# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_T3-T5InOS
_database_code_depnum_ccdc_archive 'CCDC 1855637'
loop_
_audit_author_name
_audit_author_address
'Jiaxu Zhang'
;Soochow University
China
;
_audit_update_record             
;
2018-07-13 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'In45 O8 S68'
_chemical_formula_sum            'In45 O8 S68'
_chemical_formula_weight         7474.98

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'
In In -0.7276 1.3100 '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'
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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-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'

_cell_length_a                   25.7476(19)
_cell_length_b                   25.7476(19)
_cell_length_c                   42.271(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     28023(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5221
_cell_measurement_theta_min      2.2842
_cell_measurement_theta_max      17.1979

_exptl_crystal_description       octahedron
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_F_000             13428.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    4.136
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.385
_exptl_absorpt_correction_T_max  0.538
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34819
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.228
_diffrn_reflns_theta_max         17.236
_diffrn_reflns_theta_full        17.236
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4264
_reflns_number_gt                3285
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0745P)²+966.2080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4264
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1346
_refine_ls_wR_factor_gt          0.1223
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_restrained_S_all      0.934
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.5000 0.2500 0.3750 0.0372(8) Uani 1 4 d S T P . .
In02 In 0.55804(5) 0.37675(5) 0.37598(3) 0.0452(5) Uani 1 1 d . . . . .
In03 In 0.59266(5) 0.28289(5) 0.31489(3) 0.0462(5) Uani 1 1 d . . . . .
In04 In 0.46427(5) 0.34196(5) 0.31503(3) 0.0467(5) Uani 1 1 d . . . . .
In05 In 0.57829(6) 0.03947(5) 0.37516(4) 0.0574(5) Uani 1 1 d . . . . .
In06 In 0.33476(6) 0.07608(6) 0.31058(4) 0.0632(5) Uani 1 1 d . . . . .
In07 In 0.47603(6) 0.01115(6) 0.31091(4) 0.0631(5) Uani 1 1 d . . . . .
In08 In 0.5000 0.2500 0.23807(5) 0.0631(7) Uani 1 2 d S T P . .
In09 In 0.43784(6) 0.11360(6) 0.24360(4) 0.0669(6) Uani 1 1 d . . . . .
In0A In 0.38892(6) -0.24707(6) 0.12456(4) 0.0742(6) Uani 1 1 d . . . . .
In0B In 0.5000 -0.2500 0.19283(5) 0.0784(8) Uani 1 2 d S T P . .
In0C In 0.37633(7) -0.02217(7) 0.24622(4) 0.0884(7) Uani 1 1 d . . . . .
In0D In 0.39622(7) -0.14155(7) 0.18949(5) 0.0978(7) Uani 1 1 d . . . . .
S00E S 0.49352(19) 0.42542(19) 0.40885(12) 0.0499(15) Uani 1 1 d . . . . .
S00F S 0.39029(19) 0.38699(19) 0.34147(12) 0.0509(15) Uani 1 1 d . . . . .
S00G S 0.57082(19) 0.2173(2) 0.27346(12) 0.0526(15) Uani 1 1 d . . . . .
S00H S 0.5111(2) 0.0841(2) 0.27820(12) 0.0565(16) Uani 1 1 d . . . . .
S00I S 0.4064(2) 0.04559(19) 0.34622(13) 0.0591(16) Uani 1 1 d . . . . .
S00J S 0.3677(2) 0.1505(2) 0.27804(12) 0.0589(16) Uani 1 1 d . . . . .
S00K S 0.6474(2) 0.0104(2) 0.40846(15) 0.0744(19) Uani 1 1 d . . . . .
S00L S 0.5451(2) -0.0277(2) 0.34189(15) 0.0769(19) Uani 1 1 d . . . . .
S00M S 0.4419(2) -0.3047(2) 0.15952(14) 0.0760(18) Uani 1 1 d . . . . .
S00N S 0.4677(2) 0.1791(2) 0.20641(13) 0.079(2) Uani 1 1 d . . . . .
S00O S 0.4445(2) -0.0587(2) 0.27857(16) 0.085(2) Uani 1 1 d . . . . .
S00P S 0.4464(3) -0.1943(3) 0.22520(16) 0.105(2) Uani 1 1 d . . . . .
S00Q S 0.3032(2) 0.0071(3) 0.27769(16) 0.096(2) Uani 1 1 d . . . . .
S00R S 0.4081(3) 0.0436(3) 0.21090(15) 0.098(2) Uani 1 1 d . . . . .
S00S S 0.4515(3) -0.0844(3) 0.15928(18) 0.102(2) Uani 1 1 d . . . . .
S00T S 0.3369(2) -0.1911(3) 0.15714(18) 0.102(2) Uani 1 1 d . . . . .
S00U S 0.3341(3) -0.0915(3) 0.21749(18) 0.109(3) Uani 1 1 d . . . . .
O00V O 0.5278(4) 0.3100(4) 0.4031(3) 0.037(3) Uani 1 1 d . . . . .
O00W O 0.5368(4) 0.3306(4) 0.3368(3) 0.044(3) 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 O00V 2.077(10) 16_656 ?
In01 O00V 2.077(10) 6_554 ?
In01 O00V 2.077(10) 11_666 ?
In01 O00V 2.077(10) . ?
In02 O00W 2.111(11) . ?
In02 O00V 2.209(10) . ?
In02 S00F 2.493(5) 11_666 ?
In02 S00E 2.502(5) . ?
In02 S00I 2.533(5) 6_554 ?
In03 O00W 2.106(11) . ?
In03 O00V 2.231(10) 11_666 ?
In03 S00E 2.497(5) 11_666 ?
In03 S00G 2.497(5) . ?
In03 S00J 2.531(5) 6_554 ?
In04 O00W 2.102(11) . ?
In04 O00V 2.220(10) 16_656 ?
In04 S00F 2.494(5) . ?
In04 S00G 2.496(5) 6_554 ?
In04 S00H 2.539(5) 6_554 ?
In05 S00L 2.388(6) . ?
In05 S00K 2.390(5) . ?
In05 S00E 2.503(5) 6_554 ?
In05 S00F 2.504(5) 6_554 ?
In06 S00Q 2.398(6) . ?
In06 S00K 2.417(6) 11_666 ?
In06 S00J 2.508(6) . ?
In06 S00I 2.508(5) . ?
In07 S00O 2.400(6) . ?
In07 S00L 2.424(6) . ?
In07 S00I 2.495(6) . ?
In07 S00H 2.502(6) . ?
In08 S00N 2.411(6) . ?
In08 S00N 2.411(6) 6_554 ?
In08 S00G 2.504(5) . ?
In08 S00G 2.504(5) 6_554 ?
In09 S00R 2.398(6) . ?
In09 S00N 2.430(6) . ?
In09 S00H 2.505(5) . ?
In09 S00J 2.507(5) . ?
In0A S00S 2.402(7) 12_656 ?
In0A S00T 2.401(7) . ?
In0A S00M 2.490(6) 15_655 ?
In0A S00M 2.499(6) . ?
In0B S00P 2.415(7) 6_544 ?
In0B S00P 2.415(7) . ?
In0B S00M 2.491(6) . ?
In0B S00M 2.491(6) 6_544 ?
In0C S00R 2.401(8) . ?
In0C S00O 2.415(7) . ?
In0C S00U 2.416(7) . ?
In0C S00Q 2.425(7) . ?
In0D S00U 2.370(7) . ?
In0D S00P 2.407(8) . ?
In0D S00T 2.414(7) . ?
In0D S00S 2.414(7) . ?
S00E In03 2.497(5) 16_656 ?
S00E In05 2.503(5) 6_554 ?
S00F In02 2.493(5) 16_656 ?
S00F In05 2.504(5) 6_554 ?
S00G In04 2.496(5) 6_554 ?
S00H In04 2.538(5) 6_554 ?
S00I In02 2.534(5) 6_554 ?
S00J In03 2.531(5) 6_554 ?
S00K In06 2.417(6) 16_656 ?
S00M In0A 2.490(6) 12_656 ?
S00S In0A 2.402(7) 15_655 ?
O00V In04 2.220(10) 11_666 ?
O00V In03 2.231(10) 16_656 ?

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
O00V In01 O00V 109.1(3) 16_656 6_554 ?
O00V In01 O00V 110.1(6) 16_656 11_666 ?
O00V In01 O00V 109.1(3) 6_554 11_666 ?
O00V In01 O00V 109.2(3) 16_656 . ?
