/2'
'-y+1, -x+1, -z+1/2'
'y+1, -x+1, z+1/2'
'-y+1, x+1, z+1/2'
'x+1, z+1, -y+1/2'
'-x+1, z+1, y+1/2'
'-x+1, -z+1, -y+1/2'
'x+1, -z+1, y+1/2'
'z+1, y+1, -x+1/2'
'z+1, -y+1, x+1/2'
'-z+1, y+1, x+1/2'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y-1/2, -x, z'
'y-1/2, x, z'
'-y-1/2, x, -z'
'y-1/2, -x, -z'
'-x-1/2, -z, y'
'x-1/2, -z, -y'
'x-1/2, z, y'
'-x-1/2, z, -y'
'-z-1/2, -y, x'
'-z-1/2, y, -x'
'z-1/2, -y, -x'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y, -x-1/2, z'
'y, x-1/2, z'
'-y, x-1/2, -z'
'y, -x-1/2, -z'
'-x, -z-1/2, y'
'x, -z-1/2, -y'
'x, z-1/2, y'
'-x, z-1/2, -y'
'-z, -y-1/2, x'
'-z, y-1/2, -x'
'z, -y-1/2, -x'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-y, x, -z-1/2'
'y, -x, -z-1/2'
'-x, -z, y-1/2'
'x, -z, -y-1/2'
'x, z, y-1/2'
'-x, z, -y-1/2'
'-z, -y, x-1/2'
'-z, y, -x-1/2'
'z, -y, -x-1/2'
'z, y, x-1/2'

_cell_length_a                   18.4754(8)
_cell_length_b                   18.4754(8)
_cell_length_c                   18.4754(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6306.4(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    311
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      26.9520
_cell_measurement_theta_min      4.4110
_shelx_estimated_absorpt_T_max   0.210
_shelx_estimated_absorpt_T_min   0.172
_exptl_absorpt_coefficient_mu    22.694
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cubic
_exptl_crystal_F_000             7120
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1508
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.992
_diffrn_reflns_theta_min         3.820
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                275
_reflns_number_total             345
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.158
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.280
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         345
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.083
_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)+(0.0461P)²+134.3837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1068
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(Na1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
2. Others
 Fixed Sof: Na1(0.25)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn01 Sn 0.750000 0.500000 0.500000 0.0139(5) Uani 1 8 d S T P . .
Se02 Se 0.500000 0.500000 0.500000 0.0183(10) Uani 1 24 d S T P . .
Se03 Se 0.67676(7) 0.500000 0.38371(7) 0.0174(4) Uani 1 2 d S T P . .
Cu04 Cu 0.57984(7) 0.42016(7) 0.42016(7) 0.0279(6) Uani 1 3 d S T P . .
Na1 Na 0.709(3) 0.6289(18) 0.268(4) 0.167(19) Uani 0.25 1 d . U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn01 Se03 2.5392(13) . ?
Sn01 Se03 2.5392(13) 137_765 ?
Sn01 Se03 2.5392(13) 42_644 ?
Sn01 Se03 2.5392(13) 98_556 ?
Se02 Cu04 2.555(2) . ?
Se02 Cu04 2.555(2) 97_666 ?
Se02 Cu04 2.555(2) 2_665 ?
Se02 Cu04 2.555(2) 98_556 ?
Se02 Cu04 2.555(2) 100_655 ?
Se02 Cu04 2.555(2) 3_656 ?
Se02 Cu04 2.555(2) 4_566 ?
Se02 Cu04 2.555(2) 99_565 ?
Se03 Cu04 2.4157(11) 99_565 ?
Se03 Cu04 2.4158(11) . ?
Se03 Na1 3.25(6) . ?
Cu04 Cu04 2.950(3) 100_655 ?
Cu04 Cu04 2.950(3) 98_556 ?
Cu04 Cu04 2.950(3) 99_565 ?

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
Se03 Sn01 Se03 106.50(3) . 137_765 ?
Se03 Sn01 Se03 115.60(6) 137_765 42_644 ?
Se03 Sn01 Se03 106.50(3) . 42_644 ?
Se03 Sn01 Se03 106.50(3) 137_765 98_556 ?
