# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

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

data_dimert3_sq
_database_code_depnum_ccdc_archive 'CCDC 2018435'
loop_
_audit_author_name
_audit_author_address
'Jin Wu'
;Soochow University
China
;
_audit_update_record             
;
2022-11-30 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;
_audit_creation_date             2022-11-29
_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         'In20 S39, 14(C7 H13 N2), 4(H3 O1)'
_chemical_formula_sum            'In20 S39'
_chemical_formula_weight         3546.74
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.2852(10)
_cell_length_b                   15.5779(8)
_cell_length_c                   46.388(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.9400(10)
_cell_angle_gamma                90
_cell_volume                     15949.3(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7482
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      25.332
_cell_measurement_theta_min      2.464
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.776
_exptl_absorpt_coefficient_mu    3.344
_exptl_absorpt_correction_T_max  0.7129
_exptl_absorpt_correction_T_min  0.5147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1360 before and 0.1096 after correction. The Ratio of minimum to maximum transmission is 0.7220. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6416
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            154581
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.374
_diffrn_reflns_theta_min         1.865
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_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                17847
_reflns_number_total             29146
_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       'Bruker D8 Venture diffractrometer'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.311
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         29146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0752
_refine_ls_restrained_S_all      1.034
_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)+(0.0697P)²+257.7487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.2009
_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 0.65618(4) 0.37770(5) 0.59147(2) 0.0328(2) Uani 1 1 d . . . . .
In02 In 0.56724(4) 0.15595(6) 0.60369(2) 0.0342(2) Uani 1 1 d . . . . .
In03 In 0.61074(4) 0.21455(6) 0.52801(2) 0.0361(2) Uani 1 1 d . . . . .
In04 In 0.74106(4) 0.14649(6) 0.58728(2) 0.0363(2) Uani 1 1 d . . . . .
In05 In 0.61905(4) 0.32020(6) 0.67267(2) 0.0379(2) Uani 1 1 d . . . . .
In06 In 0.64753(4) 0.28235(6) 0.45084(2) 0.0401(2) Uani 1 1 d . . . . .
In07 In 0.70235(4) 0.08819(6) 0.66761(2) 0.0385(2) Uani 1 1 d . . . . .
In08 In 0.79289(4) 0.31158(6) 0.65508(2) 0.0415(2) Uani 1 1 d . . . . .
In09 In 0.70450(5) 0.52507(6) 0.65571(2) 0.0435(2) Uani 1 1 d . . . . .
In0A In 0.67031(4) 0.32699(7) 0.37059(2) 0.0449(3) Uani 1 1 d . . . . .
In0B In 0.53844(5) 0.10861(7) 0.68235(2) 0.0470(3) Uani 1 1 d . . . . .
In0C In 0.73038(4) 0.49250(6) 0.43568(2) 0.0447(3) Uani 1 1 d . . . . .
In0D In 0.86739(5) 0.09178(7) 0.64909(2) 0.0501(3) Uani 1 1 d . . . . .
In0E In 0.90274(4) 0.47812(7) 0.41376(2) 0.0500(3) Uani 1 1 d . . . . .
In0F In 0.81020(4) 0.26111(7) 0.43053(2) 0.0529(3) Uani 1 1 d . . . . .
In0G In 0.76168(5) 0.54534(8) 0.35275(2) 0.0551(3) Uani 1 1 d . . . . .
In0H In 0.84101(5) 0.31055(8) 0.34772(2) 0.0570(3) Uani 1 1 d . . . . .
In0I In 0.97161(5) 0.25513(8) 0.40694(3) 0.0643(3) Uani 1 1 d . . . . .
In0J In 0.81941(6) 0.69138(7) 0.41646(3) 0.0667(4) Uani 1 1 d . . . . .
In0K In 0.70272(6) 0.37902(12) 0.29385(3) 0.0845(5) Uani 1 1 d . . . . .
S00L S 0.57077(14) 0.2125(2) 0.47631(7) 0.0347(7) Uani 1 1 d . . . . .
S00M S 0.58095(13) 0.30883(18) 0.61943(7) 0.0293(7) Uani 1 1 d . . . . .
S00N S 0.75491(13) 0.30054(19) 0.60172(7) 0.0327(7) Uani 1 1 d . . . . .
S00O S 0.66471(14) 0.07633(18) 0.61453(7) 0.0320(7) Uani 1 1 d . . . . .
S00P S 0.49408(15) 0.0919(2) 0.63150(8) 0.0412(8) Uani 1 1 d . . . . .
S00Q S 0.61920(17) 0.3673(2) 0.54032(7) 0.0408(8) Uani 1 1 d . . . . .
S00R S 0.71732(15) 0.2423(2) 0.68279(7) 0.0361(7) Uani 1 1 d . . . . .
S00S S 0.60074(16) 0.2653(3) 0.40017(8) 0.0490(9) Uani 1 1 d . . . . .
S00T S 0.66921(17) 0.5282(2) 0.60357(8) 0.0448(9) Uani 1 1 d . . . . .
