# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_20231115d-lj_auto
_database_code_depnum_ccdc_archive 'CCDC 2536239'
loop_
_audit_author_name
_audit_author_address
'Binbin Luo'
;Guangxi University
China
;
_audit_update_record             
;
2026-03-08 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;
_audit_creation_date             2025-04-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 In, C8 H11 N8'
_chemical_formula_sum            'C8 H11 Cl6 In N8'
_chemical_formula_weight         546.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N In Cl'
_chemical_oxdiff_usercomment     DIC-1Day
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'
Cl Cl 0.3639 0.7018 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5807(5)
_cell_length_b                   7.7002(5)
_cell_length_c                   8.0615(5)
_cell_angle_alpha                76.577(5)
_cell_angle_beta                 72.818(5)
_cell_angle_gamma                87.744(5)
_cell_volume                     437.08(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3915
_cell_measurement_temperature    297.98(10)
_cell_measurement_theta_max      69.4160
_cell_measurement_theta_min      5.8840
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   0.095
_exptl_absorpt_coefficient_mu    19.345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             266
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5764
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.703
_diffrn_reflns_theta_min         5.905
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     15.00  67.00   0.50    0.50    --    0.00  57.00-180.00  104
  2  ω    -87.00 -39.00   0.50    0.50    --    0.00 -38.00  60.00   96
  3  ω     46.00  75.00   0.50    0.50    --    0.00  57.00  60.00   58
  4  ω    -21.00  11.00   0.50    0.50    --    0.00  57.00-180.00   64
  5  ω    -33.00  62.00   0.50    0.50    --    0.00  77.00-120.00  190
  6  ω    -33.00  27.00   0.50    0.50    --    0.00 -38.00  60.00  120
  7  ω      2.00  29.00   0.50    0.50    --    0.00  57.00  60.00   54
  8  ω     61.00 123.00   0.50    0.50    --   86.80 -82.00 -30.00  124
  9  ω     -2.00  23.00   0.50    0.50    --   86.80 -82.00 -30.00   50
 10  ω     58.00 175.00   0.50    0.50    --   86.80  57.00  26.39  234
 11  ω     50.00  85.00   0.50    0.50    --   86.80  82.00 -60.00   70
 12  ω     50.00  76.00   0.50    0.50    --   86.80  82.00   0.00   52
 13  ω     50.00  88.00   0.50    0.50    --   86.80  82.00 -30.00   76
 14  ω    118.00 145.00   0.50    0.50    --   86.80  82.00 -30.00   54
 15  ω     87.00 176.00   0.50    0.50    --   86.80  82.00  60.00  178
 16  ω     51.00  78.00   0.50    0.50    --   86.80  82.00  60.00   54
 17  ω     76.00 110.00   0.50    0.50    --   86.80 -45.00 150.00   68
 18  ω     70.00 173.00   0.50    0.50    --   86.80  61.00-120.00  206
 19  ω     61.00 101.00   0.50    0.50    --   86.80 -77.00 -90.00   80
 20  ω     53.00 117.00   0.50    0.50    --   86.80  77.00  30.00  128
 21  ω     52.00  78.00   0.50    0.50    --   86.80  77.00 150.00   52
 22  ω    117.00 167.00   0.50    0.50    --   86.80  77.00 150.00  100
 23  ω     58.00  83.00   0.50    0.50    --   86.80  61.00-180.00   50
 24  ω    100.00 126.00   0.50    0.50    --   86.80  82.00 -60.00   52
 25  ω     85.00 123.00   0.50    0.50    --   86.80 -82.00 150.00   76
 26  ω     45.00 118.00   0.50    0.50    --   86.80 -82.00  90.00  146
 27  ω     72.00 112.00   0.50    0.50    --   86.80 -61.00 120.00   80
 28  ω     51.00  76.00   0.50    0.50    --   86.80  82.00 -90.00   50
 29  ω     50.00 123.00   0.50    0.50    --   86.80  82.00-120.00  146
 30  ω     70.00 118.00   0.50    0.50    --   86.80  61.00  90.00   96
 31  ω     20.00  62.00   0.50    0.50    --   86.80 -82.00 150.00   84
 32  ω     -2.00  60.00   0.50    0.50    --   86.80 -61.00 120.00  124
