# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_SOF-30
_database_code_depnum_ccdc_archive 'CCDC 1970671'
loop_
_audit_author_name
_audit_author_address
'Sijie Wu'
;Soochow University
China
;
_audit_update_record             
;
2020-05-31 deposited with the CCDC.	2020-08-26 downloaded from the CCDC.
;
_audit_creation_date             2019-09-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'In4 S12 Sn2'
_chemical_formula_sum            'In4 S12 Sn2'
_chemical_formula_weight         1081.38
_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 -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.0435(7)
_cell_length_b                   35.1784(17)
_cell_length_c                   10.3323(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.933(2)
_cell_angle_gamma                90
_cell_volume                     4738.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.3537
_cell_measurement_theta_min      2.2870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.472
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            46448
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.402
_diffrn_reflns_theta_min         1.944
_diffrn_ambient_temperature      119.89
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6761
_reflns_number_total             8658
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.251
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         8658
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.042
_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)+(0.0481P)²+31.0208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1189
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
In3 In 0.21754(4) 0.40630(2) 0.85044(5) 0.02814(14) Uani 1 1 d . . . . .
In1 In 0.53012(4) 0.35507(2) 0.38669(5) 0.02996(14) Uani 1 1 d . . . . .
Sn1 Sn 0.76162(4) 0.36395(2) 0.51511(5) 0.03036(14) Uani 1 1 d . . . . .
In2 In 0.26833(4) 0.36502(2) 0.52226(5) 0.03141(15) Uani 1 1 d . . . . .
In4 In -0.00475(4) 0.37406(2) 0.63970(5) 0.03340(15) Uani 1 1 d . . . . .
Sn2 Sn 0.30931(5) 0.39235(2) 0.14995(5) 0.03527(15) Uani 1 1 d . . . . .
S10 S 0.22911(16) 0.34969(5) 0.98727(18) 0.0315(4) Uani 1 1 d . . . . .
S8 S 0.39149(16) 0.31704(6) 0.4658(2) 0.0366(5) Uani 1 1 d . . . . .
S4 S 0.60905(16) 0.40138(6) 0.5387(2) 0.0400(5) Uani 1 1 d . . . . .
S1 S 0.90751(16) 0.39804(7) 0.4406(2) 0.0401(5) Uani 1 1 d . . . . .
S12 S 0.12979(16) 0.32808(7) 0.6110(2) 0.0439(5) Uani 1 1 d . . . . .
S9 S 0.33849(19) 0.40983(7) 0.6794(2) 0.0469(6) Uani 1 1 d . . . . .
S6 S 0.2847(2) 0.44998(6) 0.0180(2) 0.0535(7) Uani 1 1 d . . . . .
S3 S 0.68753(18) 0.31548(7) 0.3773(2) 0.0469(6) Uani 1 1 d . . . . .
S11 S 0.0454(2) 0.42472(7) 0.7893(2) 0.0527(6) Uani 1 1 d . . . . .
S2 S 0.84102(17) 0.34044(8) 0.7132(2) 0.0545(7) Uani 1 1 d . . . . .
S5 S 0.49161(19) 0.38164(9) 0.1740(2) 0.0631(8) Uani 1 1 d . . . . .
S7 S 0.2015(2) 0.39972(9) 0.3336(2) 0.0672(9) 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
In3 Sn2 3.3166(7) 1_556 ?
In3 S10 2.4439(19) . ?
In3 S9 2.412(2) . ?
In3 S6 2.454(2) 1_556 ?
In3 S11 2.401(2) . ?
In1 Sn1 3.2719(7) . ?
In1 S8 2.414(2) . ?
In1 S4 2.464(2) . ?
In1 S3 2.485(2) . ?
In1 S5 2.425(2) . ?
Sn1 In4 3.2872(7) 1_655 ?
Sn1 S4 2.405(2) . ?
Sn1 S1 2.398(2) . ?
Sn1 S3 2.403(2) . ?
Sn1 S2 2.409(2) . ?
In2 S8 2.415(2) . ?
In2 S12 2.430(2) . ?
In2 S9 2.420(2) . ?
In2 S7 2.436(2) . ?
In4 Sn1 3.2872(7) 1_455 ?
In4 S1 2.469(2) 1_455 ?
In4 S12 2.412(2) . ?
In4 S11 2.434(2) . ?
In4 S2 2.475(2) 1_455 ?
Sn2 In3 3.3167(7) 1_554 ?
Sn2 S10 2.460(2) 1_554 ?
Sn2 S6 2.458(2) . ?
Sn2 S5 2.412(3) . ?
Sn2 S7 2.414(3) . ?
S10 Sn2 2.460(2) 1_556 ?
S1 In4 2.469(2) 1_655 ?
S6 In3 2.454(2) 1_554 ?
