# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

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

data_T3-MEP
_database_code_depnum_ccdc_archive 'CCDC 2241505'
loop_
_audit_author_name
_audit_author_address
'Qipu Lin'
;Fujian Institute of Research on the Structure of Matter,  Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-02-13 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;
_audit_creation_date             2022-07-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '23(O4 S20 Sn10)'
_chemical_formula_sum            'O92 S460 Sn230'
_chemical_formula_weight         43518.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2922 0.4242 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.1615 4.3561 '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           223
_space_group_name_H-M_alt        'P m -3 n'
_space_group_name_Hall           '-P 4n 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, -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'

_cell_length_a                   50.5840(2)
_cell_length_b                   50.5840(2)
_cell_length_c                   50.5840(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     129431.4(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    71365
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      59.3260
_cell_measurement_theta_min      1.9670
_shelx_estimated_absorpt_T_max   0.402
_shelx_estimated_absorpt_T_min   0.402
_exptl_absorpt_coefficient_mu    13.945
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octadecahedron
_exptl_crystal_F_000             39192
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1383
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            161760
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        52.490
_diffrn_reflns_theta_max         52.490
_diffrn_reflns_theta_min         2.401
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -132.00 -77.66   0.38    3.63    --  -74.78 -31.00 -69.00  143
  2  ω    -35.00  12.12   0.38    0.91    --   -1.25 -87.00  12.00  124
  3  ω     79.00 136.00   0.38    3.63    --   72.28 125.00 -60.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0224088000
_diffrn_orient_matrix_UB_12      -0.0118300000
_diffrn_orient_matrix_UB_13      -0.0077117000
_diffrn_orient_matrix_UB_21      0.0117488000
_diffrn_orient_matrix_UB_22      -0.0075490000
_diffrn_orient_matrix_UB_23      -0.0224483000
_diffrn_orient_matrix_UB_31      0.0078871000
_diffrn_orient_matrix_UB_32      -0.0224369000
_diffrn_orient_matrix_UB_33      0.0116880000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15806
_reflns_number_total             19367
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.331
_refine_diff_density_min         -1.948
_refine_diff_density_rms         0.250
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         19367
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.1021
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1685P)²+1200.1366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2859
_refine_ls_wR_factor_ref         0.2922
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 O1-Sn6
 2 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn9 Sn 0.30592(2) 0.67050(2) 0.36346(2) 0.0509(2) Uani 1 1 d . . . . .
Sn8 Sn 0.36461(2) 0.63539(2) 0.36461(2) 0.0591(4) Uani 1 3 d S T P . .
Sn10 Sn 0.30277(2) 0.73086(2) 0.32664(2) 0.0558(2) Uani 1 1 d . . . . .
Sn6 Sn 0.35636(3) 0.76147(3) 0.500000 0.0607(4) Uani 1 2 d DS T P . .
Sn12 Sn 0.29999(5) 1.000000 0.500000 0.0647(5) Uani 1 4 d S T P . .
Sn13 Sn 0.250000 0.96451(2) 0.46451(2) 0.0679(4) Uani 1 2 d S T P . .
Sn11 Sn 0.24772(2) 0.70645(2) 0.35888(2) 0.0643(3) Uani 1 1 d . . . . .
Sn7 Sn 0.41767(3) 0.73196(4) 0.500000 0.0752(5) Uani 1 2 d S T P . .
Sn4 Sn 0.41052(2) 0.79022(3) 0.53545(2) 0.0791(3) Uani 1 1 d . . . . .
Sn14 Sn 0.29881(4) 1.000000 0.43186(3) 0.0829(5) Uani 1 2 d S T P . .
Sn5 Sn 0.29591(4) 0.79345(4) 0.500000 0.0838(5) Uani 1 2 d S T P . .
Sn3 Sn 0.34667(3) 0.82227(2) 0.46470(2) 0.0834(4) Uani 1 1 d . . . . .
Sn2 Sn 0.40116(5) 0.85118(4) 0.500000 0.1054(7) Uani 1 2 d S T P . .
Sn1 Sn 0.40033(4) 0.84978(3) 0.43181(3) 0.1176(6) Uani 1 1 d . . . . .
S22 S 0.28112(5) 0.71888(5) 0.28112(5) 0.0574(14) Uani 1 3 d S T P . .
S20 S 0.28536(6) 0.63458(6) 0.33263(8) 0.0546(8) Uani 1 1 d . . . . .
S3 S 0.37394(10) 0.71595(11) 0.500000 0.0616(12) Uani 1 2 d S T P . .
S24 S 0.26494(8) 0.74945(7) 0.35068(8) 0.0659(9) Uani 1 1 d . . . . .
S19 S 0.32984(8) 0.64275(7) 0.39559(7) 0.0602(8) Uani 1 1 d . . . . .
S21 S 0.26843(8) 0.68074(8) 0.39255(7) 0.0658(9) Uani 1 1 d . . . . .
S23 S 0.22604(7) 0.68334(7) 0.32381(8) 0.0635(9) Uani 1 1 d . . . . .
S5 S 0.36377(8) 0.77519(9) 0.54885(7) 0.0691(10) Uani 1 1 d . . . . .
S6 S 0.30991(10) 0.74824(11) 0.500000 0.0691(14) Uani 1 2 d S T P . .
S17 S 0.28460(13) 0.95066(11) 0.500000 0.0723(15) Uani 1 2 d S T P . .
S15 S 0.27593(11) 0.95979(10) 0.42356(7) 0.0856(13) Uani 1 1 d . . . . .
S16 S 0.33247(15) 1.000000 0.46358(11) 0.090(2) Uani 1 2 d S T P . .
S18 S 0.39229(8) 0.60771(8) 0.39229(8) 0.113(3) Uani 1 3 d S T P . .
S25 S 0.20879(10) 0.71921(9) 0.38395(12) 0.0913(15) Uani 1 1 d . . . . .
S8 S 0.29872(11) 0.81726(10) 0.54073(9) 0.0873(13) Uani 1 1 d . . . . .
S9 S 0.3490(2) 0.85923(14) 0.500000 0.111(3) Uani 1 2 d S T P . .
S1 S 0.43970(18) 0.68908(18) 0.500000 0.109(3) Uani 1 2 d S T P . .
S2 S 0.43528(8) 0.74893(13) 0.54049(8) 0.0930(16) Uani 1 1 d . . . . .
S11 S 0.35365(15) 0.84761(12) 0.42413(10) 0.111(2) Uani 1 1 d . . . . .
S7 S 0.24647(15) 0.78386(16) 0.500000 0.106(2) Uani 1 2 d S T P . .
S4 S 0.43919(17) 0.81492(18) 0.500000 0.100(2) Uani 1 2 d S T P . .
S14 S 0.32667(18) 1.000000 0.39265(11) 0.112(3) Uani 1 2 d S T P . .
S10 S 0.41505(19) 0.87977(14) 0.46424(9) 0.135(3) Uani 1 1 d . . . . .
S13 S 0.4116(2) 0.87341(16) 0.39169(11) 0.159(4) Uani 1 1 d . . . . .
O6 O 0.28601(15) 0.69271(14) 0.33603(16) 0.0435(18) Uani 1 1 d . . . . .
O4 O 0.2708(3) 1.000000 0.4692(2) 0.054(3) Uani 1 2 d S T P . .
O1 O 0.3939(3) 0.7733(3) 0.500000 0.087(5) Uani 1 2 d DS T P . .
O5 O 0.33767(13) 0.66233(13) 0.33767(13) 0.046(3) Uani 1 3 d S T P . .
O3 O 0.3421(3) 0.8010(3) 0.500000 0.068(4) Uani 1 2 d S TU P . .
O2 O 0.3893(3) 0.8251(2) 0.5298(2) 0.080(3) Uani 1 1 d . U . . .
S12 S 0.42663(12) 0.81061(13) 0.42369(8) 0.1022(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn9 S20 2.611(4) 6_566 ?
Sn9 S20 2.611(4) . ?
Sn9 S19 2.465(3) . ?
Sn9 S21 2.456(4) . ?
Sn9 O6 2.049(7) . ?
Sn9 O5 2.110(2) . ?
Sn8 S19 2.385(4) 6_566 ?
Sn8 S19 2.385(4) . ?
Sn8 S19 2.385(4) 12_665 ?
Sn8 S18 2.425(7) . ?
Sn8 O5 2.360(12) . ?
Sn10 S22 2.621(3) . ?
Sn10 S20 2.608(3) 6_566 ?
Sn10 S24 2.454(4) . ?
Sn10 S23 2.478(4) 6_566 ?
Sn10 O6 2.161(7) . ?
Sn10 O6 2.125(8) 6_566 ?
Sn6 S3 2.468(5) . ?
Sn6 S5 2.594(4) 26_556 ?
Sn6 S5 2.594(4) . ?
Sn6 S6 2.443(6) . ?
Sn6 O1 1.992(15) . ?
Sn6 O3 2.126(15) . ?
Sn12 S17 2.614(6) 27_575 ?
Sn12 S17 2.614(6) . ?
Sn12 S16 2.469(7) . ?
Sn12 S16 2.469(7) 26_556 ?
Sn12 O4 2.146(13) . ?
Sn12 O4 2.146(13) 26_556 ?
Sn13 S17 2.603(4) . ?
Sn13 S17 2.603(4) 41_675 ?
Sn13 S15 2.463(4) . ?
Sn13 S15 2.463(4) 18_554 ?
Sn13 O4 2.095(8) . ?
Sn13 O4 2.095(8) 18_554 ?
Sn11 S24 2.379(4) . ?
Sn11 S21 2.385(4) . ?
Sn11 S23 2.391(4) . ?
Sn11 S25 2.430(4) . ?
Sn11 O6 2.360(8) . ?
Sn7 S3 2.356(6) . ?
Sn7 S1 2.439(7) . ?
Sn7 S2 2.393(5) 26_556 ?
Sn7 S2 2.393(5) . ?
Sn7 O1 2.412(14) . ?
Sn4 S5 2.575(5) . ?
Sn4 S2 2.449(6) . ?
Sn4 S4 2.623(6) . ?
Sn4 O1 2.157(8) . ?
Sn4 O2 2.086(13) . ?
Sn4 S12 2.449(5) 26_556 ?
Sn14 S15 2.377(5) 27_575 ?
Sn14 S15 2.378(5) . ?
Sn14 S16 2.340(7) . ?
Sn14 S14 2.433(7) . ?
Sn14 O4 2.361(12) . ?
Sn5 S6 2.394(5) . ?
Sn5 S8 2.391(5) 26_556 ?
Sn5 S8 2.391(5) . ?
Sn5 S7 2.547(9) . ?
Sn5 O3 2.369(16) . ?
Sn3 S5 2.625(4) 26_556 ?
Sn3 S8 2.454(6) 26_556 ?
Sn3 S9 2.588(5) . ?
Sn3 S11 2.445(5) . ?
Sn3 O3 2.097(8) . ?
Sn3 O2 2.178(13) 26_556 ?
Sn2 S9 2.669(12) . ?
Sn2 S4 2.658(10) . ?
Sn2 S10 2.420(5) . ?
Sn2 S10 2.420(5) 26_556 ?
Sn2 O2 2.091(11) 26_556 ?
Sn2 O2 2.091(11) . ?
Sn1 S11 2.396(8) . ?
Sn1 S10 2.355(6) . ?
Sn1 S13 2.424(6) . ?
Sn1 O2 2.375(12) 26_556 ?
Sn1 S12 2.421(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S20 Sn9 S20 145.48(12) . 6_566 ?