 33  ω     -2.00 115.00   0.50    0.50    --   86.80 -61.00 -60.00  234
 34  ω     50.00  77.00   0.50    0.50    --   86.80  82.00  30.00   54
 35  ω     58.00 103.00   0.50    0.50    --   86.80  45.00   0.00   90
 36  ω    107.00 133.00   0.50    0.50    --   86.80  45.00   0.00   52
 37  ω     53.00  78.00   0.50    0.50    --   86.80  77.00-180.00   50
 38  ω     53.00  90.00   0.50    0.50    --   86.80  77.00-150.00   74
 39  ω     53.00  78.00   0.50    0.50    --   86.80  77.00  90.00   50
 40  ω     53.00  90.00   0.50    0.50    --   86.80  77.00 120.00   74
 41  ω    129.00 155.00   0.50    0.50    --   86.80  77.00 120.00   52
 42  ω     50.00  77.00   0.50    0.50    --   86.80  82.00  90.00   54
 43  ω     50.00  87.00   0.50    0.50    --   86.80  82.00-180.00   74
 44  ω      0.00  42.00   0.50    0.50    --   86.80 -82.00  90.00   84
 45  ω     59.00 109.00   0.50    0.50    --   86.80  45.00-180.00  100
 46  ω    136.00 162.00   0.50    0.50    --   86.80  45.00-180.00   52
 47  ω     -1.00  72.00   0.50    0.50    --   86.80 -45.00 150.00  146
 48  ω     58.00 115.00   0.50    0.50    --   86.80  52.00 -56.29  114
 49  ω     60.00 173.00   0.50    0.50    --   86.80  48.00-169.67  226
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1023664000
_diffrn_orient_matrix_UB_12      0.0997683000
_diffrn_orient_matrix_UB_13      -0.1312854000
_diffrn_orient_matrix_UB_21      0.1819121000
_diffrn_orient_matrix_UB_22      0.0981188000
_diffrn_orient_matrix_UB_23      -0.1216528000
_diffrn_orient_matrix_UB_31      0.0414856000
_diffrn_orient_matrix_UB_32      -0.1508907000
_diffrn_orient_matrix_UB_33      -0.1011484000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1393
_reflns_number_total             1576
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.980
_refine_diff_density_min         -3.209
_refine_diff_density_rms         0.242
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         1576
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0697
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1626P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.1979
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(N9) \\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(C00D) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N8) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(N0) \\sim Ueq, Uanis(C00C)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N007) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C008)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
2. Others
 Sof(N007)=Sof(H007)=Sof(N5)=Sof(H5)=Sof(C1)=Sof(H1)=Sof(C008)=Sof(H008)=1-
 FVAR(1)
 Sof(N8)=Sof(H8)=Sof(C00C)=Sof(H00C)=Sof(C4)=Sof(H4)=Sof(N0)=Sof(H0)=FVAR(1)
 Fixed Sof: N1(0.5) C00D(0.5) N10(0.5) N9(0.5) H9(0.5) C2(0.5) N2(0.5)
 H2A(0.5) H2B(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N007(H007), N5(H5), C1(H1), C008(H008), N8(H8), C00C(H00C), N9(H9), C4(H4),
 N0(H0)
3.b X=CH2 refined with riding coordinates:
 N2(H2A,H2B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.000000 1.000000 0.500000 0.0349(4) Uani 1 2 d S . P . .
Cl02 Cl 0.0463(3) 0.6711(2) 0.5839(2) 0.0384(5) Uani 1 1 d . . . . .
Cl03 Cl 0.2342(3) 1.0669(3) 0.6451(3) 0.0482(6) Uani 1 1 d . . . . .
Cl04 Cl -0.2501(3) 0.9781(3) 0.7864(3) 0.0480(6) Uani 1 1 d . . . . .
N007 N 0.594(3) 0.368(4) 0.731(3) 0.042(5) Uani 0.59(5) 1 d . U P A 2
H007 H 0.674545 0.289186 0.705417 0.050 Uiso 0.59(5) 1 calc R U P A 2
N5 N 0.623(2) 0.547(4) 0.668(2) 0.049(5) Uani 0.59(5) 1 d . U P A 2
H5 H 0.722457 0.600627 0.593626 0.059 Uiso 0.59(5) 1 calc R U P A 2
C1 C 0.465(5) 0.627(3) 0.742(3) 0.045(5) Uani 0.59(5) 1 d . U P A 2
H1 H 0.446598 0.748949 0.729192 0.054 Uiso 0.59(5) 1 calc R U P A 2
C006 C 0.3339(12) 0.4859(13) 0.8451(11) 0.046(2) Uani 1 1 d . . . . .
