# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_x_sq
_database_code_depnum_ccdc_archive 'CCDC 1974812'
loop_
_audit_author_name
_audit_author_address
Dalton
;Fujian Normal University
China
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Compound 1'
_chemical_name_common            'C62 H114 Cl4 In10 N16 Se16'
_chemical_melting_point          ?
_chemical_formula_moiety         (C9H17N2)6In10Se16Cl4(C4H6N2)2
_chemical_formula_sum            'C62 H114 Cl4 In10 N16 Se16'
_chemical_formula_weight         3637.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.1167 3.9932 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -1.0833 0.8881 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_H-M_alt        'P 63/m m c'
_space_group_name_Hall           '-P 6c 2c'

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

_cell_length_a                   19.7255(4)
_cell_length_b                   19.7255(4)
_cell_length_c                   31.1693(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10503.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    101.5(6)
_cell_measurement_reflns_used    40447
_cell_measurement_theta_min      2.4910
_cell_measurement_theta_max      60.7690

_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.300
_exptl_crystal_F_000             6800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    16.801
_shelx_estimated_absorpt_T_min   0.102
_shelx_estimated_absorpt_T_max   0.134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54926
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      101.5(6)
_diffrn_radiation_wavelength     1.3405
_diffrn_radiation_type           GaK\a
_diffrn_source                   'micro-focus metaljet'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            74688
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.249
_diffrn_reflns_theta_max         61.197
_diffrn_reflns_theta_full        53.543
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4489
_reflns_number_gt                4148
_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 1.171.40.59a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELX-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Diamond 3.2 (Brandenburg, 2014)'
_computing_publication_material  'Word 2019'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+280.0000P] 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         4489
_refine_ls_number_parameters     61
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.1522
_refine_ls_wR_factor_gt          0.1510
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_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 0.40275(7) 0.20138(3) 0.10974(4) 0.0601(3) Uani 1 2 d S T P . .
In2 In 0.52295(6) 0.26148(3) 0.00315(3) 0.0548(3) Uani 1 2 d S T P . .
In3 In 0.666667 0.333333 -0.09350(6) 0.0643(5) Uani 1 6 d S T P . .
In4 In 0.59517(3) 0.19033(6) 0.11403(3) 0.0498(3) Uani 1 2 d S T P . .
Se1 Se 0.38245(10) 0.19122(5) 0.02907(6) 0.0582(4) Uani 1 2 d S T P . .
Se2 Se 0.45559(7) 0.11781(7) 0.14127(4) 0.0578(3) Uani 1 1 d . . . . .
Se3 Se 0.52084(13) 0.26042(6) -0.07812(6) 0.0807(6) Uani 1 2 d S T P . .
Se4 Se 0.59322(5) 0.18644(10) 0.03025(5) 0.0536(4) Uani 1 2 d S T P . .
Se5 Se 0.666667 0.333333 0.14517(9) 0.0488(6) Uani 1 6 d S T P . .
Cl1 Cl 0.2698(3) 0.13491(14) 0.1398(2) 0.1027(19) Uani 1 2 d S T P . .
Cl2 Cl 0.666667 0.333333 -0.1726(3) 0.117(4) Uani 1 6 d S T P . .


_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 2.457(5) . ?
In1 Se1 2.538(2) . ?
In1 Se2 2.5471(14) . ?
In1 Se2 2.5471(14) 24 ?
In2 Se1 2.533(2) . ?
In2 Se3 2.533(2) . ?
In2 Se4 2.6224(12) 5_665 ?
In2 Se4 2.6225(12) . ?
In3 Cl2 2.467(10) . ?
In3 Se3 2.537(2) 3_655 ?
In3 Se3 2.537(2) 5_665 ?
In3 Se3 2.537(2) . ?
In4 Se2 2.5316(13) . ?
In4 Se2 2.5316(13) 20_655 ?
In4 Se4 2.6120(19) . ?
In4 Se5 2.6287(14) . ?

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 Se1 104.58(16) . . ?
Cl1 In1 Se2 100.39(8) . . ?
Se1 In1 Se2 115.51(4) . . ?
Cl1 In1 Se2 100.39(8) . 24 ?
Se1 In1 Se2 115.51(4) . 24 ?
Se2 In1 Se2 116.82(7) . 24 ?
Se1 In2 Se3 107.79(8) . . ?
Se1 In2 Se4 109.33(4) . 5_665 ?
Se3 In2 Se4 109.19(5) . 5_665 ?
Se1 In2 Se4 109.33(4) . . ?
Se3 In2 Se4 109.19(5) . . ?
Se4 In2 Se4 111.92(8) 5_665 . ?
Cl2 In3 Se3 100.89(6) . 3_655 ?
Cl2 In3 Se3 100.89(6) . 5_665 ?
Se3 In3 Se3 116.52(4) 3_655 5_665 ?
Cl2 In3 Se3 100.89(6) . . ?
Se3 In3 Se3 116.52(4) 3_655 . ?
Se3 In3 Se3 116.52(4) 5_665 . ?
Se2 In4 Se2 107.22(7) . 20_655 ?
Se2 In4 Se4 108.83(4) . . ?
Se2 In4 Se4 108.84(4) 20_655 . ?
Se2 In4 Se5 109.33(5) . . ?
Se2 In4 Se5 109.32(5) 20_655 . ?
Se4 In4 Se5 113.13(8) . . ?
In2 Se1 In1 100.75(7) . . ?
In4 Se2 In1 100.73(5) . . ?
In2 Se3 In3 100.08(9) . . ?
In4 Se4 In2 108.04(5) . . ?
In4 Se4 In2 108.04(5) . 3_655 ?
In2 Se4 In2 108.34(8) . 3_655 ?
In4 Se5 In4 107.18(6) 3_655 . ?
In4 Se5 In4 107.18(6) 3_655 5_665 ?
In4 Se5 In4 107.18(6) . 5_665 ?


_refine_diff_density_max         1.400
_refine_diff_density_min         -1.772
_refine_diff_density_rms         0.213