S19 Sn9 S20 101.13(12) . . ?
S19 Sn9 S20 102.00(12) . 6_566 ?
S21 Sn9 S20 101.33(13) . 6_566 ?
S21 Sn9 S20 101.37(13) . . ?
S21 Sn9 S19 95.97(13) . . ?
O6 Sn9 S20 77.4(2) . . ?
O6 Sn9 S20 79.1(2) . 6_566 ?
O6 Sn9 S19 178.4(2) . . ?
O6 Sn9 S21 84.9(2) . . ?
O6 Sn9 O5 93.6(4) . . ?
O5 Sn9 S20 78.32(10) . . ?
O5 Sn9 S20 78.30(11) . 6_566 ?
O5 Sn9 S19 85.5(3) . . ?
O5 Sn9 S21 178.5(3) . . ?
S19 Sn8 S19 118.17(4) 12_665 . ?
S19 Sn8 S19 118.17(4) 6_566 . ?
S19 Sn8 S19 118.17(4) 12_665 6_566 ?
S19 Sn8 S18 97.84(8) 6_566 . ?
S19 Sn8 S18 97.85(8) . . ?
S19 Sn8 S18 97.84(8) 12_665 . ?
O5 Sn8 S19 82.16(8) . 12_665 ?
O5 Sn8 S19 82.15(8) . . ?
O5 Sn8 S19 82.16(8) . 6_566 ?
O5 Sn8 S18 180.0(4) . . ?
S20 Sn10 S22 146.11(11) 6_566 . ?
S24 Sn10 S22 101.42(12) . . ?
S24 Sn10 S20 101.50(12) . 6_566 ?
S24 Sn10 S23 95.66(14) . 6_566 ?
S23 Sn10 S22 101.76(10) 6_566 . ?
S23 Sn10 S20 100.44(12) 6_566 6_566 ?
O6 Sn10 S22 79.8(2) . . ?
O6 Sn10 S22 80.4(2) 6_566 . ?
O6 Sn10 S20 77.3(2) . 6_566 ?
O6 Sn10 S20 76.2(2) 6_566 6_566 ?
O6 Sn10 S24 85.8(2) . . ?
O6 Sn10 S24 177.6(2) 6_566 . ?
O6 Sn10 S23 85.4(2) 6_566 6_566 ?
O6 Sn10 S23 177.6(2) . 6_566 ?
O6 Sn10 O6 93.1(4) 6_566 . ?
S3 Sn6 S5 101.39(10) . 26_556 ?
S3 Sn6 S5 101.39(10) . . ?
S5 Sn6 S5 144.6(2) . 26_556 ?
S6 Sn6 S3 95.21(19) . . ?
S6 Sn6 S5 102.25(10) . . ?
S6 Sn6 S5 102.25(10) . 26_556 ?
O1 Sn6 S3 86.4(4) . . ?
O1 Sn6 S5 77.39(13) . . ?
O1 Sn6 S5 77.39(13) . 26_556 ?
O1 Sn6 S6 178.4(4) . . ?
O1 Sn6 O3 92.3(6) . . ?
O3 Sn6 S3 178.7(5) . . ?
O3 Sn6 S5 78.31(14) . . ?
O3 Sn6 S5 78.30(14) . 26_556 ?
O3 Sn6 S6 86.1(4) . . ?
S17 Sn12 S17 145.4(3) 27_575 . ?
S16 Sn12 S17 101.43(10) . . ?
S16 Sn12 S17 101.43(10) 26_556 . ?
S16 Sn12 S17 101.43(10) 26_556 27_575 ?
S16 Sn12 S17 101.43(10) . 27_575 ?
S16 Sn12 S16 96.5(3) . 26_556 ?
O4 Sn12 S17 78.18(13) . . ?
O4 Sn12 S17 78.18(13) 26_556 . ?
O4 Sn12 S17 78.18(13) 26_556 27_575 ?
O4 Sn12 S17 78.18(13) . 27_575 ?
O4 Sn12 S16 85.2(4) 26_556 26_556 ?
O4 Sn12 S16 178.3(4) 26_556 . ?
O4 Sn12 S16 85.2(4) . . ?
O4 Sn12 S16 178.3(4) . 26_556 ?
O4 Sn12 O4 93.1(7) . 26_556 ?
S17 Sn13 S17 145.4(2) . 41_675 ?
S15 Sn13 S17 101.45(18) . 41_675 ?
S15 Sn13 S17 101.30(15) . . ?
S15 Sn13 S17 101.30(15) 18_554 41_675 ?
S15 Sn13 S17 101.45(18) 18_554 . ?
S15 Sn13 S15 96.9(2) 18_554 . ?
O4 Sn13 S17 77.1(4) . 41_675 ?
O4 Sn13 S17 77.1(4) 18_554 . ?
O4 Sn13 S17 79.3(3) . . ?
O4 Sn13 S17 79.3(3) 18_554 41_675 ?
O4 Sn13 S15 177.8(4) . 18_554 ?
O4 Sn13 S15 84.9(3) 18_554 18_554 ?
O4 Sn13 S15 84.9(3) . . ?
O4 Sn13 S15 177.8(4) 18_554 . ?
O4 Sn13 O4 93.3(6) 18_554 . ?
S24 Sn11 S21 117.52(15) . . ?
S24 Sn11 S23 119.05(14) . . ?
S24 Sn11 S25 98.32(14) . . ?
S21 Sn11 S23 117.69(13) . . ?
S21 Sn11 S25 97.36(17) . . ?
S23 Sn11 S25 98.35(17) . . ?
O6 Sn11 S24 83.3(2) . . ?
O6 Sn11 S21 80.1(2) . . ?
O6 Sn11 S23 82.5(2) . . ?
O6 Sn11 S25 177.5(2) . . ?
S3 Sn7 S1 97.1(3) . . ?
S3 Sn7 S2 118.23(11) . . ?
S3 Sn7 S2 118.23(11) . 26_556 ?
S3 Sn7 O1 80.2(4) . . ?
S2 Sn7 S1 98.6(2) 26_556 . ?
S2 Sn7 S1 98.6(2) . . ?
S2 Sn7 S2 117.7(3) 26_556 . ?
S2 Sn7 O1 82.8(2) 26_556 . ?
S2 Sn7 O1 82.8(2) . . ?
O1 Sn7 S1 177.3(4) . . ?
S5 Sn4 S4 145.93(19) . . ?
S2 Sn4 S5 100.98(15) . . ?
S2 Sn4 S4 101.2(2) . . ?
S2 Sn4 S12 95.8(2) . 26_556 ?
O1 Sn4 S5 75.2(4) . . ?
O1 Sn4 S2 87.0(4) . . ?
O1 Sn4 S4 80.6(3) . . ?
O1 Sn4 S12 176.4(4) . 26_556 ?
O2 Sn4 S5 79.2(3) . . ?
O2 Sn4 S2 178.1(3) . . ?
O2 Sn4 S4 77.8(4) . . ?
O2 Sn4 O1 91.2(5) . . ?
O2 Sn4 S12 86.0(4) . 26_556 ?
S12 Sn4 S5 101.99(16) 26_556 . ?
S12 Sn4 S4 101.10(18) 26_556 . ?
S15 Sn14 S15 117.6(3) 27_575 . ?
S15 Sn14 S14 97.94(15) 27_575 . ?
S15 Sn14 S14 97.94(15) . . ?
S16 Sn14 S15 118.38(12) . 27_575 ?
S16 Sn14 S15 118.38(12) . . ?
S16 Sn14 S14 97.9(3) . . ?
S16 Sn14 O4 83.6(4) . . ?
O4 Sn14 S15 81.3(2) . . ?
O4 Sn14 S15 81.3(2) . 27_575 ?
O4 Sn14 S14 178.5(4) . . ?
S6 Sn5 S7 96.2(2) . . ?
S8 Sn5 S6 117.62(12) 26_556 . ?
S8 Sn5 S6 117.63(12) . . ?
S8 Sn5 S8 119.0(3) . 26_556 ?
S8 Sn5 S7 98.89(16) . . ?
S8 Sn5 S7 98.89(16) 26_556 . ?
O3 Sn5 S6 82.1(4) . . ?
O3 Sn5 S8 81.9(2) . . ?
O3 Sn5 S8 81.9(2) . 26_556 ?
O3 Sn5 S7 178.3(4) . . ?
S8 Sn3 S5 101.70(16) 26_556 26_556 ?
S8 Sn3 S9 101.3(3) 26_556 . ?
S9 Sn3 S5 145.2(2) . 26_556 ?
S11 Sn3 S5 102.07(19) . 26_556 ?
S11 Sn3 S8 95.9(2) . 26_556 ?
S11 Sn3 S9 101.16(19) . . ?
O3 Sn3 S5 78.1(4) . 26_556 ?
O3 Sn3 S8 86.2(4) . 26_556 ?
O3 Sn3 S9 77.7(4) . . ?
O3 Sn3 S11 177.8(5) . . ?
O3 Sn3 O2 91.9(5) . 26_556 ?
O2 Sn3 S5 76.5(3) 26_556 26_556 ?
O2 Sn3 S8 177.7(3) 26_556 26_556 ?
O2 Sn3 S9 79.6(4) 26_556 . ?
O2 Sn3 S11 86.0(4) 26_556 . ?
S4 Sn2 S9 145.1(3) . . ?
S10 Sn2 S9 101.3(3) 26_556 . ?
S10 Sn2 S9 101.3(3) . . ?
S10 Sn2 S4 101.7(3) . . ?
S10 Sn2 S4 101.7(3) 26_556 . ?
S10 Sn2 S10 96.7(3) 26_556 . ?
O2 Sn2 S9 79.2(4) . . ?
O2 Sn2 S9 79.2(4) 26_556 . ?
O2 Sn2 S4 76.9(4) 26_556 . ?
O2 Sn2 S4 76.9(4) . . ?
O2 Sn2 S10 177.6(4) 26_556 26_556 ?
O2 Sn2 S10 177.6(4) . . ?
O2 Sn2 S10 85.5(3) . 26_556 ?
O2 Sn2 S10 85.5(3) 26_556 . ?
O2 Sn2 O2 92.3(6) 26_556 . ?
S11 Sn1 S13 96.9(3) . . ?
S11 Sn1 S12 118.5(2) . . ?
S10 Sn1 S11 117.0(3) . . ?
S10 Sn1 S13 101.0(2) . . ?
S10 Sn1 O2 81.0(3) . 26_556 ?
S10 Sn1 S12 118.1(3) . . ?
O2 Sn1 S11 82.9(3) 26_556 . ?
O2 Sn1 S13 177.8(3) 26_556 . ?
O2 Sn1 S12 80.7(3) 26_556 . ?
S12 Sn1 S13 97.6(3) . . ?
Sn10 S22 Sn10 86.13(12) 6_566 . ?
Sn10 S22 Sn10 86.12(12) 12_665 . ?
Sn10 S22 Sn10 86.12(12) 12_665 6_566 ?
Sn9 S20 Sn9 86.67(10) . 12_665 ?
Sn10 S20 Sn9 86.59(11) 12_665 12_665 ?
Sn10 S20 Sn9 86.99(10) 12_665 . ?
Sn7 S3 Sn6 91.0(2) . . ?
Sn11 S24 Sn10 91.23(12) . . ?
Sn8 S19 Sn9 91.01(12) . . ?
Sn11 S21 Sn9 91.50(13) . . ?
Sn11 S23 Sn10 90.83(12) . 12_665 ?
Sn6 S5 Sn3 86.92(11) . 26_556 ?