C008 C 0.420(4) 0.331(3) 0.841(4) 0.040(6) Uani 0.59(5) 1 d . U P A 2
H008 H 0.368529 0.218647 0.902909 0.048 Uiso 0.59(5) 1 calc R U P A 2
N8 N 0.582(6) 0.612(5) 0.703(4) 0.056(8) Uani 0.41(5) 1 d . U P A 1
H8 H 0.662731 0.698888 0.658695 0.068 Uiso 0.41(5) 1 calc R U P A 1
C00C C 0.399(8) 0.626(6) 0.778(6) 0.067(12) Uani 0.41(5) 1 d . U P A 1
H00C H 0.335995 0.731714 0.775952 0.080 Uiso 0.41(5) 1 calc R U P A 1
N1 N 0.003(4) 0.531(2) 1.008(3) 0.029(4) Uani 0.5 1 d . U P A -1
C00D C -0.168(2) 0.444(2) 1.0482(19) 0.032(3) Uani 0.5 1 d . U P A -1
N10 N -0.152(3) 0.299(2) 0.992(2) 0.041(4) Uani 0.5 1 d . U P A -1
N9 N 0.034(3) 0.291(2) 0.912(2) 0.038(4) Uani 0.5 1 d . U P A -1
H9 H 0.084262 0.207049 0.861557 0.045 Uiso 0.5 1 calc R U P A -1
C2 C 0.126(2) 0.4287(18) 0.9201(18) 0.030(3) Uani 0.5 1 d . U P A -1
N2 N 0.048(4) 0.687(2) 1.045(3) 0.046(5) Uani 0.5 1 d . U P A -1
H2A H 0.161437 0.724040 1.011985 0.055 Uiso 0.5 1 calc R U P A -1
H2B H -0.037208 0.746893 1.102153 0.055 Uiso 0.5 1 calc R U P A -1
C4 C 0.460(6) 0.346(5) 0.799(5) 0.039(9) Uani 0.41(5) 1 d . U P A 1
H4 H 0.435856 0.223972 0.826491 0.047 Uiso 0.41(5) 1 calc R U P A 1
N0 N 0.615(4) 0.434(6) 0.710(4) 0.042(7) Uani 0.41(5) 1 d . U P A 1
H0 H 0.718571 0.389032 0.663383 0.051 Uiso 0.41(5) 1 calc R U P A 1


_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 Cl02 2.5039(17) 2_576 ?
In01 Cl02 2.5039(17) . ?
In01 Cl03 2.523(2) . ?
In01 Cl03 2.523(2) 2_576 ?
In01 Cl04 2.4926(19) 2_576 ?
In01 Cl04 2.4926(19) . ?
N007 H007 0.8600 . ?
N007 N5 1.36(2) . ?
N007 C008 1.35(3) . ?
N5 H5 0.8600 . ?
N5 C1 1.36(3) . ?
C1 H1 0.9300 . ?
C1 C006 1.43(3) . ?
C006 C008 1.33(3) . ?
C006 C00C 1.14(5) . ?
C006 C2 1.553(17) . ?
C006 C4 1.45(4) . ?
C008 H008 0.9300 . ?
N8 H8 0.8600 . ?
N8 C00C 1.35(5) . ?
N8 N0 1.38(4) . ?
C00C H00C 0.9300 . ?
N1 C00D 1.40(3) . ?
N1 C2 1.34(3) . ?
N1 N2 1.38(2) . ?
C00D N10 1.29(2) . ?
N10 N9 1.37(2) . ?
N9 H9 0.8600 . ?
N9 C2 1.32(2) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
C4 H4 0.9300 . ?
C4 N0 1.30(4) . ?
N0 H0 0.8600 . ?

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
Cl02 In01 Cl02 180.0 2_576 . ?
Cl02 In01 Cl03 88.28(7) 2_576 . ?
Cl02 In01 Cl03 91.72(7) 2_576 2_576 ?
Cl02 In01 Cl03 91.72(7) . . ?
Cl02 In01 Cl03 88.28(7) . 2_576 ?
Cl03 In01 Cl03 180.00(7) 2_576 . ?
Cl04 In01 Cl02 90.13(6) 2_576 2_576 ?
Cl04 In01 Cl02 89.87(6) 2_576 . ?
Cl04 In01 Cl02 89.87(6) . 2_576 ?
Cl04 In01 Cl02 90.13(6) . . ?
Cl04 In01 Cl03 89.85(8) 2_576 . ?
Cl04 In01 Cl03 89.85(8) . 2_576 ?
Cl04 In01 Cl03 90.15(8) 2_576 2_576 ?
Cl04 In01 Cl03 90.15(8) . . ?
Cl04 In01 Cl04 180.0 . 2_576 ?
