# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2489745'
loop_
_audit_author_name
_audit_author_address
'Veronika I. Komlyagina'
;NIIC SBRAS
Russia
;
_audit_update_record             
;
2025-11-13 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H7 Cl4 In N4 O'
_chemical_formula_sum            'C7 H7 Cl4 In N4 O'
_chemical_formula_weight         419.79

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      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                   9.1643(4)
_cell_length_b                   12.6992(7)
_cell_length_c                   11.5642(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.336(2)
_cell_angle_gamma                90
_cell_volume                     1297.91(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6728
_cell_measurement_theta_min      2.4305
_cell_measurement_theta_max      29.0611

_exptl_crystal_description       blocks
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.148
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.631
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6338
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_details      
;
Data collection was performed by Kochelakov V. Danil in XRD Facility of NIIC SB RAS.
;
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_reflns_number            14830
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.431
_diffrn_reflns_theta_max         29.157
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3508
_reflns_number_gt                3034
_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_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_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)+(0.0150P)²+0.8122P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3508
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0520
_refine_ls_wR_factor_gt          0.0499
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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
In01 In 0.54680(2) 0.73363(2) 0.53407(2) 0.01648(5) Uani 1 1 d . . . . .
N1 N 0.3580(2) 0.56509(16) 0.64873(18) 0.0195(4) Uani 1 1 d . . . . .
Cl02 Cl 0.60720(7) 0.83159(5) 0.72439(5) 0.02274(13) Uani 1 1 d . . . . .
N2 N 0.3359(2) 0.83150(16) 0.46573(18) 0.0194(4) Uani 1 1 d . . . . .
Cl03 Cl 0.70874(6) 0.58368(5) 0.59755(5) 0.02217(12) Uani 1 1 d . . . . .
N3 N 0.2054(2) 0.79605(16) 0.48820(17) 0.0185(4) Uani 1 1 d . . . . .
Cl04 Cl 0.68961(7) 0.83774(5) 0.42876(6) 0.02772(14) Uani 1 1 d . . . . .
Cl05 Cl 0.26424(8) 0.40878(6) 0.75055(7) 0.03502(16) Uani 1 1 d . . . . .
O006 O 0.4475(2) 0.64052(15) 0.36431(16) 0.0220(4) Uani 1 1 d . . . . .
H1 H 0.366(3) 0.653(2) 0.330(3) 0.033 Uiso 1 1 d . U . . .
H1A H 0.452(3) 0.579(3) 0.367(3) 0.033 Uiso 1 1 d . U . . .
N007 N 0.3408(2) 0.65608(15) 0.58716(17) 0.0172(4) Uani 1 1 d . . . . .
C00B C 0.2072(3) 0.70163(19) 0.5507(2) 0.0185(5) Uani 1 1 d . . . . .
C00C C 0.0897(3) 0.8657(2) 0.4439(2) 0.0240(5) Uani 1 1 d . . . . .
H00C H -0.012178 0.858707 0.447688 0.029 Uiso 1 1 calc R U . . .
C00D C 0.0754(3) 0.6602(2) 0.5738(2) 0.0235(5) Uani 1 1 d . . . . .
H00D H -0.020036 0.694014 0.546130 0.028 Uiso 1 1 calc R U . . .
C00E C 0.2366(3) 0.52533(19) 0.6723(2) 0.0210(5) Uani 1 1 d . . . . .
C00F C 0.0920(3) 0.5693(2) 0.6378(2) 0.0245(5) Uani 1 1 d . . . . .
H00F H 0.008720 0.536976 0.658171 0.029 Uiso 1 1 calc R U . . .
C00G C 0.3008(3) 0.92220(19) 0.4088(2) 0.0239(5) Uani 1 1 d . . . . .
H00G H 0.370038 0.965239 0.381904 0.029 Uiso 1 1 calc R U . . .