Sn4 S5 Sn6 87.76(12) . . ?
Sn4 S5 Sn3 88.04(15) . 26_556 ?
Sn5 S6 Sn6 91.3(2) . . ?
Sn13 S17 Sn12 86.75(14) . . ?
Sn13 S17 Sn12 86.75(14) 26_556 . ?
Sn13 S17 Sn13 87.21(19) . 26_556 ?
Sn14 S15 Sn13 91.60(14) . . ?
Sn14 S16 Sn12 91.6(3) . . ?
Sn5 S8 Sn3 90.83(16) . 26_556 ?
Sn3 S9 Sn3 87.2(2) 26_556 . ?
Sn3 S9 Sn2 86.3(3) 26_556 . ?
Sn3 S9 Sn2 86.3(3) . . ?
Sn7 S2 Sn4 91.51(15) . . ?
Sn1 S11 Sn3 91.73(19) . . ?
Sn4 S4 Sn4 86.3(2) 26_556 . ?
Sn4 S4 Sn2 85.9(2) 26_556 . ?
Sn4 S4 Sn2 85.9(2) . . ?
Sn1 S10 Sn2 92.5(2) . . ?
Sn9 O6 Sn10 118.7(3) . 12_665 ?
Sn9 O6 Sn10 116.5(4) . . ?
Sn9 O6 Sn11 103.5(3) . . ?
Sn10 O6 Sn10 113.2(4) 12_665 . ?
Sn10 O6 Sn11 101.2(3) 12_665 . ?
Sn10 O6 Sn11 99.6(3) . . ?
Sn12 O4 Sn14 99.7(6) . . ?
Sn13 O4 Sn12 115.3(3) 27_575 . ?
Sn13 O4 Sn12 115.3(3) . . ?
Sn13 O4 Sn13 118.0(7) 27_575 . ?
Sn13 O4 Sn14 102.2(3) . . ?
Sn13 O4 Sn14 102.2(3) 27_575 . ?
Sn6 O1 Sn7 102.4(6) . . ?
Sn6 O1 Sn4 119.4(4) . . ?
Sn6 O1 Sn4 119.4(4) . 26_556 ?
Sn4 O1 Sn7 98.6(4) 26_556 . ?
Sn4 O1 Sn7 98.6(4) . . ?
Sn4 O1 Sn4 112.5(6) 26_556 . ?
Sn9 O5 Sn9 116.3(2) 12_665 6_566 ?
Sn9 O5 Sn9 116.3(2) 12_665 . ?
Sn9 O5 Sn9 116.3(2) 6_566 . ?
Sn9 O5 Sn8 101.3(3) 6_566 . ?
Sn9 O5 Sn8 101.3(3) . . ?
Sn9 O5 Sn8 101.3(3) 12_665 . ?
Sn6 O3 Sn5 100.5(6) . . ?
Sn3 O3 Sn6 116.4(4) . . ?
Sn3 O3 Sn6 116.4(4) 26_556 . ?
Sn3 O3 Sn5 101.0(5) 26_556 . ?
Sn3 O3 Sn5 101.0(5) . . ?
Sn3 O3 Sn3 116.8(8) . 26_556 ?
Sn4 O2 Sn3 115.9(5) . 26_556 ?
Sn4 O2 Sn2 119.0(6) . . ?
Sn4 O2 Sn1 102.2(5) . 26_556 ?
Sn3 O2 Sn1 99.4(5) 26_556 26_556 ?
Sn2 O2 Sn3 114.7(6) . 26_556 ?
Sn2 O2 Sn1 101.0(4) . 26_556 ?
Sn1 S12 Sn4 91.07(18) . 26_556 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.040 -0.085 -0.027 97014.6 43497.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.827
_oxdiff_exptl_absorpt_empirical_full_min 0.571
#===END
####################################################################### 
# 
# 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_T4-DIA
_database_code_depnum_ccdc_archive 'CCDC 2241506'
loop_
_audit_author_name
_audit_author_address
'Qipu Lin'
;Fujian Institute of Research on the Structure of Matter,  Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-02-13 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;
_audit_creation_date             2022-08-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(In6 O2 S15.5 Sn2 Zn2)'
_chemical_formula_sum            'In12 O4 S31 Sn4 Zn4'
_chemical_formula_weight         3171.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
In In 0.1167 3.9932 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.1164 4.3256 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 '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           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   31.1300(16)
_cell_length_b                   31.1300(16)
_cell_length_c                   31.1300(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     30167(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1927
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      48.6160
_cell_measurement_theta_min      2.4600
_shelx_estimated_absorpt_T_max   0.137
_shelx_estimated_absorpt_T_min   0.137
_exptl_absorpt_coefficient_mu    16.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             11488
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7324
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        33.927
_diffrn_reflns_theta_max         33.927
_diffrn_reflns_theta_min         3.491
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  56.00   0.50   13.00    --   49.31 -90.00 -77.00  142
  2  ω    -19.00  26.00   0.50   13.00    --   49.31 -51.00  31.00   90
  3  ω    -65.00  22.00   0.50   13.00    --  -51.03  51.00 177.00  174
  4  ω   -115.00 -79.00   0.50   13.00    --  -51.03-125.00-180.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0311754000
_diffrn_orient_matrix_UB_12      -0.0204693000
_diffrn_orient_matrix_UB_13      0.0214787000
_diffrn_orient_matrix_UB_21      0.0275787000
_diffrn_orient_matrix_UB_22      -0.0084595000
_diffrn_orient_matrix_UB_23      0.0318885000
_diffrn_orient_matrix_UB_31      -0.0109111000
_diffrn_orient_matrix_UB_32      0.0368888000
_diffrn_orient_matrix_UB_33      0.0192026000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                249
_reflns_number_total             472
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         472
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0792
_refine_ls_restrained_S_all      1.087
_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)+(0.0985P)²+1371.9470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2191
_refine_ls_wR_factor_ref         0.2728
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.41831(9) 0.41831(9) 0.24237(13) 0.258(3) Uani 1 2 d S T P . .
Sn1 Sn 0.50560(13) 0.50560(13) 0.24440(13) 0.271(4) Uani 1 6 d S T P . .
Zn1 Zn 0.3320(2) 0.4180(2) 0.3320(2) 0.219(5) Uani 1 6 d S T P . .
S2 S 0.375000 0.375000 0.375000 0.233(19) Uani 1 24 d S T P . .
S3 S 0.3722(4) 0.4633(3) 0.2867(3) 0.241(6) Uani 1 2 d S T P . .
S1 S 0.4622(3) 0.4622(3) 0.1986(4) 0.249(6) Uani 1 2 d S T P . .
S4 S 0.375000 0.375000 0.1962(5) 0.234(8) Uani 1 4 d S T P . .
O1 O 0.5469(12) 0.5469(12) 0.2031(12) 0.28(3) Uani 1 6 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 S3 2.434(8) 80_545 ?
In1 S3 2.434(8) . ?
In1 S1 2.366(15) . ?
In1 S4 2.387(11) . ?
Sn1 S1 2.384(13) . ?
Sn1 S1 2.384(13) 80_545 ?
Sn1 S1 2.384(13) 59_455 ?
Sn1 O1 2.23(6) . ?
Zn1 S2 2.320(11) . ?
Zn1 S3 2.353(14) 54_455 ?
Zn1 S3 2.353(14) 36_554 ?
Zn1 S3 2.353(14) . ?

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
S3 In1 S3 110.9(6) . 80_545 ?
S1 In1 S3 109.6(3) . 80_545 ?
S1 In1 S3 109.6(3) . . ?
S1 In1 S4 107.8(5) . . ?
S4 In1 S3 109.5(3) . 80_545 ?
S4 In1 S3 109.5(3) . . ?
S1 Sn1 S1 110.9(4) 59_455 80_545 ?
S1 Sn1 S1 110.9(4) . 59_455 ?
S1 Sn1 S1 110.9(4) . 80_545 ?
O1 Sn1 S1 108.0(4) . 80_545 ?
O1 Sn1 S1 108.0(4) . . ?
O1 Sn1 S1 108.0(4) . 59_455 ?
S2 Zn1 S3 112.6(4) . 36_554 ?
S2 Zn1 S3 112.6(4) . . ?
S2 Zn1 S3 112.6(4) . 54_455 ?
S3 Zn1 S3 106.2(4) 54_455 . ?
S3 Zn1 S3 106.2(4) 36_554 . ?
S3 Zn1 S3 106.2(4) 54_455 36_554 ?
Zn1 S2 Zn1 109.471(1) 75_545 52_455 ?
Zn1 S2 Zn1 109.471(1) . 26_554 ?
Zn1 S2 Zn1 109.471(2) 75_545 26_554 ?
Zn1 S2 Zn1 109.471(2) 52_455 26_554 ?
Zn1 S2 Zn1 109.471(2) . 75_545 ?
Zn1 S2 Zn1 109.471(1) . 52_455 ?
In1 S3 In1 107.7(5) . 59_455 ?
Zn1 S3 In1 108.0(4) . 59_455 ?
Zn1 S3 In1 108.0(4) . . ?
In1 S1 Sn1 108.0(5) . . ?
In1 S4 In1 106.0(7) . 26_554 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.679 -0.138 -0.848 20346.1 4607.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.961
_oxdiff_exptl_absorpt_empirical_full_min 0.477

# start Validation Reply Form
_vrf_THETM01_T4-DIA              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550 
Calculated sin(theta_max)/wavelength = 0.4164
RESPONSE: The diffraction capability of cluster-based chalcogenide is usually 
weak, especially for the structures that are constructed by isolated clusters, 
and it's hard to harvest high-angle diffraction points. We cut off bad diffraction
points at high resolution to improve the data quality.
;
# end Validation Reply Form
#===END
####################################################################### 
# 
# 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_T4-LON
_database_code_depnum_ccdc_archive 'CCDC 2241507'
loop_
_audit_author_name
_audit_author_address
'Qipu Lin'
;Fujian Institute of Research on the Structure of Matter,  Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-02-13 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;
_audit_creation_date             2022-09-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'In12 O4 S31 Sn4 Zn4'
_chemical_formula_sum            'In12 O4 S31 Sn4 Zn4'
_chemical_formula_weight         3171.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
In In 0.1167 3.9932 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.1164 4.3256 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 '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      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'

_cell_length_a                   41.2494(6)
_cell_length_b                   41.2494(6)
_cell_length_c                   36.6629(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     54024.7(19)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    39840
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.2630
_cell_measurement_theta_min      8.8930
_shelx_estimated_absorpt_T_max   0.260
_shelx_estimated_absorpt_T_min   0.072
_exptl_absorpt_coefficient_mu    18.418
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             22976
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1210
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            134605
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         56.264
_diffrn_reflns_theta_min         8.869
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     77.00 123.36   0.38    4.50    --   64.00  52.00  47.00  122
  2  ω   -138.00 -74.92   0.38    4.50    --  -66.35-132.00-151.00  166
  3  ω   -137.00 -80.00   0.38    4.50    --  -66.35-125.00  90.00  150
  4  ω   -138.00 -78.72   0.38    4.50    --  -66.35-125.00   0.00  156
  5  ω   -138.00 -91.64   0.38    4.50    --  -66.35 -99.00  30.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0293646000
_diffrn_orient_matrix_UB_12      0.0004525000
_diffrn_orient_matrix_UB_13      -0.0161537000
_diffrn_orient_matrix_UB_21      -0.0149958000
_diffrn_orient_matrix_UB_22      -0.0013037000
_diffrn_orient_matrix_UB_23      -0.0327737000
_diffrn_orient_matrix_UB_31      0.0178152000
_diffrn_orient_matrix_UB_32      0.0374112000
_diffrn_orient_matrix_UB_33      -0.0009390000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17989
_reflns_number_total             35436
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.521
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         35436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0586
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0811P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1916
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In3 In 0.57122(2) 0.24307(2) 0.36215(2) 0.06515(16) Uani 1 1 d . . . . .