N5 N007 H007 125.0 . . ?
C008 N007 H007 125.0 . . ?
C008 N007 N5 110.1(17) . . ?
N007 N5 H5 126.3 . . ?
N007 N5 C1 107.5(16) . . ?
C1 N5 H5 126.3 . . ?
N5 C1 H1 126.9 . . ?
N5 C1 C006 106.3(16) . . ?
C006 C1 H1 126.9 . . ?
C008 C006 C1 107.9(17) . . ?
C00C C006 C2 129(3) . . ?
C00C C006 C4 112(3) . . ?
C4 C006 C2 115.7(19) . . ?
N007 C008 H008 126.0 . . ?
C006 C008 N007 108.0(19) . . ?
C006 C008 H008 126.0 . . ?
C00C N8 H8 126.4 . . ?
C00C N8 N0 107(3) . . ?
N0 N8 H8 126.4 . . ?
C006 C00C N8 109(4) . . ?
C006 C00C H00C 125.3 . . ?
N8 C00C H00C 125.3 . . ?
C2 N1 C00D 104.8(13) . . ?
C2 N1 N2 124(2) . . ?
N2 N1 C00D 131(2) . . ?
N10 C00D N1 111.9(15) . . ?
C00D N10 N9 104.0(16) . . ?
N10 N9 H9 124.1 . . ?
C2 N9 N10 111.8(17) . . ?
C2 N9 H9 124.1 . . ?
N1 C2 C006 120.5(14) . . ?
N9 C2 C006 132.0(14) . . ?
N9 C2 N1 107.4(16) . . ?
N1 N2 H2A 120.0 . . ?
N1 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C006 C4 H4 128.4 . . ?
N0 C4 C006 103(3) . . ?
N0 C4 H4 128.4 . . ?
N8 N0 H0 126.5 . . ?
C4 N0 N8 107(3) . . ?
C4 N0 H0 126.5 . . ?

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
N007 N5 C1 C006 -4(2) . . . . ?
N5 N007 C008 C006 2(3) . . . . ?
N5 C1 C006 C008 5(2) . . . . ?
C1 C006 C008 N007 -4(2) . . . . ?
C006 C4 N0 N8 0(3) . . . . ?
C008 N007 N5 C1 2(3) . . . . ?
C00C C006 C2 N1 -39(4) . . . . ?
C00C C006 C2 N9 138(3) . . . . ?
C00C C006 C4 N0 7(4) . . . . ?
C00C N8 N0 C4 -5(4) . . . . ?
N1 C00D N10 N9 0(2) . . . . ?
C00D N1 C2 C006 177.5(13) . . . . ?
C00D N1 C2 N9 -1(2) . . . . ?
C00D N10 N9 C2 0(2) . . . . ?
N10 N9 C2 C006 -177.4(14) . . . . ?
N10 N9 C2 N1 0(2) . . . . ?
C2 C006 C00C N8 -168(2) . . . . ?
C2 C006 C4 N0 168(2) . . . . ?
C2 N1 C00D N10 1(2) . . . . ?
N2 N1 C00D N10 -179(2) . . . . ?
N2 N1 C2 C006 -3(3) . . . . ?
N2 N1 C2 N9 179(2) . . . . ?
C4 C006 C00C N8 -10(4) . . . . ?
C4 C006 C2 N1 163(2) . . . . ?
C4 C006 C2 N9 -19(3) . . . . ?
N0 N8 C00C C006 10(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 11.762
_oxdiff_exptl_absorpt_empirical_full_min 0.216
####################################################################### 
# 
# 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_20240113a-lj
_database_code_depnum_ccdc_archive 'CCDC 2536240'
loop_
_audit_author_name
_audit_author_address
'Binbin Luo'
;Guangxi University
China
;
_audit_update_record             
;
2026-03-08 deposited with the CCDC.	2026-05-28 downloaded from the CCDC.