O00V In01 O00V 110.1(6) 6_554 . ?
O00V In01 O00V 109.1(3) 11_666 . ?
O00W In02 O00V 83.0(4) . . ?
O00W In02 S00F 123.1(3) . 11_666 ?
O00V In02 S00F 82.1(3) . 11_666 ?
O00W In02 S00E 123.1(3) . . ?
O00V In02 S00E 82.4(3) . . ?
S00F In02 S00E 108.84(17) 11_666 . ?
O00W In02 S00I 98.5(3) . 6_554 ?
O00V In02 S00I 178.4(3) . 6_554 ?
S00F In02 S00I 96.82(17) 11_666 6_554 ?
S00E In02 S00I 96.90(17) . 6_554 ?
O00W In03 O00V 83.4(4) . 11_666 ?
O00W In03 S00E 123.1(3) . 11_666 ?
O00V In03 S00E 82.0(3) 11_666 11_666 ?
O00W In03 S00G 123.3(3) . . ?
O00V In03 S00G 82.3(3) 11_666 . ?
S00E In03 S00G 108.65(17) 11_666 . ?
O00W In03 S00J 98.7(3) . 6_554 ?
O00V In03 S00J 177.9(3) 11_666 6_554 ?
S00E In03 S00J 96.55(17) 11_666 6_554 ?
S00G In03 S00J 96.73(18) . 6_554 ?
O00W In04 O00V 83.2(4) . 16_656 ?
O00W In04 S00F 123.2(3) . . ?
O00V In04 S00F 81.9(3) 16_656 . ?
O00W In04 S00G 123.0(3) . 6_554 ?
O00V In04 S00G 82.5(3) 16_656 6_554 ?
S00F In04 S00G 108.85(17) . 6_554 ?
O00W In04 S00H 98.7(3) . 6_554 ?
O00V In04 S00H 178.1(3) 16_656 6_554 ?
S00F In04 S00H 96.71(17) . 6_554 ?
S00G In04 S00H 96.71(18) 6_554 6_554 ?
S00L In05 S00K 112.8(2) . . ?
S00L In05 S00E 109.40(19) . 6_554 ?
S00K In05 S00E 109.2(2) . 6_554 ?
S00L In05 S00F 109.2(2) . 6_554 ?
S00K In05 S00F 109.34(19) . 6_554 ?
S00E In05 S00F 106.82(17) 6_554 6_554 ?
S00Q In06 S00K 104.8(2) . 11_666 ?
S00Q In06 S00J 111.3(2) . . ?
S00K In06 S00J 110.4(2) 11_666 . ?
S00Q In06 S00I 111.4(2) . . ?
S00K In06 S00I 110.2(2) 11_666 . ?
S00J In06 S00I 108.64(18) . . ?
S00O In07 S00L 104.3(2) . . ?
S00O In07 S00I 111.3(2) . . ?
S00L In07 S00I 110.5(2) . . ?
S00O In07 S00H 111.7(2) . . ?
S00L In07 S00H 110.1(2) . . ?
S00I In07 S00H 108.84(17) . . ?
S00N In08 S00N 112.6(3) . 6_554 ?
S00N In08 S00G 109.15(18) . . ?
S00N In08 S00G 109.57(19) 6_554 . ?
S00N In08 S00G 109.58(19) . 6_554 ?
S00N In08 S00G 109.16(18) 6_554 6_554 ?
S00G In08 S00G 106.6(2) . 6_554 ?
S00R In09 S00N 104.5(2) . . ?
S00R In09 S00H 110.5(2) . . ?
S00N In09 S00H 110.4(2) . . ?
S00R In09 S00J 113.0(2) . . ?
S00N In09 S00J 109.9(2) . . ?
S00H In09 S00J 108.56(17) . . ?
S00S In0A S00T 110.3(2) 12_656 . ?
S00S In0A S00M 108.1(2) 12_656 15_655 ?
S00T In0A S00M 108.3(2) . 15_655 ?
S00S In0A S00M 110.1(2) 12_656 . ?
S00T In0A S00M 108.8(2) . . ?
S00M In0A S00M 111.2(3) 15_655 . ?
S00P In0B S00P 111.0(4) 6_544 . ?
S00P In0B S00M 109.1(2) 6_544 . ?
S00P In0B S00M 108.2(2) . . ?
S00P In0B S00M 108.2(2) 6_544 6_544 ?
S00P In0B S00M 109.1(2) . 6_544 ?
S00M In0B S00M 111.1(3) . 6_544 ?
S00R In0C S00O 112.3(2) . . ?
S00R In0C S00U 111.2(3) . . ?
S00O In0C S00U 108.9(2) . . ?
S00R In0C S00Q 112.8(2) . . ?
S00O In0C S00Q 112.0(2) . . ?
S00U In0C S00Q 99.0(2) . . ?
S00U In0D S00P 110.8(3) . . ?
S00U In0D S00T 98.3(2) . . ?
S00P In0D S00T 113.3(3) . . ?
S00U In0D S00S 109.3(3) . . ?
S00P In0D S00S 111.1(3) . . ?
S00T In0D S00S 113.3(3) . . ?
In03 S00E In05 111.10(19) 16_656 6_554 ?
In03 S00E In02 90.02(16) 16_656 . ?
In05 S00E In02 110.82(19) 6_554 . ?
In04 S00F In02 90.15(16) . 16_656 ?
In04 S00F In05 111.07(19) . 6_554 ?
In02 S00F In05 111.1(2) 16_656 6_554 ?
In04 S00G In03 90.07(17) 6_554 . ?
In04 S00G In08 111.25(19) 6_554 . ?
In03 S00G In08 110.83(19) . . ?
In07 S00H In09 106.1(2) . . ?
In07 S00H In04 108.31(19) . 6_554 ?
In09 S00H In04 108.60(19) . 6_554 ?
In07 S00I In06 106.3(2) . . ?
In07 S00I In02 108.6(2) . 6_554 ?
In06 S00I In02 108.46(19) . 6_554 ?
In06 S00J In09 105.8(2) . . ?
In06 S00J In03 108.45(19) . 6_554 ?
In09 S00J In03 108.9(2) . 6_554 ?
In05 S00K In06 106.3(2) . 16_656 ?
In05 S00L In07 106.4(2) . . ?
In0B S00M In0A 108.3(2) . 12_656 ?
In0B S00M In0A 109.0(2) . . ?
In0A S00M In0A 108.4(2) 12_656 . ?
In08 S00N In09 106.0(2) . . ?
In07 S00O In0C 106.1(2) . . ?
In0D S00P In0B 106.6(3) . . ?
In06 S00Q In0C 106.6(2) . . ?
In09 S00R In0C 106.3(3) . . ?
In0A S00S In0D 106.5(2) 15_655 . ?
In0A S00T In0D 106.8(3) . . ?
In0D S00U In0C 110.5(3) . . ?
In01 O00V In02 113.7(5) . . ?
In01 O00V In04 113.2(4) . 11_666 ?
In02 O00V In04 105.8(4) . 11_666 ?
In01 O00V In03 112.7(4) . 16_656 ?
In02 O00V In03 105.6(4) . 16_656 ?
In04 O00V In03 105.1(4) 11_666 16_656 ?
In04 O00W In02 119.7(5) . . ?
In04 O00W In03 119.7(5) . . ?
In02 O00W In03 119.7(5) . . ?

_refine_diff_density_max         0.555
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.130



####################################################################### 
# 
# 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_IOS-5
_database_code_depnum_ccdc_archive 'CCDC 1888491'
loop_
_audit_author_name
_audit_author_address
'Jiaxu Zhang'
;Soochow University
China
;
_audit_update_record             
;
2019-01-03 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;
_audit_creation_date             2019-01-03
_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         '0.96(In140 O32 S200)'
_chemical_formula_sum            'In134.62 O30.77 S192.31'
_chemical_formula_weight         22114.23
_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                   29.477(3)
_cell_length_b                   29.477(3)
_cell_length_c                   54.456(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     47317(11)
_cell_formula_units_Z            2.08
_cell_measurement_reflns_used    5785
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.98
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.518
_shelx_estimated_absorpt_T_min   0.396
_exptl_absorpt_coefficient_mu    3.786
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_correction_T_min  0.5302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1120 before and 0.0786 after correction.
The Ratio of minimum to maximum transmission is 0.7125.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'yellowish yellow'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             20632
_exptl_crystal_recrystallization_method ?