S2 In4 2.475(2) 1_655 ?

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
S10 In3 Sn2 47.65(5) . 1_556 ?
S10 In3 S6 95.08(7) . 1_556 ?
S9 In3 Sn2 117.84(6) . 1_556 ?
S9 In3 S10 115.90(8) . . ?
S9 In3 S6 104.96(9) . 1_556 ?
S6 In3 Sn2 47.58(5) 1_556 1_556 ?
S11 In3 Sn2 126.19(7) . 1_556 ?
S11 In3 S10 114.28(9) . . ?
S11 In3 S9 114.97(9) . . ?
S11 In3 S6 108.97(9) . 1_556 ?
S8 In1 Sn1 127.39(5) . . ?
S8 In1 S4 116.89(8) . . ?
S8 In1 S3 109.38(8) . . ?
S8 In1 S5 112.69(8) . . ?
S4 In1 Sn1 47.03(5) . . ?
S4 In1 S3 93.86(7) . . ?
S3 In1 Sn1 46.92(5) . . ?
S5 In1 Sn1 119.39(6) . . ?
S5 In1 S4 113.07(10) . . ?
S5 In1 S3 109.09(10) . . ?
In1 Sn1 In4 178.89(2) . 1_655 ?
S4 Sn1 In1 48.55(5) . . ?
S4 Sn1 In4 131.32(5) . 1_655 ?
S4 Sn1 S2 115.81(9) . . ?
S1 Sn1 In1 130.47(5) . . ?
S1 Sn1 In4 48.43(5) . 1_655 ?
S1 Sn1 S4 115.27(8) . . ?
S1 Sn1 S3 118.18(8) . . ?
S1 Sn1 S2 96.97(7) . . ?
S3 Sn1 In1 49.07(6) . . ?
S3 Sn1 In4 131.13(6) . 1_655 ?
S3 Sn1 S4 97.52(8) . . ?
S3 Sn1 S2 114.36(10) . . ?
S2 Sn1 In1 132.55(6) . . ?
S2 Sn1 In4 48.55(5) . 1_655 ?
S8 In2 S12 103.08(8) . . ?
S8 In2 S9 112.19(8) . . ?
S8 In2 S7 112.33(8) . . ?
S12 In2 S7 108.61(10) . . ?
S9 In2 S12 111.38(8) . . ?
S9 In2 S7 109.11(10) . . ?
S1 In4 Sn1 46.61(5) 1_455 1_455 ?
S1 In4 S2 93.45(7) 1_455 1_455 ?
S12 In4 Sn1 123.22(6) . 1_455 ?
S12 In4 S1 116.44(8) . 1_455 ?
S12 In4 S11 112.83(8) . . ?
S12 In4 S2 108.63(9) . 1_455 ?
S11 In4 Sn1 123.63(6) . 1_455 ?
S11 In4 S1 112.71(8) . 1_455 ?
S11 In4 S2 111.04(10) . 1_455 ?
S2 In4 Sn1 46.85(5) 1_455 1_455 ?
S10 Sn2 In3 47.24(4) 1_554 1_554 ?
S6 Sn2 In3 47.49(5) . 1_554 ?
S6 Sn2 S10 94.56(7) . 1_554 ?
S5 Sn2 In3 116.29(6) . 1_554 ?
S5 Sn2 S10 111.73(9) . 1_554 ?
S5 Sn2 S6 107.21(10) . . ?
S5 Sn2 S7 122.28(9) . . ?
S7 Sn2 In3 121.08(6) . 1_554 ?
S7 Sn2 S10 110.92(10) . 1_554 ?
S7 Sn2 S6 106.20(10) . . ?
In3 S10 Sn2 85.11(6) . 1_556 ?
In1 S8 In2 101.91(8) . . ?
Sn1 S4 In1 84.42(7) . . ?
Sn1 S1 In4 84.96(7) . 1_655 ?
In4 S12 In2 103.95(9) . . ?
In3 S9 In2 102.49(8) . . ?
In3 S6 Sn2 84.94(7) 1_554 . ?
Sn1 S3 In1 84.01(7) . . ?
In3 S11 In4 101.46(9) . . ?
Sn1 S2 In4 84.60(7) . 1_655 ?
Sn2 S5 In1 109.10(10) . . ?
Sn2 S7 In2 111.90(10) . . ?

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

data_SOF-31
_database_code_depnum_ccdc_archive 'CCDC 1970672'
loop_
_audit_author_name
_audit_author_address
'Sijie Wu'
;Soochow University
China
;
_audit_update_record             
;
2020-05-31 deposited with the CCDC.	2020-08-26 downloaded from the CCDC.
