# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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-21_sq
_database_code_depnum_ccdc_archive 'CCDC 1936907'
loop_
_audit_author_name
_audit_author_address
'Zhou Wu'
;Soochow University
China
;
_audit_update_record             
;
2019-06-27 deposited with the CCDC.	2019-09-11 downloaded from the CCDC.
;
_audit_creation_date             2019-06-06
_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         'In8 S16'
_chemical_formula_sum            'In8 S16'
_chemical_formula_weight         1431.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
In In -0.7276 1.3100 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.2123(10)
_cell_length_b                   26.483(2)
_cell_length_c                   34.861(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12197.9(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4960
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      19.8855
_cell_measurement_theta_min      2.4576
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.512
_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            yellow
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             5184
_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  0.1709
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            44556
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        20.816
_diffrn_reflns_theta_max         20.816
_diffrn_reflns_theta_min         2.255
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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                3942
_reflns_number_total             6390
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.478
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         6390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.047
_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)+(0.0493P)²+19.9747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1331
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(S3) = Uanis(S4)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_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
In6 In 0.72792(7) 0.38472(4) 0.57156(3) 0.0506(3) Uani 1 1 d . . . . .
In3 In 0.22688(7) 0.52320(5) 0.75955(3) 0.0557(4) Uani 1 1 d . . . . .
In5 In 0.69890(8) 0.50643(4) 0.63284(3) 0.0590(4) Uani 1 1 d . . . . .
In8 In 0.80821(7) 0.27148(5) 0.51004(3) 0.0614(4) Uani 1 1 d . . . . .
In7 In 0.54119(7) 0.27863(5) 0.55490(3) 0.0655(4) Uani 1 1 d . . . . .
In4 In 0.46436(7) 0.52624(5) 0.69471(3) 0.0650(4) Uani 1 1 d . . . . .
In1 In 0.72418(9) 0.75536(5) 0.61811(3) 0.0657(4) Uani 1 1 d . . . . .
In2 In 0.64670(10) 0.63629(5) 0.67805(3) 0.0788(4) Uani 1 1 d . . . . .
S13 S 0.7912(3) 0.34594(15) 0.63001(10) 0.0523(11) Uani 1 1 d . . . . .
S15 S 0.6293(2) 0.25079(19) 0.49824(11) 0.0670(14) Uani 1 1 d . . . . .
S10 S 0.8008(3) 0.47855(18) 0.68639(11) 0.0656(13) Uani 1 1 d . . . . .
S7 S 0.5509(3) 0.50149(18) 0.75284(12) 0.0699(14) Uani 1 1 d . . . . .
S1 S 0.6284(3) 0.72218(19) 0.56382(13) 0.0823(15) Uani 1 1 d . . . . .
S12 S 0.5482(3) 0.36941(19) 0.56293(13) 0.0791(15) Uani 1 1 d . . . . .
S11 S 0.7646(4) 0.47368(18) 0.57355(12) 0.0798(15) Uani 1 1 d . . . . .
S9 S 0.5238(3) 0.4800(2) 0.63897(12) 0.0809(15) Uani 1 1 d . . . . .
S4 S 0.7453(5) 0.6136(2) 0.73455(14) 0.1085(14) Uani 1 1 d . . . . .
S8 S 0.2939(3) 0.4941(2) 0.69929(13) 0.0862(17) Uani 1 1 d . . . . .
S2 S 0.9009(4) 0.7330(2) 0.61183(12) 0.0906(17) Uani 1 1 d . . . . .
S5 S 0.7158(4) 0.59702(18) 0.62088(13) 0.0902(16) Uani 1 1 d . . . . .
S14 S 0.8306(4) 0.3607(2) 0.51716(12) 0.0861(16) Uani 1 1 d . . . . .
S6 S 0.4678(3) 0.6168(2) 0.68655(13) 0.0870(16) Uani 1 1 d . . . . .
S16 S 0.8678(3) 0.2479(3) 0.44778(15) 0.160(4) Uani 1 1 d . . . . .
S3 S 0.6561(5) 0.7271(2) 0.67850(14) 0.1085(14) 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
In6 S13 2.430(4) . ?
In6 S12 2.428(4) . ?
In6 S11 2.406(5) . ?
In6 S14 2.417(4) . ?
In3 S10 2.430(4) 6_557 ?
In3 S7 2.433(4) 6_557 ?
In3 S4 2.415(6) 6_557 ?
In3 S8 2.406(4) . ?
In5 S10 2.417(4) . ?
