# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_in
_database_code_depnum_ccdc_archive 'CCDC 2174581'
_audit_update_record             
;
2022-05-24 deposited with the CCDC.	2022-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H36 Cl6 In N3 O S3'
_chemical_formula_weight         686.16

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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6775(6)
_cell_length_b                   11.6645(8)
_cell_length_c                   15.0912(11)
_cell_angle_alpha                83.058(3)
_cell_angle_beta                 87.367(3)
_cell_angle_gamma                88.759(3)
_cell_volume                     1339.98(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.41

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_absorpt_coefficient_mu    1.727
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.3695
_exptl_absorpt_correction_T_max  0.8601
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25077
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         25.44
_reflns_number_total             4928
_reflns_number_gt                4432
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0965P)²+4.1251P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4928
_refine_ls_number_parameters     260
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1474
_refine_ls_wR_factor_gt          0.1415
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.078
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.0000 0.0000 0.5000 0.01111(16) Uani 1 2 d S . .
In2 In 0.5000 0.5000 1.0000 0.01214(16) Uani 1 2 d S . .
Cl1 Cl -0.19506(15) 0.04541(10) 0.62921(7) 0.0155(3) Uani 1 1 d . . .
Cl4 Cl 0.77384(15) 0.46783(10) 0.90560(8) 0.0161(3) Uani 1 1 d . . .
Cl2 Cl 0.02010(15) 0.21318(10) 0.44187(8) 0.0156(3) Uani 1 1 d . . .
Cl3 Cl 0.26404(15) 0.02298(10) 0.58945(7) 0.0150(3) Uani 1 1 d . . .
Cl5 Cl 0.47245(16) 0.70566(10) 0.92878(8) 0.0162(3) Uani 1 1 d . . .
Cl6 Cl 0.31950(15) 0.44444(10) 0.87702(7) 0.0160(3) Uani 1 1 d . . .
S1 S -0.06392(18) 0.92942(12) 0.85210(9) 0.0233(3) Uani 1 1 d . . .
S3 S 0.53272(18) 0.43531(11) 0.35111(9) 0.0223(3) Uani 1 1 d . . .
S2 S 0.3837(2) 0.03518(12) 0.85663(9) 0.0261(3) Uani 1 1 d . . .
N1 N 0.0594(6) 0.6713(4) 0.9071(3) 0.0171(9) Uani 1 1 d . . .
H1A H 0.0362 0.5936 0.9167 0.021 Uiso 1 1 calc R . .
H1E H 0.1745 0.6800 0.9191 0.021 Uiso 1 1 calc R . .
N3 N 0.4341(6) 0.1731(4) 0.4049(3) 0.0163(9) Uani 1 1 d . . .
H3A H 0.3189 0.1787 0.4238 0.020 Uiso 1 1 calc R . .
H3D H 0.4647 0.0960 0.4108 0.020 Uiso 1 1 calc R . .
O1 O 0.7822(5) 0.3189(4) 0.6269(3) 0.0321(10) Uani 1 1 d D . .
C13 C 1.0344(16) 0.4229(13) 0.6595(11) 0.144(7) Uani 1 1 d U . .
H13A H 1.1066 0.4887 0.6356 0.215 Uiso 1 1 calc R . .
H13B H 1.1066 0.3523 0.6651 0.215 Uiso 1 1 calc R . .
H13C H 0.9837 0.4357 0.7183 0.215 Uiso 1 1 calc R . .
N2 N 0.5672(6) 0.2690(4) 0.7757(3) 0.0235(10) Uani 1 1 d . . .
H2A H 0.6416 0.3082 0.7336 0.028 Uiso 1 1 calc R . .
H2D H 0.5214 0.3211 0.8119 0.028 Uiso 1 1 calc R . .
C2 C 0.0353(8) 0.7129(5) 0.8100(4) 0.0226(11) Uani 1 1 d . . .
H2B H -0.0867 0.7006 0.7952 0.027 Uiso 1 1 calc R . .
H2C H 0.1127 0.6676 0.7725 0.027 Uiso 1 1 calc R . .
C11 C 0.4511(7) 0.2195(4) 0.3086(3) 0.0207(11) Uani 1 1 d . . .
H11A H 0.3770 0.1746 0.2739 0.025 Uiso 1 1 calc R . .
H11B H 0.5736 0.2105 0.2868 0.025 Uiso 1 1 calc R . .
C10 C 0.3972(7) 0.3466(4) 0.2937(3) 0.0190(10) Uani 1 1 d . . .
H10A H 0.2743 0.3553 0.3150 0.023 Uiso 1 1 calc R . .
H10B H 0.4048 0.3736 0.2289 0.023 Uiso 1 1 calc R . .
C12 C 0.5415(7) 0.2321(4) 0.4645(3) 0.0185(10) Uani 1 1 d . . .
H12A H 0.6662 0.2247 0.4459 0.022 Uiso 1 1 calc R . .