C00H C 0.1478(3) 0.9461(2) 0.3938(2) 0.0262(6) Uani 1 1 d . . . . .
H00H H 0.095327 1.006623 0.355896 0.031 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
In01 N2 2.258(2) . ?
In01 O006 2.2660(18) . ?
In01 N007 2.3500(19) . ?
In01 Cl04 2.4056(6) . ?
In01 Cl03 2.4064(6) . ?
In01 Cl02 2.4604(6) . ?
N1 C00E 1.315(3) . ?
N1 N007 1.344(3) . ?
N2 C00G 1.323(3) . ?
N2 N3 1.366(3) . ?
N3 C00C 1.372(3) . ?
N3 C00B 1.398(3) . ?
Cl05 C00E 1.718(2) . ?
O006 H1 0.76(3) . ?
O006 H1A 0.78(3) . ?
N007 C00B 1.319(3) . ?
C00B C00D 1.406(3) . ?
C00C C00H 1.351(4) . ?
C00C H00C 0.9500 . ?
C00D C00F 1.358(4) . ?
C00D H00D 0.9500 . ?
C00E C00F 1.395(3) . ?
C00F H00F 0.9500 . ?
C00G C00H 1.400(4) . ?
C00G H00G 0.9500 . ?
C00H H00H 0.9500 . ?

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
N2 In01 O006 82.74(7) . . ?
N2 In01 N007 69.50(7) . . ?
O006 In01 N007 80.88(7) . . ?
N2 In01 Cl04 92.88(5) . . ?
O006 In01 Cl04 89.76(5) . . ?
N007 In01 Cl04 160.85(5) . . ?
N2 In01 Cl03 160.77(5) . . ?
O006 In01 Cl03 85.72(5) . . ?
N007 In01 Cl03 93.55(5) . . ?
Cl04 In01 Cl03 102.43(2) . . ?
N2 In01 Cl02 90.23(5) . . ?
O006 In01 Cl02 169.29(5) . . ?
N007 In01 Cl02 89.11(5) . . ?
Cl04 In01 Cl02 98.69(2) . . ?
Cl03 In01 Cl02 98.77(2) . . ?
C00E N1 N007 116.9(2) . . ?
C00G N2 N3 105.8(2) . . ?
C00G N2 In01 136.56(17) . . ?
N3 N2 In01 117.62(14) . . ?
N2 N3 C00C 110.22(19) . . ?
N2 N3 C00B 119.32(19) . . ?
C00C N3 C00B 130.4(2) . . ?
In01 O006 H1 117(2) . . ?
In01 O006 H1A 119(2) . . ?
H1 O006 H1A 105(3) . . ?
C00B N007 N1 121.0(2) . . ?
C00B N007 In01 118.34(15) . . ?
N1 N007 In01 120.59(14) . . ?
N007 C00B N3 115.1(2) . . ?
N007 C00B C00D 123.2(2) . . ?
N3 C00B C00D 121.7(2) . . ?
C00H C00C N3 107.1(2) . . ?
C00H C00C H00C 126.4 . . ?
N3 C00C H00C 126.4 . . ?
C00F C00D C00B 116.3(2) . . ?
C00F C00D H00D 121.9 . . ?
C00B C00D H00D 121.9 . . ?
N1 C00E C00F 125.4(2) . . ?
N1 C00E Cl05 115.15(19) . . ?
C00F C00E Cl05 119.49(19) . . ?
C00D C00F C00E 117.2(2) . . ?
C00D C00F H00F 121.4 . . ?
C00E C00F H00F 121.4 . . ?
N2 C00G C00H 110.7(2) . . ?
N2 C00G H00G 124.6 . . ?
C00H C00G H00G 124.6 . . ?
C00C C00H C00G 106.2(2) . . ?
C00C C00H H00H 126.9 . . ?
C00G C00H H00H 126.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00G N2 N3 C00C 0.3(3) . . . . ?
In01 N2 N3 C00C 178.32(15) . . . . ?