S00U S 0.68863(15) 0.4812(2) 0.38326(8) 0.0432(8) Uani 1 1 d . . . . .
S00V S 0.66049(17) 0.4329(2) 0.46522(8) 0.0500(10) Uani 1 1 d . . . . .
S00W S 0.79878(16) 0.0163(2) 0.67762(8) 0.0468(9) Uani 1 1 d . . . . .
S00X S 0.70466(16) 0.1342(2) 0.53595(7) 0.0411(8) Uani 1 1 d . . . . .
S00Y S 0.63040(18) 0.4696(2) 0.68516(8) 0.0481(9) Uani 1 1 d . . . . .
S00Z S 0.52936(16) 0.1495(2) 0.55240(8) 0.0460(9) Uani 1 1 d . . . . .
S010 S 0.82976(14) 0.4144(2) 0.44429(8) 0.0439(9) Uani 1 1 d . . . . .
S011 S 0.71544(19) 0.6796(2) 0.66882(9) 0.0561(10) Uani 1 1 d . . . . .
S012 S 0.83696(17) 0.0742(2) 0.59673(9) 0.0515(10) Uani 1 1 d . . . . .
S013 S 0.80499(17) 0.4613(2) 0.66832(9) 0.0542(10) Uani 1 1 d . . . . .
S014 S 0.85959(15) 0.4655(3) 0.36119(8) 0.0475(9) Uani 1 1 d . . . . .
S015 S 0.76818(16) 0.2455(2) 0.37811(8) 0.0481(9) Uani 1 1 d . . . . .
S016 S 0.62922(17) 0.0212(2) 0.69451(9) 0.0517(10) Uani 1 1 d . . . . .
S017 S 0.88870(17) 0.2384(2) 0.66506(10) 0.0614(11) Uani 1 1 d . . . . .
S018 S 0.54645(18) 0.2553(2) 0.70018(8) 0.0515(9) Uani 1 1 d . . . . .
S019 S 0.91963(19) 0.6266(3) 0.42685(11) 0.0667(12) Uani 1 1 d . . . . .
S01A S 0.99794(15) 0.4028(3) 0.42142(10) 0.0561(10) Uani 1 1 d . . . . .
S01B S 0.7465(2) 0.6420(3) 0.44771(10) 0.0638(12) Uani 1 1 d . . . . .
S01C S 0.62574(19) 0.3173(4) 0.32017(9) 0.0718(14) Uani 1 1 d . . . . .
S01D S 0.4629(2) 0.0412(3) 0.71050(11) 0.0777(14) Uani 1 1 d . . . . .
S01E S 0.96315(19) 0.0107(3) 0.66157(12) 0.0779(14) Uani 1 1 d . . . . .
S01F S 0.7823(2) 0.6939(3) 0.36439(11) 0.0747(14) Uani 1 1 d . . . . .
S01G S 0.90532(18) 0.1839(3) 0.43776(11) 0.0675(12) Uani 1 1 d . . . . .
S01H S 0.9367(2) 0.2351(3) 0.35510(11) 0.0682(12) Uani 1 1 d . . . . .
S01I S 0.74256(19) 0.2014(4) 0.46113(11) 0.0829(17) Uani 1 1 d . . . . .
S01J S 1.0681(2) 0.1745(3) 0.41702(14) 0.0883(17) Uani 1 1 d . . . . .
S01K S 0.7161(2) 0.5337(4) 0.30225(11) 0.0878(16) Uani 1 1 d . . . . .
S01L S 0.7975(2) 0.2977(4) 0.29754(11) 0.0940(18) Uani 1 1 d . . . . .
S01M S 0.8319(3) 0.8450(3) 0.42991(17) 0.125(3) Uani 1 1 d . . . . .
S01N S 0.6567(3) 0.3701(7) 0.24200(12) 0.148(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 S00M 2.499(3) . ?
In01 S00N 2.495(3) . ?
In01 S00Q 2.407(3) . ?
In01 S00T 2.419(3) . ?
In02 S00M 2.497(3) . ?
In02 S00O 2.491(3) . ?
In02 S00P 2.429(3) . ?
In02 S00Z 2.414(4) . ?
In03 S00L 2.441(3) . ?
In03 S00Q 2.448(3) . ?
In03 S00X 2.423(3) . ?
In03 S00Z 2.482(4) . ?
In04 S00N 2.499(3) . ?
In04 S00O 2.506(3) . ?
In04 S00X 2.414(4) . ?
In04 S012 2.401(4) . ?
In05 S00M 2.505(3) . ?
In05 S00R 2.491(3) . ?
In05 S00Y 2.403(4) . ?
In05 S018 2.417(4) . ?
In06 S00L 2.463(3) . ?
In06 S00S 2.450(4) . ?
In06 S00V 2.445(4) . ?
In06 S01I 2.454(4) . ?
In07 S00O 2.496(3) . ?
In07 S00R 2.510(3) . ?
In07 S00W 2.411(4) . ?
In07 S016 2.422(4) . ?
In08 S00N 2.508(3) . ?
In08 S00R 2.501(3) . ?
In08 S013 2.418(4) . ?
