# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2168127'
loop_
_audit_author_name
_audit_author_address
'Ana Maria Rodriguez'
;Universidad de Castilla la Mancha
Spain
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2023-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H50 Cl4 In2 N8 O2, 2(C H2 Cl2)'
_chemical_formula_sum            'C34 H54 Cl8 In2 N8 O2'
_chemical_formula_weight         1120.09

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'
O O 0.0106 0.0060 '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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

_cell_length_a                   14.946(4)
_cell_length_b                   15.760(4)
_cell_length_c                   19.285(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4542.7(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    245(2)
_cell_measurement_reflns_used    4850
_cell_measurement_theta_min      2.476
_cell_measurement_theta_max      23.667

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_F_000             2256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    1.526
_shelx_estimated_absorpt_T_min   0.771
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_process_details   SADABS

_exptl_special_details           ?


_diffrn_ambient_temperature      245(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector, APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30162
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.476
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4651
_reflns_number_gt                3505
_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.
 
 _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       'APEX3 v. 2016.1.0 (Bruker AXS, 2016)'
_computing_cell_refinement       'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_data_reduction        'Bruker SAINT V8.37 (Bruker AXS Inc. 2016)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'OLEX2 (Dolomanov 2009)'
_computing_publication_material  'OLEX2 (Dolomanov 2009)'