;
_audit_creation_date             2025-04-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H9 Cl4 In N8'
_chemical_formula_sum            'C8 H9 Cl4 In N8'
_chemical_formula_weight         473.85
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N In Cl'
_chemical_oxdiff_usercomment     DIC-5Day
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'
Cl Cl 0.3639 0.7018 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.096(3)
_cell_length_b                   7.314(3)
_cell_length_c                   8.656(3)
_cell_angle_alpha                108.03(3)
_cell_angle_beta                 104.58(3)
_cell_angle_gamma                103.97(3)
_cell_volume                     387.7(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1218
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      62.4250
_cell_measurement_theta_min      5.7060
_shelx_estimated_absorpt_T_max   0.258
_shelx_estimated_absorpt_T_min   0.090
_exptl_absorpt_coefficient_mu    18.588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull light colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             230
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5966
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.975
_diffrn_reflns_theta_min         5.747
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00 107.00   0.50    5.16    --   27.30  57.00-150.00  210
  2  ω    -56.00  61.00   0.50    5.16    --   27.30 -77.00 120.00  234
  3  ω    -58.00 -25.00   0.50    5.16    --   27.30 -38.00 -90.00   66
  4  ω    -22.00  52.00   0.50    5.16    --   27.30 -38.00 -90.00  148
  5  ω     41.00  90.00   0.50    5.16    --   27.30  57.00  30.00   98
  6  ω    -58.00 -22.00   0.50    5.16    --   27.30 -57.00  30.00   72
  7  ω    -19.00   9.00   0.50    5.16    --   27.30 -57.00  30.00   56
  8  ω     25.00  81.00   0.50    5.16    --   27.30  38.00 150.00  112
  9  ω     83.00 113.00   0.50    5.16    --   27.30  38.00 150.00   60
 10  ω      1.00  36.00   0.50    5.16    --   27.30  57.00 -30.00   70
 11  ω     56.00 115.00   0.50    5.16    --   27.30  57.00 -30.00  118
 12  ω    -11.00  60.00   0.50    5.16    --   27.30 -82.00  90.00  142
 13  ω     -5.00  33.00   0.50    5.16    --   27.30  77.00 120.00   76
 14  ω    -22.00   3.00   0.50    5.16    --   27.30 -77.00   0.00   50
 15  ω     27.00  61.00   0.50    5.16    --   27.30 -77.00   0.00   68
 16  ω    -38.00  11.00   0.50    5.16    --   27.30 -57.00-120.00   98
 17  ω     19.00  56.00   0.50    5.16    --   27.30 -57.00-120.00   74
 18  ω     -1.00  62.00   0.50    5.16    --   27.30  77.00 -30.00  126
 19  ω    -35.00  61.00   0.50    5.16    --   27.30 -77.00-150.00  192
 20  ω      8.00  34.00   0.50    5.16    --   26.30  57.00  90.00   52
 21  ω      7.00  77.00   0.50    4.00    --   95.80 -61.00-120.00  140
 22  ω     81.00 124.00   0.50    4.00    --   95.80 -61.00-120.00   86
 23  ω     90.00 185.00   0.50    4.00    --   95.80  61.00 -30.00  190
 24  ω     10.00  59.00   0.50    4.00    --   95.80 -82.00  30.00   98
 25  ω     64.00 129.00   0.50    4.00    --   95.80 -82.00  30.00  130
 26  ω      7.00  68.00   0.50    4.00    --   95.80 -77.00-180.00  122
 27  ω     91.00 185.00   0.50    4.00    --   95.80  45.00  90.00  188
 28  ω      8.00  34.00   0.50    4.00    --   95.80 -82.00-120.00   52
 29  ω     43.00  95.00   0.50    4.00    --   95.80 -82.00-120.00  104
 30  ω      8.00  93.00   0.50    4.00    --   95.80 -61.00  30.00  170
 31  ω     76.00 132.00   0.50    4.00    --   95.80  45.00 120.00  112
 32  ω    139.00 165.00   0.50    4.00    --   95.80  45.00 120.00   52
 33  ω     90.00 116.00   0.50    4.00    --   95.80 -82.00 120.00   52
 34  ω     64.00 124.00   0.50    4.00    --   95.80 -82.00 -90.00  120
 35  ω     93.00 118.00   0.50    4.00    --   95.80 -45.00  30.00   50
 36  ω     20.00  47.00   0.50    4.00    --   56.00  81.00 -39.05   54