C00G N2 N3 C00B -178.5(2) . . . . ?
In01 N2 N3 C00B -0.5(3) . . . . ?
C00E N1 N007 C00B -1.2(3) . . . . ?
C00E N1 N007 In01 -178.26(16) . . . . ?
N1 N007 C00B N3 179.70(19) . . . . ?
In01 N007 C00B N3 -3.2(3) . . . . ?
N1 N007 C00B C00D 0.7(4) . . . . ?
In01 N007 C00B C00D 177.81(18) . . . . ?
N2 N3 C00B N007 2.5(3) . . . . ?
C00C N3 C00B N007 -176.1(2) . . . . ?
N2 N3 C00B C00D -178.5(2) . . . . ?
C00C N3 C00B C00D 2.9(4) . . . . ?
N2 N3 C00C C00H -0.4(3) . . . . ?
C00B N3 C00C C00H 178.3(2) . . . . ?
N007 C00B C00D C00F 0.5(4) . . . . ?
N3 C00B C00D C00F -178.5(2) . . . . ?
N007 N1 C00E C00F 0.6(4) . . . . ?
N007 N1 C00E Cl05 179.73(16) . . . . ?
C00B C00D C00F C00E -1.0(4) . . . . ?
N1 C00E C00F C00D 0.5(4) . . . . ?
Cl05 C00E C00F C00D -178.6(2) . . . . ?
N3 N2 C00G C00H -0.1(3) . . . . ?
In01 N2 C00G C00H -177.54(17) . . . . ?
N3 C00C C00H C00G 0.3(3) . . . . ?
N2 C00G C00H C00C -0.1(3) . . . . ?

_refine_diff_density_max         0.524
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.103


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2489746'
loop_
_audit_author_name
_audit_author_address
'Veronika I. Komlyagina'
;NIIC SBRAS
Russia
;
_audit_update_record             
;
2025-11-13 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Cl4.19 In1.05 N8, 0.952(Cl4 In)'
_chemical_formula_sum            'C18 H18 Cl8 In2 N8'
_chemical_formula_weight         859.64

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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   17.0936(4)
_cell_length_b                   12.9476(3)
_cell_length_c                   13.3085(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.0450(10)
_cell_angle_gamma                90
_cell_volume                     2945.45(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9994
_cell_measurement_theta_min      2.1942
_cell_measurement_theta_max      28.1677

_exptl_crystal_description       plates
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    2.317
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6049
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_details      
;
Data collection was performed by Yudin N. Vasily in XRD Facility of NIIC SB RAS.
;
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_reflns_number            49293
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.973
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7326
_reflns_number_gt                6057
_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_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_refine_special_details          
;
Disordering of the InCl4 fragment with occupancies of 
0.95/0.05 is observed
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0218P)²+5.5454P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7326
_refine_ls_number_parameters     357
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0716
_refine_ls_wR_factor_gt          0.0679
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.049
_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
In2A In 0.17926(4) 0.72867(3) 0.25143(4) 0.02254(11) Uani 0.952(2) 1 d . . P A
1
Cl5A Cl 0.13804(8) 0.73682(10) 0.08252(9) 0.0389(3) Uani 0.952(2) 1 d . . P A 1
Cl6A Cl 0.17942(7) 0.89678(7) 0.31660(7) 0.0369(3) Uani 0.952(2) 1 d . . P A 1
Cl7A Cl 0.31063(6) 0.67503(9) 0.25387(8) 0.0429(3) Uani 0.952(2) 1 d . . P A 1
Cl8A Cl 0.10456(9) 0.60657(11) 0.33764(13) 0.0480(4) Uani 0.952(2) 1 d . . P A
1
In2B In 0.1558(7) 0.7367(11) 0.2623(10) 0.054(4) Uani 0.048(2) 1 d D . P A 2
Cl5B Cl 0.145(2) 0.727(3) 0.092(2) 0.110(10) Uani 0.048(2) 1 d D . P A 2
Cl6B Cl 0.090(2) 0.878(2) 0.319(2) 0.110(10) Uani 0.048(2) 1 d D . P A 2
Cl7B Cl 0.2851(19) 0.754(3) 0.304(2) 0.110(10) Uani 0.048(2) 1 d D . P A 2
Cl8B Cl 0.107(2) 0.592(3) 0.334(3) 0.110(10) Uani 0.048(2) 1 d D . P A 2
In01 In 0.30450(2) 0.28643(2) 0.30638(2) 0.02017(7) Uani 1 1 d . . . . .