H12B H 0.5257 0.1939 0.5265 0.022 Uiso 1 1 calc R . .
C1 C 0.0773(7) 0.8399(5) 0.7896(4) 0.0220(11) Uani 1 1 d . . .
H1C H 0.0659 0.8641 0.7249 0.026 Uiso 1 1 calc R . .
H1D H 0.1998 0.8514 0.8039 0.026 Uiso 1 1 calc R . .
C6 C 0.5558(8) 0.1098(5) 0.9024(4) 0.0257(12) Uani 1 1 d . . .
H6A H 0.5033 0.1627 0.9432 0.031 Uiso 1 1 calc R . .
H6B H 0.6296 0.0526 0.9380 0.031 Uiso 1 1 calc R . .
C9 C 0.4922(8) 0.3597(5) 0.4622(3) 0.0227(12) Uani 1 1 d . . .
H9A H 0.5612 0.3948 0.5054 0.027 Uiso 1 1 calc R . .
H9B H 0.3672 0.3675 0.4800 0.027 Uiso 1 1 calc R . .
C4 C -0.0135(8) 0.8586(5) 0.9618(4) 0.0224(11) Uani 1 1 d . . .
H4A H 0.1115 0.8689 0.9717 0.027 Uiso 1 1 calc R . .
H4B H -0.0826 0.8957 1.0078 0.027 Uiso 1 1 calc R . .
C5 C 0.6698(8) 0.1788(5) 0.8312(4) 0.0247(12) Uani 1 1 d . . .
H5A H 0.7624 0.2166 0.8602 0.030 Uiso 1 1 calc R . .
H5B H 0.7269 0.1257 0.7919 0.030 Uiso 1 1 calc R . .
C3 C -0.0521(7) 0.7315(5) 0.9722(3) 0.0203(11) Uani 1 1 d . . .
H3B H -0.0293 0.6972 1.0339 0.024 Uiso 1 1 calc R . .
H3C H -0.1767 0.7206 0.9617 0.024 Uiso 1 1 calc R . .
C8 C 0.4209(7) 0.2214(5) 0.7286(4) 0.0240(12) Uani 1 1 d . . .
H8A H 0.3625 0.2856 0.6916 0.029 Uiso 1 1 calc R . .
H8B H 0.4699 0.1670 0.6881 0.029 Uiso 1 1 calc R . .
C7 C 0.2882(8) 0.1600(5) 0.7927(4) 0.0258(12) Uani 1 1 d . . .
H7A H 0.1909 0.1352 0.7590 0.031 Uiso 1 1 calc R . .
H7B H 0.2400 0.2137 0.8339 0.031 Uiso 1 1 calc R . .
C14 C 0.8993(9) 0.4112(6) 0.6009(5) 0.0379(15) Uani 1 1 d U . .
H14A H 0.9529 0.4006 0.5414 0.045 Uiso 1 1 calc R . .
H14B H 0.8307 0.4843 0.5941 0.045 Uiso 1 1 calc R . .
H1 H 0.855(9) 0.264(5) 0.630(7) 0.08(3) Uiso 1 1 d D . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 Cl1 2.5044(11) 2_556 ?
In1 Cl1 2.5045(11) . ?
In1 Cl3 2.5230(11) . ?
In1 Cl3 2.5230(11) 2_556 ?
In1 Cl2 2.5405(12) . ?
In1 Cl2 2.5405(12) 2_556 ?
In2 Cl5 2.5161(12) . ?
In2 Cl5 2.5161(12) 2_667 ?
In2 Cl6 2.5201(12) . ?
In2 Cl6 2.5201(12) 2_667 ?
In2 Cl4 2.5319(11) . ?
In2 Cl4 2.5319(11) 2_667 ?
S1 C1 1.803(5) . ?
S1 C4 1.813(5) . ?
S3 C10 1.803(5) . ?
S3 C9 1.814(5) . ?
S2 C6 1.806(6) . ?
S2 C7 1.807(6) . ?
N1 C3 1.501(6) . ?
N1 C2 1.506(6) . ?
N1 H1A 0.9200 . ?
N1 H1E 0.9200 . ?
N3 C12 1.486(6) . ?
N3 C11 1.488(6) . ?
N3 H3A 0.9200 . ?
N3 H3D 0.9200 . ?
O1 C14 1.424(8) . ?
O1 H1 0.8400(3) . ?
C13 C14 1.413(13) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
N2 C5 1.496(7) . ?
N2 C8 1.507(7) . ?
N2 H2A 0.9200 . ?
N2 H2D 0.9200 . ?
C2 C1 1.515(7) . ?
C2 H2B 0.9900 . ?
C2 H2C 0.9900 . ?
C11 C10 1.524(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 C9 1.524(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C6 C5 1.518(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C4 C3 1.507(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C3 H3B 0.9900 . ?
C3 H3C 0.9900 . ?
C8 C7 1.504(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?

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
Cl1 In1 Cl1 180.0 2_556 . ?