In08 S017 2.409(4) . ?
In09 S00T 2.439(4) . ?
In09 S00Y 2.442(4) . ?
In09 S011 2.486(4) . ?
In09 S013 2.446(4) . ?
In0A S00S 2.408(4) . ?
In0A S00U 2.493(4) . ?
In0A S015 2.506(4) . ?
In0A S01C 2.416(4) . ?
In0B S00P 2.442(4) . ?
In0B S016 2.440(4) . ?
In0B S018 2.428(4) . ?
In0B S01D 2.500(4) . ?
In0C S00U 2.487(4) . ?
In0C S00V 2.399(3) . ?
In0C S010 2.510(4) . ?
In0C S01B 2.411(4) . ?
In0D S00W 2.456(4) . ?
In0D S012 2.445(4) . ?
In0D S017 2.427(4) . ?
In0D S01E 2.479(4) . ?
In0E S010 2.505(3) . ?
In0E S014 2.503(4) . ?
In0E S019 2.408(4) . ?
In0E S01A 2.407(4) . ?
In0F S010 2.494(4) . ?
In0F S015 2.494(4) . ?
In0F S01G 2.420(4) . ?
In0F S01I 2.396(4) . ?
In0G S00U 2.508(3) . ?
In0G S014 2.495(4) . ?
In0G S01F 2.406(5) . ?
In0G S01K 2.428(5) . ?
In0H S014 2.514(4) . ?
In0H S015 2.506(4) . ?
In0H S01H 2.416(4) . ?
In0H S01L 2.404(5) . ?
In0I S01A 2.446(4) . ?
In0I S01G 2.458(4) . ?
In0I S01H 2.443(5) . ?
In0I S01J 2.478(4) . ?
In0J S019 2.438(5) . ?
In0J S01B 2.446(4) . ?
In0J S01F 2.443(5) . ?
In0J S01M 2.479(5) . ?
In0K S01C 2.436(4) . ?
In0K S01K 2.452(7) . ?
In0K S01L 2.448(6) . ?
In0K S01N 2.485(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
S00N In01 S00M 109.37(10) . . ?
S00Q In01 S00M 108.64(12) . . ?
S00Q In01 S00N 109.16(12) . . ?
S00Q In01 S00T 107.93(12) . . ?
S00T In01 S00M 111.31(12) . . ?
S00T In01 S00N 110.38(12) . . ?
S00O In02 S00M 110.35(10) . . ?
S00P In02 S00M 107.47(11) . . ?
S00P In02 S00O 108.60(11) . . ?
S00Z In02 S00M 109.88(12) . . ?
S00Z In02 S00O 110.76(12) . . ?
S00Z In02 S00P 109.71(12) . . ?
S00L In03 S00Q 104.35(11) . . ?
S00L In03 S00Z 104.60(11) . . ?
S00Q In03 S00Z 109.16(13) . . ?
S00X In03 S00L 109.45(11) . . ?
S00X In03 S00Q 115.42(13) . . ?
S00X In03 S00Z 112.95(13) . . ?
S00N In04 S00O 110.54(11) . . ?
S00X In04 S00N 110.64(11) . . ?
S00X In04 S00O 107.69(12) . . ?
S012 In04 S00N 109.10(13) . . ?
S012 In04 S00O 110.65(12) . . ?
S012 In04 S00X 108.20(13) . . ?
S00R In05 S00M 108.71(10) . . ?
S00Y In05 S00M 108.44(12) . . ?
S00Y In05 S00R 111.47(13) . . ?
S00Y In05 S018 109.50(13) . . ?
S018 In05 S00M 109.31(12) . . ?
S018 In05 S00R 109.37(13) . . ?
S00S In06 S00L 100.41(12) . . ?
S00S In06 S01I 111.87(17) . . ?
S00V In06 S00L 110.90(11) . . ?
S00V In06 S00S 112.59(14) . . ?
S00V In06 S01I 111.92(18) . . ?
S01I In06 S00L 108.52(13) . . ?
S00O In07 S00R 111.16(10) . . ?
S00W In07 S00O 108.95(12) . . ?
S00W In07 S00R 108.04(12) . . ?
S00W In07 S016 110.23(13) . . ?
S016 In07 S00O 108.55(12) . . ?
S016 In07 S00R 109.91(13) . . ?
S00R In08 S00N 108.56(10) . . ?
S013 In08 S00N 109.11(12) . . ?
S013 In08 S00R 110.21(13) . . ?
S017 In08 S00N 109.07(14) . . ?
S017 In08 S00R 109.80(13) . . ?
S017 In08 S013 110.07(14) . . ?
S00T In09 S00Y 114.30(13) . . ?
S00T In09 S011 103.32(13) . . ?
S00T In09 S013 113.86(14) . . ?
S00Y In09 S011 104.89(13) . . ?
S00Y In09 S013 112.97(14) . . ?
S013 In09 S011 106.20(14) . . ?
S00S In0A S00U 110.32(13) . . ?
S00S In0A S015 109.60(13) . . ?
S00S In0A S01C 108.41(14) . . ?