N1 N 0.23137(17) 0.3839(2) 0.1951(2) 0.0277(6) Uani 1 1 d . . . . .
N2 N 0.38440(17) 0.3762(2) 0.2015(2) 0.0281(6) Uani 1 1 d . . . . .
Cl03 Cl 0.38492(6) 0.20038(7) 0.42854(7) 0.0336(2) Uani 1 1 d . . . . .
N3 N 0.34748(18) 0.4427(2) 0.1346(2) 0.0270(6) Uani 1 1 d . . . . .
Cl04 Cl 0.47376(5) 0.63423(7) 0.44873(8) 0.0357(2) Uani 1 1 d . . . . .
N4 N 0.15257(18) 0.3716(2) 0.1960(2) 0.0323(7) Uani 1 1 d . . . . .
N5 N 0.38119(16) 0.4855(2) 0.4006(2) 0.0246(6) Uani 1 1 d . . . . .
Cl07 Cl 0.27987(7) 0.14069(8) 0.20197(8) 0.0444(3) Uani 1 1 d . . . . .
Cl08 Cl 0.01240(6) 0.40536(8) 0.13525(9) 0.0464(3) Uani 1 1 d . . . . .
N00B N 0.19244(16) 0.3896(2) 0.4656(2) 0.0204(5) Uani 1 1 d . . . . .
N00C N 0.31373(16) 0.4314(2) 0.4048(2) 0.0213(6) Uani 1 1 d . . . . .
N00D N 0.19483(16) 0.3052(2) 0.4017(2) 0.0227(6) Uani 1 1 d . . . . .
C00J C 0.1198(2) 0.3962(3) 0.5116(3) 0.0251(7) Uani 1 1 d . . . . .
C00K C 0.25726(19) 0.4556(2) 0.4690(2) 0.0208(6) Uani 1 1 d . . . . .
C00L C 0.3873(2) 0.5662(3) 0.4596(3) 0.0251(7) Uani 1 1 d . . . . .
C00M C 0.0770(2) 0.3161(3) 0.4747(3) 0.0302(8) Uani 1 1 d . . . . .
H00M H 0.024593 0.299679 0.492185 0.036 Uiso 1 1 calc R U . . .
C00N C 0.1127(2) 0.4182(3) 0.1264(3) 0.0335(8) Uani 1 1 d . . . . .
C00O C 0.2666(2) 0.4363(3) 0.1239(3) 0.0268(7) Uani 1 1 d . . . . .
C00P C 0.2634(2) 0.5403(3) 0.5336(3) 0.0269(7) Uani 1 1 d . . . . .
H00P H 0.222863 0.557394 0.579396 0.032 Uiso 1 1 calc R U . . .
C00Q C 0.1242(2) 0.2620(3) 0.4064(3) 0.0266(7) Uani 1 1 d . . . . .
C00R C 0.1017(2) 0.1729(3) 0.3426(3) 0.0374(9) Uani 1 1 d . . . . .
H00A H 0.086082 0.197724 0.275967 0.056 Uiso 1 1 calc R U . . .
H00B H 0.057793 0.136263 0.373736 0.056 Uiso 1 1 calc R U . . .
H00C H 0.146301 0.125872 0.335952 0.056 Uiso 1 1 calc R U . . .