_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  0.1237
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            59444
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        17.269
_diffrn_reflns_theta_max         17.269
_diffrn_reflns_theta_min         2.309
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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                2107
_reflns_number_total             3600
_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         0.900
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3600
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.032
_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)+(0.0806P)²+1924.0076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1849
_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
In01 In 0.500000 0.750000 0.375000 0.0453(12) Uani 1 4 d S T P . .
In02 In 0.40576(7) 0.82781(7) 0.37436(4) 0.0531(7) Uani 1 1 d . . . . .
In03 In 0.49285(7) 0.83624(7) 0.42175(4) 0.0513(8) Uani 1 1 d . . . . .
In04 In 0.58586(7) 0.75936(7) 0.42202(4) 0.0527(8) Uani 1 1 d . . . . .
In05 In 0.30447(7) 0.82468(7) 0.42533(4) 0.0639(8) Uani 1 1 d . . . . .
In06 In 0.39098(8) 0.92901(8) 0.42458(4) 0.0666(8) Uani 1 1 d . . . . .
In07 In 0.30547(8) 0.73142(7) 0.37568(4) 0.0693(8) Uani 1 1 d . . . . .
In08 In 0.500000 0.750000 0.48118(5) 0.0681(10) Uani 1 2 d S T P . .
In09 In 0.39992(8) 0.83440(7) 0.47718(4) 0.0688(8) Uani 1 1 d . . . . .
In0A In 0.29854(8) 0.91758(8) 0.47577(4) 0.0757(9) Uani 1 1 d . . . . .
S00B S 0.3506(3) 0.7839(2) 0.34938(13) 0.050(2) Uani 1 1 d . . . . .
S00C S 0.6397(3) 0.8114(2) 0.40154(13) 0.054(2) Uani 1 1 d . . . . .
S00D S 0.3485(3) 0.8754(2) 0.39773(13) 0.056(2) Uani 1 1 d . . . . .
S00E S 0.4572(3) 0.6969(2) 0.45408(12) 0.054(2) Uani 1 1 d . . . . .
S00F S 0.4448(2) 0.8853(2) 0.45058(13) 0.051(2) Uani 1 1 d . . . . .
S00G S 0.3579(3) 0.7796(2) 0.45082(12) 0.054(2) Uani 1 1 d . . . . .
S00H S 0.2561(3) 0.7749(3) 0.40177(13) 0.063(3) Uani 1 1 d . . . . .
S00I S 0.2649(3) 0.6805(3) 0.35024(15) 0.076(3) Uani 1 1 d . . . . .
S00J S 0.250000 0.9660(4) 0.500000 0.070(4) Uani 1 2 d S T P . .
S00K S 0.4484(3) 0.7940(3) 0.50541(12) 0.073(3) Uani 1 1 d . . . . .
S00L S 0.2526(3) 0.8665(3) 0.45059(14) 0.074(3) Uani 1 1 d . . . . .
S00M S 0.3398(3) 0.9726(3) 0.44969(15) 0.078(3) Uani 1 1 d . . . . .
S00N S 0.3504(3) 0.8773(3) 0.50309(14) 0.084(3) Uani 1 1 d . . . . .
O00O O 0.5377(6) 0.7929(6) 0.3967(3) 0.066(6) Uani 1 1 d . . . . .
O00P O 0.4417(5) 0.7968(5) 0.4042(3) 0.044(5) 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 O00O 2.054(17) 28_656 ?
In01 O00O 2.054(17) 10_564 ?
In01 O00O 2.054(17) . ?
In01 O00O 2.054(17) 19_576 ?
In02 S00B 2.484(7) . ?
In02 S00C 2.501(8) 28_656 ?
In02 S00D 2.539(7) . ?
In02 O00O 2.237(16) 28_656 ?
In02 O00P 2.145(15) . ?
In03 S00B 2.499(7) 19_576 ?
In03 S00E 2.493(7) 10_564 ?
In03 S00F 2.562(7) . ?
In03 O00O 2.290(17) . ?
In03 O00P 2.131(15) . ?
In04 S00C 2.474(8) . ?
In04 S00E 2.515(7) 10_564 ?
In04 S00G 2.555(7) 10_564 ?
In04 O00O 2.214(18) . ?
In04 O00P 2.082(15) 10_564 ?
In05 S00D 2.486(7) . ?
In05 S00G 2.484(8) . ?
In05 S00H 2.415(8) . ?
In05 S00L 2.397(7) . ?
In06 S00D 2.490(8) . ?
In06 S00F 2.487(8) . ?
In06 S00I 2.432(8) 19_576 ?
In06 S00M 2.407(8) . ?
In07 S00B 2.493(7) . ?
In07 S00C 2.488(8) 10_564 ?
In07 S00H 2.403(7) . ?
In07 S00I 2.366(8) . ?
In08 S00E 2.494(7) . ?
In08 S00E 2.494(7) 10_564 ?
In08 S00K 2.394(8) 10_564 ?
In08 S00K 2.394(8) . ?
In09 S00F 2.470(7) . ?
In09 S00G 2.491(8) . ?
In09 S00K 2.414(8) . ?
In09 S00N 2.391(8) . ?
In0A S00J 2.414(7) . ?
In0A S00L 2.445(9) . ?
In0A S00M 2.476(8) . ?
In0A S00N 2.442(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
O00O In01 O00O 109.9(9) 28_656 19_576 ?
O00O In01 O00O 109.9(9) 10_564 . ?
O00O In01 O00O 109.2(4) 28_656 . ?
O00O In01 O00O 109.2(4) 28_656 10_564 ?
O00O In01 O00O 109.2(4) 19_576 10_564 ?
O00O In01 O00O 109.2(4) 19_576 . ?
S00B In02 S00C 109.0(2) . 28_656 ?
S00B In02 S00D 97.3(2) . . ?
S00C In02 S00D 97.9(2) 28_656 . ?
O00O In02 S00B 83.5(5) 28_656 . ?
O00O In02 S00C 80.5(5) 28_656 28_656 ?
O00O In02 S00D 178.4(5) 28_656 . ?
O00P In02 S00B 121.0(4) . . ?
O00P In02 S00C 123.2(4) . 28_656 ?
O00P In02 S00D 100.6(5) . . ?
O00P In02 O00O 80.1(6) . 28_656 ?
S00B In03 S00F 97.4(2) 19_576 . ?
S00E In03 S00B 109.3(2) 10_564 19_576 ?
S00E In03 S00F 96.6(2) 10_564 . ?
O00O In03 S00B 82.1(4) . 19_576 ?
O00O In03 S00E 82.1(5) . 10_564 ?
O00O In03 S00F 178.3(5) . . ?
O00P In03 S00B 122.9(4) . 19_576 ?
O00P In03 S00E 121.4(4) . 10_564 ?
O00P In03 S00F 101.0(5) . . ?
O00P In03 O00O 80.6(6) . . ?
S00C In04 S00E 108.6(2) . 10_564 ?
S00C In04 S00G 98.0(3) . 10_564 ?
S00E In04 S00G 97.6(2) 10_564 10_564 ?
O00O In04 S00C 81.6(4) . . ?
O00O In04 S00E 83.1(5) . 10_564 ?
O00O In04 S00G 179.3(5) . 10_564 ?
O00P In04 S00C 122.2(5) 10_564 . ?
O00P In04 S00E 122.3(5) 10_564 10_564 ?
O00P In04 S00G 100.5(5) 10_564 10_564 ?
O00P In04 O00O 79.3(6) 10_564 . ?
S00G In05 S00D 109.2(3) . . ?
S00H In05 S00D 110.6(3) . . ?
S00H In05 S00G 110.2(3) . . ?
S00L In05 S00D 111.7(3) . . ?
S00L In05 S00G 111.0(3) . . ?
S00L In05 S00H 104.0(3) . . ?
S00F In06 S00D 109.1(3) . . ?
S00I In06 S00D 110.2(3) 19_576 . ?
S00I In06 S00F 111.3(3) 19_576 . ?
S00M In06 S00D 110.9(3) . . ?
S00M In06 S00F 110.7(3) . . ?
S00M In06 S00I 104.7(3) . 19_576 ?
S00C In07 S00B 107.0(3) 10_564 . ?
S00H In07 S00B 109.4(3) . . ?
S00H In07 S00C 109.2(3) . 10_564 ?
S00I In07 S00B 109.1(3) . . ?
S00I In07 S00C 109.7(3) . 10_564 ?
S00I In07 S00H 112.2(3) . . ?
S00E In08 S00E 107.4(3) . 10_564 ?