In5 In 0.82196(2) 0.63552(2) 0.46633(2) 0.06449(15) Uani 1 1 d . . . . .
In2 In 0.57400(2) 0.33592(2) 0.36186(2) 0.06640(16) Uani 1 1 d . . . . .
In10 In 0.85283(2) 0.60553(2) 0.55097(2) 0.06525(15) Uani 1 1 d . . . . .
In11 In 0.78943(2) 0.57342(2) 0.63802(2) 0.06664(16) Uani 1 1 d . . . . .
In4 In 0.63334(2) 0.27022(2) 0.53359(2) 0.06742(17) Uani 1 1 d . . . . .
In1 In 0.60785(2) 0.39889(2) 0.44919(2) 0.06721(16) Uani 1 1 d . . . . .
In12 In 0.88403(2) 0.66902(2) 0.63788(2) 0.06764(16) Uani 1 1 d . . . . .
In14 In 0.69743(2) 0.57269(2) 0.63803(2) 0.06775(16) Uani 1 1 d . . . . .
In6 In 0.72644(2) 0.63464(2) 0.46650(2) 0.06774(16) Uani 1 1 d . . . . .
In7 In 0.82107(2) 0.72997(2) 0.46621(2) 0.06790(16) Uani 1 1 d . . . . .
In15 In 0.69615(2) 0.66766(2) 0.63773(2) 0.07001(16) Uani 1 1 d . . . . .
In16 In 0.78767(2) 0.75925(2) 0.63763(2) 0.07051(16) Uani 1 1 d . . . . .
In13 In 0.88343(2) 0.76058(2) 0.63806(2) 0.07092(17) Uani 1 1 d . . . . .
In9 In 0.66508(2) 0.60380(2) 0.55058(2) 0.06988(17) Uani 1 1 d . . . . .
In8 In 0.85145(2) 0.79146(2) 0.55054(2) 0.07123(17) Uani 1 1 d . . . . .
Sn6 Sn 0.88439(2) 0.57538(2) 0.63753(2) 0.08179(18) Uani 1 1 d . . . . .
Sn1 Sn 0.57996(2) 0.43249(2) 0.36269(2) 0.08228(19) Uani 1 1 d . . . . .
Sn3 Sn 0.78978(2) 0.66657(2) 0.38076(2) 0.08523(19) Uani 1 1 d . . . . .
Sn2 Sn 0.666667 0.333333 0.61908(3) 0.0860(3) Uani 1 3 d S T P . .
Sn5 Sn 0.60384(2) 0.57260(2) 0.63723(2) 0.0877(2) Uani 1 1 d . . . . .
Sn4 Sn 0.88201(2) 0.85346(2) 0.63664(2) 0.0916(2) Uani 1 1 d . . . . .
Zn2 Zn 0.666667 0.333333 0.36439(5) 0.0586(5) Uani 1 3 d S T P . .
Zn5 Zn 0.76025(3) 0.60657(3) 0.55238(3) 0.0583(3) Uani 1 1 d . . . . .
Zn6 Zn 0.85044(3) 0.69750(3) 0.55222(3) 0.0597(3) Uani 1 1 d . . . . .
Zn1 Zn 0.60649(3) 0.30521(3) 0.44773(3) 0.0594(3) Uani 1 1 d . . . . .
Zn4 Zn 0.78991(3) 0.66718(3) 0.63569(3) 0.0590(3) Uani 1 1 d . . . . .
Zn3 Zn 0.75939(3) 0.69669(3) 0.55212(3) 0.0615(3) Uani 1 1 d . . . . .
S7 S 0.666667 0.333333 0.42698(9) 0.0575(8) Uani 1 3 d S T P . .
S25 S 0.78997(5) 0.66715(5) 0.57286(6) 0.0590(5) Uani 1 1 d . . . . .
S6 S 0.63818(5) 0.36499(5) 0.33731(6) 0.0603(5) Uani 1 1 d . . . . .
S34 S 0.82001(5) 0.63720(5) 0.66284(6) 0.0609(5) Uani 1 1 d . . . . .
S8 S 0.56857(5) 0.24190(5) 0.42926(5) 0.0604(5) Uani 1 1 d . . . . .
S9 S 0.59951(5) 0.30143(5) 0.51227(6) 0.0627(5) Uani 1 1 d . . . . .
S16 S 0.75709(5) 0.60010(5) 0.48785(5) 0.0609(5) Uani 1 1 d . . . . .
S28 S 0.78731(5) 0.57030(5) 0.57075(6) 0.0609(5) Uani 1 1 d . . . . .
S26 S 0.88716(5) 0.67105(5) 0.57084(6) 0.0630(5) Uani 1 1 d . . . . .
S18 S 0.85691(5) 0.70075(5) 0.48741(6) 0.0619(5) Uani 1 1 d . . . . .
S38 S 0.72917(5) 0.63658(5) 0.66255(6) 0.0645(5) Uani 1 1 d . . . . .
S5 S 0.57136(5) 0.33340(5) 0.42877(6) 0.0637(5) Uani 1 1 d . . . . .
S37 S 0.81947(5) 0.72756(5) 0.66315(6) 0.0656(5) Uani 1 1 d . . . . .
S23 S 0.78568(5) 0.76020(5) 0.57054(5) 0.0641(5) Uani 1 1 d . . . . .
S24 S 0.69578(5) 0.66944(5) 0.57035(5) 0.0640(5) Uani 1 1 d . . . . .
S19 S 0.75561(5) 0.69974(5) 0.48767(5) 0.0643(5) Uani 1 1 d . . . . .
S29 S 0.69664(5) 0.57013(5) 0.57083(6) 0.0638(5) Uani 1 1 d . . . . .
S22 S 0.88647(5) 0.76088(5) 0.57109(6) 0.0651(5) Uani 1 1 d . . . . .
S15 S 0.85481(5) 0.60295(5) 0.48478(6) 0.0689(5) Uani 1 1 d . . . . .
S4 S 0.53806(5) 0.27312(5) 0.33746(6) 0.0752(6) Uani 1 1 d . . . . .
S33 S 0.72641(5) 0.53875(5) 0.66288(6) 0.0728(6) Uani 1 1 d . . . . .
S10 S 0.59968(6) 0.20455(5) 0.51515(6) 0.0748(6) Uani 1 1 d . . . . .
S35 S 0.91836(5) 0.73229(6) 0.66211(6) 0.0759(6) Uani 1 1 d . . . . .
S17 S 0.66126(5) 0.60150(6) 0.48438(6) 0.0790(6) Uani 1 1 d . . . . .
S41 S 0.72459(6) 0.73097(6) 0.66208(6) 0.0771(6) Uani 1 1 d . . . . .
S1 S 0.64245(6) 0.46413(6) 0.33909(7) 0.0816(6) Uani 1 1 d . . . . .
S12 S 0.82279(6) 0.63530(6) 0.39918(6) 0.0827(6) Uani 1 1 d . . . . .
S20 S 0.85441(6) 0.79572(5) 0.48444(6) 0.0773(6) Uani 1 1 d . . . . .
S27 S 0.88599(6) 0.57336(6) 0.57215(7) 0.0830(6) Uani 1 1 d . . . . .
S13 S 0.72519(6) 0.63389(6) 0.39949(6) 0.0859(6) Uani 1 1 d . . . . .
S32 S 0.82183(6) 0.54090(6) 0.66040(7) 0.0855(6) Uani 1 1 d . . . . .
S14 S 0.82095(6) 0.73108(6) 0.39927(6) 0.0859(6) Uani 1 1 d . . . . .
S31 S 0.91746(6) 0.63797(6) 0.66098(7) 0.0842(6) Uani 1 1 d . . . . .
S11 S 0.63221(6) 0.26906(6) 0.60097(7) 0.0897(7) Uani 1 1 d . . . . .
S2 S 0.57799(6) 0.43419(6) 0.42824(7) 0.0896(7) Uani 1 1 d . . . . .
S40 S 0.63129(6) 0.63532(7) 0.66038(7) 0.0939(7) Uani 1 1 d . . . . .
S39 S 0.63247(6) 0.53922(6) 0.66045(8) 0.0947(7) Uani 1 1 d . . . . .
S3 S 0.54341(6) 0.37005(6) 0.33945(7) 0.0895(7) Uani 1 1 d . . . . .
S42 S 0.81907(6) 0.82429(6) 0.66002(7) 0.0878(7) Uani 1 1 d . . . . .
S36 S 0.91618(6) 0.82532(6) 0.66014(7) 0.0935(7) Uani 1 1 d . . . . .
S21 S 0.88323(7) 0.85684(6) 0.57164(7) 0.0934(7) Uani 1 1 d . . . . .
S30 S 0.60003(6) 0.57086(7) 0.57187(7) 0.0959(7) Uani 1 1 d . . . . .
O3 O 0.7908(2) 0.6663(2) 0.3192(2) 0.164(3) Uani 1 1 d . . . . .
O6 O 0.9130(3) 0.5453(3) 0.6576(4) 0.218(5) Uani 1 1 d . . . . .
O4 O 0.9086(3) 0.9126(2) 0.6554(3) 0.209(4) Uani 1 1 d . . . . .
O5 O 0.54380(19) 0.5430(3) 0.6569(4) 0.255(6) Uani 1 1 d . . . . .
O1 O 0.5540(3) 0.4658(3) 0.3413(4) 0.244(5) Uani 1 1 d . . . . .
O2 O 0.666667 0.333333 0.6782(4) 0.210(7) Uani 1 3 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In3 S6 2.4552(18) 2_655 ?
In3 S8 2.462(2) . ?
In3 S4 2.433(2) . ?
In3 S1 2.4656(19) 2_655 ?
In5 S16 2.4512(18) . ?
In5 S18 2.4573(18) . ?
In5 S15 2.4326(19) . ?
In5 S12 2.462(2) . ?
In2 S6 2.4662(18) . ?
In2 S5 2.455(2) . ?
In2 S4 2.4223(19) . ?
In2 S3 2.455(2) . ?
In10 S28 2.4525(18) . ?
In10 S26 2.4523(19) . ?
In10 S15 2.432(2) . ?
In10 S27 2.460(2) . ?
In11 S34 2.4538(18) . ?
In11 S28 2.469(2) . ?
In11 S33 2.4322(19) . ?
In11 S32 2.460(2) . ?
In4 S9 2.4657(18) 2_655 ?
In4 S9 2.4519(19) . ?
In4 S10 2.442(2) . ?
In4 S11 2.471(3) . ?
In1 S8 2.4511(18) 3_665 ?
In1 S5 2.4613(18) . ?
In1 S10 2.424(2) 3_665 ?
In1 S2 2.454(2) . ?
In12 S34 2.4635(18) . ?
In12 S26 2.461(2) . ?
In12 S35 2.431(2) . ?
In12 S31 2.455(2) . ?
In14 S38 2.4531(19) . ?
In14 S29 2.465(2) . ?
In14 S33 2.4275(19) . ?
In14 S39 2.462(2) . ?
In6 S16 2.4579(18) . ?
In6 S19 2.4558(19) . ?
In6 S17 2.419(2) . ?
In6 S13 2.457(2) . ?
In7 S18 2.4545(18) . ?
In7 S19 2.4695(19) . ?