 37  ω     24.00  50.00   0.50    4.00    --   60.00  82.00-154.70   52
 38  ω     28.00  54.00   0.50    4.00    --   64.00  81.00  33.73   52
 39  ω     30.00  68.00   0.50    4.00    --   64.00  80.00-132.62   76
 40  ω    114.00 140.00   0.50    4.00    --   64.00  81.00  33.73   52
 41  ω     28.00  60.00   0.50    4.00    --   64.00  81.00  88.25   64
 42  ω     32.00  58.00   0.50    4.00    --   68.00  82.00 -94.30   52
 43  ω     37.00  63.00   0.50    4.00    --   72.00  80.00 140.62   52
 44  ω    127.00 153.00   0.50    4.00    --   72.00  80.00 140.62   52
 45  ω     46.00 102.00   0.50    4.00    --   80.00  81.00 -75.49  112
 46  ω     49.00  93.00   0.50    4.00    --   84.00  82.00  57.22   88
 47  ω    103.00 129.00   0.50    4.00    --   84.00  82.00 -46.57   52
 48  ω     49.00  94.00   0.50    4.00    --   84.00  82.00 -46.57   90
 49  ω     61.00 102.00   0.50    4.00    --   95.80  77.00 150.00   82
 50  ω     69.00 131.00   0.50    4.00    --   95.80  58.00  29.00  124
 51  ω    109.00 135.00   0.50    4.00    --   95.80  82.00  90.00   52
 52  ω     59.00  85.00   0.50    4.00    --   95.80  82.00  90.00   52
 53  ω     60.00  98.00   0.50    4.00    --   95.80  82.00-120.00   76
 54  ω     65.00 107.00   0.50    4.00    --   95.80  77.00  30.00   84
 55  ω     62.00 122.00   0.50    4.00    --   95.80  77.00-180.00  120
 56  ω     65.00  92.00   0.50    4.00    --   95.80 -61.00  60.00   54
 57  ω     62.00 118.00   0.50    4.00    --   95.80  77.00-150.00  112
 58  ω      6.00 114.00   0.50    4.00    --   95.80  15.00   0.00  216
 59  ω    101.00 160.00   0.50    4.00    --   95.80 -15.00 -60.00  118
 60  ω     15.00  46.00   0.50    4.00    --   95.80 -15.00 -60.00   62
 61  ω     60.00 108.00   0.50    4.00    --   95.80  82.00 120.00   96
 62  ω     71.00  99.00   0.50    4.00    --   95.80  61.00   0.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0353609000
_diffrn_orient_matrix_UB_12      -0.1322737000
_diffrn_orient_matrix_UB_13      0.1052892000
_diffrn_orient_matrix_UB_21      -0.2365326000
_diffrn_orient_matrix_UB_22      -0.0662046000
_diffrn_orient_matrix_UB_23      -0.0897805000
_diffrn_orient_matrix_UB_31      0.0039904000
_diffrn_orient_matrix_UB_32      -0.1841362000
_diffrn_orient_matrix_UB_33      -0.1445618000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                980
_reflns_number_total             1492
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.064
_refine_diff_density_min         -1.916
_refine_diff_density_rms         0.242
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         1492
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.1438
_refine_ls_R_factor_gt           0.1063
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1789P)²+4.4481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2931
_refine_ls_wR_factor_ref         0.3271
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: In01(0.5) C3(0.5) H3(0.5) N1A(0.5) N1(0.5) H1(0.5) C4(0.5) H4(0.5)
 C5(0.5) C9(0.5) N8(0.5) H8(0.5) N7(0.5) C6(0.5) N10(0.5) N11(0.5) H11A(0.5)
 H11B(0.5) C15(0.5) C14(0.5) H14(0.5) N13(0.5) N12(0.5) H12(0.5) C16(0.5)
 H16(0.5)
 Fixed Uiso: H3(0.057) H1(0.058) H4(0.053) H8(0.069) H11A(0.075) H11B(0.075)
 H14(0.062) H12(0.067) H16(0.067)
 Fixed X: In01(0) H3(0.550835) H1(0.265802) H4(0.589812) H8(0.973057)
 H11A(0.794639) H11B(1.015415) H14(1.592583) H12(1.727446) H16(1.317197)
 Fixed Y: In01(0) H3(0.162334) H1(0.49613) H4(0.711429) H8(0.746791)
 N10(0.49321) H11A(0.338314) H11B(0.344389) H14(0.898179) H12(0.517788)
 H16(0.340743)
 Fixed Z: In01(0.5) H3(0.788658) H1(0.641109) H4(0.76515) H8(0.7965)
 H11A(1.078052) H11B(1.155168) H14(1.212845) H12(1.403334) H16(1.187965)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.000000 0.000000 0.500000 0.0756(8) Uani 1 2 d S . P . .
Cl02 Cl -0.1649(8) 0.2590(6) 0.4880(6) 0.0770(13) Uani 1 1 d . . . . .
Cl03 Cl -0.0865(8) -0.0059(7) 0.7585(7) 0.0846(15) Uani 1 1 d . . . . .