S00U In0A S015 110.12(12) . . ?
S01C In0A S00U 108.69(16) . . ?
S01C In0A S015 109.67(15) . . ?
S00P In0B S01D 104.35(15) . . ?
S016 In0B S00P 112.09(13) . . ?
S016 In0B S01D 103.96(15) . . ?
S018 In0B S00P 115.47(13) . . ?
S018 In0B S016 115.29(14) . . ?
S018 In0B S01D 103.92(16) . . ?
S00U In0C S010 108.90(12) . . ?
S00V In0C S00U 110.26(13) . . ?
S00V In0C S010 110.46(13) . . ?
S00V In0C S01B 109.23(13) . . ?
S01B In0C S00U 108.58(15) . . ?
S01B In0C S010 109.37(14) . . ?
S00W In0D S01E 102.13(14) . . ?
S012 In0D S00W 111.96(13) . . ?
S012 In0D S01E 106.67(16) . . ?
S017 In0D S00W 113.32(15) . . ?
S017 In0D S012 115.09(15) . . ?
S017 In0D S01E 106.40(16) . . ?
S014 In0E S010 109.14(12) . . ?
S019 In0E S010 109.24(14) . . ?
S019 In0E S014 110.28(15) . . ?
S01A In0E S010 110.56(13) . . ?
S01A In0E S014 108.53(14) . . ?
S01A In0E S019 109.08(15) . . ?
S015 In0F S010 111.81(12) . . ?
S01G In0F S010 108.74(14) . . ?
S01G In0F S015 106.89(15) . . ?
S01I In0F S010 108.76(17) . . ?
S01I In0F S015 110.96(16) . . ?
S01I In0F S01G 109.63(15) . . ?
S014 In0G S00U 109.55(12) . . ?
S01F In0G S00U 112.04(15) . . ?
S01F In0G S014 107.98(15) . . ?
S01F In0G S01K 109.26(19) . . ?
S01K In0G S00U 107.27(15) . . ?
S01K In0G S014 110.76(17) . . ?
S015 In0H S014 110.23(12) . . ?
S01H In0H S014 108.66(14) . . ?
S01H In0H S015 110.56(15) . . ?
S01L In0H S014 110.56(19) . . ?
S01L In0H S015 107.75(16) . . ?
S01L In0H S01H 109.08(18) . . ?
S01A In0I S01G 113.92(16) . . ?
S01A In0I S01J 104.86(16) . . ?
S01G In0I S01J 103.70(16) . . ?
S01H In0I S01A 114.96(15) . . ?
S01H In0I S01G 112.31(17) . . ?
S01H In0I S01J 105.74(19) . . ?
S019 In0J S01B 114.72(17) . . ?
S019 In0J S01F 112.22(17) . . ?
S019 In0J S01M 106.4(2) . . ?
S01B In0J S01M 102.40(16) . . ?
S01F In0J S01B 115.39(16) . . ?
S01F In0J S01M 104.1(2) . . ?
S01C In0K S01K 112.75(18) . . ?
S01C In0K S01L 114.9(2) . . ?
S01C In0K S01N 103.77(19) . . ?
S01K In0K S01N 103.5(3) . . ?
S01L In0K S01K 114.4(2) . . ?
S01L In0K S01N 106.0(2) . . ?
In03 S00L In06 106.40(12) . . ?
In01 S00M In05 108.72(11) . . ?
In02 S00M In01 108.76(11) . . ?
In02 S00M In05 111.52(11) . . ?
In01 S00N In04 109.78(12) . . ?
In01 S00N In08 108.88(12) . . ?
In04 S00N In08 110.04(12) . . ?
In02 S00O In04 108.35(11) . . ?
In02 S00O In07 109.09(12) . . ?
In07 S00O In04 107.83(12) . . ?
In02 S00P In0B 104.92(12) . . ?
In01 S00Q In03 107.48(12) . . ?
In05 S00R In07 109.50(12) . . ?
In05 S00R In08 109.24(12) . . ?
In08 S00R In07 109.97(13) . . ?
In0A S00S In06 106.35(13) . . ?
In01 S00T In09 102.86(13) . . ?
In0A S00U In0G 110.43(14) . . ?
In0C S00U In0A 109.02(13) . . ?
In0C S00U In0G 109.82(13) . . ?
In0C S00V In06 106.07(14) . . ?
In07 S00W In0D 106.18(13) . . ?
In04 S00X In03 105.94(13) . . ?
In05 S00Y In09 105.35(13) . . ?
In02 S00Z In03 104.71(13) . . ?
In0E S010 In0C 110.19(14) . . ?
In0F S010 In0C 107.71(12) . . ?
In0F S010 In0E 109.82(14) . . ?
In04 S012 In0D 104.28(15) . . ?
In08 S013 In09 105.35(14) . . ?
In0E S014 In0H 110.19(14) . . ?
In0G S014 In0E 108.90(14) . . ?
In0G S014 In0H 109.22(14) . . ?
In0A S015 In0H 109.64(15) . . ?
In0F S015 In0A 106.78(14) . . ?