In5 S11 2.404(4) . ?
In5 S9 2.426(4) . ?
In5 S5 2.445(5) . ?
In8 S15 2.461(3) . ?
In8 S1 2.433(5) 8_755 ?
In8 S14 2.395(5) . ?
In8 S16 2.392(5) . ?
In7 S15 2.408(4) . ?
In7 S12 2.422(5) . ?
In7 S2 2.447(5) 8_755 ?
In7 S16 2.397(4) 4_456 ?
In4 S7 2.418(4) . ?
In4 S9 2.427(5) . ?
In4 S8 2.412(4) . ?
In4 S6 2.415(6) . ?
In1 S13 2.443(4) 8_765 ?
In1 S1 2.440(5) . ?
In1 S2 2.418(4) . ?
In1 S3 2.409(5) . ?
In2 S4 2.437(6) . ?
In2 S5 2.426(4) . ?
In2 S6 2.437(5) . ?
In2 S3 2.407(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S12 In6 S13 111.70(15) . . ?
S11 In6 S13 108.69(15) . . ?
S11 In6 S12 111.35(17) . . ?
S11 In6 S14 99.60(16) . . ?
S14 In6 S13 110.72(16) . . ?
S14 In6 S12 114.08(16) . . ?
S10 In3 S7 113.99(16) 6_557 6_557 ?
S4 In3 S10 112.07(16) 6_557 6_557 ?
S4 In3 S7 110.23(18) 6_557 6_557 ?
S8 In3 S10 111.93(16) . 6_557 ?
S8 In3 S7 96.96(13) . 6_557 ?
S8 In3 S4 110.8(2) . 6_557 ?
S10 In5 S9 112.04(15) . . ?
S10 In5 S5 112.36(18) . . ?
S11 In5 S10 110.66(15) . . ?
S11 In5 S9 108.43(16) . . ?
S11 In5 S5 100.04(15) . . ?
S9 In5 S5 112.63(18) . . ?
S1 In8 S15 109.86(16) 8_755 . ?
S14 In8 S15 110.85(17) . . ?
S14 In8 S1 114.01(17) . 8_755 ?
S16 In8 S15 96.12(15) . . ?
S16 In8 S1 116.5(2) . 8_755 ?
S16 In8 S14 108.1(2) . . ?
S15 In7 S12 112.35(17) . . ?
S15 In7 S2 111.28(17) . 8_755 ?
S12 In7 S2 112.62(16) . 8_755 ?
S16 In7 S15 109.89(15) 4_456 . ?
S16 In7 S12 109.4(2) 4_456 . ?
S16 In7 S2 100.7(2) 4_456 8_755 ?
S7 In4 S9 112.41(16) . . ?
S8 In4 S7 106.90(15) . . ?
S8 In4 S9 100.23(16) . . ?
S8 In4 S6 112.05(17) . . ?
S6 In4 S7 111.03(17) . . ?
S6 In4 S9 113.58(17) . . ?
S1 In1 S13 116.24(16) . 8_765 ?
S2 In1 S13 109.64(17) . 8_765 ?
S2 In1 S1 110.00(15) . . ?
S3 In1 S13 97.24(16) . 8_765 ?
S3 In1 S1 111.84(19) . . ?
S3 In1 S2 111.32(19) . . ?
S4 In2 S6 111.58(16) . . ?
S5 In2 S4 110.92(18) . . ?
S5 In2 S6 111.95(19) . . ?
S3 In2 S4 102.3(2) . . ?
S3 In2 S5 114.46(16) . . ?
S3 In2 S6 105.13(19) . . ?
In6 S13 In1 104.13(14) . 8_755 ?
In7 S15 In8 105.01(14) . . ?
In5 S10 In3 103.09(15) . 6_657 ?
In4 S7 In3 103.83(15) . 6_657 ?
In8 S1 In1 103.06(16) 8_765 . ?
In7 S12 In6 102.56(15) . . ?
In5 S11 In6 107.78(16) . . ?
In5 S9 In4 103.53(18) . . ?
In3 S4 In2 105.0(2) 6_657 . ?
In3 S8 In4 106.79(17) . . ?
In1 S2 In7 104.75(17) . 8_765 ?
In2 S5 In5 104.25(16) . . ?
In8 S14 In6 105.74(17) . . ?
In4 S6 In2 104.09(17) . . ?
In8 S16 In7 115.2(2) . 4_556 ?