C00S C 0.0956(2) 0.4746(3) 0.5849(3) 0.0327(8) Uani 1 1 d . . . . .
H00D H 0.101224 0.543465 0.555257 0.049 Uiso 1 1 calc R U . . .
H00E H 0.128581 0.469479 0.644974 0.049 Uiso 1 1 calc R U . . .
H00F H 0.040810 0.463150 0.603498 0.049 Uiso 1 1 calc R U . . .
C00T C 0.3304(2) 0.5972(3) 0.5278(3) 0.0296(8) Uani 1 1 d . . . . .
H00T H 0.337999 0.656189 0.569200 0.036 Uiso 1 1 calc R U . . .
C00U C 0.2245(2) 0.4820(3) 0.0453(3) 0.0357(9) Uani 1 1 d . . . . .
H00U H 0.250372 0.517166 -0.007788 0.043 Uiso 1 1 calc R U . . .
C00V C 0.4592(2) 0.4049(3) 0.2024(3) 0.0358(9) Uani 1 1 d . . . . .
C00W C 0.4005(2) 0.5120(3) 0.0946(3) 0.0376(9) Uani 1 1 d . . . . .
C00X C 0.4709(2) 0.4887(3) 0.1372(3) 0.0389(9) Uani 1 1 d . . . . .
H00X H 0.519094 0.522923 0.124962 0.047 Uiso 1 1 calc R U . . .
C00Y C 0.1461(3) 0.4744(3) 0.0479(3) 0.0401(10) Uani 1 1 d . . . . .
H00Y H 0.114470 0.506148 -0.002044 0.048 Uiso 1 1 calc R U . . .
C00Z C 0.5179(2) 0.3510(4) 0.2644(3) 0.0485(11) Uani 1 1 d . . . . .
H00G H 0.500023 0.280467 0.278025 0.073 Uiso 1 1 calc R U . . .
H00H H 0.524774 0.388065 0.327963 0.073 Uiso 1 1 calc R U . . .
H00I H 0.567795 0.348684 0.228313 0.073 Uiso 1 1 calc R U . . .
C010 C 0.3818(3) 0.5951(3) 0.0209(4) 0.0569(14) Uani 1 1 d . . . . .
H01A H 0.367116 0.563866 -0.043556 0.085 Uiso 1 1 calc R U . . .
H01B H 0.427722 0.639252 0.011472 0.085 Uiso 1 1 calc R U . . .
H01C H 0.338131 0.636645 0.046194 0.085 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
In2A Cl8A 2.3342(12) . ?
In2A Cl6A 2.3430(10) . ?
In2A Cl7A 2.3506(12) . ?
In2A Cl5A 2.3577(12) . ?
In2B Cl8B 2.26(3) . ?
In2B Cl5B 2.27(3) . ?
In2B Cl6B 2.28(3) . ?
In2B Cl7B 2.29(3) . ?
Cl6B Cl08 1.88(3) 2 ?
In01 N2 2.273(3) . ?
In01 N00D 2.277(3) . ?
In01 N00C 2.294(3) . ?
In01 N1 2.312(3) . ?
In01 Cl07 2.3807(9) . ?
In01 Cl03 2.4023(9) . ?
N1 C00O 1.312(4) . ?
N1 N4 1.357(4) . ?
N2 C00V 1.332(5) . ?
N2 N3 1.390(4) . ?
N3 C00W 1.383(5) . ?
N3 C00O 1.392(5) . ?
Cl04 C00L 1.727(3) . ?
N4 C00N 1.298(5) . ?
N5 C00L 1.311(4) . ?
N5 N00C 1.351(4) . ?
Cl08 C00N 1.726(4) . ?
N00B N00D 1.385(4) . ?
N00B C00J 1.387(4) . ?
N00B C00K 1.401(4) . ?
N00C C00K 1.327(4) . ?
N00D C00Q 1.332(4) . ?