In0F S015 In0H 108.90(14) . . ?
In07 S016 In0B 103.62(13) . . ?
In08 S017 In0D 104.82(14) . . ?
In05 S018 In0B 103.71(14) . . ?
In0E S019 In0J 103.94(15) . . ?
In0E S01A In0I 104.16(13) . . ?
In0C S01B In0J 104.86(16) . . ?
In0A S01C In0K 103.69(16) . . ?
In0G S01F In0J 103.56(16) . . ?
In0F S01G In0I 106.30(16) . . ?
In0H S01H In0I 103.44(16) . . ?
In0F S01I In06 106.39(16) . . ?
In0G S01K In0K 104.60(19) . . ?
In0H S01L In0K 104.69(19) . . ?

_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_isc-29_sq
_database_code_depnum_ccdc_archive 'CCDC 2223435'
loop_
_audit_author_name
_audit_author_address
'Jin Wu'
;Soochow University
China
;
_audit_update_record             
;
2022-11-30 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;
_audit_creation_date             2022-11-29
_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         'In10 S20, 10(C7 H13 N2)'
_chemical_formula_sum            'In10 S20'
_chemical_formula_weight         1789.40
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.8083(9)
_cell_length_b                   20.6445(8)
_cell_length_c                   19.7746(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.3600(10)
_cell_angle_gamma                90
_cell_volume                     8404.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    120.02
_cell_measurement_theta_max      25.273
_cell_measurement_theta_min      2.624
_shelx_estimated_absorpt_T_max   0.721
_shelx_estimated_absorpt_T_min   0.491
_exptl_absorpt_coefficient_mu    3.186
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1126 before and 0.0665 after correction. The Ratio of minimum to maximum transmission is 0.7167. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3240
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39694
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.356
_diffrn_reflns_theta_min         2.656
_diffrn_ambient_temperature      120.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_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                4831
_reflns_number_total             7655
_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       'Bruker D8 Venture diffractrometer'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.564
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         7655
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.081
_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)+(0.0700P)²+73.6793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1691
_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 0.55145(3) 0.81343(3) 0.39499(3) 0.04702(18) Uani 1 1 d . . . . .
In02 In 0.500000 0.67594(4) 0.250000 0.0515(2) Uani 1 2 d S T P . .
In03 In 0.500000 0.95270(4) 0.250000 0.0500(2) Uani 1 2 d S T P . .
In04 In 0.36951(3) 0.81299(3) 0.28258(3) 0.05146(19) Uani 1 1 d . . . . .
In05 In 0.42539(4) 0.68398(4) 0.41811(3) 0.0627(2) Uani 1 1 d . . . . .
In06 In 0.67041(3) 0.94332(3) 0.35411(4) 0.0634(2) Uani 1 1 d . . . . .
S007 S 0.46044(9) 0.88256(10) 0.33849(10) 0.0441(5) Uani 1 1 d . . . . .
S008 S 0.59194(10) 0.74301(10) 0.30680(9) 0.0438(5) Uani 1 1 d . . . . .
S009 S 0.51350(12) 0.74702(11) 0.48081(10) 0.0551(6) Uani 1 1 d . . . . .
S00A S 0.58936(12) 1.01983(12) 0.30023(13) 0.0619(6) Uani 1 1 d . . . . .
S00B S 0.63814(11) 0.88101(12) 0.44898(12) 0.0590(6) Uani 1 1 d . . . . .
S00C S 0.33046(12) 0.74419(15) 0.36594(13) 0.0710(7) Uani 1 1 d . . . . .
S00D S 0.46437(14) 0.60784(12) 0.33712(11) 0.0669(7) Uani 1 1 d . . . . .
S00E S 0.28178(11) 0.88012(14) 0.23002(14) 0.0676(7) Uani 1 1 d . . . . .
S00F S 0.38943(16) 0.61859(16) 0.51007(14) 0.0898(10) Uani 1 1 d . . . . .
S00G S 0.76173(16) 1.01091(17) 0.4100(2) 0.1045(12) 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 S007 2.501(2) . ?
In01 S008 2.508(2) . ?
In01 S009 2.403(2) . ?
In01 S00B 2.404(2) . ?
In02 S008 2.493(2) . ?
In02 S008 2.493(2) 2_655 ?
In02 S00D 2.422(2) . ?
In02 S00D 2.422(2) 2_655 ?
In03 S007 2.501(2) . ?
In03 S007 2.501(2) 2_655 ?
In03 S00A 2.414(2) . ?
In03 S00A 2.414(2) 2_655 ?
In04 S007 2.501(2) . ?
In04 S008 2.503(2) 2_655 ?
In04 S00C 2.405(3) . ?
In04 S00E 2.405(3) . ?
In05 S009 2.435(2) . ?
In05 S00C 2.433(3) . ?
In05 S00D 2.464(3) . ?
In05 S00F 2.467(3) . ?
In06 S00A 2.440(3) . ?
In06 S00B 2.448(2) . ?
In06 S00E 2.438(3) 2_655 ?
In06 S00G 2.484(3) . ?