_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)+(0.0686P)²+9.1550P] 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         4651
_refine_ls_number_parameters     251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1405
_refine_ls_wR_factor_gt          0.1275
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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 0.35154(3) 0.29810(2) 0.42576(2) 0.02528(14) Uani 1 1 d . . . . .
Cl1 Cl 0.50134(9) 0.25448(10) 0.45457(7) 0.0368(3) Uani 1 1 d . . . . .
Cl2 Cl 0.36960(11) 0.30487(10) 0.30143(7) 0.0385(4) Uani 1 1 d . . . . .
N1 N 0.3722(3) 0.4402(3) 0.4338(2) 0.0294(10) Uani 1 1 d . . . . .
N2 N 0.3145(3) 0.4863(3) 0.4728(2) 0.0285(10) Uani 1 1 d . . . . .
N3 N 0.3245(3) 0.3276(3) 0.5445(2) 0.0278(10) Uani 1 1 d . . . . .
N4 N 0.2639(3) 0.3908(3) 0.5573(2) 0.0269(10) Uani 1 1 d . . . . .
O1 O 0.2104(2) 0.3265(2) 0.42552(17) 0.0247(8) Uani 1 1 d . . . . .
C1 C 0.3423(4) 0.5676(4) 0.4793(3) 0.0372(14) Uani 1 1 d . . . . .
C2 C 0.4204(4) 0.5730(4) 0.4427(3) 0.0412(15) Uani 1 1 d . . . . .
H2 H 0.455970 0.621007 0.437775 0.049 Uiso 1 1 calc R U . . .
C3 C 0.4370(4) 0.4929(4) 0.4140(3) 0.0342(13) Uani 1 1 d . . . . .
C4 C 0.2948(5) 0.6332(4) 0.5197(4) 0.0546(19) Uani 1 1 d . . . . .
H4A H 0.333979 0.680458 0.527541 0.082 Uiso 1 1 calc R U . . .
H4B H 0.276326 0.609866 0.563368 0.082 Uiso 1 1 calc R U . . .
H4C H 0.243120 0.651871 0.494323 0.082 Uiso 1 1 calc R U . . .
C5 C 0.5115(4) 0.4665(4) 0.3702(3) 0.0475(17) Uani 1 1 d . . . . .
H5A H 0.490443 0.457574 0.323708 0.071 Uiso 1 1 calc R U . . .
H5B H 0.536356 0.414639 0.387822 0.071 Uiso 1 1 calc R U . . .
H5C H 0.556606 0.509813 0.370142 0.071 Uiso 1 1 calc R U . . .
C6 C 0.2541(4) 0.4036(4) 0.6271(3) 0.0320(13) Uani 1 1 d . . . . .
C7 C 0.3086(4) 0.3459(4) 0.6587(3) 0.0357(14) Uani 1 1 d . . . . .
H7 H 0.315573 0.338101 0.706153 0.043 Uiso 1 1 calc R U . . .
C8 C 0.3521(4) 0.3003(4) 0.6059(3) 0.0308(12) Uani 1 1 d . . . . .
C9 C 0.1924(5) 0.4676(4) 0.6562(3) 0.0463(17) Uani 1 1 d . . . . .
H9A H 0.176327 0.451836 0.702660 0.069 Uiso 1 1 calc R U . . .
H9B H 0.139469 0.470615 0.628119 0.069 Uiso 1 1 calc R U . . .
H9C H 0.221267 0.522043 0.656800 0.069 Uiso 1 1 calc R U . . .
C10 C 0.4177(4) 0.2320(4) 0.6156(3) 0.0371(14) Uani 1 1 d . . . . .
H10A H 0.477081 0.255006 0.612633 0.056 Uiso 1 1 calc R U . . .
H10B H 0.409734 0.189923 0.580155 0.056 Uiso 1 1 calc R U . . .
H10C H 0.409213 0.206536 0.660301 0.056 Uiso 1 1 calc R U . . .
C11 C 0.2365(4) 0.4471(3) 0.5018(3) 0.0265(12) Uani 1 1 d . . . . .
H11 H 0.201695 0.492628 0.523461 0.032 Uiso 1 1 calc R U . . .
C12 C 0.1734(4) 0.4030(3) 0.4502(3) 0.0258(11) Uani 1 1 d . . . . .
H12 H 0.120386 0.386774 0.477054 0.031 Uiso 1 1 calc R U . . .
C13 C 0.1384(4) 0.4613(4) 0.3905(3) 0.0326(13) Uani 1 1 d . . . . .
C14 C 0.2090(5) 0.4837(4) 0.3371(3) 0.0434(16) Uani 1 1 d . . . . .
H14A H 0.251599 0.522035 0.357225 0.065 Uiso 1 1 calc R U . . .
H14B H 0.181001 0.510263 0.297882 0.065 Uiso 1 1 calc R U . . .
H14C H 0.239034 0.432990 0.322324 0.065 Uiso 1 1 calc R U . . .
