# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

data_IOS-5
_audit_creation_date               2019-03-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'In140 O32 S200'
_chemical_formula_sum              'In140 O32 S200'
_chemical_formula_weight           22998.80
_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'
 'O' 'O' 0.0106 0.0060 '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        'tetragonal'
_space_group_IT_number             142
_space_group_name_H-M_alt          'I 41/a c d'
_space_group_name_Hall             '-I 4bd 2c'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-y+1/4, x+3/4, z+1/4'
 'y+1/4, -x+1/4, z+3/4'
 '-x+1/2, y, -z'
 'x, -y, -z+1/2'
 'y+1/4, x+3/4, -z+3/4'
 '-y+1/4, -x+1/4, -z+1/4'
 'x+1/2, y+1/2, z+1/2'
 '-x+1, -y+1/2, z+1'
 '-y+3/4, x+5/4, z+3/4'
 'y+3/4, -x+3/4, z+5/4'
 '-x+1, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z+1'
 'y+3/4, x+5/4, -z+5/4'
 '-y+3/4, -x+3/4, -z+3/4'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'y-1/4, -x-3/4, -z-1/4'
 '-y-1/4, x-1/4, -z-3/4'
 'x-1/2, -y, z'
 '-x, y, z-1/2'
 '-y-1/4, -x-3/4, z-3/4'
 'y-1/4, x-1/4, z-1/4'
 '-x+1/2, -y+1/2, -z+1/2'
 'x, y+1/2, -z'
 'y+1/4, -x-1/4, -z+1/4'
 '-y+1/4, x+1/4, -z-1/4'
 'x, -y+1/2, z+1/2'
 '-x+1/2, y+1/2, z'
 '-y+1/4, -x-1/4, z-1/4'
 'y+1/4, x+1/4, z+1/4'

_cell_length_a                     29.475(3)
_cell_length_b                     29.475(3)
_cell_length_c                     54.450(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       47306(11)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      5860
_cell_measurement_temperature      296(2)
_cell_measurement_theta_max        19.71
_cell_measurement_theta_min        2.43
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      3.787
_exptl_absorpt_correction_T_max    ?
_exptl_absorpt_correction_T_min    ?
_exptl_absorpt_correction_type     'none'
_exptl_absorpt_process_details     ?
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              yellow
_exptl_crystal_density_diffrn      1.615
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         octahedron
_exptl_crystal_F_000               20632
_exptl_crystal_size_max            0.3
_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    0.2111
_diffrn_reflns_av_unetI/netI       0.2260
_diffrn_reflns_Laue_measured_fraction_full  0.873
_diffrn_reflns_Laue_measured_fraction_max  0.873
_diffrn_reflns_limit_h_max         22
_diffrn_reflns_limit_h_min         -33
_diffrn_reflns_limit_k_max         24
_diffrn_reflns_limit_k_min         -23
_diffrn_reflns_limit_l_max         55
_diffrn_reflns_limit_l_min         -55
_diffrn_reflns_number              93308
_diffrn_reflns_point_group_measured_fraction_full  0.873
_diffrn_reflns_point_group_measured_fraction_max  0.873
_diffrn_reflns_theta_full          24.648
_diffrn_reflns_theta_max           24.648
_diffrn_reflns_theta_min           2.310
_diffrn_ambient_temperature        296.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.873
_diffrn_measured_fraction_theta_max  0.873
_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                     ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  3201
_reflns_number_total               8752
_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         'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection         ?
_computing_data_reduction         'SAINT v8.37A (Bruker, 2015)'
_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           1.554
_refine_diff_density_min           -1.624
_refine_diff_density_rms           0.223
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     0.973
_refine_ls_hydrogen_treatment      undef
_refine_ls_matrix_type             full
_refine_ls_number_parameters       211
_refine_ls_number_reflns           8752
_refine_ls_number_restraints       6
_refine_ls_R_factor_all            0.1754
_refine_ls_R_factor_gt             0.0799
_refine_ls_restrained_S_all        0.973
_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)+(0.1244P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2112
_refine_ls_wR_factor_ref           0.2654
_refine_special_details            ?