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
S007 In01 S008 109.22(6) . . ?
S009 In01 S007 109.62(8) . . ?
S009 In01 S008 109.78(8) . . ?
S009 In01 S00B 108.66(8) . . ?
S00B In01 S007 109.74(8) . . ?
S00B In01 S008 109.81(8) . . ?
S008 In02 S008 112.52(10) . 2_655 ?
S00D In02 S008 110.40(8) . 2_655 ?
S00D In02 S008 110.40(8) 2_655 . ?
S00D In02 S008 107.23(7) 2_655 2_655 ?
S00D In02 S008 107.23(7) . . ?
S00D In02 S00D 109.03(13) 2_655 . ?
S007 In03 S007 109.24(10) . 2_655 ?
S00A In03 S007 110.90(7) 2_655 2_655 ?
S00A In03 S007 110.90(7) . . ?
S00A In03 S007 107.94(8) . 2_655 ?
S00A In03 S007 107.94(8) 2_655 . ?
S00A In03 S00A 109.93(12) . 2_655 ?
S007 In04 S008 110.12(7) . 2_655 ?
S00C In04 S007 110.20(8) . . ?
S00C In04 S008 108.54(9) . 2_655 ?
S00E In04 S007 109.76(9) . . ?
S00E In04 S008 109.18(8) . 2_655 ?
S00E In04 S00C 109.01(9) . . ?
S009 In05 S00D 112.16(9) . . ?
S009 In05 S00F 101.76(8) . . ?
S00C In05 S009 116.59(10) . . ?
S00C In05 S00D 111.96(9) . . ?
S00C In05 S00F 106.12(11) . . ?
S00D In05 S00F 107.08(10) . . ?
S00A In06 S00B 115.20(9) . . ?
S00A In06 S00G 105.44(11) . . ?
S00B In06 S00G 103.38(11) . . ?
S00E In06 S00A 111.92(9) 2_655 . ?
S00E In06 S00B 115.24(9) 2_655 . ?
S00E In06 S00G 104.05(11) 2_655 . ?
In01 S007 In03 109.75(7) . . ?
In01 S007 In04 110.17(8) . . ?
In03 S007 In04 109.14(7) . . ?
In02 S008 In01 108.77(8) . . ?
In02 S008 In04 107.83(7) . 2_655 ?
In04 S008 In01 109.32(8) 2_655 . ?
In01 S009 In05 104.23(8) . . ?
In03 S00A In06 104.49(9) . . ?
In01 S00B In06 103.67(9) . . ?
In04 S00C In05 104.95(9) . . ?
In02 S00D In05 104.82(9) . . ?
In04 S00E In06 104.12(9) . 2_655 ?

_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_ericisc31_sq
_database_code_depnum_ccdc_archive 'CCDC 2223434'
loop_
_audit_author_name
_audit_author_address
'Jin Wu'
;Soochow University
China
;
_audit_update_record             
;
2022-11-30 deposited with the CCDC.	2023-04-03 downloaded from the CCDC.
;
_audit_creation_date             2022-11-29
_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         'In16 S33, 18(C7 H16 N)'
_chemical_formula_sum            'In16 S33'
_chemical_formula_weight         2893.50
_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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   24.9718(18)
_cell_length_b                   24.9718(18)
_cell_length_c                   21.679(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11708(2)
_cell_formula_units_Z            3.00006
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    120.04
_cell_measurement_theta_max      25.353
_cell_measurement_theta_min      2.660
_shelx_estimated_absorpt_T_max   0.733
_shelx_estimated_absorpt_T_min   0.682
_exptl_absorpt_coefficient_mu    2.758
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1303 before and 0.0947 after correction. The Ratio of minimum to maximum transmission is 0.6126. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19195
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.393
_diffrn_reflns_theta_min         2.661
_diffrn_ambient_temperature      120.04
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_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                3676
_reflns_number_total             4759
_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       'Bruker D8 Venture diffractrometer'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.341
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         4759
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0463
_refine_ls_restrained_S_all      1.056
_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)+(0.0643P)²+123.1258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1375
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(S20) \\sim Ueq, Uanis(S20) \\sim Ueq, Uanis(S20) \\sim Ueq, Uanis(S20)
\\sim Ueq, Uanis(S20) \\sim Ueq, Uanis(S20) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
2. Others
 Fixed Sof: S20(0.16667)
;
_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 0.666667 0.333333 0.73391(3) 0.02009(18) Uani 1 3 d S T P . .
In02 In 0.82923(2) 0.45660(2) 0.67245(2) 0.03892(18) Uani 1 1 d . . . . .
In03 In 0.69016(3) 0.44059(3) 0.57555(3) 0.0559(2) Uani 1 1 d . . . . .
S005 S 0.77381(6) 0.39774(7) 0.76380(7) 0.0264(3) Uani 1 1 d . . . . .
S006 S 0.666667 0.333333 0.61487(13) 0.0326(6) Uani 1 3 d S T P . .
S007 S 0.78356(10) 0.51456(10) 0.62866(12) 0.0593(6) Uani 1 1 d . . . . .