In7 S20 2.442(2) . ?
In7 S14 2.455(2) . ?
In15 S38 2.4644(19) . ?
In15 S24 2.472(2) . ?
In15 S41 2.435(2) . ?
In15 S40 2.461(2) . ?
In16 S37 2.4535(19) . ?
In16 S23 2.462(2) . ?
In16 S41 2.429(2) . ?
In16 S42 2.465(2) . ?
In13 S37 2.4634(19) . ?
In13 S22 2.458(2) . ?
In13 S35 2.428(2) . ?
In13 S36 2.450(2) . ?
In9 S24 2.4561(19) . ?
In9 S29 2.4460(19) . ?
In9 S17 2.431(2) . ?
In9 S30 2.451(2) . ?
In8 S23 2.4621(19) . ?
In8 S22 2.4632(19) . ?
In8 S20 2.429(2) . ?
In8 S21 2.461(2) . ?
Sn6 S27 2.401(3) . ?
Sn6 S32 2.391(2) . ?
Sn6 S31 2.396(2) . ?
Sn6 O6 2.222(8) . ?
Sn1 S1 2.394(2) . ?
Sn1 S2 2.407(3) . ?
Sn1 S3 2.398(2) . ?
Sn1 O1 2.265(7) . ?
Sn3 S12 2.394(2) . ?
Sn3 S13 2.407(2) . ?
Sn3 S14 2.403(2) . ?
Sn3 O3 2.258(8) . ?
Sn2 S11 2.392(2) . ?
Sn2 S11 2.392(2) 2_655 ?
Sn2 S11 2.392(2) 3_665 ?
Sn2 O2 2.167(15) . ?
Sn5 S40 2.401(2) . ?
Sn5 S39 2.375(2) . ?
Sn5 S30 2.400(3) . ?
Sn5 O5 2.263(8) . ?
Sn4 S42 2.408(2) . ?
Sn4 S36 2.390(2) . ?
Sn4 S21 2.386(3) . ?
Sn4 O4 2.224(8) . ?
Zn2 S7 2.295(4) . ?
Zn2 S6 2.3679(19) 3_665 ?
Zn2 S6 2.3679(19) 2_655 ?
Zn2 S6 2.3678(19) . ?
Zn5 S25 2.291(2) . ?
Zn5 S16 2.377(2) . ?
Zn5 S28 2.3677(19) . ?
Zn5 S29 2.379(2) . ?
Zn6 S25 2.2892(19) . ?
Zn6 S26 2.3667(19) . ?
Zn6 S18 2.387(2) . ?
Zn6 S22 2.374(2) . ?
Zn1 S7 2.2819(15) . ?
Zn1 S8 2.3749(19) . ?
Zn1 S9 2.379(2) . ?
Zn1 S5 2.371(2) . ?
Zn4 S25 2.303(2) . ?
Zn4 S34 2.3660(19) . ?
Zn4 S38 2.383(2) . ?
Zn4 S37 2.380(2) . ?
Zn3 S25 2.2783(19) . ?
Zn3 S23 2.378(2) . ?
Zn3 S24 2.376(2) . ?
Zn3 S19 2.376(2) . ?

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
S6 In3 S8 113.98(7) 2_655 . ?
S6 In3 S1 108.94(7) 2_655 2_655 ?
S8 In3 S1 108.97(7) . 2_655 ?
S4 In3 S6 109.72(7) . 2_655 ?
S4 In3 S8 110.53(7) . . ?
S4 In3 S1 104.23(7) . 2_655 ?
S16 In5 S18 114.79(6) . . ?
S16 In5 S12 109.44(7) . . ?
S18 In5 S12 108.48(7) . . ?
S15 In5 S16 108.96(7) . . ?
S15 In5 S18 109.47(7) . . ?
S15 In5 S12 105.28(7) . . ?
S5 In2 S6 113.54(7) . . ?
S4 In2 S6 108.63(7) . . ?
S4 In2 S5 109.47(7) . . ?
S4 In2 S3 105.93(7) . . ?
S3 In2 S6 109.48(8) . . ?
S3 In2 S5 109.50(8) . . ?
S28 In10 S27 109.41(7) . . ?
S26 In10 S28 115.03(6) . . ?
S26 In10 S27 109.30(7) . . ?
S15 In10 S28 108.67(7) . . ?
S15 In10 S26 109.33(7) . . ?
S15 In10 S27 104.57(7) . . ?
S34 In11 S28 114.34(7) . . ?
S34 In11 S32 109.44(7) . . ?
S33 In11 S34 108.47(7) . . ?
S33 In11 S28 110.13(7) . . ?
S33 In11 S32 105.47(7) . . ?
S32 In11 S28 108.63(7) . . ?
S9 In4 S9 115.42(8) . 2_655 ?
S9 In4 S11 109.36(7) 2_655 . ?
S9 In4 S11 108.59(7) . . ?
S10 In4 S9 108.17(7) . 2_655 ?
S10 In4 S9 109.69(7) . . ?
S10 In4 S11 105.11(7) . . ?
S8 In1 S5 114.33(6) 3_665 . ?
S8 In1 S2 108.93(7) 3_665 . ?
S10 In1 S8 109.85(7) 3_665 3_665 ?
S10 In1 S5 108.64(7) 3_665 . ?
S10 In1 S2 104.57(7) 3_665 . ?
S2 In1 S5 110.06(7) . . ?
S26 In12 S34 114.40(7) . . ?
S35 In12 S34 109.28(7) . . ?
S35 In12 S26 109.62(7) . . ?
S35 In12 S31 104.87(7) . . ?
S31 In12 S34 109.03(7) . . ?
S31 In12 S26 109.20(7) . . ?
S38 In14 S29 113.62(7) . . ?
S38 In14 S39 109.07(8) . . ?
S33 In14 S38 109.26(7) . . ?
S33 In14 S29 110.50(7) . . ?
S33 In14 S39 105.25(7) . . ?
S39 In14 S29 108.79(8) . . ?
S19 In6 S16 114.86(6) . . ?
S19 In6 S13 108.99(7) . . ?
S17 In6 S16 109.55(7) . . ?
S17 In6 S19 109.30(7) . . ?
S17 In6 S13 104.68(8) . . ?
S13 In6 S16 108.96(7) . . ?
S18 In7 S19 115.23(6) . . ?
S18 In7 S14 109.46(7) . . ?
S20 In7 S18 108.40(7) . . ?
S20 In7 S19 109.88(7) . . ?
S20 In7 S14 104.96(7) . . ?
S14 In7 S19 108.43(7) . . ?
S38 In15 S24 113.43(6) . . ?
S41 In15 S38 109.11(7) . . ?
S41 In15 S24 109.95(7) . . ?
S41 In15 S40 105.54(7) . . ?
S40 In15 S38 109.10(8) . . ?
S40 In15 S24 109.41(8) . . ?
S37 In16 S23 114.87(7) . . ?
S37 In16 S42 108.85(7) . . ?
S23 In16 S42 108.60(7) . . ?
S41 In16 S37 109.46(7) . . ?
S41 In16 S23 109.88(7) . . ?
S41 In16 S42 104.68(7) . . ?
S22 In13 S37 114.43(7) . . ?
S35 In13 S37 109.11(7) . . ?
S35 In13 S22 108.91(7) . . ?
S35 In13 S36 105.52(8) . . ?
S36 In13 S37 109.49(8) . . ?
S36 In13 S22 109.00(8) . . ?
S29 In9 S24 114.13(6) . . ?
S29 In9 S30 109.53(8) . . ?
S17 In9 S24 108.98(7) . . ?
S17 In9 S29 108.88(7) . . ?
S17 In9 S30 105.35(8) . . ?
S30 In9 S24 109.59(7) . . ?
S23 In8 S22 114.55(6) . . ?
S20 In8 S23 109.72(7) . . ?
S20 In8 S22 108.73(7) . . ?
S20 In8 S21 104.73(8) . . ?
S21 In8 S23 108.91(7) . . ?
S21 In8 S22 109.74(8) . . ?
S32 Sn6 S27 111.71(8) . . ?
S32 Sn6 S31 112.26(8) . . ?
S31 Sn6 S27 112.64(8) . . ?
O6 Sn6 S27 106.2(3) . . ?
O6 Sn6 S32 105.6(3) . . ?
O6 Sn6 S31 107.9(3) . . ?
S1 Sn1 S2 112.81(8) . . ?
S1 Sn1 S3 112.61(9) . . ?
S3 Sn1 S2 111.95(9) . . ?
O1 Sn1 S1 104.5(3) . . ?
O1 Sn1 S2 107.2(4) . . ?
O1 Sn1 S3 107.1(3) . . ?
S12 Sn3 S13 112.72(8) . . ?
S12 Sn3 S14 112.55(8) . . ?
S14 Sn3 S13 111.67(8) . . ?
O3 Sn3 S12 105.2(2) . . ?
O3 Sn3 S13 107.5(2) . . ?
O3 Sn3 S14 106.7(2) . . ?
S11 Sn2 S11 112.61(5) 2_655 3_665 ?
S11 Sn2 S11 112.61(5) . 3_665 ?
S11 Sn2 S11 112.61(5) . 2_655 ?
O2 Sn2 S11 106.11(6) . 2_655 ?
O2 Sn2 S11 106.11(6) . 3_665 ?
O2 Sn2 S11 106.11(6) . . ?
S39 Sn5 S40 113.24(9) . . ?
S39 Sn5 S30 112.63(9) . . ?
S30 Sn5 S40 111.94(9) . . ?
O5 Sn5 S40 105.6(3) . . ?
O5 Sn5 S39 107.5(3) . . ?
O5 Sn5 S30 105.3(4) . . ?
S36 Sn4 S42 112.30(9) . . ?
S21 Sn4 S42 111.75(9) . . ?
S21 Sn4 S36 112.84(9) . . ?
O4 Sn4 S42 104.8(2) . . ?
O4 Sn4 S36 109.5(3) . . ?
O4 Sn4 S21 105.1(3) . . ?
S7 Zn2 S6 114.79(6) . 2_655 ?
S7 Zn2 S6 114.80(6) . . ?
S7 Zn2 S6 114.79(6) . 3_665 ?
S6 Zn2 S6 103.67(8) 3_665 . ?
S6 Zn2 S6 103.66(8) 3_665 2_655 ?
S6 Zn2 S6 103.66(8) 2_655 . ?
S25 Zn5 S16 114.71(8) . . ?
S25 Zn5 S28 115.58(8) . . ?
S25 Zn5 S29 114.55(7) . . ?
S16 Zn5 S29 103.35(7) . . ?
S28 Zn5 S16 103.24(7) . . ?
S28 Zn5 S29 103.86(7) . . ?
S25 Zn6 S26 115.22(8) . . ?
S25 Zn6 S18 114.85(8) . . ?
S25 Zn6 S22 114.64(7) . . ?
S26 Zn6 S18 103.52(7) . . ?
S26 Zn6 S22 103.36(7) . . ?
S22 Zn6 S18 103.73(7) . . ?
S7 Zn1 S8 114.51(7) . . ?
S7 Zn1 S9 115.48(10) . . ?
S7 Zn1 S5 115.41(7) . . ?
S8 Zn1 S9 102.70(7) . . ?
S5 Zn1 S8 103.15(7) . . ?
S5 Zn1 S9 103.90(7) . . ?
S25 Zn4 S34 114.80(7) . . ?
S25 Zn4 S38 114.46(8) . . ?
S25 Zn4 S37 115.06(8) . . ?
S34 Zn4 S38 103.69(8) . . ?