In2 S3 In1 108.92(19) . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.001 -0.007 -0.003 7397 2385 ' '

_platon_squeeze_void_probe_radius 1.20
_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-20
_database_code_depnum_ccdc_archive 'CCDC 1936918'
loop_
_audit_author_name
_audit_author_address
'Zhou Wu'
;Soochow University
China
;
_audit_update_record             
;
2019-06-27 deposited with the CCDC.	2019-09-11 downloaded from the CCDC.
;
_audit_creation_date             2019-06-06
_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         'In8 S16'
_chemical_formula_sum            'In8 S16'
_chemical_formula_weight         1431.52
_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'

_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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.382
_cell_length_b                   22.3816(10)
_cell_length_c                   22.3922(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11217.3(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.4348
_cell_measurement_theta_min      2.2279
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.819
_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            paleyellow
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             5184
_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  0.0679
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            147369
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.366
_diffrn_reflns_theta_min         2.034
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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                9385
_reflns_number_total             10259
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.585
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.287
_refine_ls_extinction_coef       0.00097(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         10259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      1.134
_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)+(0.1149P)²+25.2012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.1792
_refine_special_details          
;
 Refined as a 3-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.337(2)
 0.3218(14) 0.3409(15)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_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 0.41141(7) 0.31643(7) 0.41067(6) 0.0670(4) Uani 1 1 d . . . . .
In3 In 0.41854(6) 0.59124(6) 0.20607(7) 0.0641(3) Uani 1 1 d . . . . .
In5 In 0.16987(5) 0.40636(6) 0.56084(6) 0.0578(3) Uani 1 1 d . . . . .
In6 In 0.54457(7) 0.20384(7) 0.41453(7) 0.0694(4) Uani 1 1 d . . . . .
In8 In 0.27993(6) 0.42142(6) 0.42550(6) 0.0637(3) Uani 1 1 d . . . . .
In11 In 0.40550(6) 0.45745(6) 0.31765(6) 0.0581(3) Uani 1 1 d . . . . .
S10 S 0.2635(7) 0.2916(7) 0.1941(4) 0.200(7) Uani 1 1 d . . . . .
In13 In 0.68724(7) 0.21785(8) 0.32360(7) 0.0779(4) Uani 1 1 d . . . . .
S1 S 0.2143(3) 0.4762(2) 0.4920(3) 0.0832(16) Uani 1 1 d . . . . .
S2 S 0.3353(3) 0.5051(2) 0.3835(3) 0.0761(13) Uani 1 1 d . . . . .
In2 In 0.29774(8) 0.32852(7) 0.28736(7) 0.0782(4) Uani 1 1 d . . . . .
S3 S 0.2210(3) 0.3679(3) 0.3515(3) 0.0949(18) Uani 1 1 d . . . . .
S4 S 0.0929(2) 0.3532(2) 0.5080(2) 0.0752(13) Uani 1 1 d . . . . .
S5 S 0.1315(2) 0.4743(2) 0.6356(3) 0.0766(13) Uani 1 1 d . . . . .
S6 S 0.2439(2) 0.3414(3) 0.6044(3) 0.0808(14) Uani 1 1 d . . . . .
S7 S 0.6088(3) 0.2777(2) 0.3709(3) 0.0882(16) Uani 1 1 d . . . . .
S8 S 0.3500(3) 0.6575(3) 0.2572(3) 0.0917(17) Uani 1 1 d . . . . .
S9 S 0.4720(2) 0.5321(3) 0.2807(3) 0.0812(15) Uani 1 1 d . . . . .
S15 S 0.3566(3) 0.4052(3) 0.2390(2) 0.0793(14) Uani 1 1 d . . . . .
S16 S 0.4984(2) 0.1428(3) 0.3399(3) 0.0796(14) Uani 1 1 d . . . . .
S17 S 0.4753(2) 0.3932(2) 0.3692(2) 0.0708(11) Uani 1 1 d . . . . .
S19 S 0.3440(2) 0.3569(3) 0.4841(2) 0.0757(14) Uani 1 1 d . . . . .
S22 S 0.4708(3) 0.2540(3) 0.4754(3) 0.101(2) Uani 1 1 d . . . . .
S24 S 0.3596(4) 0.2565(3) 0.3366(3) 0.100(2) 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
In1 S17 2.421(5) . ?
In1 S19 2.408(4) . ?
In1 S22 2.413(6) . ?
In1 S24 2.427(7) . ?
In3 S5 2.428(5) 2_564 ?
In3 S8 2.421(6) . ?
In3 S9 2.445(6) . ?
In3 S16 2.419(5) 4_655 ?