S008 S 0.60216(11) 0.45373(11) 0.59695(12) 0.0614(6) Uani 1 1 d . . . . .
S009 S 0.92875(10) 0.53914(11) 0.71327(15) 0.0745(8) Uani 1 1 d . . . . .
S00A S 0.70848(16) 0.44238(17) 0.46651(14) 0.0995(11) Uani 1 1 d . . . . .
S20 S 0.6076(9) 0.2919(9) 0.3334(9) 0.087(5) Uani 0.1667 1 d . U . . .
In1 In 0.6530(8) 0.3180(6) 0.43470(7) 0.0541(13) Uani 0.331(2) 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 S005 2.4211(14) . ?
In01 S005 2.4212(14) 2_655 ?
In01 S005 2.4212(14) 3_665 ?
In01 S006 2.581(3) . ?
In02 S005 2.4421(16) . ?
In02 S007 2.439(2) . ?
In02 S008 2.442(2) 3_665 ?
In02 S009 2.467(2) . ?
In03 S006 2.5834(11) . ?
In03 S007 2.423(3) . ?
In03 S008 2.423(2) . ?
In03 S00A 2.404(3) . ?
S00A In1 2.178(16) 3_665 ?
S00A In1 2.782(16) . ?
S00A In1 2.52(3) 2_655 ?
S20 S20 1.312(18) 17 ?
S20 S20 2.27(3) 2_655 ?
S20 S20 1.312(18) 18_545 ?
S20 S20 2.27(3) 3_665 ?
S20 In1 2.75(2) 16_655 ?
S20 In1 2.61(2) 3_665 ?
S20 In1 2.73(2) 2_655 ?
S20 In1 2.56(3) 18_545 ?
S20 In1 2.41(2) . ?
S20 In1 2.43(2) 17 ?
In1 In1 0.630(4) 3_665 ?
In1 In1 0.630(4) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S005 In01 S005 113.11(3) . 3_665 ?
S005 In01 S005 113.11(3) . 2_655 ?
S005 In01 S005 113.11(3) 3_665 2_655 ?
S005 In01 S006 105.53(4) . . ?
S005 In01 S006 105.53(4) 2_655 . ?
S005 In01 S006 105.53(4) 3_665 . ?
S005 In02 S009 104.06(8) . . ?
S007 In02 S005 112.35(7) . . ?
S007 In02 S008 114.26(9) . 3_665 ?
S007 In02 S009 102.61(9) . . ?
S008 In02 S005 114.40(7) 3_665 . ?
S008 In02 S009 107.77(9) 3_665 . ?
S007 In03 S006 105.46(6) . . ?
S007 In03 S008 113.46(9) . . ?
S008 In03 S006 109.02(6) . . ?
S00A In03 S006 106.64(10) . . ?
S00A In03 S007 110.58(11) . . ?
S00A In03 S008 111.27(10) . . ?
In01 S005 In02 106.75(6) . . ?
In01 S006 In03 109.27(6) . 3_665 ?
In01 S006 In03 109.27(6) . 2_655 ?
In01 S006 In03 109.27(6) . . ?
In03 S006 In03 109.67(6) 3_665 . ?
In03 S006 In03 109.67(6) 2_655 . ?
In03 S006 In03 109.67(6) 3_665 2_655 ?
In03 S007 In02 106.86(8) . . ?
In03 S008 In02 103.04(7) . 2_655 ?
In03 S00A In1 103.84(10) . . ?
In03 S00A In1 107.7(2) . 2_655 ?
In1 S00A In03 107.7(3) 3_665 . ?
In1 S00A In1 12.4(4) 2_655 . ?
In1 S00A In1 4.15(16) 3_665 . ?
In1 S00A In1 13.0(8) 3_665 2_655 ?
S20 S20 S20 120.00(3) 17 18_545 ?
S20 S20 S20 90.004(6) 18_545 3_665 ?
S20 S20 S20 29.998(7) 17 3_665 ?
S20 S20 S20 89.999(6) 17 2_655 ?
S20 S20 S20 30.003(7) 18_545 2_655 ?
S20 S20 S20 60.001(3) 2_655 3_665 ?
S20 S20 In1 81.3(17) 17 . ?
S20 S20 In1 68.8(14) 18_545 2_655 ?
S20 S20 In1 67.7(15) 17 3_665 ?
S20 S20 In1 75.4(17) 18_545 . ?
S20 S20 In1 75.1(15) 18_545 16_655 ?
S20 S20 In1 67.7(7) 2_655 . ?
S20 S20 In1 67.5(6) 2_655 3_665 ?
S20 S20 In1 71.2(4) 3_665 . ?
S20 S20 In1 62.1(7) 3_665 2_655 ?
S20 S20 In1 73.1(17) 17 17 ?
S20 S20 In1 57.0(4) 3_665 16_655 ?
S20 S20 In1 82.4(16) 18_545 17 ?
S20 S20 In1 82.0(15) 18_545 3_665 ?
S20 S20 In1 71.4(4) 2_655 17 ?
S20 S20 In1 77.2(15) 17 2_655 ?