S00K In08 S00E 110.2(3) 10_564 10_564 ?
S00K In08 S00E 107.9(3) . 10_564 ?
S00K In08 S00E 110.2(3) . . ?
S00K In08 S00E 107.9(3) 10_564 . ?
S00K In08 S00K 113.1(4) . 10_564 ?
S00F In09 S00G 108.8(2) . . ?
S00K In09 S00F 110.8(3) . . ?
S00K In09 S00G 110.0(3) . . ?
S00N In09 S00F 110.6(3) . . ?
S00N In09 S00G 112.3(3) . . ?
S00N In09 S00K 104.3(3) . . ?
S00J In0A S00L 110.0(2) . . ?
S00J In0A S00M 102.6(3) . . ?
S00J In0A S00N 109.0(2) . . ?
S00L In0A S00M 110.7(3) . . ?
S00N In0A S00L 112.9(3) . . ?
S00N In0A S00M 111.1(3) . . ?
In02 S00B In03 91.0(3) . 28_656 ?
In02 S00B In07 111.0(3) . . ?
In07 S00B In03 111.2(3) . 28_656 ?
In04 S00C In02 91.5(3) . 19_576 ?
In04 S00C In07 110.9(3) . 10_564 ?
In07 S00C In02 110.6(3) 10_564 19_576 ?
In05 S00D In02 108.5(3) . . ?
In05 S00D In06 106.8(3) . . ?
In06 S00D In02 108.1(3) . . ?
In03 S00E In04 90.5(2) 10_564 10_564 ?
In03 S00E In08 111.4(3) 10_564 . ?
In08 S00E In04 110.1(3) . 10_564 ?
In06 S00F In03 107.2(3) . . ?
In09 S00F In03 108.2(3) . . ?
In09 S00F In06 107.8(3) . . ?
In05 S00G In04 108.0(3) . 10_564 ?
In05 S00G In09 106.9(3) . . ?
In09 S00G In04 108.8(3) . 10_564 ?
In07 S00H In05 106.3(3) . . ?
In07 S00I In06 106.6(3) . 28_656 ?
In0A S00J In0A 107.5(4) . 5_556 ?
In08 S00K In09 107.0(3) . . ?
In05 S00L In0A 106.6(3) . . ?
In06 S00M In0A 106.5(3) . . ?
In09 S00N In0A 106.2(3) . . ?
In01 O00O In02 114.1(8) . 19_576 ?
In01 O00O In03 112.0(7) . . ?
In01 O00O In04 115.5(8) . . ?
In02 O00O In03 103.5(7) 19_576 . ?
In04 O00O In02 106.3(7) . 19_576 ?
In04 O00O In03 104.3(7) . . ?
In03 O00P In02 117.1(7) . . ?
In04 O00P In02 120.0(7) 10_564 . ?
In04 O00P In03 120.1(7) 10_564 . ?

_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 -0.621 -0.104 -0.774 30295.6 7771.0 ?

_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_IS-3
_database_code_depnum_ccdc_archive 'CCDC 1892027'
loop_
_audit_author_name
_audit_author_address
'Jiaxu Zhang'
;Soochow University
China
;
_audit_update_record             
;
2019-01-20 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;
_audit_creation_date             2019-01-20
_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         'In40 S72'
_chemical_formula_sum            'In40 S72'
_chemical_formula_weight         6901.12
_chemical_absolute_configuration ?
_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      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   27.6229(5)
_cell_length_b                   27.6229(5)
_cell_length_c                   31.8781(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     24323.8(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.356
_shelx_estimated_absorpt_T_min   0.276
_exptl_absorpt_coefficient_mu    4.333
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1523 before and 0.0889 after correction.
The Ratio of minimum to maximum transmission is 0.7697.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             12448
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1066
_diffrn_reflns_av_unetI/netI     0.1169
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            130384
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.353
_diffrn_reflns_theta_min         1.648
_diffrn_ambient_temperature      120.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_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         0.899
_reflns_Friedel_fraction_full    0.932
_reflns_Friedel_fraction_max     0.927
_reflns_number_gt                32116
_reflns_number_total             42704
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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         0.805
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.459(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1010
_refine_ls_number_reflns         42704
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      0.869
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0918
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.541(11)
 0.459(11)
;
_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
In17 In 0.08598(4) -0.05183(4) 0.44774(4) 0.0172(3) Uani 1 1 d . . . . .
S35 S 0.34961(15) 0.08492(15) 0.45260(14) 0.0183(10) Uani 1 1 d . . . . .
In33 In 0.51032(4) 0.36014(4) 0.36934(4) 0.0163(3) Uani 1 1 d . . . . .
S27 S 0.10235(15) -0.11956(15) 0.49603(13) 0.0165(10) Uani 1 1 d . . . . .
In9 In -0.00520(4) 0.13161(4) 0.87161(4) 0.0174(3) Uani 1 1 d . . . . .
S34 S 0.27453(16) 0.14838(16) 0.54092(14) 0.0231(11) Uani 1 1 d . . . . .
In34 In 0.59952(4) 0.44004(4) 0.44505(4) 0.0185(3) Uani 1 1 d . . . . .
S61 S 0.58364(17) 0.51675(16) 0.48078(14) 0.0227(11) Uani 1 1 d . . . . .
In36 In 0.73432(4) 0.47032(4) 0.42810(4) 0.0156(3) Uani 1 1 d . . . . .
S58 S 0.51772(18) 0.42397(18) 0.42086(16) 0.0313(12) Uani 1 1 d . . . . .
In32 In 0.57785(4) 0.28266(4) 0.28653(4) 0.0160(3) Uani 1 1 d . . . . .
In25 In 0.47391(4) 0.22360(4) 0.36099(4) 0.0154(3) Uani 1 1 d . . . . .
In5 In 0.02877(4) 0.26768(4) 0.86324(4) 0.0149(3) Uani 1 1 d . . . . .
In3 In 0.05757(4) 0.40335(4) 0.84478(4) 0.0194(3) Uani 1 1 d . . . . .
In2 In 0.13117(4) 0.49101(4) 0.92052(4) 0.0192(3) Uani 1 1 d . . . . .
In28 In 0.36555(5) 0.27708(5) 0.17158(4) 0.0234(3) Uani 1 1 d . . . . .
In18 In 0.17728(4) -0.10067(4) 0.53160(4) 0.0186(3) Uani 1 1 d . . . . .
In26 In 0.54411(4) 0.14262(4) 0.26989(4) 0.0191(3) Uani 1 1 d . . . . .
In22 In 0.35969(4) 0.00625(4) 0.41847(4) 0.0193(3) Uani 1 1 d . . . . .
In37 In 0.69230(4) 0.39677(4) 0.53094(4) 0.0200(3) Uani 1 1 d . . . . .
In21 In 0.22281(4) -0.02581(4) 0.42890(4) 0.0144(3) Uani 1 1 d . . . . .
In23 In 0.44384(4) 0.08842(4) 0.34379(4) 0.0195(3) Uani 1 1 d . . . . .
In29 In 0.43625(4) 0.32251(4) 0.27129(4) 0.0200(3) Uani 1 1 d . . . . .
In8 In -0.07026(4) 0.20642(4) 0.78559(4) 0.0199(3) Uani 1 1 d . . . . .
In16 In 0.28621(4) 0.07300(4) 0.50371(4) 0.0181(3) Uani 1 1 d . . . . .
In31 In 0.63910(5) 0.20578(5) 0.19938(4) 0.0232(3) Uani 1 1 d . . . . .
In24 In 0.40109(4) 0.17956(4) 0.25791(4) 0.0189(3) Uani 1 1 d . . . . .
In14 In 0.14466(4) 0.04223(4) 0.52396(4) 0.0186(3) Uani 1 1 d . . . . .
In6 In 0.10664(4) 0.31087(4) 0.76273(4) 0.0213(3) Uani 1 1 d . . . . .
In30 In 0.50109(5) 0.24059(5) 0.18211(4) 0.0218(3) Uani 1 1 d . . . . .
In4 In -0.03514(5) 0.34631(5) 0.76737(4) 0.0226(3) Uani 1 1 d . . . . .
In39 In 0.83349(4) 0.43191(4) 0.51838(4) 0.0211(3) Uani 1 1 d . . . . .
In35 In 0.65463(4) 0.53749(4) 0.52014(4) 0.0219(3) Uani 1 1 d . . . . .
In20 In 0.32076(5) -0.07212(5) 0.51632(4) 0.0223(3) Uani 1 1 d . . . . .