In5 S1 2.410(5) . ?
In5 S4 2.405(5) . ?
In5 S5 2.421(5) . ?
In5 S6 2.410(5) . ?
In6 S4 2.411(5) 3_556 ?
In6 S7 2.399(6) . ?
In6 S16 2.393(6) . ?
In6 S22 2.418(5) . ?
In8 S1 2.424(5) . ?
In8 S2 2.436(5) . ?
In8 S3 2.433(6) . ?
In8 S19 2.421(5) . ?
In11 S2 2.403(5) . ?
In11 S9 2.387(5) . ?
In11 S15 2.380(5) . ?
In11 S17 2.416(5) . ?
S10 In13 2.408(7) 6_556 ?
S10 In2 2.373(7) . ?
In13 S6 2.443(6) 3_556 ?
In13 S7 2.449(7) . ?
In13 S8 2.406(7) 4_645 ?
In2 S3 2.406(8) . ?
In2 S15 2.420(5) . ?
In2 S24 2.394(9) . ?

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
S17 In1 S24 114.3(2) . . ?
S19 In1 S17 111.4(2) . . ?
S19 In1 S22 98.78(17) . . ?
S19 In1 S24 112.0(2) . . ?
S22 In1 S17 108.4(2) . . ?
S22 In1 S24 110.7(3) . . ?
S5 In3 S9 110.03(19) 2_564 . ?
S8 In3 S5 112.7(2) . 2_564 ?
S8 In3 S9 108.6(2) . . ?
S16 In3 S5 111.5(2) 4_655 2_564 ?
S16 In3 S8 113.3(2) 4_655 . ?
S16 In3 S9 99.94(18) 4_655 . ?
S1 In5 S5 100.48(19) . . ?
S1 In5 S6 111.48(19) . . ?
S4 In5 S1 107.5(2) . . ?
S4 In5 S5 113.4(2) . . ?
S4 In5 S6 113.2(2) . . ?
S6 In5 S5 110.1(2) . . ?
S4 In6 S22 98.42(18) 3_556 . ?
S7 In6 S4 112.9(2) . 3_556 ?
S7 In6 S22 108.6(3) . . ?
S16 In6 S4 113.2(2) . 3_556 ?
S16 In6 S7 111.6(2) . . ?
S16 In6 S22 111.3(2) . . ?
S1 In8 S2 99.04(19) . . ?
S1 In8 S3 109.8(3) . . ?
S3 In8 S2 113.1(2) . . ?
S19 In8 S1 109.13(18) . . ?
S19 In8 S2 111.5(2) . . ?
S19 In8 S3 113.3(2) . . ?
S2 In11 S17 113.2(2) . . ?
S9 In11 S2 108.0(2) . . ?
S9 In11 S17 100.30(18) . . ?
S15 In11 S2 111.8(2) . . ?
S15 In11 S9 111.96(19) . . ?
S15 In11 S17 111.0(2) . . ?
In2 S10 In13 127.7(4) . 6_556 ?
S10 In13 S6 96.5(4) 6_656 3_556 ?
S10 In13 S7 101.8(5) 6_656 . ?
S6 In13 S7 112.6(2) 3_556 . ?
S8 In13 S10 120.5(3) 4_645 6_656 ?
S8 In13 S6 111.8(3) 4_645 3_556 ?
S8 In13 S7 112.5(2) 4_645 . ?
In5 S1 In8 108.39(19) . . ?
In11 S2 In8 103.18(19) . . ?
S10 In2 S3 115.0(4) . . ?
S10 In2 S15 91.6(3) . . ?
S10 In2 S24 111.0(5) . . ?
S3 In2 S15 113.3(2) . . ?
S24 In2 S3 112.6(2) . . ?
S24 In2 S15 111.6(2) . . ?
In2 S3 In8 101.5(2) . . ?
In5 S4 In6 103.26(18) . 3_456 ?
In5 S5 In3 103.5(2) . 2_565 ?
In5 S6 In13 103.75(19) . 3_456 ?
In6 S7 In13 103.2(2) . . ?
In13 S8 In3 102.0(2) 4_655 . ?
In11 S9 In3 108.08(18) . . ?
In11 S15 In2 105.51(19) . . ?
In6 S16 In3 103.72(19) . 4_645 ?
In11 S17 In1 102.93(19) . . ?
In1 S19 In8 103.05(17) . . ?
In1 S22 In6 107.8(2) . . ?
In2 S24 In1 102.7(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.337(2)
2 0.3218(14)
3 0.3409(15)