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O00O) \\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
 In01 In 0.500000 0.750000 0.375000 0.0404(8) Uani 1 4 d S T P . .
 In02 In 0.57789(5) 0.84430(5) 0.37563(3) 0.0486(5) Uani 1 1 d . . . . .
 In03 In 0.49291(6) 0.83630(6) 0.42175(3) 0.0477(5) Uani 1 1 d . . . . .
 In04 In 0.49056(5) 0.83602(6) 0.32796(3) 0.0488(5) Uani 1 1 d . . . . .
 In05 In 0.57464(6) 0.94559(6) 0.32464(3) 0.0579(6) Uani 1 1 d . . . . .
 In06 In 0.58433(6) 0.85015(6) 0.27284(3) 0.0634(6) Uani 1 1 d . . . . .
 In07 In 0.48134(6) 0.94452(6) 0.37433(3) 0.0639(6) Uani 1 1 d . . . . .
 In08 In 0.67896(6) 0.85901(6) 0.32536(3) 0.0617(6) Uani 1 1 d . . . . .
 In09 In 0.500000 0.750000 0.26879(4) 0.0631(8) Uani 1 2 d S T P . .
 In0A In 0.66765(6) 0.95149(6) 0.27422(3) 0.0689(7) Uani 1 1 d . . . . .
 S00B S 0.43891(19) 0.88953(19) 0.34845(10) 0.0472(17) Uani 1 1 d . . . . .
 S00C S 0.53377(18) 0.89897(19) 0.40053(10) 0.0444(16) Uani 1 1 d . . . . .
 S00D S 0.63521(19) 0.80531(19) 0.29947(10) 0.0449(17) Uani 1 1 d . . . . .
 S00E S 0.4471(2) 0.7930(2) 0.29591(9) 0.0494(17) Uani 1 1 d . . . . .
 S00F S 0.62516(19) 0.9014(2) 0.35227(10) 0.0499(17) Uani 1 1 d . . . . .
 S00G S 0.52973(19) 0.8922(2) 0.29927(10) 0.0482(17) Uani 1 1 d . . . . .
 S00H S 0.7161(3) 1.000000 0.250000 0.065(3) Uani 1 2 d S T P . .
 S00I S 0.6274(2) 0.8995(2) 0.24684(12) 0.079(2) Uani 1 1 d . . . . .
 S00J S 0.5249(2) 0.9935(2) 0.34817(10) 0.0563(19) Uani 1 1 d . . . . .
 S00K S 0.7228(2) 0.9103(2) 0.30033(12) 0.075(2) Uani 1 1 d . . . . .
 S00L S 0.4303(2) 0.9849(2) 0.39979(12) 0.072(2) Uani 1 1 d . . . . .
 S00M S 0.5439(2) 0.8015(2) 0.24465(9) 0.067(2) Uani 1 1 d . . . . .
 S00N S 0.6167(2) 0.9967(2) 0.29939(11) 0.070(2) Uani 1 1 d . . . . .
 O00O O 0.5463(4) 0.8079(4) 0.3461(2) 0.032(3) Uani 1 1 d . U . . .
 O00P O 0.5375(4) 0.7934(4) 0.3972(2) 0.048(4) 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
 In01 O00P 2.076(13) 28_656 ?
 In01 O00P 2.076(13) 19_576 ?
 In01 O00P 2.076(13) 10_564 ?
 In01 O00P 2.076(13) . ?
 In02 S00B 2.500(6) 19_576 ?
 In02 S00C 2.475(6) . ?
 In02 S00F 2.529(6) . ?
 In02 O00O 2.145(11) . ?
 In02 O00P 2.246(11) . ?
 In03 S00C 2.490(6) . ?
 In03 S00D 2.560(6) 28_656 ?
 In03 S00E 2.500(6) 19_576 ?