In1 In 0.20610(5) 0.42620(4) 1.00641(4) 0.0211(3) Uani 1 1 d . . . . .
In11 In 0.07290(5) 0.16876(5) 0.77467(4) 0.0226(3) Uani 1 1 d . . . . .
In13 In 0.21285(5) 0.13294(5) 0.59400(4) 0.0265(3) Uani 1 1 d . . . . .
In10 In 0.00856(5) 0.24641(5) 0.68257(4) 0.0238(3) Uani 1 1 d . . . . .
In7 In -0.12876(5) 0.28393(5) 0.69592(4) 0.0279(3) Uani 1 1 d . . . . .
In19 In 0.27721(5) -0.14074(5) 0.61436(4) 0.0287(3) Uani 1 1 d . . . . .
In27 In 0.28609(5) 0.36497(5) 0.09257(4) 0.0271(3) Uani 1 1 d . . . . .
In38 In 0.75395(5) 0.49607(5) 0.60903(4) 0.0250(3) Uani 1 1 d . . . . .
In12 In 0.14500(5) 0.21706(5) 0.67768(4) 0.0301(3) Uani 1 1 d . . . . .
In40 In 0.78571(5) 0.35934(5) 0.61673(4) 0.0276(3) Uani 1 1 d . . . . .
In15 In 0.24565(5) -0.00376(5) 0.60798(4) 0.0268(3) Uani 1 1 d . . . . .
S25 S 0.00810(16) -0.05814(16) 0.41345(15) 0.0221(11) Uani 1 1 d . . . . .
S48 S 0.58821(14) 0.35221(14) 0.33074(13) 0.0132(9) Uani 1 1 d . . . . .
S41 S 0.37912(16) 0.10407(16) 0.29206(14) 0.0217(11) Uani 1 1 d . . . . .
S6 S 0.05071(16) 0.34041(15) 0.89914(14) 0.0181(10) Uani 1 1 d . . . . .
S60 S 0.62156(16) 0.37321(16) 0.49216(14) 0.0216(11) Uani 1 1 d . . . . .
S8 S 0.01847(15) 0.20296(15) 0.91326(14) 0.0170(10) Uani 1 1 d . . . . .
S51 S 0.65512(15) 0.26561(15) 0.25401(14) 0.0185(10) Uani 1 1 d . . . . .
S3 S 0.13850(15) 0.41518(16) 0.95919(14) 0.0188(10) Uani 1 1 d . . . . .
S45 S 0.47853(15) 0.16402(15) 0.21828(13) 0.0151(10) Uani 1 1 d . . . . .
S26 S 0.14847(16) -0.04735(17) 0.39400(15) 0.0232(11) Uani 1 1 d . . . . .
S42 S 0.48813(15) 0.28750(15) 0.40996(13) 0.0168(10) Uani 1 1 d . . . . .
S44 S 0.61814(16) 0.12816(16) 0.23157(14) 0.0201(10) Uani 1 1 d . . . . .
S4 S 0.06237(17) 0.48502(17) 0.87415(15) 0.0247(11) Uani 1 1 d . . . . .
S29 S 0.19935(16) -0.16449(16) 0.57992(14) 0.0202(10) Uani 1 1 d . . . . .
S37 S 0.28419(17) -0.20899(17) 0.66264(15) 0.0281(12) Uani 1 1 d . . . . .
S20 S 0.13305(17) 0.11653(16) 0.56222(14) 0.0228(11) Uani 1 1 d . . . . .
S15 S 0.17184(16) 0.29009(16) 0.71520(14) 0.0214(11) Uani 1 1 d . . . . .
S59 S 0.66293(15) 0.44242(15) 0.39131(13) 0.0160(10) Uani 1 1 d . . . . .
S22 S 0.06968(15) 0.02397(16) 0.48708(14) 0.0191(10) Uani 1 1 d . . . . .
S28 S 0.20823(14) 0.05124(14) 0.46891(13) 0.0109(9) Uani 1 1 d . . . . .
S64 S 0.71331(16) 0.33244(15) 0.57773(14) 0.0185(10) Uani 1 1 d . . . . .
S2 S 0.20065(17) 0.51515(17) 0.87886(15) 0.0247(11) Uani 1 1 d . . . . .
S18 S 0.21564(18) 0.20819(18) 0.63320(16) 0.0303(12) Uani 1 1 d . . . . .
S67 S 0.79610(17) 0.28565(17) 0.65837(15) 0.0278(12) Uani 1 1 d . . . . .
S43 S 0.55263(14) 0.20745(14) 0.32390(13) 0.0127(9) Uani 1 1 d . . . . .
S39 S 0.44380(16) 0.15275(16) 0.39597(14) 0.0225(11) Uani 1 1 d . . . . .
S7 S 0.12983(17) 0.38154(17) 0.80206(15) 0.0256(11) Uani 1 1 d . . . . .
S10 S -0.10835(16) 0.36112(17) 0.72820(15) 0.0249(11) Uani 1 1 d . . . . .
S49 S 0.44716(16) 0.38726(15) 0.32087(14) 0.0200(10) Uani 1 1 d . . . . .
S13 S -0.08170(16) 0.14050(16) 0.83495(14) 0.0205(10) Uani 1 1 d . . . . .
S68 S 0.85594(17) 0.36844(17) 0.56769(15) 0.0262(11) Uani 1 1 d . . . . .
S46 S 0.33957(16) 0.20175(16) 0.20789(14) 0.0204(10) Uani 1 1 d . . . . .
S11 S 0.09469(14) 0.24356(14) 0.81301(13) 0.0125(9) Uani 1 1 d . . . . .
S54 S 0.29311(17) 0.28808(17) 0.12873(15) 0.0281(12) Uani 1 1 d . . . . .
S31 S 0.28660(16) -0.01678(16) 0.37893(14) 0.0205(10) Uani 1 1 d . . . . .
S63 S 0.75952(15) 0.40661(15) 0.47960(13) 0.0157(10) Uani 1 1 d . . . . .
S12 S 0.03319(16) 0.32271(16) 0.71885(14) 0.0215(11) Uani 1 1 d . . . . .
S40 S 0.52298(16) 0.07108(16) 0.30937(15) 0.0227(11) Uani 1 1 d . . . . .
S70 S 0.43931(18) 0.26052(18) 0.13043(16) 0.0318(12) Uani 1 1 d . . . . .
S23 S 0.16704(16) -0.02504(16) 0.57346(14) 0.0196(10) Uani 1 1 d . . . . .
S30 S 0.24374(14) -0.09141(15) 0.47916(13) 0.0128(9) Uani 1 1 d . . . . .
S14 S 0.06289(16) 0.10342(16) 0.82504(14) 0.0203(10) Uani 1 1 d . . . . .
S17 S 0.07209(18) 0.22194(18) 0.63417(16) 0.0309(12) Uani 1 1 d . . . . .
S62 S 0.67801(15) 0.47204(15) 0.57176(14) 0.0172(10) Uani 1 1 d . . . . .
S38 S 0.43113(19) 0.00873(18) 0.37365(16) 0.0345(13) Uani 1 1 d . . . . .
S47 S 0.41078(15) 0.24637(15) 0.30807(13) 0.0150(10) Uani 1 1 d . . . . .
S19 S 0.13678(18) 0.14619(18) 0.72515(16) 0.0323(13) Uani 1 1 d . . . . .
S1 S 0.27922(15) 0.45195(16) 0.96725(14) 0.0179(10) Uani 1 1 d . . . . .
S53 S 0.37627(18) 0.34587(17) 0.21985(15) 0.0288(12) Uani 1 1 d . . . . .
S32 S 0.34342(18) -0.13725(18) 0.56322(15) 0.0293(12) Uani 1 1 d . . . . .
S52 S 0.57832(18) 0.23046(18) 0.14725(16) 0.0307(12) Uani 1 1 d . . . . .
S50 S 0.51412(15) 0.30572(15) 0.23499(14) 0.0185(10) Uani 1 1 d . . . . .
S66 S 0.77793(18) 0.43370(18) 0.65729(16) 0.0332(13) Uani 1 1 d . . . . .
S5 S -0.01358(18) 0.41913(19) 0.80219(16) 0.0329(13) Uani 1 1 d . . . . .
S69 S 0.89888(16) 0.44231(17) 0.46790(15) 0.0235(11) Uani 1 1 d . . . . .
S9 S -0.04744(15) 0.28238(15) 0.82177(14) 0.0162(10) Uani 1 1 d . . . . .