S34 Zn4 S37 103.93(8) . . ?
S37 Zn4 S38 103.43(7) . . ?
S25 Zn3 S23 115.16(8) . . ?
S25 Zn3 S24 115.39(8) . . ?
S25 Zn3 S19 115.40(8) . . ?
S24 Zn3 S23 103.22(7) . . ?
S19 Zn3 S23 103.29(7) . . ?
S19 Zn3 S24 102.62(7) . . ?
Zn1 S7 Zn2 109.48(8) 2_655 . ?
Zn1 S7 Zn2 109.48(8) . . ?
Zn1 S7 Zn2 109.48(8) 3_665 . ?
Zn1 S7 Zn1 109.46(8) 2_655 3_665 ?
Zn1 S7 Zn1 109.46(8) 3_665 . ?
Zn1 S7 Zn1 109.46(8) 2_655 . ?
Zn5 S25 Zn4 109.17(8) . . ?
Zn6 S25 Zn5 109.31(8) . . ?
Zn6 S25 Zn4 109.35(8) . . ?
Zn3 S25 Zn5 109.68(8) . . ?
Zn3 S25 Zn6 109.91(8) . . ?
Zn3 S25 Zn4 109.41(8) . . ?
In3 S6 In2 106.28(7) 3_665 . ?
Zn2 S6 In3 105.35(7) . 3_665 ?
Zn2 S6 In2 106.66(8) . . ?
In11 S34 In12 105.84(7) . . ?
Zn4 S34 In11 106.36(7) . . ?
Zn4 S34 In12 105.55(8) . . ?
In1 S8 In3 106.11(7) 2_655 . ?
Zn1 S8 In3 105.37(7) . . ?
Zn1 S8 In1 106.41(7) . 2_655 ?
In4 S9 In4 105.21(7) . 3_665 ?
Zn1 S9 In4 104.75(7) . 3_665 ?
Zn1 S9 In4 105.63(7) . . ?
In5 S16 In6 106.06(7) . . ?
Zn5 S16 In5 105.74(7) . . ?
Zn5 S16 In6 105.51(7) . . ?
In10 S28 In11 105.35(7) . . ?
Zn5 S28 In10 105.64(7) . . ?
Zn5 S28 In11 105.47(7) . . ?
In10 S26 In12 105.52(7) . . ?
Zn6 S26 In10 105.81(7) . . ?
Zn6 S26 In12 105.61(8) . . ?
In7 S18 In5 105.69(7) . . ?
Zn6 S18 In5 105.29(7) . . ?
Zn6 S18 In7 105.37(7) . . ?
In14 S38 In15 106.66(7) . . ?
Zn4 S38 In14 105.82(7) . . ?
Zn4 S38 In15 106.27(8) . . ?
In2 S5 In1 105.53(7) . . ?
Zn1 S5 In2 106.77(7) . . ?
Zn1 S5 In1 105.12(7) . . ?
In16 S37 In13 105.84(8) . . ?
Zn4 S37 In16 105.39(8) . . ?
Zn4 S37 In13 105.50(7) . . ?
In16 S23 In8 105.60(7) . . ?
Zn3 S23 In16 105.46(7) . . ?
Zn3 S23 In8 105.57(7) . . ?
In9 S24 In15 105.64(7) . . ?
Zn3 S24 In15 105.87(7) . . ?
Zn3 S24 In9 106.10(7) . . ?
In6 S19 In7 105.40(7) . . ?
Zn3 S19 In6 105.41(7) . . ?
Zn3 S19 In7 105.03(7) . . ?
In9 S29 In14 106.18(7) . . ?
Zn5 S29 In14 105.68(7) . . ?
Zn5 S29 In9 106.69(8) . . ?
In13 S22 In8 105.46(7) . . ?
Zn6 S22 In13 106.46(8) . . ?
Zn6 S22 In8 105.69(7) . . ?
In10 S15 In5 102.32(7) . . ?
In2 S4 In3 102.01(7) . . ?
In14 S33 In11 102.12(7) . . ?
In1 S10 In4 102.36(7) 2_655 . ?
In13 S35 In12 102.49(7) . . ?
In6 S17 In9 102.51(7) . . ?
In16 S41 In15 101.87(7) . . ?
Sn1 S1 In3 105.52(8) . 3_665 ?
Sn3 S12 In5 105.51(8) . . ?
In8 S20 In7 102.28(7) . . ?
Sn6 S27 In10 105.31(8) . . ?
Sn3 S13 In6 105.53(8) . . ?
Sn6 S32 In11 106.12(8) . . ?
Sn3 S14 In7 105.47(8) . . ?
Sn6 S31 In12 105.82(8) . . ?
Sn2 S11 In4 105.13(8) . . ?
Sn1 S2 In1 105.14(8) . . ?
Sn5 S40 In15 105.30(8) . . ?
Sn5 S39 In14 105.81(9) . . ?
Sn1 S3 In2 105.65(8) . . ?
Sn4 S42 In16 105.88(8) . . ?
Sn4 S36 In13 105.82(8) . . ?
Sn4 S21 In8 105.41(8) . . ?
Sn5 S30 In9 105.32(9) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.331 -0.481 -0.037 34184.7 2465.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.112
_oxdiff_exptl_absorpt_empirical_full_min 0.414
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.7383 77781 83943 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.2617 73063 83943 nmt 0.7880 0.3555 -0.8277 -0.6076 -1.1218 0.2746 -0.7196
-0.1403 -0.6634

_twin_special_details            
;
Component 2 rotated by 179.6280° 
around [0.88 -0.30 -0.36] (reciprocal) or [0.89 0.17 -0.41] (direct)
;
# start Validation Reply Form
_vrf_PLAT242_T4-LON              
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of        Sn2 Check
RESPONSE: It may be due to that the neighboring oxygen atoms are disordered.
;
# end Validation Reply Form
#===END
####################################################################### 
# 
# 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_T4-MTN
_database_code_depnum_ccdc_archive 'CCDC 2241508'
loop_
_audit_author_name
_audit_author_address
'Qipu Lin'
;Fujian Institute of Research on the Structure of Matter,  Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-02-13 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;
_audit_creation_date             2022-07-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(In6 O2 S15.5 Sn2 Zn2)'
_chemical_formula_sum            'In12 O4 S31 Sn4 Zn4'
_chemical_formula_weight         3171.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
In In 0.1167 3.9932 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.1164 4.3256 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 '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           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   80.4375(6)
_cell_length_b                   80.4375(6)
_cell_length_c                   80.4375(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     520446(12)
_cell_formula_units_Z            136
_cell_measurement_reflns_used    34821
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.4160
_cell_measurement_theta_min      2.0700
_shelx_estimated_absorpt_T_max   0.194
_shelx_estimated_absorpt_T_min   0.139
_exptl_absorpt_coefficient_mu    16.251
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             195296
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_h_min       -73
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -73
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            151443
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        37.494
_diffrn_reflns_theta_max         37.494
_diffrn_reflns_theta_min         1.910
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  27.00   0.15   10.00    --   27.22 -91.00 145.00  380
  2  ω    -43.00  31.10   0.15   10.00    --   27.22 -66.00-113.00  494
  3  ω     45.00  99.00   0.15   10.00    --   27.22 179.00 150.00  360
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0037747000
_diffrn_orient_matrix_UB_12      -0.0002256000
_diffrn_orient_matrix_UB_13      0.0162084000
_diffrn_orient_matrix_UB_21      -0.0104720000
_diffrn_orient_matrix_UB_22      0.0127405000
_diffrn_orient_matrix_UB_23      -0.0022827000
_diffrn_orient_matrix_UB_31      -0.0123785000
_diffrn_orient_matrix_UB_32      -0.0107341000
_diffrn_orient_matrix_UB_33      -0.0030262000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5539
_reflns_number_total             9210
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         9210
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0870
_refine_ls_restrained_S_all      2.772
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1700P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2608
_refine_ls_wR_factor_ref         0.2888
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Zn5-S26
 2.4 with sigma of 0.02
 S6-In5
 2.5 with sigma of 0.02
 S28-In10
 2.5 with sigma of 0.02
 S3-Sn1
 2.5 with sigma of 0.02
 S28-S28_$4
 4.1 with sigma of 0.02
 S28-S28_$3
 4.1 with sigma of 0.02
 S3-In3
 2.5 with sigma of 0.02
 S28_$3-S28_$2
 4.1 with sigma of 0.02
 In2-S6
 2.5 with sigma of 0.02
 S8-In3
 2.5 with sigma of 0.02
 S8-In3_$1
 2.5 with sigma of 0.02
 Sn1-S1
 2.5 with sigma of 0.02
 In7-S17
 2.5 with sigma of 0.02
 S17-Sn2
 2.5 with sigma of 0.02
 S1-In1
 2.5 with sigma of 0.02
 Sn2-S16_$1
 2.5 with sigma of 0.02
 S17-S16
 4.1 with sigma of 0.02
 S16-S16_$1
 4.1 with sigma of 0.02
 S16-In4
 2.5 with sigma of 0.02
 S17-S16_$1
 4.1 with sigma of 0.02
 O5-Sn5
 2.26 with sigma of 0.02
 O4-Sn4
 2.25 with sigma of 0.02
 O21-Sn3
 2.25 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim O1 \\sim O6 \\sim O6 \\sim O6 \\sim O6 \\sim O5: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O5) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O6) \\sim
Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O5) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In11 In 0.42602(2) 0.39166(2) 0.39166(2) 0.1686(8) Uani 1 2 d S T P . .
In9 In 0.44996(2) 0.33326(2) 0.48431(2) 0.1848(7) Uani 1 1 d . . . . .
Sn6 Sn 0.42554(2) 0.42554(2) 0.42554(2) 0.1900(13) Uani 1 6 d S T P . .
In8 In 0.49577(2) 0.32179(3) 0.49577(2) 0.1949(9) Uani 1 2 d S T P . .
In10 In 0.50695(2) 0.24305(2) 0.47252(3) 0.2079(10) Uani 1 2 d DS T P . .
Sn4 Sn 0.48396(2) 0.36687(3) 0.48396(2) 0.2095(10) Uani 1 2 d DS T P . .
In3 In 0.57919(2) 0.35557(2) 0.42751(2) 0.2037(8) Uani 1 1 d D . . . .
In5 In 0.60542(2) 0.30043(2) 0.48384(2) 0.2118(8) Uani 1 1 d D . . . .
In2 In 0.59232(2) 0.34422(2) 0.47285(2) 0.2102(8) Uani 1 1 d D . . . .
In1 In 0.62113(2) 0.37196(2) 0.44536(2) 0.2159(8) Uani 1 1 d D . . . .
In6 In 0.64761(3) 0.28275(3) 0.46725(3) 0.2266(11) Uani 1 2 d S T P . .
In7 In 0.67532(3) 0.30932(3) 0.44068(3) 0.2293(11) Uani 1 2 d DS T P . .
In4 In 0.66198(2) 0.35491(3) 0.42946(3) 0.2257(9) Uani 1 1 d D . . . .
Sn5 Sn 0.51779(3) 0.23221(3) 0.51779(3) 0.2406(19) Uani 1 6 d DS T P . .
Sn1 Sn 0.57946(3) 0.38896(2) 0.46165(3) 0.2388(9) Uani 1 1 d D . . . .
Sn3 Sn 0.61878(4) 0.25566(3) 0.49434(3) 0.2497(12) Uani 1 2 d DS T P . .
Sn2 Sn 0.70313(3) 0.33688(4) 0.41312(4) 0.2749(15) Uani 1 2 d DS T P . .
