# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_wky_sq
_database_code_depnum_ccdc_archive 'CCDC 1977843'
loop_
_audit_author_name
_audit_author_address
'Kai-Yao Wang'
;Tianjin University of Technology
China
;
_audit_update_record             
;
2020-01-15 deposited with the CCDC.	2020-02-14 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         ?
_chemical_formula_sum            'C12 H48 In6 N6 S12'
_chemical_formula_weight         1350.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.7420(2)
_cell_length_b                   14.4225(3)
_cell_length_c                   28.1311(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.409(2)
_cell_angle_gamma                90
_cell_volume                     3945.54(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9998
_cell_measurement_theta_min      3.4130
_cell_measurement_theta_max      78.2610

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.273
_exptl_crystal_F_000             2592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    33.637
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.02662
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27422
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         7.425
_diffrn_reflns_theta_max         74.485
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8031
_reflns_number_gt                6664
_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       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1512P)²+81.3427P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8031
_refine_ls_number_parameters     244
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0920
_refine_ls_wR_factor_ref         0.2691
_refine_ls_wR_factor_gt          0.2606
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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
In1 In 0.23957(10) 0.39754(7) 0.15799(4) 0.0416(3) Uani 1 1 d . . . . .
In2 In 0.38552(9) 0.47045(6) 0.27931(3) 0.0385(3) Uani 1 1 d . . . . .
In3 In 0.58088(10) 0.29805(7) 0.20099(4) 0.0480(3) Uani 1 1 d . . . . .
In4 In -0.05560(10) 0.20439(7) 0.17620(4) 0.0439(3) Uani 1 1 d . . . . .
In5 In 0.31947(10) 0.12938(7) 0.14066(3) 0.0425(3) Uani 1 1 d . . . . .
In6 In 0.07622(15) 0.26567(10) 0.05742(4) 0.0653(4) Uani 1 1 d . . . . .
S1 S 0.2949(6) 0.1808(4) 0.05692(15) 0.0636(11) Uani 1 1 d . . . . .
S2 S 0.8263(4) 0.3385(3) 0.2063(3) 0.0789(18) Uani 1 1 d . . . . .
S3 S -0.0983(6) 0.1694(3) 0.09237(18) 0.0738(14) Uani 1 1 d . . . . .
S4 S 0.4814(5) 0.4127(4) 0.1445(2) 0.087(2) Uani 1 1 d . . . . .
S5 S -0.0008(7) 0.2848(5) -0.02822(18) 0.0900(18) Uani 1 1 d . . . . .
S6 S 0.0867(7) 0.4249(4) 0.08792(18) 0.0794(17) Uani 1 1 d . . . . .
S7 S 0.1953(3) 0.2399(2) 0.19160(12) 0.0379(7) Uani 1 1 d . . . . .
S8 S 0.1875(4) 0.5006(3) 0.22316(13) 0.0442(8) Uani 1 1 d . . . . .
S9 S 0.2830(4) 0.4751(3) 0.35682(14) 0.0495(8) Uani 1 1 d . . . . .
S10 S 0.4912(4) 0.3140(3) 0.28029(15) 0.0473(8) Uani 1 1 d . . . . .
S11 S 0.5595(4) 0.1372(3) 0.17148(16) 0.0499(9) Uani 1 1 d . . . . .
S12 S 0.5752(4) 0.5776(3) 0.26702(15) 0.0488(9) Uani 1 1 d . . . . .
N1 N 0.2880(18) 0.7065(10) 0.1889(6) 0.063(4) Uani 1 1 d . . . . .
H1A H 0.2153 0.7288 0.2029 0.094 Uiso 1 1 calc R U . . .
H1B H 0.3089 0.6506 0.2007 0.094 Uiso 1 1 calc R U . . .
H1C H 0.3592 0.7445 0.1944 0.094 Uiso 1 1 calc R U . . .
N2 N -0.1345(14) 0.5659(12) 0.2100(6) 0.063(4) Uani 1 1 d D . . . .
H2A H -0.0490 0.5491 0.2191 0.095 Uiso 1 1 calc R U . . .
