# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_37-cr-20241112d_auto
_database_code_depnum_ccdc_archive 'CCDC 2537841'
loop_
_audit_author_name
_audit_author_address
'yin xiao'
;Tianjin University
China
;
_audit_update_record             
;
2026-03-15 deposited with the CCDC.	2026-04-24 downloaded from the CCDC.
;
_audit_creation_date             2024-11-12
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 In0.868 Sb0.132, Cl, 2(C4 H12 N2)'
_chemical_formula_sum            'C8 H24 Cl7 In0.87 N4 Sb0.13'
_chemical_formula_weight         540.20
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C8 H24 N4 Cl7 In '
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'
Sb Sb -0.0562 5.8946 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.11233(11)
_cell_length_b                   12.01960(15)
_cell_length_c                   19.7303(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1923.84(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17731
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.0680
_cell_measurement_theta_min      3.6680
_shelx_estimated_absorpt_T_max   0.253
_shelx_estimated_absorpt_T_min   0.177
_exptl_absorpt_coefficient_mu    18.941
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1073
_exptl_crystal_size_max          0.14
_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  0.0259
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19789
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.234
_diffrn_reflns_theta_min         4.307
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     11.00  36.00   0.50    0.05    --   54.00 -85.00  59.00   50
  2  ω     60.00  85.00   0.50    0.05    --   54.00  36.00  11.00   50
  3  ω    -61.00 -36.00   0.50    0.05    --  -54.67  85.00 178.00   50
  4  ω    -73.00 -48.00   0.50    0.05    --  -54.67 140.00-122.00   50
  5  ω     31.00  65.00   0.50    0.05    --   62.27-140.00 178.00   68
  6  ω     15.00  51.00   0.50    0.05    --   62.27 -85.00  59.00   72
  7  ω     68.00  93.00   0.50    0.05    --   62.27  36.00  11.00   50
  8  ω     34.00  59.00   0.50    0.05    --   62.27-130.00  -8.00   50
  9  ω   -101.00 -76.00   0.50    0.05    --  -63.73 130.00  64.00   50
 10  ω    -55.00 -30.00   0.50    0.05    --  -63.73  85.00 178.00   50
 11  ω   -122.00 -76.00   0.50    0.05    --  -63.73 -36.00-144.00   92
 12  ω    -68.00 -20.00   0.50    0.05    --  -63.73 130.00  64.00   96
 13  ω    -81.00 -56.00   0.50    0.05    --  -77.78  85.00 178.00   50
 14  ω   -131.00-106.00   0.50    0.05    --  -77.78 -36.00-144.00   50
 15  ω    -81.00 -56.00   0.50    0.05    --  -77.78 140.00-122.00   50
 16  ω    108.00 134.00   0.50    0.05    --   93.51 130.00  64.00   52
 17  ω     46.00  71.00   0.50    0.05    --   93.51-130.00  -8.00   50
 18  ω     42.00  79.00   0.50    0.05    --   93.51-140.00 178.00   74
 19  ω     52.00  77.00   0.50    0.05    --   93.51 -85.00  59.00   50
 20  ω     94.00 133.00   0.50    0.05    --   93.51  36.00  11.00   78
 21  ω     -2.00  23.00   0.50    0.05    --   54.00 -45.00-120.00   50
 22  ω   -109.00 -84.00   0.50    0.05    --  -54.67 -36.00-144.00   50
 23  ω    -32.00  -7.00   0.50    0.05    --  -63.73  45.00  90.00   50
 24  ω    -32.00  -7.00   0.50    0.05    --  -63.73  45.00 -60.00   50
 25  ω    -31.00  -6.00   0.50    0.05    --  -63.73  45.00 -30.00   50
 26  ω    -32.00  -6.00   0.50    0.05    --  -63.73  45.00 -90.00   52
 27  ω   -128.00 -86.00   0.50    0.05    --  -77.78 -61.00  90.00   84
 28  ω   -130.00 -88.00   0.50    0.05    --  -77.78 -61.00 150.00   84
 29  ω     45.00  91.00   0.50    0.05    --   93.51 -94.00 150.00   92
 30  ω     47.00  72.00   0.50    0.05    --   93.51 -94.00-180.00   50
 31  ω    122.00 148.00   0.50    0.05    --   93.51  30.00-150.00   52
 32  ω     99.00 124.00   0.50    0.05    --   93.51  61.00  90.00   50
 33  ω    103.00 129.00   0.50    0.05    --   93.51 111.00-150.00   52
 34  ω     98.00 133.00   0.50    0.05    --   93.51  45.00 150.00   70
 35  ω     89.00 118.00   0.50    0.05    --   93.51  30.00-150.00   58
 36  ω     45.00  71.00   0.50    0.05    --   93.51 -94.00  30.00   52
 37  ω    101.00 148.00   0.50    0.05    --   93.51 111.00  90.00   94