C00J C00M 1.361(5) . ?
C00J C00S 1.468(5) . ?
C00K C00P 1.396(4) . ?
C00L C00T 1.390(5) . ?
C00M C00Q 1.404(5) . ?
C00M H00M 0.9500 . ?
C00N C00Y 1.396(6) . ?
C00O C00U 1.400(5) . ?
C00P C00T 1.364(5) . ?
C00P H00P 0.9500 . ?
C00Q C00R 1.483(5) . ?
C00R H00A 0.9800 . ?
C00R H00B 0.9800 . ?
C00R H00C 0.9800 . ?
C00S H00D 0.9800 . ?
C00S H00E 0.9800 . ?
C00S H00F 0.9800 . ?
C00T H00T 0.9500 . ?
C00U C00Y 1.345(6) . ?
C00U H00U 0.9500 . ?
C00V C00X 1.404(6) . ?
C00V C00Z 1.473(6) . ?
C00W C00X 1.364(6) . ?
C00W C010 1.490(6) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Z H00G 0.9800 . ?
C00Z H00H 0.9800 . ?
C00Z H00I 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?

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
Cl8A In2A Cl6A 116.60(5) . . ?
Cl8A In2A Cl7A 108.43(5) . . ?
Cl6A In2A Cl7A 105.58(4) . . ?
Cl8A In2A Cl5A 109.62(5) . . ?
Cl6A In2A Cl5A 108.16(4) . . ?
Cl7A In2A Cl5A 108.13(5) . . ?
Cl8B In2B Cl5B 110.0(7) . . ?
Cl8B In2B Cl6B 110.1(7) . . ?
Cl5B In2B Cl6B 109.5(7) . . ?
Cl8B In2B Cl7B 109.7(7) . . ?
Cl5B In2B Cl7B 108.9(7) . . ?
Cl6B In2B Cl7B 108.7(7) . . ?
Cl08 Cl6B In2B 136.1(18) 2 . ?
N2 In01 N00D 141.51(10) . . ?
N2 In01 N00C 83.76(10) . . ?
N00D In01 N00C 69.57(10) . . ?
N2 In01 N1 69.66(11) . . ?
N00D In01 N1 81.58(10) . . ?
N00C In01 N1 87.48(10) . . ?
N2 In01 Cl07 98.79(8) . . ?
N00D In01 Cl07 105.33(7) . . ?
N00C In01 Cl07 173.59(7) . . ?
N1 In01 Cl07 87.91(8) . . ?
N2 In01 Cl03 107.99(8) . . ?
N00D In01 Cl03 98.26(7) . . ?
N00C In01 Cl03 87.36(7) . . ?
N1 In01 Cl03 174.55(8) . . ?
Cl07 In01 Cl03 97.37(4) . . ?
C00O N1 N4 121.6(3) . . ?
C00O N1 In01 119.8(2) . . ?
N4 N1 In01 117.8(2) . . ?
C00V N2 N3 105.6(3) . . ?
C00V N2 In01 135.6(3) . . ?
N3 N2 In01 115.9(2) . . ?
C00W N3 N2 110.6(3) . . ?
C00W N3 C00O 130.6(3) . . ?
N2 N3 C00O 118.6(3) . . ?
C00N N4 N1 117.4(3) . . ?
C00L N5 N00C 117.1(3) . . ?
C00N Cl08 Cl6B 163.7(10) . 2_545 ?
N00D N00B C00J 110.3(3) . . ?
N00D N00B C00K 118.5(3) . . ?
C00J N00B C00K 131.0(3) . . ?
C00K N00C N5 121.7(3) . . ?
C00K N00C In01 120.7(2) . . ?
N5 N00C In01 117.3(2) . . ?
C00Q N00D N00B 106.0(3) . . ?
C00Q N00D In01 136.7(2) . . ?
N00B N00D In01 116.81(19) . . ?