C3 C 0.516(5) 0.272(5) 0.767(4) 0.047(5) Uani 0.5 1 d . U P A -1
H3 H 0.550835 0.162334 0.788658 0.057 Uiso 0.5 1 calc R U P A -1
N1A N 0.318(8) 0.258(11) 0.678(9) 0.047(6) Uani 0.5 1 d . U P A -1
N1 N 0.365(8) 0.456(7) 0.687(5) 0.048(6) Uani 0.5 1 d . U P A -1
H1 H 0.265802 0.496130 0.641109 0.058 Uiso 0.5 1 calc R U P A -1
C4 C 0.541(5) 0.574(5) 0.756(4) 0.044(5) Uani 0.5 1 d . U P A -1
H4 H 0.589812 0.711429 0.765150 0.053 Uiso 0.5 1 calc R U P A -1
C5 C 0.659(5) 0.466(5) 0.820(4) 0.047(5) Uani 0.5 1 d . U P A -1
C9 C 0.881(4) 0.548(4) 0.894(4) 0.052(4) Uani 0.5 1 d . U P A -1
N8 N 1.012(4) 0.681(4) 0.861(4) 0.058(5) Uani 0.5 1 d . U P A -1
H8 H 0.973057 0.746791 0.796500 0.069 Uiso 0.5 1 calc R U P A -1
N7 N 1.198(5) 0.704(4) 0.934(4) 0.060(5) Uani 0.5 1 d . U P A -1
C6 C 1.197(4) 0.588(4) 1.034(4) 0.052(4) Uani 0.5 1 d . U P A -1
N10 N 0.99(2) 0.493210 0.993(16) 0.052(4) Uani 0.5 1 d S U P A -1
N11 N 0.926(5) 0.377(4) 1.088(4) 0.062(6) Uani 0.5 1 d . U P A -1
H11A H 0.794639 0.338314 1.078052 0.075 Uiso 0.5 1 calc R U P A -1
H11B H 1.015415 0.344389 1.155168 0.075 Uiso 0.5 1 calc R U P A -1
C15 C 1.387(5) 0.609(6) 1.161(5) 0.053(5) Uani 0.5 1 d . U P A -1
C14 C 1.573(6) 0.777(5) 1.236(5) 0.051(6) Uani 0.5 1 d . U P A -1
H14 H 1.592583 0.898179 1.212845 0.062 Uiso 0.5 1 calc R U P A -1
N13 N 1.711(8) 0.746(12) 1.336(9) 0.051(7) Uani 0.5 1 d . U P A -1
N12 N 1.654(9) 0.571(8) 1.344(6) 0.056(7) Uani 0.5 1 d . U P A -1
H12 H 1.727446 0.517788 1.403334 0.067 Uiso 0.5 1 calc R U P A -1
C16 C 1.415(6) 0.471(6) 1.216(5) 0.056(6) Uani 0.5 1 d . U P A -1
H16 H 1.317197 0.340743 1.187965 0.067 Uiso 0.5 1 calc R U P A -1


_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 Cl02 2.469(5) 2_556 ?
In01 Cl02 2.469(5) . ?
In01 Cl03 2.475(5) . ?
In01 Cl03 2.475(5) 2_556 ?
In01 N1A 2.33(6) . ?
C3 H3 0.9500 . ?
C3 N1A 1.39(6) . ?
C3 C5 1.39(4) . ?
N1A N1 1.38(8) . ?
N1 H1 0.8800 . ?
N1 C4 1.20(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.41(4) . ?
C5 C9 1.44(4) . ?
C9 N8 1.33(4) . ?
C9 N10 1.25(12) . ?
N8 H8 0.8800 . ?
N8 N7 1.26(4) . ?
N7 C6 1.38(4) . ?
C6 N10 1.34(15) . ?
C6 C15 1.44(5) . ?
N10 N11 1.44(14) . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
C15 C14 1.41(5) . ?
C15 C16 1.27(5) . ?
C14 H14 0.9500 . ?
C14 N13 1.25(7) . ?
N13 N12 1.27(9) . ?
N12 H12 0.8800 . ?
N12 C16 1.61(7) . ?
C16 H16 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
Cl02 In01 Cl02 180.0 2_556 . ?
Cl02 In01 Cl03 90.02(17) 2_556 . ?
Cl02 In01 Cl03 89.98(17) . . ?
Cl02 In01 Cl03 90.02(17) . 2_556 ?
Cl02 In01 Cl03 89.98(17) 2_556 2_556 ?
Cl03 In01 Cl03 180.0 2_556 . ?
N1A In01 Cl02 90.6(17) . . ?
N1A In01 Cl02 89.4(17) . 2_556 ?
N1A In01 Cl03 90(2) . 2_556 ?