Zn6 Zn 0.39135(4) 0.35865(4) 0.39135(4) 0.162(2) Uani 1 6 d S T P . .
Zn5 Zn 0.45102(4) 0.29898(4) 0.45102(4) 0.174(2) Uani 1 6 d DS T P . .
Zn3 Zn 0.59338(5) 0.31117(4) 0.43883(4) 0.1971(16) Uani 1 2 d S T P . .
Zn4 Zn 0.49477(5) 0.28811(4) 0.46189(4) 0.1836(15) Uani 1 2 d S T P . .
Zn2 Zn 0.62079(5) 0.33767(4) 0.41233(4) 0.1947(16) Uani 1 2 d S T P . .
Zn1 Zn 0.63353(4) 0.32697(4) 0.45569(4) 0.2052(13) Uani 1 1 d . . . . .
S26 S 0.46777(8) 0.28223(8) 0.46777(8) 0.176(4) Uani 1 6 d DS T P . .
S32 S 0.375000 0.375000 0.375000 0.165(8) Uani 1 24 d S T P . .
S12 S 0.62048(10) 0.31742(8) 0.43258(8) 0.191(3) Uani 1 2 d S T P . .
S31 S 0.40952(6) 0.37313(9) 0.40952(6) 0.168(2) Uani 1 2 d S T P . .
S23 S 0.45460(7) 0.32762(10) 0.45460(7) 0.180(3) Uani 1 2 d S T P . .
S29 S 0.44527(12) 0.375000 0.375000 0.169(3) Uani 1 4 d S T P . .
S25 S 0.50310(7) 0.31579(7) 0.46666(7) 0.190(2) Uani 1 1 d . . . . .
S9 S 0.59013(10) 0.29058(8) 0.45942(8) 0.199(3) Uani 1 2 d S T P . .
S5 S 0.62158(8) 0.35128(8) 0.46723(9) 0.215(2) Uani 1 1 d . . . . .
S7 S 0.57769(8) 0.33388(8) 0.44841(8) 0.199(2) Uani 1 1 d . . . . .
S30 S 0.44369(10) 0.40901(8) 0.40901(8) 0.207(3) Uani 1 2 d S T P . .
S22 S 0.42096(7) 0.32904(7) 0.49054(10) 0.192(3) Uani 1 2 d S T P . .
S27 S 0.51406(10) 0.27233(8) 0.47767(8) 0.195(3) Uani 1 2 d S T P . .
S13 S 0.60784(7) 0.33067(9) 0.38704(8) 0.204(2) Uani 1 1 d . . . . .
S8 S 0.56374(10) 0.34721(8) 0.40279(8) 0.207(3) Uani 1 2 d DS T P . .
S11 S 0.63473(8) 0.30784(8) 0.47844(8) 0.214(2) Uani 1 1 d . . . . .
S15 S 0.66163(8) 0.33435(9) 0.45173(9) 0.225(3) Uani 1 1 d . . . . .
S21 S 0.45504(8) 0.36229(7) 0.49018(9) 0.213(2) Uani 1 1 d . . . . .
S20 S 0.50181(8) 0.35106(12) 0.50181(8) 0.226(4) Uani 1 2 d S T P . .
S24 S 0.51398(8) 0.30625(13) 0.51398(8) 0.225(4) Uani 1 2 d S T P . .
S6 S 0.59111(9) 0.32419(8) 0.49548(8) 0.225(3) Uani 1 1 d D . . . .
S28 S 0.52496(7) 0.22504(7) 0.48935(9) 0.234(4) Uani 1 2 d DS T P . .
S14 S 0.64803(11) 0.34588(10) 0.40412(10) 0.219(3) Uani 1 2 d S T P . .
S18 S 0.67699(12) 0.28787(11) 0.46213(11) 0.253(4) Uani 1 2 d S T P . .
S3 S 0.56426(9) 0.38075(9) 0.43747(10) 0.244(3) Uani 1 1 d D . . . .
S2 S 0.57810(9) 0.36889(9) 0.48370(9) 0.237(3) Uani 1 1 d . . . . .
S1 S 0.60752(9) 0.39752(8) 0.45527(11) 0.244(3) Uani 1 1 d D . . . .
S19 S 0.64739(15) 0.26094(10) 0.48906(10) 0.262(5) Uani 1 2 d S T P . .
S4 S 0.64974(9) 0.38017(9) 0.43947(10) 0.238(3) Uani 1 1 d . . . . .
S10 S 0.60490(11) 0.27911(9) 0.50581(9) 0.243(3) Uani 1 1 d . . . . .
S17 S 0.70454(11) 0.31529(9) 0.43471(9) 0.268(5) Uani 1 2 d DS T P . .
O6 O 0.4394(5) 0.4394(5) 0.4394(5) 0.359(17) Uani 1 6 d S TU P . .
S16 S 0.69060(9) 0.36262(9) 0.42281(11) 0.274(4) Uani 1 1 d D . . . .
O2 O 0.7294(3) 0.3429(4) 0.4071(4) 0.40(2) Uani 1 2 d S TU P . .
O1 O 0.5649(4) 0.4105(3) 0.4706(4) 0.398(15) Uani 1 1 d . U . . .
O5 O 0.53415(13) 0.21585(13) 0.53415(13) 0.34(3) Uani 1 6 d DS TU P . .
O4 O 0.4907(3) 0.3935(2) 0.4907(3) 0.331(13) Uani 1 2 d DS TU P . .
O21 O 0.6182(5) 0.23593(9) 0.51407(9) 0.363(17) Uani 1 2 d DS T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In11 S31 2.459(5) . ?
In11 S31 2.459(5) 5 ?
In11 S29 2.447(6) . ?
In11 S30 2.433(9) . ?
In9 S23 2.461(5) . ?
In9 S25 2.462(6) 120 ?
In9 S22 2.410(5) . ?
In9 S21 2.417(6) . ?
Sn6 S30 2.380(9) 5 ?
Sn6 S30 2.380(9) . ?
Sn6 S30 2.380(9) 9 ?
Sn6 O6 1.93(7) . ?
In8 S25 2.462(6) . ?
In8 S25 2.463(6) 120 ?
In8 S20 2.452(10) . ?
In8 S24 2.420(10) . ?
In10 S27 2.459(5) 54_455 ?
In10 S27 2.459(5) . ?
In10 S24 2.448(11) 54_455 ?
In10 S28 2.456(8) . ?
Sn4 S21 2.408(6) . ?
Sn4 S21 2.408(6) 120 ?
Sn4 S20 2.396(10) . ?
Sn4 O4 2.272(17) . ?
In3 S7 2.426(7) . ?
In3 S13 2.469(6) 186_566 ?
In3 S8 2.439(5) . ?
In3 S3 2.487(6) . ?
In5 S9 2.449(5) . ?
In5 S11 2.471(7) . ?
In5 S6 2.420(7) . ?
In5 S10 2.463(8) . ?
In2 S5 2.463(7) . ?
In2 S7 2.438(6) . ?
In2 S6 2.432(7) . ?
In2 S2 2.451(7) . ?
In1 S5 2.421(8) . ?
In1 S13 2.460(7) 186_566 ?
In1 S1 2.462(7) . ?
In1 S4 2.441(7) . ?
In6 S11 2.440(6) 186_566 ?
In6 S11 2.440(7) . ?
In6 S18 2.434(11) . ?
In6 S19 2.481(13) . ?
In7 S15 2.461(7) 186_566 ?
In7 S15 2.461(7) . ?
In7 S18 2.443(13) . ?
In7 S17 2.447(9) . ?
In4 S15 2.438(8) . ?
In4 S14 2.437(6) . ?
In4 S4 2.398(7) . ?
In4 S16 2.443(8) . ?
Sn5 S28 2.428(7) . ?
Sn5 S28 2.428(7) 36_554 ?
Sn5 S28 2.428(7) 120 ?
Sn5 S28 2.428(7) 54_455 ?
Sn5 O5 2.279(18) . ?
Sn1 S3 2.390(8) . ?
Sn1 S2 2.401(8) . ?
Sn1 S1 2.415(7) . ?
Sn1 O1 2.212(19) . ?
Sn3 S19 2.378(14) . ?
Sn3 S10 2.378(8) . ?
Sn3 S10 2.378(8) 186_566 ?
Sn3 O21 2.246(10) . ?
Sn2 Sn2 0.000(6) 186_566 ?
Sn2 S17 2.458(11) . ?
Sn2 S16 2.432(7) 186_566 ?
Sn2 S16 2.432(7) . ?
Sn2 O2 2.22(3) . ?
Zn6 S32 2.278(6) . ?
Zn6 S31 2.373(7) . ?
Zn6 S31 2.372(7) 54_455 ?
Zn6 S31 2.372(7) 36_554 ?
Zn5 S26 2.333(12) . ?
Zn5 S23 2.339(8) 54_455 ?
Zn5 S23 2.339(8) 36_554 ?
Zn5 S23 2.339(8) . ?
Zn3 S12 2.293(10) . ?
Zn3 S9 2.357(11) . ?
Zn3 S7 2.350(6) . ?
Zn3 S7 2.350(6) 186_566 ?
Zn4 S26 2.273(5) . ?
Zn4 S25 2.356(6) . ?
Zn4 S25 2.356(6) 186_566 ?
Zn4 S27 2.373(9) . ?
Zn2 S12 2.304(11) . ?
Zn2 S13 2.353(7) . ?
Zn2 S13 2.353(7) 186_566 ?
Zn2 S14 2.382(10) . ?
Zn1 S12 2.268(6) . ?
Zn1 S5 2.368(7) . ?
Zn1 S11 2.393(8) . ?
Zn1 S15 2.358(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S31 In11 S31 114.6(3) 5 . ?
S29 In11 S31 109.26(17) . . ?
S29 In11 S31 109.26(17) . 5 ?
S30 In11 S31 109.13(19) . 5 ?
S30 In11 S31 109.13(19) . . ?
S30 In11 S29 105.0(3) . . ?
S25 In9 S23 114.1(2) 120 . ?
S22 In9 S23 108.8(3) . . ?
S22 In9 S25 108.7(2) . 120 ?
S22 In9 S21 105.0(2) . . ?
S21 In9 S23 110.0(3) . . ?
S21 In9 S25 109.8(2) . 120 ?
S30 Sn6 S30 111.90(19) 9 5 ?
S30 Sn6 S30 111.90(19) . 5 ?
S30 Sn6 S30 111.90(19) . 9 ?
O6 Sn6 S30 106.9(2) . 5 ?
O6 Sn6 S30 106.9(2) . . ?
O6 Sn6 S30 106.9(2) . 9 ?
S25 In8 S25 114.6(3) . 120 ?
S20 In8 S25 109.22(18) . . ?
S20 In8 S25 109.22(17) . 120 ?
S24 In8 S25 109.24(19) . 120 ?
S24 In8 S25 109.24(19) . . ?
S24 In8 S20 104.8(3) . . ?
S27 In10 S27 114.7(4) 54_455 . ?
S24 In10 S27 109.1(2) 54_455 54_455 ?
S24 In10 S27 109.1(2) 54_455 . ?
S24 In10 S28 104.4(3) 54_455 . ?
S28 In10 S27 109.6(2) . 54_455 ?
S28 In10 S27 109.6(2) . . ?
S21 Sn4 S21 112.2(4) 120 . ?
S20 Sn4 S21 111.9(2) . . ?
S20 Sn4 S21 111.9(2) . 120 ?
O4 Sn4 S21 108.9(4) . 120 ?
O4 Sn4 S21 108.9(4) . . ?