C00M C00J N00B 106.0(3) . . ?
C00M C00J C00S 128.0(3) . . ?
N00B C00J C00S 126.1(3) . . ?
N00C C00K C00P 121.8(3) . . ?
N00C C00K N00B 114.2(3) . . ?
C00P C00K N00B 124.0(3) . . ?
N5 C00L C00T 124.5(3) . . ?
N5 C00L Cl04 115.1(3) . . ?
C00T C00L Cl04 120.4(3) . . ?
C00J C00M C00Q 107.8(3) . . ?
C00J C00M H00M 126.1 . . ?
C00Q C00M H00M 126.1 . . ?
N4 C00N C00Y 124.2(4) . . ?
N4 C00N Cl08 115.3(3) . . ?
C00Y C00N Cl08 120.5(3) . . ?
N1 C00O N3 114.4(3) . . ?
N1 C00O C00U 121.4(4) . . ?
N3 C00O C00U 124.1(3) . . ?
C00T C00P C00K 116.9(3) . . ?
C00T C00P H00P 121.5 . . ?
C00K C00P H00P 121.5 . . ?
N00D C00Q C00M 110.0(3) . . ?
N00D C00Q C00R 122.3(3) . . ?
C00M C00Q C00R 127.6(3) . . ?
C00Q C00R H00A 109.5 . . ?
C00Q C00R H00B 109.5 . . ?
H00A C00R H00B 109.5 . . ?
C00Q C00R H00C 109.5 . . ?
H00A C00R H00C 109.5 . . ?
H00B C00R H00C 109.5 . . ?
C00J C00S H00D 109.5 . . ?
C00J C00S H00E 109.5 . . ?
H00D C00S H00E 109.5 . . ?
C00J C00S H00F 109.5 . . ?
H00D C00S H00F 109.5 . . ?
H00E C00S H00F 109.5 . . ?
C00P C00T C00L 117.9(3) . . ?
C00P C00T H00T 121.1 . . ?
C00L C00T H00T 121.1 . . ?
C00Y C00U C00O 117.5(4) . . ?
C00Y C00U H00U 121.3 . . ?
C00O C00U H00U 121.3 . . ?
N2 C00V C00X 110.3(4) . . ?
N2 C00V C00Z 121.8(4) . . ?
C00X C00V C00Z 127.9(4) . . ?
C00X C00W N3 105.9(3) . . ?
C00X C00W C010 128.5(4) . . ?
N3 C00W C010 125.6(4) . . ?
C00W C00X C00V 107.6(4) . . ?
C00W C00X H00X 126.2 . . ?
C00V C00X H00X 126.2 . . ?
C00U C00Y C00N 117.8(4) . . ?
C00U C00Y H00Y 121.1 . . ?
C00N C00Y H00Y 121.1 . . ?
C00V C00Z H00G 109.5 . . ?
C00V C00Z H00H 109.5 . . ?
H00G C00Z H00H 109.5 . . ?
C00V C00Z H00I 109.5 . . ?
H00G C00Z H00I 109.5 . . ?
H00H C00Z H00I 109.5 . . ?
C00W C010 H01A 109.5 . . ?
C00W C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C00W C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00V N2 N3 C00W 0.2(4) . . . . ?
In01 N2 N3 C00W 164.0(2) . . . . ?
C00V N2 N3 C00O -175.1(3) . . . . ?
In01 N2 N3 C00O -11.3(4) . . . . ?
C00O N1 N4 C00N -3.5(5) . . . . ?
In01 N1 N4 C00N -172.9(3) . . . . ?
C00L N5 N00C C00K -3.0(4) . . . . ?
C00L N5 N00C In01 -177.7(2) . . . . ?
C00J N00B N00D C00Q 1.4(3) . . . . ?
C00K N00B N00D C00Q -174.4(3) . . . . ?
C00J N00B N00D In01 174.5(2) . . . . ?
C00K N00B N00D In01 -1.3(3) . . . . ?