S02U S -0.14542(17) 0.22197(17) 0.74978(15) 0.0273(12) Uani 1 1 d . . . . .
S65 S 0.82049(16) 0.50862(16) 0.55656(15) 0.0227(11) Uani 1 1 d . . . . .
S55 S 0.25270(18) 0.42492(18) 0.14252(16) 0.0332(13) Uani 1 1 d . . . . .
S16 S -0.06724(18) 0.25308(18) 0.64483(16) 0.0301(12) Uani 1 1 d . . . . .
S24 S 0.2678(2) -0.0661(2) 0.65595(17) 0.0380(14) Uani 1 1 d . . . . .
S02Z S -0.00410(16) 0.18093(16) 0.73571(14) 0.0212(11) Uani 1 1 d . . . . .
S57 S 0.22277(18) 0.34969(18) 0.03852(16) 0.0315(12) Uani 1 1 d . . . . .
S21 S 0.23662(19) 0.07201(18) 0.64499(16) 0.0327(13) Uani 1 1 d . . . . .
S36 S 0.38378(18) -0.06118(18) 0.46442(16) 0.0291(12) Uani 1 1 d . . . . .
S33 S 0.30919(15) 0.00646(15) 0.55337(14) 0.0193(10) Uani 1 1 d . . . . .
S56 S 0.36135(19) 0.38913(18) 0.05844(16) 0.0348(13) 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
In17 S27 2.465(4) . ?
In17 S25 2.419(5) . ?
In17 S26 2.435(5) . ?
In17 S22 2.482(5) . ?
S35 In22 2.446(4) . ?
S35 In16 2.414(4) . ?
In33 S58 2.418(5) . ?
In33 S48 2.488(4) . ?
In33 S42 2.466(4) . ?
In33 S49 2.448(5) . ?
S27 In18 2.417(4) . ?
In9 S25 2.430(5) 2 ?
In9 S8 2.465(4) . ?
In9 S13 2.427(5) . ?
In9 S14 2.519(5) . ?
S34 In16 2.418(5) . ?
S34 In13 2.439(5) . ?
In34 S61 2.445(5) . ?
In34 S58 2.428(5) . ?
In34 S60 2.457(5) . ?
In34 S59 2.451(4) . ?
S61 In35 2.398(5) . ?
In36 S59 2.420(4) . ?
In36 S2 2.419(5) 2_664 ?
In36 S63 2.505(4) . ?
In36 S1 2.511(4) 2_664 ?
In32 S48 2.400(4) . ?
In32 S51 2.419(4) . ?
In32 S43 2.494(4) . ?
In32 S50 2.491(4) . ?
In25 S42 2.389(4) . ?
In25 S43 2.515(4) . ?
In25 S39 2.401(5) . ?
In25 S47 2.506(4) . ?
In5 S6 2.390(4) . ?
In5 S8 2.412(4) . ?
In5 S11 2.515(4) . ?
In5 S9 2.519(4) . ?
In3 S6 2.462(5) . ?
In3 S4 2.446(5) . ?
In3 S7 2.490(5) . ?
In3 S5 2.428(5) . ?
In2 S3 2.439(5) . ?
In2 S4 2.413(5) . ?
In2 S2 2.427(5) . ?
In2 S69 2.523(5) 2_665 ?
In28 S46 2.487(5) . ?
In28 S54 2.442(5) . ?
In28 S70 2.466(5) . ?
In28 S53 2.463(5) . ?
In18 S29 2.419(4) . ?
In18 S23 2.495(5) . ?
In18 S30 2.496(4) . ?
In26 S45 2.517(4) . ?
In26 S44 2.415(5) . ?
In26 S43 2.496(4) . ?
In26 S40 2.414(5) . ?
In22 S31 2.464(5) . ?
In22 S38 2.437(5) . ?
In22 S36 2.461(5) . ?
In37 S60 2.402(5) . ?
In37 S64 2.392(4) . ?
In37 S63 2.490(4) . ?
In37 S62 2.484(4) . ?
In21 S26 2.410(5) . ?
In21 S28 2.514(4) . ?
In21 S31 2.389(5) . ?
In21 S30 2.487(4) . ?
In23 S41 2.470(5) . ?
In23 S39 2.434(5) . ?
In23 S40 2.492(5) . ?
In23 S38 2.424(5) . ?
In29 S49 2.406(5) . ?
In29 S47 2.509(4) . ?
In29 S53 2.419(5) . ?
In29 S50 2.486(4) . ?
In8 S13 2.427(5) . ?
In8 S9 2.476(4) . ?
In8 S02U 2.408(5) . ?
In8 S02Z 2.522(5) . ?
In16 S28 2.497(4) . ?
In16 S33 2.507(5) . ?
In31 S51 2.441(4) . ?
In31 S44 2.446(5) . ?
In31 S37 2.422(5) 2_654 ?
In31 S52 2.459(5) . ?
In24 S41 2.429(5) . ?
In24 S45 2.521(4) . ?
In24 S46 2.410(5) . ?
In24 S47 2.457(4) . ?
In14 S20 2.409(5) . ?
In14 S22 2.434(4) . ?
In14 S28 2.495(4) . ?
In14 S23 2.515(5) . ?
In6 S15 2.423(5) . ?
In6 S7 2.407(5) . ?
In6 S11 2.477(4) . ?
In6 S12 2.486(5) . ?
In30 S45 2.488(4) . ?
In30 S70 2.435(5) . ?
In30 S52 2.422(5) . ?
In30 S50 2.492(4) . ?
In4 S10 2.412(5) . ?
In4 S12 2.526(5) . ?
In4 S5 2.373(5) . ?
In4 S9 2.498(4) . ?
In39 S68 2.435(5) . ?
In39 S63 2.488(4) . ?
In39 S69 2.436(5) . ?
In39 S65 2.470(5) . ?
In35 S62 2.529(4) . ?
In35 S1 2.503(5) 2_664 ?
In35 S56 2.407(5) 2_665 ?
In20 S30 2.493(4) . ?
In20 S32 2.422(5) . ?
In20 S36 2.421(5) . ?
In20 S33 2.492(5) . ?
In1 S3 2.418(5) . ?
In1 S1 2.479(4) . ?
In1 S65 2.517(5) 2_665 ?
In1 S57 2.393(5) 1_556 ?
In11 S11 2.475(4) . ?
In11 S14 2.431(5) . ?
In11 S19 2.448(5) . ?
In11 S02Z 2.486(5) . ?
In13 S20 2.468(5) . ?
In13 S18 2.427(5) . ?
In13 S21 2.430(5) . ?
In10 S12 2.498(5) . ?
In10 S17 2.432(5) . ?
In10 S16 2.422(5) . ?
In10 S02Z 2.503(5) . ?
In7 S67 2.397(5) 1_455 ?
In7 S10 2.434(5) . ?
In7 S02U 2.467(5) . ?
In7 S16 2.503(5) . ?
In19 S29 2.502(5) . ?
In19 S37 2.441(5) . ?
In19 S32 2.452(5) . ?
In19 S24 2.466(6) . ?
In27 S54 2.425(5) . ?
In27 S55 2.476(5) . ?
In27 S57 2.491(5) . ?
In27 S56 2.439(5) . ?
In38 S62 2.501(4) . ?
In38 S66 2.403(5) . ?
In38 S65 2.509(5) . ?
In38 S55 2.437(5) 2_665 ?
In12 S15 2.460(5) . ?
In12 S18 2.424(5) . ?
In12 S17 2.449(5) . ?
In12 S19 2.485(5) . ?
In40 S64 2.469(4) . ?
In40 S67 2.447(5) . ?
In40 S68 2.504(5) . ?
In40 S66 2.437(5) . ?
In15 S23 2.504(5) . ?
In15 S24 2.382(6) . ?
In15 S21 2.416(5) . ?
In15 S33 2.488(5) . ?

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
S27 In17 S22 110.99(15) . . ?
S25 In17 S27 112.99(15) . . ?
S25 In17 S26 108.42(16) . . ?
S25 In17 S22 97.35(15) . . ?
S26 In17 S27 110.35(15) . . ?
S26 In17 S22 116.19(16) . . ?
In16 S35 In22 105.17(16) . . ?
S58 In33 S48 109.08(15) . . ?
S58 In33 S42 104.93(16) . . ?
S58 In33 S49 105.42(16) . . ?
S42 In33 S48 113.76(14) . . ?
S49 In33 S48 109.34(15) . . ?
S49 In33 S42 113.79(15) . . ?
In18 S27 In17 106.63(16) . . ?