 In03 O00O 2.140(11) 28_656 ?
 In03 O00P 2.262(13) . ?
 In04 S00B 2.460(6) . ?
 In04 S00E 2.508(6) . ?
 In04 S00G 2.552(6) . ?
 In04 O00O 2.088(11) . ?
 In04 O00P 2.211(13) 28_656 ?
 In05 S00F 2.485(6) . ?
 In05 S00G 2.478(6) . ?
 In05 S00J 2.406(6) . ?
 In05 S00N 2.388(6) . ?
 In06 S00D 2.470(6) . ?
 In06 S00G 2.489(6) . ?
 In06 S00I 2.395(6) . ?
 In06 S00M 2.415(6) . ?
 In07 S00B 2.485(6) . ?
 In07 S00C 2.495(6) . ?
 In07 S00J 2.399(6) . ?
 In07 S00L 2.367(6) . ?
 In08 S00D 2.481(6) . ?
 In08 S00F 2.495(6) . ?
 In08 S00K 2.412(7) . ?
 In08 S00L 2.427(6) 19_576 ?
 In09 S00E 2.494(6) . ?
 In09 S00E 2.494(6) 10_564 ?
 In09 S00M 2.389(6) 10_564 ?
 In09 S00M 2.389(6) . ?
 In0A S00H 2.412(5) . ?
 In0A S00I 2.445(7) . ?
 In0A S00K 2.478(6) . ?
 In0A S00N 2.432(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
 O00P In01 O00P 109.7(3) 28_656 10_564 ?
 O00P In01 O00P 109.7(3) 19_576 . ?
 O00P In01 O00P 109.7(3) 28_656 . ?
 O00P In01 O00P 109.0(6) 28_656 19_576 ?
 O00P In01 O00P 109.7(3) 10_564 19_576 ?
 O00P In01 O00P 109.0(6) 10_564 . ?
 S00B In02 S00F 98.30(19) 19_576 . ?
 S00C In02 S00B 109.13(19) . 19_576 ?
 S00C In02 S00F 97.55(19) . . ?
 O00O In02 S00B 122.9(3) . 19_576 ?
 O00O In02 S00C 120.5(3) . . ?
 O00O In02 S00F 101.2(4) . . ?
 O00O In02 O00P 80.1(5) . . ?
 O00P In02 S00B 80.2(4) . 19_576 ?
 O00P In02 S00C 82.6(4) . . ?
 O00P In02 S00F 178.4(4) . . ?
 S00C In03 S00D 97.75(19) . 28_656 ?
 S00C In03 S00E 109.47(19) . 19_576 ?
 S00E In03 S00D 96.83(19) 19_576 28_656 ?
 O00O In03 S00C 122.4(3) 28_656 . ?
 O00O In03 S00D 101.5(4) 28_656 28_656 ?
 O00O In03 S00E 121.1(3) 28_656 19_576 ?
 O00O In03 O00P 80.2(5) 28_656 . ?
 O00P In03 S00C 81.9(3) . . ?
 O00P In03 S00D 178.1(4) . 28_656 ?
 O00P In03 S00E 81.6(4) . 19_576 ?
 S00B In04 S00E 108.88(19) . . ?
 S00B In04 S00G 98.16(19) . . ?
 S00E In04 S00G 97.62(19) . . ?
 O00O In04 S00B 121.8(3) . . ?
 O00O In04 S00E 122.0(3) . . ?
 O00O In04 S00G 101.0(4) . . ?
 O00O In04 O00P 79.0(5) . 28_656 ?
 O00P In04 S00B 81.8(3) 28_656 . ?
 O00P In04 S00E 82.4(3) 28_656 . ?
 O00P In04 S00G 179.9(4) 28_656 . ?
 S00G In05 S00F 108.9(2) . . ?
 S00J In05 S00F 110.5(2) . . ?
 S00J In05 S00G 110.1(2) . . ?
 S00N In05 S00F 111.6(2) . . ?