N00D N00B C00J C00M -0.7(4) . . . . ?
C00K N00B C00J C00M 174.5(3) . . . . ?
N00D N00B C00J C00S 179.3(3) . . . . ?
C00K N00B C00J C00S -5.6(5) . . . . ?
N5 N00C C00K C00P 2.0(5) . . . . ?
In01 N00C C00K C00P 176.5(2) . . . . ?
N5 N00C C00K N00B -178.1(3) . . . . ?
In01 N00C C00K N00B -3.6(4) . . . . ?
N00D N00B C00K N00C 3.1(4) . . . . ?
C00J N00B C00K N00C -171.7(3) . . . . ?
N00D N00B C00K C00P -176.9(3) . . . . ?
C00J N00B C00K C00P 8.3(5) . . . . ?
N00C N5 C00L C00T 2.3(5) . . . . ?
N00C N5 C00L Cl04 -178.5(2) . . . . ?
N00B C00J C00M C00Q -0.3(4) . . . . ?
C00S C00J C00M C00Q 179.8(3) . . . . ?
N1 N4 C00N C00Y 4.1(5) . . . . ?
N1 N4 C00N Cl08 -176.7(3) . . . . ?
Cl6B Cl08 C00N N4 14(4) 2_545 . . . ?
Cl6B Cl08 C00N C00Y -167(3) 2_545 . . . ?
N4 N1 C00O N3 179.3(3) . . . . ?
In01 N1 C00O N3 -11.5(4) . . . . ?
N4 N1 C00O C00U 0.0(5) . . . . ?
In01 N1 C00O C00U 169.2(3) . . . . ?
C00W N3 C00O N1 -159.2(3) . . . . ?
N2 N3 C00O N1 15.0(4) . . . . ?
C00W N3 C00O C00U 20.1(6) . . . . ?
N2 N3 C00O C00U -165.8(3) . . . . ?
N00C C00K C00P C00T -0.1(5) . . . . ?
N00B C00K C00P C00T 180.0(3) . . . . ?
N00B N00D C00Q C00M -1.6(4) . . . . ?
In01 N00D C00Q C00M -172.6(2) . . . . ?
N00B N00D C00Q C00R 175.7(3) . . . . ?
In01 N00D C00Q C00R 4.6(5) . . . . ?
C00J C00M C00Q N00D 1.2(4) . . . . ?
C00J C00M C00Q C00R -175.9(3) . . . . ?
C00K C00P C00T C00L -0.7(5) . . . . ?
N5 C00L C00T C00P -0.4(5) . . . . ?
Cl04 C00L C00T C00P -179.6(3) . . . . ?
N1 C00O C00U C00Y 3.0(5) . . . . ?
N3 C00O C00U C00Y -176.2(3) . . . . ?
N3 N2 C00V C00X 0.0(4) . . . . ?
In01 N2 C00V C00X -159.0(3) . . . . ?
N3 N2 C00V C00Z -179.3(3) . . . . ?
In01 N2 C00V C00Z 21.8(6) . . . . ?
N2 N3 C00W C00X -0.2(4) . . . . ?
C00O N3 C00W C00X 174.3(3) . . . . ?
N2 N3 C00W C010 -179.6(4) . . . . ?
C00O N3 C00W C010 -5.1(6) . . . . ?
N3 C00W C00X C00V 0.2(4) . . . . ?
C010 C00W C00X C00V 179.5(4) . . . . ?
N2 C00V C00X C00W -0.1(5) . . . . ?
C00Z C00V C00X C00W 179.1(4) . . . . ?
C00O C00U C00Y C00N -2.4(6) . . . . ?
N4 C00N C00Y C00U -1.1(6) . . . . ?
Cl08 C00N C00Y C00U 179.7(3) . . . . ?

_refine_diff_density_max         0.907
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.100


_exptl_crystal_preparation       Luminescent