H2B H -0.1620 0.6104 0.2292 0.095 Uiso 1 1 calc R U . . .
H2C H -0.1901 0.5172 0.2116 0.095 Uiso 1 1 calc R U . . .
N3 N 0.761(2) 0.4282(14) 0.3341(7) 0.079(5) Uani 1 1 d . . . . .
H3A H 0.6858 0.4530 0.3195 0.118 Uiso 1 1 calc R U . . .
H3B H 0.8335 0.4629 0.3287 0.118 Uiso 1 1 calc R U . . .
H3C H 0.7730 0.3712 0.3229 0.118 Uiso 1 1 calc R U . . .
C1 C 0.257(3) 0.6995(16) 0.1394(7) 0.077(6) Uani 1 1 d . . . . .
H1D H 0.1769 0.6600 0.1345 0.092 Uiso 1 1 calc R U . . .
H1E H 0.2310 0.7607 0.1277 0.092 Uiso 1 1 calc R U . . .
C2 C 0.358(4) 0.666(2) 0.1113(11) 0.122(12) Uani 1 1 d . . . . .
H2D H 0.3230 0.6650 0.0786 0.183 Uiso 1 1 calc R U . . .
H2E H 0.4369 0.7056 0.1145 0.183 Uiso 1 1 calc R U . . .
H2F H 0.3826 0.6044 0.1213 0.183 Uiso 1 1 calc R U . . .
C3 C -0.138(3) 0.599(2) 0.1626(8) 0.115(10) Uani 1 1 d D . . . .
H3D H -0.0731 0.6501 0.1620 0.138 Uiso 1 1 calc R U . . .
H3E H -0.1031 0.5502 0.1431 0.138 Uiso 1 1 calc R U . . .
C4 C -0.259(5) 0.630(5) 0.1400(18) 0.27(4) Uani 1 1 d D . . . .
H4A H -0.2414 0.6497 0.1083 0.409 Uiso 1 1 calc R U . . .
H4B H -0.3245 0.5803 0.1384 0.409 Uiso 1 1 calc R U . . .
H4C H -0.2942 0.6808 0.1574 0.409 Uiso 1 1 calc R U . . .
C5 C 0.744(6) 0.424(3) 0.3836(12) 0.157(17) Uani 1 1 d . . . . .
H5A H 0.6603 0.3889 0.3873 0.189 Uiso 1 1 calc R U . . .
H5B H 0.7249 0.4868 0.3934 0.189 Uiso 1 1 calc R U . . .
C6 C 0.843(9) 0.388(6) 0.419(2) 0.35(7) Uani 1 1 d . . . . .
H6A H 0.8066 0.3931 0.4497 0.526 Uiso 1 1 calc R U . . .
H6B H 0.8610 0.3243 0.4119 0.526 Uiso 1 1 calc R U . . .
H6C H 0.9262 0.4233 0.4181 0.526 Uiso 1 1 calc R U . . .


_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 S4 2.418(5) . ?
In1 S6 2.431(5) . ?
In1 S8 2.437(4) . ?
In1 S7 2.510(4) . ?
In2 S12 2.449(4) . ?
In2 S9 2.452(4) . ?
In2 S8 2.459(4) . ?
In2 S10 2.480(4) . ?
In3 S4 2.452(5) . ?
In3 S10 2.454(4) . ?
In3 S2 2.457(4) . ?
In3 S11 2.468(4) . ?
In4 S3 2.423(5) . ?
In4 S2 2.428(4) 1_455 ?
In4 S12 2.443(4) 2_545 ?
In4 S7 2.509(3) . ?
In5 S9 2.442(4) 2_545 ?
In5 S11 2.448(4) . ?
In5 S1 2.468(4) . ?
In5 S7 2.503(3) . ?
In6 S3 2.447(6) . ?
In6 S6 2.451(5) . ?
In6 S1 2.458(5) . ?
In6 S5 2.496(5) . ?
S2 In4 2.428(4) 1_655 ?