Se03 Sn01 Se03 115.60(6) . 98_556 ?
Se03 Sn01 Se03 106.50(3) 42_644 98_556 ?
Cu04 Se02 Cu04 109.5 98_556 99_565 ?
Cu04 Se02 Cu04 70.5 . 99_565 ?
Cu04 Se02 Cu04 70.5 97_666 3_656 ?
Cu04 Se02 Cu04 109.5 4_566 2_665 ?
Cu04 Se02 Cu04 70.5 4_566 99_565 ?
Cu04 Se02 Cu04 70.5 97_666 2_665 ?
Cu04 Se02 Cu04 109.5 . 2_665 ?
Cu04 Se02 Cu04 109.5 97_666 99_565 ?
Cu04 Se02 Cu04 109.5 97_666 98_556 ?
Cu04 Se02 Cu04 70.5 98_556 3_656 ?
Cu04 Se02 Cu04 180.00(5) 100_655 4_566 ?
Cu04 Se02 Cu04 109.5 4_566 3_656 ?
Cu04 Se02 Cu04 180.0 . 97_666 ?
Cu04 Se02 Cu04 70.5 100_655 2_665 ?
Cu04 Se02 Cu04 109.5 100_655 97_666 ?
Cu04 Se02 Cu04 109.5 100_655 99_565 ?
Cu04 Se02 Cu04 70.5 4_566 97_666 ?
Cu04 Se02 Cu04 70.5 99_565 2_665 ?
Cu04 Se02 Cu04 70.5 . 98_556 ?
Cu04 Se02 Cu04 180.00(5) 3_656 99_565 ?
Cu04 Se02 Cu04 109.5 100_655 98_556 ?
Cu04 Se02 Cu04 70.5 . 100_655 ?
Cu04 Se02 Cu04 70.5 4_566 98_556 ?
Cu04 Se02 Cu04 180.0 98_556 2_665 ?
Cu04 Se02 Cu04 109.5 . 3_656 ?
Cu04 Se02 Cu04 109.5 . 4_566 ?
Cu04 Se02 Cu04 70.5 100_655 3_656 ?
Cu04 Se02 Cu04 109.5 3_656 2_665 ?
Sn01 Se03 Na1 117.2(13) . . ?
Cu04 Se03 Sn01 99.15(4) . . ?
Cu04 Se03 Sn01 99.15(4) 99_565 . ?
Cu04 Se03 Cu04 75.27(11) 99_565 . ?
Cu04 Se03 Na1 82.7(6) 99_565 . ?
Cu04 Se03 Na1 140.1(12) . . ?
Se02 Cu04 Cu04 54.7 . 100_655 ?
Se02 Cu04 Cu04 54.7 . 98_556 ?
Se02 Cu04 Cu04 54.7 . 99_565 ?
Se03 Cu04 Se02 103.68(6) 101_666 . ?
Se03 Cu04 Se02 103.68(6) 10_656 . ?
Se03 Cu04 Se02 103.68(6) . . ?
Se03 Cu04 Se03 114.59(4) 10_656 101_666 ?
Se03 Cu04 Se03 114.59(4) 10_656 . ?
Se03 Cu04 Se03 114.59(4) 101_666 . ?
Se03 Cu04 Cu04 137.84(4) 10_656 98_556 ?
Se03 Cu04 Cu04 137.84(4) 101_666 99_565 ?
Se03 Cu04 Cu04 106.19(4) . 98_556 ?
Se03 Cu04 Cu04 106.19(4) 10_656 99_565 ?
Se03 Cu04 Cu04 52.37(5) . 99_565 ?
Se03 Cu04 Cu04 52.37(5) 10_656 100_655 ?
Se03 Cu04 Cu04 106.19(4) 101_666 100_655 ?
Se03 Cu04 Cu04 52.37(5) 101_666 98_556 ?
Se03 Cu04 Cu04 137.84(4) . 100_655 ?
Cu04 Cu04 Cu04 90.003(1) 100_655 98_556 ?
Cu04 Cu04 Cu04 90.003(1) 100_655 99_565 ?
Cu04 Cu04 Cu04 90.0 98_556 99_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