S20 S20 In1 65.8(7) 3_665 17 ?
S20 S20 In1 56.7(3) 2_655 2_655 ?
S20 S20 In1 82.7(15) 17 18_545 ?
S20 S20 In1 69.8(15) 17 16_655 ?
S20 S20 In1 68.3(15) 18_545 18_545 ?
S20 S20 In1 60.4(6) 2_655 16_655 ?
S20 S20 In1 60.1(7) 2_655 18_545 ?
S20 S20 In1 69.1(6) 3_665 18_545 ?
S20 S20 In1 58.6(6) 3_665 3_665 ?
In1 S20 In1 14.18(18) 17 18_545 ?
In1 S20 In1 131.2(8) . 17 ?
In1 S20 In1 110.7(9) 3_665 16_655 ?
In1 S20 In1 107.2(6) 2_655 16_655 ?
In1 S20 In1 12.08(12) 17 16_655 ?
In1 S20 In1 12.16(13) . 2_655 ?
In1 S20 In1 119.0(7) 18_545 3_665 ?
In1 S20 In1 113.0(11) 18_545 2_655 ?
In1 S20 In1 119.3(7) . 16_655 ?
In1 S20 In1 13.32(14) 3_665 2_655 ?
In1 S20 In1 13.0(2) 18_545 16_655 ?
In1 S20 In1 13.7(3) . 3_665 ?
In1 S20 In1 125.1(12) . 18_545 ?
In1 S20 In1 122.0(13) 17 3_665 ?
In1 S20 In1 119.2(7) 17 2_655 ?
S00A In1 S00A 122.7(7) 2_655 3_665 ?
S00A In1 S00A 111.8(10) 2_655 . ?
S00A In1 S00A 102.0(4) 3_665 . ?
S00A In1 S20 86.8(8) 3_665 16_655 ?
S00A In1 S20 121.1(11) 2_655 3_665 ?
S00A In1 S20 84.3(7) 2_655 . ?
S00A In1 S20 133.3(5) 2_655 2_655 ?
S00A In1 S20 114.0(8) 3_665 3_665 ?
S00A In1 S20 103.4(5) 2_655 18_545 ?
S00A In1 S20 143.5(8) 2_655 16_655 ?
S00A In1 S20 134.6(8) 3_665 17 ?
S00A In1 S20 73.9(9) 3_665 2_655 ?
S00A In1 S20 94.1(9) 2_655 17 ?
S20 In1 S00A 127.6(5) 18_545 . ?
S20 In1 S00A 115.6(9) . . ?
S20 In1 S00A 85.3(8) 17 . ?
S20 In1 S00A 120.7(11) . 3_665 ?
S20 In1 S00A 68.0(5) 3_665 . ?
S20 In1 S00A 89.3(10) 18_545 3_665 ?
S20 In1 S00A 77.9(5) 16_655 . ?
S20 In1 S00A 105.1(5) 2_655 . ?
S20 In1 S20 31.4(3) . 18_545 ?
S20 In1 S20 29.9(4) 18_545 2_655 ?
S20 In1 S20 27.7(3) 3_665 16_655 ?
S20 In1 S20 60.7(7) . 16_655 ?
S20 In1 S20 28.5(3) 17 3_665 ?
S20 In1 S20 51.5(7) 18_545 16_655 ?
S20 In1 S20 53.7(8) . 2_655 ?
S20 In1 S20 30.4(4) . 17 ?
S20 In1 S20 54.0(7) 18_545 17 ?
S20 In1 S20 50.5(6) 17 16_655 ?
S20 In1 S20 50.4(6) 2_655 3_665 ?
S20 In1 S20 28.2(3) 2_655 16_655 ?
S20 In1 S20 52.1(7) . 3_665 ?
S20 In1 S20 60.8(7) 18_545 3_665 ?
S20 In1 S20 61.0(7) 17 2_655 ?
In1 In1 S00A 109(5) 3_665 3_665 ?
In1 In1 S00A 116(5) 3_665 2_655 ?
In1 In1 S00A 59(4) 2_655 . ?
In1 In1 S00A 51(4) 2_655 3_665 ?
In1 In1 S00A 161.3(8) 2_655 2_655 ?
In1 In1 S00A 14.5(6) 3_665 . ?
In1 In1 S20 102(2) 3_665 . ?
In1 In1 S20 113.9(7) 3_665 18_545 ?
In1 In1 S20 71(2) 3_665 17 ?
In1 In1 S20 114.2(5) 2_655 . ?
In1 In1 S20 66(2) 3_665 16_655 ?
In1 In1 S20 94(2) 3_665 2_655 ?
In1 In1 S20 101(2) 2_655 17 ?
In1 In1 S20 65(2) 2_655 2_655 ?
In1 In1 S20 94(2) 2_655 18_545 ?
In1 In1 S20 53.7(5) 3_665 3_665 ?
In1 In1 S20 54.0(6) 2_655 16_655 ?
In1 In1 S20 73(2) 2_655 3_665 ?
In1 In1 In1 59.999(10) 3_665 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