S25 In9 S8 112.39(16) 2 . ?
S25 In9 S14 95.16(15) 2 . ?
S8 In9 S14 111.51(15) . . ?
S13 In9 S25 108.66(15) . 2 ?
S13 In9 S8 114.17(15) . . ?
S13 In9 S14 113.43(15) . . ?
In16 S34 In13 106.44(18) . . ?
S61 In34 S60 114.26(16) . . ?
S61 In34 S59 115.51(15) . . ?
S58 In34 S61 98.01(16) . . ?
S58 In34 S60 106.70(17) . . ?
S58 In34 S59 116.61(16) . . ?
S59 In34 S60 105.69(15) . . ?
In35 S61 In34 107.70(18) . . ?
S59 In36 S63 108.68(14) . . ?
S59 In36 S1 113.06(14) . 2_664 ?
S2 In36 S59 110.08(16) 2_664 . ?
S2 In36 S63 109.60(15) 2_664 . ?
S2 In36 S1 106.93(15) 2_664 2_664 ?
S63 In36 S1 108.44(15) . 2_664 ?
In33 S58 In34 115.3(2) . . ?
S48 In32 S51 107.60(15) . . ?
S48 In32 S43 114.81(14) . . ?
S48 In32 S50 105.49(14) . . ?
S51 In32 S43 106.79(14) . . ?
S51 In32 S50 112.99(15) . . ?
S50 In32 S43 109.31(14) . . ?
S42 In25 S43 107.22(14) . . ?
S42 In25 S39 110.84(16) . . ?
S42 In25 S47 111.64(14) . . ?
S39 In25 S43 111.92(15) . . ?
S39 In25 S47 106.03(15) . . ?
S47 In25 S43 109.25(14) . . ?
S6 In5 S8 109.66(15) . . ?
S6 In5 S11 110.12(15) . . ?
S6 In5 S9 109.13(15) . . ?
S8 In5 S11 108.06(14) . . ?
S8 In5 S9 111.59(15) . . ?
S11 In5 S9 108.28(14) . . ?
S6 In3 S7 106.01(15) . . ?
S4 In3 S6 112.70(16) . . ?
S4 In3 S7 112.89(16) . . ?
S5 In3 S6 117.26(17) . . ?
S5 In3 S4 95.29(17) . . ?
S5 In3 S7 112.74(17) . . ?
S3 In2 S69 110.59(16) . 2_665 ?
S4 In2 S3 108.43(16) . . ?
S4 In2 S2 107.85(16) . . ?
S4 In2 S69 99.07(16) . 2_665 ?
S2 In2 S3 116.54(16) . . ?
S2 In2 S69 112.78(16) . 2_665 ?
S54 In28 S46 97.36(16) . . ?
S54 In28 S70 113.73(17) . . ?
S54 In28 S53 110.62(17) . . ?
S70 In28 S46 109.32(16) . . ?
S53 In28 S46 112.93(16) . . ?
S53 In28 S70 112.09(17) . . ?
S27 In18 S29 110.92(15) . . ?
S27 In18 S23 109.55(15) . . ?
S27 In18 S30 109.74(14) . . ?
S29 In18 S23 107.35(16) . . ?
S29 In18 S30 108.41(15) . . ?
S23 In18 S30 110.84(15) . . ?
S44 In26 S45 108.51(15) . . ?
S44 In26 S43 112.81(15) . . ?
S43 In26 S45 110.50(14) . . ?
S40 In26 S45 111.03(15) . . ?
S40 In26 S44 109.46(16) . . ?
S40 In26 S43 104.51(15) . . ?
S35 In22 S31 111.33(15) . . ?
S35 In22 S36 116.00(16) . . ?
S38 In22 S35 109.14(16) . . ?
S38 In22 S31 111.76(17) . . ?
S38 In22 S36 98.70(17) . . ?
S36 In22 S31 109.31(16) . . ?
S60 In37 S63 107.33(15) . . ?
S60 In37 S62 111.54(15) . . ?
S64 In37 S60 108.49(16) . . ?
S64 In37 S63 108.06(15) . . ?
S64 In37 S62 109.50(15) . . ?
S62 In37 S63 111.79(15) . . ?
S26 In21 S28 107.86(15) . . ?
S26 In21 S30 108.39(15) . . ?
S31 In21 S26 110.27(16) . . ?
S31 In21 S28 111.60(15) . . ?
S31 In21 S30 109.54(15) . . ?
S30 In21 S28 109.11(14) . . ?
S41 In23 S40 112.00(16) . . ?
S39 In23 S41 109.15(15) . . ?
S39 In23 S40 116.21(16) . . ?
S38 In23 S41 108.43(17) . . ?
S38 In23 S39 113.24(17) . . ?
S38 In23 S40 97.21(16) . . ?
S49 In29 S47 110.56(15) . . ?
S49 In29 S53 109.45(16) . . ?
S49 In29 S50 109.64(15) . . ?
S53 In29 S47 110.39(16) . . ?
S53 In29 S50 109.08(16) . . ?
S50 In29 S47 107.68(14) . . ?
S13 In8 S9 111.52(15) . . ?
S13 In8 S02Z 107.08(15) . . ?
S9 In8 S02Z 110.22(15) . . ?
S02U In8 S13 109.20(16) . . ?
S02U In8 S9 106.81(15) . . ?
S02U In8 S02Z 112.06(16) . . ?
S35 In16 S34 108.08(16) . . ?
S35 In16 S28 111.03(15) . . ?
S35 In16 S33 110.02(15) . . ?
S34 In16 S28 108.07(15) . . ?
S34 In16 S33 110.81(16) . . ?
S28 In16 S33 108.81(14) . . ?
S51 In31 S44 109.69(15) . . ?
S51 In31 S52 114.72(16) . . ?
S44 In31 S52 111.40(16) . . ?
S37 In31 S51 99.29(16) 2_654 . ?
S37 In31 S44 116.22(16) 2_654 . ?
S37 In31 S52 105.09(17) 2_654 . ?
S41 In24 S45 106.88(15) . . ?
S41 In24 S47 112.35(15) . . ?
S46 In24 S41 109.79(16) . . ?
S46 In24 S45 108.07(15) . . ?
S46 In24 S47 108.45(15) . . ?
S47 In24 S45 111.20(14) . . ?
S20 In14 S22 107.93(16) . . ?
S20 In14 S28 111.40(15) . . ?
S20 In14 S23 110.14(16) . . ?
S22 In14 S28 106.25(15) . . ?
S22 In14 S23 111.04(15) . . ?
S28 In14 S23 110.00(14) . . ?
S15 In6 S11 109.02(15) . . ?
S15 In6 S12 106.62(16) . . ?
S7 In6 S15 108.66(16) . . ?
S7 In6 S11 107.90(16) . . ?
S7 In6 S12 113.81(16) . . ?
S11 In6 S12 110.74(15) . . ?
S45 In30 S50 109.65(15) . . ?
S70 In30 S45 109.29(16) . . ?
S70 In30 S50 113.31(16) . . ?
S52 In30 S45 109.58(16) . . ?
S52 In30 S70 109.45(17) . . ?
S52 In30 S50 105.46(16) . . ?
S10 In4 S12 110.70(16) . . ?
S10 In4 S9 111.42(15) . . ?
S5 In4 S10 107.99(17) . . ?
S5 In4 S12 108.52(17) . . ?
S5 In4 S9 107.97(17) . . ?
S9 In4 S12 110.14(15) . . ?
S68 In39 S63 109.13(15) . . ?
S68 In39 S69 108.82(16) . . ?
S68 In39 S65 109.67(17) . . ?
S69 In39 S63 108.29(16) . . ?
S69 In39 S65 109.39(16) . . ?
S65 In39 S63 111.49(15) . . ?
S61 In35 S62 112.25(15) . . ?
S61 In35 S1 105.80(16) . 2_664 ?
S61 In35 S56 108.46(17) . 2_665 ?
S1 In35 S62 109.59(14) 2_664 . ?
S56 In35 S62 108.59(17) 2_665 . ?
S56 In35 S1 112.18(17) 2_665 2_664 ?
S32 In20 S30 110.81(16) . . ?
S32 In20 S33 112.81(16) . . ?
S36 In20 S30 108.41(16) . . ?
S36 In20 S32 109.20(17) . . ?
S36 In20 S33 107.91(16) . . ?
S33 In20 S30 107.58(14) . . ?
S3 In1 S1 110.60(15) . . ?
S3 In1 S65 105.08(15) . 2_665 ?