Cl1 In1 Cl3 89.92(4) 2_556 . ?
Cl1 In1 Cl3 90.08(4) . . ?
Cl1 In1 Cl3 90.08(4) 2_556 2_556 ?
Cl1 In1 Cl3 89.92(4) . 2_556 ?
Cl3 In1 Cl3 180.0 . 2_556 ?
Cl1 In1 Cl2 89.10(4) 2_556 . ?
Cl1 In1 Cl2 90.89(4) . . ?
Cl3 In1 Cl2 88.12(4) . . ?
Cl3 In1 Cl2 91.88(4) 2_556 . ?
Cl1 In1 Cl2 90.90(4) 2_556 2_556 ?
Cl1 In1 Cl2 89.10(4) . 2_556 ?
Cl3 In1 Cl2 91.88(4) . 2_556 ?
Cl3 In1 Cl2 88.12(4) 2_556 2_556 ?
Cl2 In1 Cl2 180.0 . 2_556 ?
Cl5 In2 Cl5 180.0 . 2_667 ?
Cl5 In2 Cl6 87.32(4) . . ?
Cl5 In2 Cl6 92.68(4) 2_667 . ?
Cl5 In2 Cl6 92.68(4) . 2_667 ?
Cl5 In2 Cl6 87.32(4) 2_667 2_667 ?
Cl6 In2 Cl6 180.00(3) . 2_667 ?
Cl5 In2 Cl4 91.41(4) . . ?
Cl5 In2 Cl4 88.59(4) 2_667 . ?
Cl6 In2 Cl4 89.44(4) . . ?
Cl6 In2 Cl4 90.56(4) 2_667 . ?
Cl5 In2 Cl4 88.59(4) . 2_667 ?
Cl5 In2 Cl4 91.41(4) 2_667 2_667 ?
Cl6 In2 Cl4 90.56(4) . 2_667 ?
Cl6 In2 Cl4 89.44(4) 2_667 2_667 ?
Cl4 In2 Cl4 180.0 . 2_667 ?
C1 S1 C4 96.2(2) . . ?
C10 S3 C9 96.6(2) . . ?
C6 S2 C7 97.1(3) . . ?
C3 N1 C2 115.4(4) . . ?
C3 N1 H1A 108.4 . . ?
C2 N1 H1A 108.4 . . ?
C3 N1 H1E 108.4 . . ?
C2 N1 H1E 108.4 . . ?
H1A N1 H1E 107.5 . . ?
C12 N3 C11 114.8(4) . . ?
C12 N3 H3A 108.6 . . ?
C11 N3 H3A 108.6 . . ?
C12 N3 H3D 108.6 . . ?
C11 N3 H3D 108.6 . . ?
H3A N3 H3D 107.5 . . ?
C14 O1 H1 98(6) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 N2 C8 114.0(4) . . ?
C5 N2 H2A 108.8 . . ?
C8 N2 H2A 108.8 . . ?
C5 N2 H2D 108.8 . . ?
C8 N2 H2D 108.8 . . ?
H2A N2 H2D 107.7 . . ?
N1 C2 C1 110.7(4) . . ?
N1 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2B C2 H2C 108.1 . . ?
N3 C11 C10 111.4(4) . . ?
N3 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
N3 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C10 S3 112.0(4) . . ?
C11 C10 H10A 109.2 . . ?
S3 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
S3 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N3 C12 C9 111.8(4) . . ?
N3 C12 H12A 109.2 . . ?
C9 C12 H12A 109.2 . . ?
N3 C12 H12B 109.2 . . ?
C9 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C2 C1 S1 112.4(4) . . ?
C2 C1 H1C 109.1 . . ?
S1 C1 H1C 109.1 . . ?
C2 C1 H1D 109.1 . . ?
S1 C1 H1D 109.1 . . ?
H1C C1 H1D 107.9 . . ?
C5 C6 S2 113.0(4) . . ?
C5 C6 H6A 109.0 . . ?
S2 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
S2 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C12 C9 S3 110.8(4) . . ?
C12 C9 H9A 109.5 . . ?
S3 C9 H9A 109.5 . . ?
C12 C9 H9B 109.5 . . ?
S3 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C3 C4 S1 112.2(4) . . ?
C3 C4 H4A 109.2 . . ?
S1 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
S1 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
N2 C5 C6 112.0(5) . . ?
N2 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
N2 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N1 C3 C4 110.5(4) . . ?
N1 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3B C3 H3C 108.1 . . ?
C7 C8 N2 112.4(5) . . ?
C7 C8 H8A 109.1 . . ?
N2 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
N2 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C8 C7 S2 111.2(4) . . ?
C8 C7 H7A 109.4 . . ?
S2 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
S2 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C13 C14 O1 116.1(8) . . ?
C13 C14 H14A 108.3 . . ?
O1 C14 H14A 108.3 . . ?
C13 C14 H14B 108.3 . . ?
O1 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.44
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         4.450
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.222