O4 Sn4 S20 102.5(9) . . ?
S7 In3 S13 113.8(2) . 186_566 ?
S7 In3 S8 109.9(3) . . ?
S7 In3 S3 109.8(3) . . ?
S13 In3 S3 109.9(2) 186_566 . ?
S8 In3 S13 109.0(3) . 186_566 ?
S8 In3 S3 104.0(2) . . ?
S9 In5 S11 114.6(3) . . ?
S9 In5 S10 110.0(3) . . ?
S6 In5 S9 109.1(2) . . ?
S6 In5 S11 109.4(2) . . ?
S6 In5 S10 105.3(3) . . ?
S10 In5 S11 108.1(3) . . ?
S7 In2 S5 113.1(2) . . ?
S7 In2 S2 109.8(2) . . ?
S6 In2 S5 109.2(2) . . ?
S6 In2 S7 111.0(2) . . ?
S6 In2 S2 104.5(2) . . ?
S2 In2 S5 108.9(2) . . ?
S5 In1 S13 115.0(2) . 186_566 ?
S5 In1 S1 110.2(3) . . ?
S5 In1 S4 108.2(3) . . ?
S13 In1 S1 109.2(2) 186_566 . ?
S4 In1 S13 108.9(2) . 186_566 ?
S4 In1 S1 104.8(2) . . ?
S11 In6 S11 115.5(3) . 186_566 ?
S11 In6 S19 108.7(2) 186_566 . ?
S11 In6 S19 108.7(2) . . ?
S18 In6 S11 109.5(2) . . ?
S18 In6 S11 109.5(2) . 186_566 ?
S18 In6 S19 104.3(4) . . ?
S15 In7 S15 113.0(3) . 186_566 ?
S18 In7 S15 110.3(2) . . ?
S18 In7 S15 110.3(2) . 186_566 ?
S18 In7 S17 103.0(4) . . ?
S17 In7 S15 109.9(2) . 186_566 ?
S17 In7 S15 109.9(2) . . ?
S15 In4 S14 114.0(3) . . ?
S15 In4 S16 110.1(3) . . ?
S14 In4 S16 109.1(3) . . ?
S4 In4 S15 108.9(3) . . ?
S4 In4 S14 110.1(3) . . ?
S4 In4 S16 104.2(2) . . ?
S28 Sn5 S28 0.0(5) 120 54_455 ?
S28 Sn5 S28 113.02(18) . 54_455 ?
S28 Sn5 S28 113.02(18) 36_554 54_455 ?
S28 Sn5 S28 113.02(18) 36_554 . ?
S28 Sn5 S28 113.02(18) 36_554 120 ?
S28 Sn5 S28 113.02(18) . 120 ?
O5 Sn5 S28 105.6(2) . 36_554 ?
O5 Sn5 S28 105.6(2) . . ?
O5 Sn5 S28 105.6(2) . 120 ?
O5 Sn5 S28 105.6(2) . 54_455 ?
S3 Sn1 S2 113.1(3) . . ?
S3 Sn1 S1 112.6(3) . . ?
S2 Sn1 S1 113.0(3) . . ?
O1 Sn1 S3 102.1(9) . . ?
O1 Sn1 S2 105.2(9) . . ?
O1 Sn1 S1 110.0(8) . . ?
S19 Sn3 S10 112.5(2) . . ?
S19 Sn3 S10 112.5(2) . 186_566 ?
S10 Sn3 S10 113.3(4) . 186_566 ?
O21 Sn3 S19 105.8(10) . . ?
O21 Sn3 S10 106.1(5) . 186_566 ?
O21 Sn3 S10 106.0(5) . . ?
Sn2 Sn2 S17 0(10) 186_566 . ?
Sn2 Sn2 S16 0(10) 186_566 186_566 ?
Sn2 Sn2 S16 0(10) 186_566 . ?
Sn2 Sn2 O2 0(10) 186_566 . ?
S16 Sn2 S17 113.2(3) 186_566 . ?
S16 Sn2 S17 113.2(3) . . ?
S16 Sn2 S16 112.0(4) 186_566 . ?
O2 Sn2 S17 105.2(12) . . ?
O2 Sn2 S16 106.2(6) . 186_566 ?
O2 Sn2 S16 106.2(6) . . ?
S32 Zn6 S31 115.3(2) . . ?
S32 Zn6 S31 115.3(2) . 36_554 ?
S32 Zn6 S31 115.3(2) . 54_455 ?
S31 Zn6 S31 103.0(3) 36_554 54_455 ?
S31 Zn6 S31 103.0(3) 54_455 . ?
S31 Zn6 S31 103.0(3) 36_554 . ?
S26 Zn5 S23 115.3(2) . 54_455 ?
S26 Zn5 S23 115.3(2) . 36_554 ?
S26 Zn5 S23 115.3(2) . . ?
S23 Zn5 S23 103.1(3) 36_554 . ?
S23 Zn5 S23 103.1(3) 36_554 54_455 ?
S23 Zn5 S23 103.1(3) 54_455 . ?
S12 Zn3 S9 114.4(4) . . ?
S12 Zn3 S7 114.3(2) . 186_566 ?
S12 Zn3 S7 114.3(2) . . ?
S7 Zn3 S9 104.8(3) 186_566 . ?
S7 Zn3 S9 104.9(3) . . ?
S7 Zn3 S7 102.8(3) . 186_566 ?
S26 Zn4 S25 115.7(2) . . ?
S26 Zn4 S25 115.7(2) . 186_566 ?
S26 Zn4 S27 113.7(4) . . ?
S25 Zn4 S25 103.1(3) . 186_566 ?
S25 Zn4 S27 103.5(2) . . ?
S25 Zn4 S27 103.5(2) 186_566 . ?
S12 Zn2 S13 115.9(2) . . ?
S12 Zn2 S13 115.9(2) . 186_566 ?
S12 Zn2 S14 113.7(4) . . ?
S13 Zn2 S13 102.6(4) 186_566 . ?
S13 Zn2 S14 103.5(3) 186_566 . ?
S13 Zn2 S14 103.5(3) . . ?
S12 Zn1 S5 114.4(3) . . ?
S12 Zn1 S11 115.3(3) . . ?
S12 Zn1 S15 114.7(3) . . ?
S5 Zn1 S11 104.3(3) . . ?
S15 Zn1 S5 103.5(3) . . ?
S15 Zn1 S11 103.1(3) . . ?
Zn4 S26 Zn5 108.1(3) . . ?
Zn4 S26 Zn5 108.1(3) 36_554 . ?
Zn4 S26 Zn5 108.1(3) 54_455 . ?
Zn4 S26 Zn4 110.8(3) 54_455 . ?
Zn4 S26 Zn4 110.8(3) 36_554 . ?
Zn4 S26 Zn4 110.8(3) 54_455 36_554 ?
Zn6 S32 Zn6 109.5 75_545 . ?
Zn6 S32 Zn6 109.471(1) 75_545 52_455 ?
Zn6 S32 Zn6 109.471(1) 52_455 26_554 ?
Zn6 S32 Zn6 109.471(1) 26_554 . ?
Zn6 S32 Zn6 109.471(1) 75_545 26_554 ?
Zn6 S32 Zn6 109.471(2) 52_455 . ?
Zn3 S12 Zn2 108.7(4) . . ?
Zn1 S12 Zn3 109.5(3) 186_566 . ?
Zn1 S12 Zn3 109.5(3) . . ?
Zn1 S12 Zn2 109.6(3) . . ?
Zn1 S12 Zn2 109.6(3) 186_566 . ?
Zn1 S12 Zn1 110.0(4) . 186_566 ?
In11 S31 In11 105.3(3) . 9 ?
Zn6 S31 In11 105.7(2) . . ?
Zn6 S31 In11 105.7(2) . 9 ?
In9 S23 In9 105.1(3) . 120 ?
Zn5 S23 In9 106.4(2) . . ?
Zn5 S23 In9 106.4(2) . 120 ?
In11 S29 In11 101.5(4) . 52_455 ?
In8 S25 In9 105.1(2) . 120 ?
Zn4 S25 In9 106.0(2) . 120 ?
Zn4 S25 In8 105.8(2) . . ?
In5 S9 In5 105.5(3) . 186_566 ?
Zn3 S9 In5 106.3(3) . . ?
Zn3 S9 In5 106.3(3) . 186_566 ?
In1 S5 In2 106.1(3) . . ?
Zn1 S5 In2 105.6(3) . . ?
Zn1 S5 In1 106.8(3) . . ?
In3 S7 In2 106.8(2) . . ?
Zn3 S7 In3 107.8(3) . . ?
Zn3 S7 In2 105.7(3) . . ?
Sn6 S30 In11 106.4(3) . . ?
In9 S22 In9 103.3(3) 157_665 . ?
In10 S27 In10 105.6(3) . 36_554 ?
Zn4 S27 In10 105.7(2) . . ?
Zn4 S27 In10 105.7(2) . 36_554 ?
In1 S13 In3 104.5(3) 186_566 186_566 ?
Zn2 S13 In3 105.6(3) . 186_566 ?
Zn2 S13 In1 105.4(3) . 186_566 ?
In3 S8 In3 101.0(3) . 186_566 ?
In6 S11 In5 105.7(3) . . ?
Zn1 S11 In5 104.5(3) . . ?
Zn1 S11 In6 105.5(3) . . ?
In4 S15 In7 106.5(3) . . ?
Zn1 S15 In7 105.8(3) . . ?
Zn1 S15 In4 106.3(3) . . ?
Sn4 S21 In9 105.7(2) . . ?
Sn4 S20 In8 105.8(3) . . ?
In8 S24 In10 102.0(3) . 36_554 ?
In5 S6 In2 102.4(3) . . ?
Sn5 S28 In10 103.8(3) . . ?
In4 S14 In4 106.7(4) . 186_566 ?
Zn2 S14 In4 105.9(3) . 186_566 ?
Zn2 S14 In4 105.9(3) . . ?
In7 S18 In6 100.7(4) . . ?
Sn1 S3 In3 103.9(3) . . ?
Sn1 S2 In2 105.1(3) . . ?
Sn1 S1 In1 104.3(3) . . ?
Sn3 S19 In6 105.0(4) . . ?
In4 S4 In1 102.9(3) . . ?
Sn3 S10 In5 105.4(3) . . ?
In7 S17 Sn2 103.5(4) . . ?
In7 S17 Sn2 103.5(4) . 186_566 ?
Sn2 S17 Sn2 0.0(2) 186_566 . ?
Sn2 S16 In4 104.2(3) . . ?
Sn2 S16 In4 104.2(3) 186_566 . ?
Sn2 S16 Sn2 0.00(13) 186_566 . ?
Sn2 O2 Sn2 0.0(3) 186_566 . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.518 -0.282 -0.342 265280.7 27784.4 ?

_smtbx_masks_void_probe_radius   2.2
_smtbx_masks_void_truncation_radius 2.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.880
_oxdiff_exptl_absorpt_empirical_full_min 0.510
# start Validation Reply Form
_vrf_THETM01_T4-MTN              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550 Calculated 
sin(theta_max)/wavelength = 0.4541
RESPONSE: The diffraction capability of cluster-based chalcogenide is usually 
weak, especially for the structures that are constructed by isolated clusters, 
and it's hard to harvest high-angle diffraction points. We cut off bad diffraction
points at high resolution to improve the data quality.
;
_vrf_PLAT242_T4-MTN              
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of        Sn6 Check
RESPONSE: It may be due to that the neighboring oxygen atoms are disordered.
;
# end Validation Reply Form
#===END