;
_audit_creation_date             2019-12-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(S34 Sn16)'
_chemical_formula_sum            'S17 Sn8'
_chemical_formula_weight         1494.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   23.9507(16)
_cell_length_b                   12.4142(9)
_cell_length_c                   22.5931(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6717.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4287
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.3407
_cell_measurement_theta_min      2.5818
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.449
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       flake
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1236
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34257
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.383
_diffrn_reflns_theta_min         1.848
_diffrn_ambient_temperature      119.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3133
_reflns_number_total             6452
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         6452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.008
_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)+(0.0912P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1906
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
Sn01 Sn 0.44478(3) 0.51743(6) 0.21710(4) 0.0665(3) Uani 1 1 d . . . . .
Sn02 Sn 0.32182(3) 0.31966(7) 0.22533(4) 0.0679(3) Uani 1 1 d . . . . .
Sn03 Sn 0.45612(3) 0.26334(6) 0.30856(4) 0.0670(3) Uani 1 1 d . . . . .
Sn04 Sn 0.35959(3) 0.49283(7) 0.35858(4) 0.0739(3) Uani 1 1 d . . . . .
S005 S 0.37023(12) 0.4408(3) 0.15826(14) 0.0728(8) Uani 1 1 d . . . . .
S006 S 0.51176(11) 0.3818(2) 0.24664(15) 0.0754(9) Uani 1 1 d . . . . .
S007 S 0.38267(12) 0.1731(2) 0.25430(16) 0.0776(9) Uani 1 1 d . . . . .
S008 S 0.41075(14) 0.6228(3) 0.29940(16) 0.0839(9) Uani 1 1 d . . . . .
S009 S 0.48541(13) 0.6325(3) 0.14252(14) 0.0815(9) Uani 1 1 d . . . . .
S00A S 0.28008(12) 0.4166(3) 0.30646(15) 0.0822(9) Uani 1 1 d . . . . .
S00B S 0.42043(13) 0.3534(3) 0.39543(14) 0.0803(9) Uani 1 1 d . . . . .
S00C S 0.250000 0.250000 0.1614(2) 0.0937(16) Uani 1 2 d S T P . .
S00D S 0.3253(2) 0.5872(4) 0.44285(18) 0.1299(16) 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
Sn01 S005 2.421(3) . ?
Sn01 S006 2.420(3) . ?
Sn01 S008 2.415(3) . ?
Sn01 S009 2.414(3) . ?
Sn02 S005 2.429(3) . ?
Sn02 S007 2.421(3) . ?
Sn02 S00A 2.410(3) . ?
Sn02 S00C 2.407(3) . ?
Sn03 S006 2.428(3) . ?
Sn03 S007 2.419(3) . ?
Sn03 S009 2.413(3) 3_645 ?
Sn03 S00B 2.415(3) . ?
Sn04 S008 2.427(3) . ?
Sn04 S00A 2.431(3) . ?
Sn04 S00B 2.411(3) . ?
Sn04 S00D 2.381(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S006 Sn01 S005 111.52(11) . . ?
S008 Sn01 S005 112.76(11) . . ?
S008 Sn01 S006 112.85(12) . . ?
S009 Sn01 S005 98.43(11) . . ?
S009 Sn01 S006 109.70(11) . . ?
S009 Sn01 S008 110.68(12) . . ?
S007 Sn02 S005 110.27(11) . . ?
S00A Sn02 S005 111.31(12) . . ?
S00A Sn02 S007 114.78(12) . . ?
S00C Sn02 S005 100.89(11) . . ?
S00C Sn02 S007 108.81(8) . . ?
S00C Sn02 S00A 109.85(10) . . ?
S007 Sn03 S006 112.80(12) . . ?
S009 Sn03 S006 110.67(11) 3_645 . ?
S009 Sn03 S007 110.03(11) 3_645 . ?
S009 Sn03 S00B 98.33(11) 3_645 . ?
S00B Sn03 S006 112.47(11) . . ?
S00B Sn03 S007 111.64(11) . . ?
S008 Sn04 S00A 112.80(12) . . ?
S00B Sn04 S008 111.23(12) . . ?
S00B Sn04 S00A 111.18(12) . . ?
S00D Sn04 S008 106.71(15) . . ?
S00D Sn04 S00A 108.00(14) . . ?
S00D Sn04 S00B 106.57(14) . . ?
Sn01 S005 Sn02 104.64(12) . . ?
Sn01 S006 Sn03 102.50(10) . . ?
Sn03 S007 Sn02 103.11(11) . . ?
Sn01 S008 Sn04 103.58(12) . . ?
Sn03 S009 Sn01 108.22(13) 3_655 . ?
Sn02 S00A Sn04 103.76(11) . . ?
Sn04 S00B Sn03 105.40(13) . . ?
Sn02 S00C Sn02 106.22(19) 2 . ?

_olex2_submission_special_instructions 'No special instructions were received'