 S00N In05 S00G 111.0(2) . . ?
 S00N In05 S00J 104.7(2) . . ?
 S00D In06 S00G 108.62(19) . . ?
 S00I In06 S00D 110.5(2) . . ?
 S00I In06 S00G 112.5(2) . . ?
 S00I In06 S00M 104.3(2) . . ?
 S00M In06 S00D 110.8(2) . . ?
 S00M In06 S00G 110.1(2) . . ?
 S00B In07 S00C 106.6(2) . . ?
 S00J In07 S00B 109.0(2) . . ?
 S00J In07 S00C 109.4(2) . . ?
 S00L In07 S00B 109.9(2) . . ?
 S00L In07 S00C 109.2(2) . . ?
 S00L In07 S00J 112.7(2) . . ?
 S00D In08 S00F 108.8(2) . . ?
 S00K In08 S00D 111.0(2) . . ?
 S00K In08 S00F 111.0(2) . . ?
 S00K In08 S00L 104.5(2) . 19_576 ?
 S00L In08 S00D 111.4(2) 19_576 . ?
 S00L In08 S00F 110.1(2) 19_576 . ?
 S00E In09 S00E 107.4(3) . 10_564 ?
 S00M In09 S00E 110.0(2) . . ?
 S00M In09 S00E 108.1(2) 10_564 . ?
 S00M In09 S00E 110.0(2) 10_564 10_564 ?
 S00M In09 S00E 108.1(2) . 10_564 ?
 S00M In09 S00M 113.2(3) 10_564 . ?
 S00H In0A S00I 108.97(17) . . ?
 S00H In0A S00K 102.4(2) . . ?
 S00H In0A S00N 110.38(18) . . ?
 S00I In0A S00K 111.2(2) . . ?
 S00N In0A S00I 112.8(3) . . ?
 S00N In0A S00K 110.5(2) . . ?
 In04 S00B In02 91.9(2) . 28_656 ?
 In04 S00B In07 111.3(2) . . ?
 In07 S00B In02 110.6(2) . 28_656 ?
 In02 S00C In03 91.5(2) . . ?
 In02 S00C In07 111.3(2) . . ?
 In03 S00C In07 111.4(2) . . ?
 In06 S00D In03 108.3(2) . 19_576 ?
 In06 S00D In08 107.9(2) . . ?
 In08 S00D In03 107.4(2) . 19_576 ?
 In03 S00E In04 90.56(18) 28_656 . ?
 In09 S00E In03 111.3(2) . 28_656 ?
 In09 S00E In04 110.5(2) . . ?
 In05 S00F In02 108.9(2) . . ?
 In05 S00F In08 106.7(2) . . ?
 In08 S00F In02 108.2(2) . . ?
 In05 S00G In04 108.2(2) . . ?
 In05 S00G In06 107.0(2) . . ?
 In06 S00G In04 108.9(2) . . ?
 In0A S00H In0A 107.5(3) . 6_575 ?
 In06 S00I In0A 106.1(2) . . ?
 In07 S00J In05 106.8(2) . . ?
 In08 S00K In0A 106.2(3) . . ?
 In07 S00L In08 106.8(2) . 28_656 ?
 In09 S00M In06 107.2(2) . . ?
 In05 S00N In0A 107.4(3) . . ?
 In03 O00O In02 116.8(5) 19_576 . ?
 In04 O00O In02 119.9(5) . . ?
 In04 O00O In03 119.7(5) . 19_576 ?
 In01 O00P In02 113.0(5) . . ?
 In01 O00P In03 112.3(6) . . ?
 In01 O00P In04 114.9(6) . 19_576 ?
 In02 O00P In03 104.1(5) . . ?
 In04 O00P In02 106.2(5) 19_576 . ?
 In04 O00P In03 105.4(5) 19_576 . ?

_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 -0.689 -0.202 -0.952 30779.0 6646.8 ?

_olex2_submission_special_instructions  'No special instructions were received'