S9 In5 2.442(4) 2 ?
S12 In4 2.443(4) 2 ?
N1 C1 1.41(3) . ?
N2 C3 1.417(17) . ?
N3 C5 1.41(4) . ?
C1 C2 1.38(3) . ?
C3 C4 1.373(19) . ?
C5 C6 1.43(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S4 In1 S6 114.5(2) . . ?
S4 In1 S8 108.1(2) . . ?
S6 In1 S8 111.48(16) . . ?
S4 In1 S7 109.37(13) . . ?
S6 In1 S7 109.98(17) . . ?
S8 In1 S7 102.77(12) . . ?
S12 In2 S9 117.32(14) . . ?
S12 In2 S8 111.57(14) . . ?
S9 In2 S8 102.77(14) . . ?
S12 In2 S10 105.02(13) . . ?
S9 In2 S10 101.86(13) . . ?
S8 In2 S10 118.53(13) . . ?
S4 In3 S10 112.17(17) . . ?
S4 In3 S2 103.00(19) . . ?
S10 In3 S2 108.69(19) . . ?
S4 In3 S11 113.2(2) . . ?
S10 In3 S11 111.49(13) . . ?
S2 In3 S11 107.80(14) . . ?
S3 In4 S2 116.6(2) . 1_455 ?
S3 In4 S12 117.68(16) . 2_545 ?
S2 In4 S12 108.13(18) 1_455 2_545 ?
S3 In4 S7 108.64(18) . . ?
S2 In4 S7 104.73(13) 1_455 . ?
S12 In4 S7 98.80(12) 2_545 . ?
S9 In5 S11 114.55(14) 2_545 . ?
S9 In5 S1 106.56(17) 2_545 . ?
S11 In5 S1 111.13(17) . . ?
S9 In5 S7 110.56(13) 2_545 . ?
S11 In5 S7 104.60(13) . . ?
S1 In5 S7 109.43(14) . . ?
S3 In6 S6 114.0(2) . . ?
S3 In6 S1 110.05(19) . . ?
S6 In6 S1 116.8(2) . . ?
S3 In6 S5 105.9(2) . . ?
S6 In6 S5 103.8(2) . . ?
S1 In6 S5 105.1(2) . . ?
In6 S1 In5 100.31(16) . . ?
In4 S2 In3 105.63(17) 1_655 . ?
In4 S3 In6 100.92(17) . . ?
In1 S4 In3 100.90(16) . . ?
In1 S6 In6 98.20(17) . . ?
In5 S7 In4 105.69(13) . . ?
In5 S7 In1 105.15(12) . . ?
In4 S7 In1 107.89(12) . . ?
In1 S8 In2 100.65(13) . . ?
In5 S9 In2 103.85(14) 2 . ?
In3 S10 In2 104.19(14) . . ?
In5 S11 In3 102.84(13) . . ?
In4 S12 In2 106.90(14) 2 . ?
C2 C1 N1 118(3) . . ?
C4 C3 N2 121(3) . . ?
N3 C5 C6 126(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A S10 0.89 2.43 3.291(17) 163.5 2
N1 H1B S8 0.89 2.56 3.289(15) 139.2 .
N2 H2A S8 0.89 2.40 3.275(14) 166.1 .
N2 H2B S11 0.89 2.94 3.523(17) 125.0 2
N2 H2B S12 0.89 2.87 3.337(14) 114.4 1_455
N2 H2C S2 0.89 2.59 3.303(18) 138.1 1_455
N3 H3A S10 0.89 2.93 3.379(19) 113.1 .
N3 H3A S12 0.89 2.53 3.326(19) 149.9 .
N3 H3B S11 0.89 2.72 3.496(19) 146.2 2_655
C2 H2F S4 0.96 2.99 3.94(3) 174.1 .
C3 H3D S10 0.97 2.95 3.73(4) 138.7 2
C5 H5B S3 0.97 2.94 3.89(5) 164.7 2

_refine_diff_density_max         5.504
_refine_diff_density_min         -2.941
_refine_diff_density_rms         0.347