C15 C 0.0637(4) 0.4156(4) 0.3529(3) 0.0459(16) Uani 1 1 d . . . . .
H15A H 0.087444 0.366541 0.329794 0.069 Uiso 1 1 calc R U . . .
H15B H 0.037384 0.453007 0.319307 0.069 Uiso 1 1 calc R U . . .
H15C H 0.019019 0.398279 0.385678 0.069 Uiso 1 1 calc R U . . .
C16 C 0.0989(5) 0.5422(4) 0.4225(3) 0.0470(16) Uani 1 1 d . . . . .
H16A H 0.058196 0.527050 0.458999 0.070 Uiso 1 1 calc R U . . .
H16B H 0.067538 0.573623 0.387536 0.070 Uiso 1 1 calc R U . . .
H16C H 0.146314 0.576387 0.441157 0.070 Uiso 1 1 calc R U . . .
C17 C 0.4014(6) 0.7320(6) 0.2189(5) 0.078(3) Uani 1 1 d . . . . .
H17A H 0.464528 0.741817 0.210570 0.094 Uiso 1 1 calc R U . . .
H17B H 0.374746 0.714927 0.175213 0.094 Uiso 1 1 calc R U . . .
Cl3 Cl 0.3913(2) 0.65068(19) 0.27561(15) 0.1002(9) Uani 1 1 d . . . . .
Cl4 Cl 0.3553(3) 0.8226(2) 0.2431(3) 0.177(2) 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
In1 O1 2.156(4) . ?
In1 O1 2.171(4) 2 ?
In1 N1 2.267(5) . ?
In1 N3 2.371(4) . ?
In1 Cl1 2.4072(16) . ?
In1 Cl2 2.4152(15) . ?
N1 C3 1.332(7) . ?
N1 N2 1.355(6) . ?
N2 C1 1.353(7) . ?
N2 C11 1.433(7) . ?
N3 C8 1.326(7) . ?
N3 N4 1.368(6) . ?
N4 C6 1.369(6) . ?
N4 C11 1.451(6) . ?
O1 C12 1.410(6) . ?
C1 C2 1.367(9) . ?
C1 C4 1.476(9) . ?
C2 C3 1.400(9) . ?
C3 C5 1.458(8) . ?
C6 C7 1.364(8) . ?
C6 C9 1.478(8) . ?
C7 C8 1.405(8) . ?
C8 C10 1.468(8) . ?
C11 C12 1.536(7) . ?
C12 C13 1.564(8) . ?
C13 C15 1.514(8) . ?
C13 C14 1.515(8) . ?
C13 C16 1.534(8) . ?
C17 Cl4 1.653(9) . ?
C17 Cl3 1.692(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
O1 In1 O1 76.70(15) . 2 ?
O1 In1 N1 85.91(15) . . ?
O1 In1 N1 162.19(15) 2 . ?
O1 In1 N3 78.14(14) . . ?
O1 In1 N3 96.13(14) 2 . ?
N1 In1 N3 76.30(15) . . ?
O1 In1 Cl1 165.84(10) . . ?
O1 In1 Cl1 98.00(10) 2 . ?
N1 In1 Cl1 98.03(12) . . ?
N3 In1 Cl1 89.53(12) . . ?
O1 In1 Cl2 95.63(10) . . ?
O1 In1 Cl2 94.90(9) 2 . ?
N1 In1 Cl2 90.53(11) . . ?
N3 In1 Cl2 165.70(12) . . ?
Cl1 In1 Cl2 97.92(5) . . ?
C3 N1 N2 106.8(5) . . ?
C3 N1 In1 134.1(4) . . ?
N2 N1 In1 118.7(3) . . ?
C1 N2 N1 111.3(5) . . ?
C1 N2 C11 128.5(5) . . ?
N1 N2 C11 120.2(4) . . ?
C8 N3 N4 106.3(4) . . ?
C8 N3 In1 138.2(4) . . ?
N4 N3 In1 115.5(3) . . ?
N3 N4 C6 110.9(4) . . ?
N3 N4 C11 119.9(4) . . ?
C6 N4 C11 127.3(5) . . ?
C12 O1 In1 124.1(3) . . ?
C12 O1 In1 127.2(3) . 2 ?
In1 O1 In1 103.30(15) . 2 ?
N2 C1 C2 105.9(5) . . ?
N2 C1 C4 124.4(6) . . ?
C2 C1 C4 129.8(6) . . ?
C1 C2 C3 107.5(5) . . ?
N1 C3 C2 108.6(5) . . ?
N1 C3 C5 122.9(6) . . ?
C2 C3 C5 128.5(6) . . ?
C7 C6 N4 106.0(5) . . ?
C7 C6 C9 131.2(5) . . ?
N4 C6 C9 122.8(5) . . ?
C6 C7 C8 107.1(5) . . ?
N3 C8 C7 109.7(5) . . ?
N3 C8 C10 124.1(5) . . ?
C7 C8 C10 126.3(5) . . ?
N2 C11 N4 108.7(4) . . ?
N2 C11 C12 116.3(4) . . ?
N4 C11 C12 112.0(4) . . ?
O1 C12 C11 111.4(4) . . ?
O1 C12 C13 112.6(4) . . ?
C11 C12 C13 114.6(4) . . ?
C15 C13 C14 107.4(5) . . ?
C15 C13 C16 107.7(5) . . ?
C14 C13 C16 110.4(5) . . ?
C15 C13 C12 108.6(5) . . ?
C14 C13 C12 113.9(5) . . ?
C16 C13 C12 108.6(5) . . ?
Cl4 C17 Cl3 115.8(5) . . ?

_refine_diff_density_max         1.060
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.149