N1A In01 Cl03 90(2) . . ?
N1A C3 H3 124.2 . . ?
C5 C3 H3 124.2 . . ?
C5 C3 N1A 112(4) . . ?
C3 N1A In01 138(5) . . ?
N1 N1A In01 123(3) . . ?
N1 N1A C3 98(4) . . ?
N1A N1 H1 119.5 . . ?
C4 N1 N1A 121(4) . . ?
C4 N1 H1 119.5 . . ?
N1 C4 H4 127.3 . . ?
N1 C4 C5 105(4) . . ?
C5 C4 H4 127.3 . . ?
C3 C5 C4 104(3) . . ?
C3 C5 C9 132(3) . . ?
C4 C5 C9 123(3) . . ?
N8 C9 C5 128(3) . . ?
N10 C9 C5 127(7) . . ?
N10 C9 N8 105(7) . . ?
C9 N8 H8 124.0 . . ?
N7 N8 C9 112(3) . . ?
N7 N8 H8 124.0 . . ?
N8 N7 C6 107(3) . . ?
N7 C6 C15 121(3) . . ?
N10 C6 N7 102(5) . . ?
N10 C6 C15 136(6) . . ?
C9 N10 C6 114(9) . . ?
C9 N10 N11 125(10) . . ?
C6 N10 N11 120(9) . . ?
N10 N11 H11A 120.0 . . ?
N10 N11 H11B 120.0 . . ?
H11A N11 H11B 120.0 . . ?
C14 C15 C6 126(4) . . ?
C16 C15 C6 125(4) . . ?
C16 C15 C14 109(3) . . ?
C15 C14 H14 124.6 . . ?
N13 C14 C15 111(4) . . ?
N13 C14 H14 124.6 . . ?
C14 N13 In01 118(5) . 1_766 ?
C14 N13 N12 114(5) . . ?
N12 N13 In01 127(4) . 1_766 ?
N13 N12 H12 128.8 . . ?
N13 N12 C16 102(4) . . ?
C16 N12 H12 128.8 . . ?
C15 C16 N12 104(3) . . ?
C15 C16 H16 128.2 . . ?
N12 C16 H16 128.2 . . ?

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
In01 N1A N1 C4 -167(5) . . . . ?
In01 N13 N12 C16 170(5) 1_766 . . . ?
C3 N1A N1 C4 1(7) . . . . ?
C3 C5 C9 N8 141(4) . . . . ?
C3 C5 C9 N10 -33(9) . . . . ?
N1A C3 C5 C4 -2(5) . . . . ?
N1A C3 C5 C9 -171(5) . . . . ?
N1A N1 C4 C5 -2(6) . . . . ?
N1 C4 C5 C3 2(5) . . . . ?
N1 C4 C5 C9 172(4) . . . . ?
C4 C5 C9 N8 -27(5) . . . . ?
C4 C5 C9 N10 160(8) . . . . ?
C5 C3 N1A In01 165(6) . . . . ?
C5 C3 N1A N1 1(6) . . . . ?
C5 C9 N8 N7 -173(3) . . . . ?
C5 C9 N10 C6 177(5) . . . . ?
C5 C9 N10 N11 -17(12) . . . . ?
C9 N8 N7 C6 -4(4) . . . . ?
N8 C9 N10 C6 2(10) . . . . ?
N8 C9 N10 N11 169(6) . . . . ?
N8 N7 C6 N10 5(6) . . . . ?
N8 N7 C6 C15 -168(3) . . . . ?
N7 C6 N10 C9 -4(10) . . . . ?
N7 C6 N10 N11 -172(7) . . . . ?
N7 C6 C15 C14 20(5) . . . . ?
N7 C6 C15 C16 -156(4) . . . . ?
C6 C15 C14 N13 -178(5) . . . . ?
C6 C15 C16 N12 177(4) . . . . ?
N10 C9 N8 N7 2(7) . . . . ?
N10 C6 C15 C14 -150(7) . . . . ?
N10 C6 C15 C16 34(9) . . . . ?
C15 C6 N10 C9 167(5) . . . . ?
C15 C6 N10 N11 0(13) . . . . ?
C15 C14 N13 In01 -170(4) . . . 1_766 ?
C15 C14 N13 N12 2(8) . . . . ?
C14 C15 C16 N12 0(4) . . . . ?
C14 N13 N12 C16 -2(7) . . . . ?
N13 N12 C16 C15 1(5) . . . . ?
C16 C15 C14 N13 -1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.065
_oxdiff_exptl_absorpt_empirical_full_min 0.336