S1 In1 S65 110.64(15) . 2_665 ?
S57 In1 S3 107.68(17) 1_556 . ?
S57 In1 S1 108.19(16) 1_556 . ?
S57 In1 S65 114.58(17) 1_556 2_665 ?
S11 In11 S02Z 109.99(15) . . ?
S14 In11 S11 108.75(15) . . ?
S14 In11 S19 108.59(16) . . ?
S14 In11 S02Z 109.44(16) . . ?
S19 In11 S11 110.84(16) . . ?
S19 In11 S02Z 109.20(17) . . ?
S34 In13 S20 111.79(16) . . ?
S18 In13 S34 100.68(16) . . ?
S18 In13 S20 113.40(17) . . ?
S18 In13 S21 103.90(18) . . ?
S21 In13 S34 113.35(17) . . ?
S21 In13 S20 112.87(17) . . ?
S12 In10 S02Z 109.54(15) . . ?
S17 In10 S12 109.36(16) . . ?
S17 In10 S02Z 109.23(16) . . ?
S16 In10 S12 113.65(16) . . ?
S16 In10 S17 109.26(17) . . ?
S16 In10 S02Z 105.68(16) . . ?
S67 In7 S10 113.23(17) 1_455 . ?
S67 In7 S02U 101.52(17) 1_455 . ?
S67 In7 S16 105.65(17) 1_455 . ?
S10 In7 S02U 110.90(17) . . ?
S10 In7 S16 114.59(17) . . ?
S02U In7 S16 110.08(17) . . ?
S37 In19 S29 98.16(16) . . ?
S37 In19 S32 113.00(17) . . ?
S37 In19 S24 108.38(18) . . ?
S32 In19 S29 111.09(16) . . ?
S32 In19 S24 113.77(18) . . ?
S24 In19 S29 111.40(17) . . ?
S54 In27 S55 108.06(17) . . ?
S54 In27 S57 103.69(17) . . ?
S54 In27 S56 112.55(17) . . ?
S55 In27 S57 107.25(17) . . ?
S56 In27 S55 114.93(18) . . ?
S56 In27 S57 109.65(18) . . ?
S62 In38 S65 109.53(15) . . ?
S66 In38 S62 110.19(16) . . ?
S66 In38 S65 108.91(17) . . ?
S66 In38 S55 112.49(18) . 2_665 ?
S55 In38 S62 112.50(16) 2_665 . ?
S55 In38 S65 102.91(16) 2_665 . ?
S15 In12 S19 112.19(17) . . ?
S18 In12 S15 97.16(16) . . ?
S18 In12 S17 109.64(17) . . ?
S18 In12 S19 110.49(17) . . ?
S17 In12 S15 118.56(17) . . ?
S17 In12 S19 108.24(17) . . ?
S64 In40 S68 110.09(16) . . ?
S67 In40 S64 96.75(16) . . ?
S67 In40 S68 109.35(16) . . ?
S66 In40 S64 116.70(16) . . ?
S66 In40 S67 115.07(17) . . ?
S66 In40 S68 108.37(17) . . ?
S24 In15 S23 109.60(17) . . ?
S24 In15 S21 109.80(19) . . ?
S24 In15 S33 110.47(17) . . ?
S21 In15 S23 109.17(16) . . ?
S21 In15 S33 108.43(16) . . ?
S33 In15 S23 109.32(15) . . ?
In17 S25 In9 109.73(17) . 2_554 ?
In32 S48 In33 104.93(15) . . ?
In24 S41 In23 105.58(17) . . ?
In5 S6 In3 106.02(17) . . ?
In37 S60 In34 108.22(17) . . ?
In5 S8 In9 105.53(17) . . ?
In32 S51 In31 106.12(17) . . ?
In1 S3 In2 105.70(17) . . ?
In26 S45 In24 108.85(16) . . ?
In30 S45 In26 108.80(16) . . ?
In30 S45 In24 107.46(16) . . ?
In21 S26 In17 106.96(18) . . ?
In25 S42 In33 107.39(17) . . ?
In26 S44 In31 105.53(17) . . ?
In2 S4 In3 109.89(18) . . ?
In18 S29 In19 107.75(17) . . ?
In31 S37 In19 110.22(18) 2_655 . ?
In14 S20 In13 104.22(17) . . ?
In6 S15 In12 105.92(17) . . ?
In36 S59 In34 104.60(16) . . ?
In14 S22 In17 105.34(16) . . ?
In16 S28 In21 106.92(15) . . ?
In14 S28 In21 112.66(16) . . ?
In14 S28 In16 108.59(16) . . ?
In37 S64 In40 106.67(17) . . ?
In36 S2 In2 106.12(18) 2_665 . ?
In12 S18 In13 111.24(19) . . ?
In7 S67 In40 112.89(19) 1_655 . ?
In32 S43 In25 108.56(15) . . ?
In32 S43 In26 107.13(16) . . ?
In26 S43 In25 111.71(16) . . ?
In25 S39 In23 106.11(18) . . ?
In6 S7 In3 105.52(18) . . ?
In4 S10 In7 105.34(18) . . ?
In29 S49 In33 106.05(17) . . ?
In8 S13 In9 105.93(17) . . ?
In39 S68 In40 106.14(18) . . ?
In24 S46 In28 108.50(17) . . ?
In6 S11 In5 108.04(15) . . ?
In11 S11 In5 111.07(16) . . ?
In11 S11 In6 109.86(16) . . ?
In27 S54 In28 116.14(19) . . ?
In21 S31 In22 106.87(17) . . ?
In37 S63 In36 107.47(16) . . ?
In39 S63 In36 110.88(16) . . ?
In39 S63 In37 108.46(16) . . ?
In6 S12 In4 107.41(17) . . ?
In6 S12 In10 111.82(18) . . ?
In10 S12 In4 107.32(17) . . ?
In26 S40 In23 106.51(17) . . ?
In30 S70 In28 105.13(19) . . ?
In18 S23 In14 108.11(17) . . ?
In18 S23 In15 109.46(17) . . ?
In15 S23 In14 108.39(17) . . ?
In21 S30 In18 109.59(15) . . ?
In21 S30 In20 110.41(16) . . ?
In20 S30 In18 109.35(16) . . ?
In11 S14 In9 104.16(17) . . ?
In10 S17 In12 104.44(19) . . ?
In37 S62 In35 107.35(17) . . ?
In37 S62 In38 109.74(17) . . ?
In38 S62 In35 109.49(16) . . ?
In23 S38 In22 111.9(2) . . ?
In25 S47 In29 109.26(16) . . ?
In24 S47 In25 108.99(16) . . ?
In24 S47 In29 110.86(17) . . ?
In11 S19 In12 104.95(19) . . ?
In35 S1 In36 110.11(17) 2_665 2_665 ?
In1 S1 In36 111.97(17) . 2_665 ?
In1 S1 In35 106.79(17) . 2_665 ?
In29 S53 In28 107.47(19) . . ?
In20 S32 In19 104.30(19) . . ?
In30 S52 In31 108.9(2) . . ?
In32 S50 In30 111.34(17) . . ?
In29 S50 In32 110.62(17) . . ?
In29 S50 In30 108.94(17) . . ?
In38 S66 In40 106.8(2) . . ?
In4 S5 In3 108.2(2) . . ?
In39 S69 In2 103.75(17) . 2_664 ?
In8 S9 In5 108.70(16) . . ?
In8 S9 In4 108.08(17) . . ?
In4 S9 In5 111.39(16) . . ?
In8 S02U In7 107.03(19) . . ?
In39 S65 In1 110.06(18) . 2_664 ?
In39 S65 In38 108.44(17) . . ?
In38 S65 In1 107.97(17) . 2_664 ?
In38 S55 In27 110.2(2) 2_664 . ?
In10 S16 In7 106.83(19) . . ?
In15 S24 In19 106.6(2) . . ?
In11 S02Z In8 110.04(17) . . ?
In11 S02Z In10 108.44(17) . . ?
In10 S02Z In8 109.04(17) . . ?
In1 S57 In27 106.34(19) 1_554 . ?
In15 S21 In13 107.5(2) . . ?
In20 S36 In22 107.86(19) . . ?
In20 S33 In16 111.82(18) . . ?
In15 S33 In16 110.26(17) . . ?
In15 S33 In20 108.86(16) . . ?
In35 S56 In27 107.5(2) 2_664 . ?

_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 -0.658 -0.453 -0.969 13413.3 18372.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.541(11)
2 0.459(11)