 38  ω     46.00  89.00   0.50    0.05    --   93.51 -94.00-150.00   86
 39  ω     97.00 147.00   0.50    0.05    --   93.51 111.00 -60.00  100
 40  ω     95.00 145.00   0.50    0.05    --   93.51  30.00 -90.00  100
 41  ω    101.00 145.00   0.50    0.05    --   93.51 111.00  60.00   88
 42  ω     49.00  88.00   0.50    0.05    --   93.51-111.00   0.00   78
 43  ω     51.00  76.00   0.50    0.05    --   93.51-111.00 120.00   50
 44  ω     53.00  87.00   0.50    0.05    --   93.51 -94.00 120.00   68
 45  ω     88.00 141.00   0.50    0.05    --   93.51  30.00  60.00  106
 46  ω     61.00  91.00   0.50    0.05    --   93.51 -94.00   0.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1679290000
_diffrn_orient_matrix_UB_12      0.0241704000
_diffrn_orient_matrix_UB_13      -0.0333542000
_diffrn_orient_matrix_UB_21      0.0883647000
_diffrn_orient_matrix_UB_22      -0.0543514000
_diffrn_orient_matrix_UB_23      0.0606475000
_diffrn_orient_matrix_UB_31      -0.0065769000
_diffrn_orient_matrix_UB_32      -0.1135510000
_diffrn_orient_matrix_UB_33      -0.0361439000
_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'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                3983
_reflns_number_total             3992
_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 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Flack x determined using 1661 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(2)
_refine_ls_extinction_coef       0.00114(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3992
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0150
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²+1.0996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0408
_refine_ls_wR_factor_ref         0.0409
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups, All N(H,H,H) groups
2. Shared sites
{Sb1, In1}
3. Uiso/Uaniso restraints and constraints
Uanis(Sb1) = Uanis(In1)
4. Others
 Sof(Sb1)=1-FVAR(1)
 Sof(In1)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C6(H6)
5.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C1(H1D,H1E), C3(H3A,H3B), C4(H4A,H4B), N4(H4C,H4D), C5(H5A,H5B),
 C7(H7A,H7B), C8(H8A,H8B)
5.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N3(H3C,H3D,H3E)
;
_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
Sb1 Sb 0.58439(2) 0.12355(2) 0.64225(2) 0.00478(7) Uani 0.13(3) 1 d . . P A 2
In1 In 0.58439(2) 0.12355(2) 0.64225(2) 0.00478(7) Uani 0.87(3) 1 d . . P A 1
Cl1 Cl 0.55980(8) 0.33910(5) 0.65069(3) 0.00783(14) Uani 1 1 d . . . . .
Cl2 Cl 0.53767(8) 0.13448(6) 0.51694(3) 0.00945(14) Uani 1 1 d . . . . .
Cl3 Cl 0.88313(8) 0.15079(5) 0.62603(3) 0.01198(15) Uani 1 1 d . . . . .
Cl4 Cl 0.63245(8) 0.11540(6) 0.76736(3) 0.01123(14) Uani 1 1 d . . . . .
Cl5 Cl 0.28161(7) 0.12058(5) 0.66295(3) 0.00847(13) Uani 1 1 d . . . . .
Cl6 Cl 0.59107(8) -0.08434(5) 0.63770(3) 0.01218(14) Uani 1 1 d . . . . .
Cl7 Cl 0.87907(8) 0.21890(5) 0.91574(3) 0.01097(14) Uani 1 1 d . . . . .
N1 N 0.7837(3) 0.3657(2) 0.78999(12) 0.0090(5) Uani 1 1 d . . . . .
H1A H 0.744098 0.332729 0.751812 0.011 Uiso 1 1 calc R U . . .
H1B H 0.715330 0.422098 0.802493 0.011 Uiso 1 1 calc R U . . .
H1C H 0.789362 0.314639 0.823956 0.011 Uiso 1 1 calc R U . . .
N2 N 1.1938(3) 0.3662(2) 0.71658(12) 0.0121(5) Uani 1 1 d . . . . .
H2A H 1.252660 0.311898 0.695416 0.015 Uiso 1 1 calc R U . . .
H2B H 1.264983 0.413136 0.737852 0.015 Uiso 1 1 calc R U . . .
C1 C 1.0751(4) 0.3172(2) 0.76577(14) 0.0098(5) Uani 1 1 d . . . . .
H1D H 1.130466 0.297088 0.808759 0.012 Uiso 1 1 calc R U . . .
H1E H 1.020900 0.250317 0.746765 0.012 Uiso 1 1 calc R U . . .
C2 C 0.9515(3) 0.4110(2) 0.77642(14) 0.0071(5) Uani 1 1 d . . . . .
H2 H 0.987195 0.457111 0.815988 0.009 Uiso 1 1 calc R U . . .
C3 C 0.9584(4) 0.4827(3) 0.71174(16) 0.0174(6) Uani 1 1 d . . . . .
H3A H 0.849840 0.483514 0.688793 0.021 Uiso 1 1 calc R U . . .
H3B H 0.989949 0.560135 0.722806 0.021 Uiso 1 1 calc R U . . .
C4 C 1.0882(4) 0.4284(2) 0.66671(15) 0.0151(6) Uani 1 1 d . . . . .
H4A H 1.036984 0.377020 0.633613 0.018 Uiso 1 1 calc R U . . .
H4B H 1.153263 0.485006 0.641968 0.018 Uiso 1 1 calc R U . . .
N3 N 0.6419(3) 0.38336(19) 0.49391(11) 0.0088(4) Uani 1 1 d . . . . .
H3C H 0.568919 0.351974 0.464572 0.011 Uiso 1 1 calc R U . . .
H3D H 0.618159 0.361141 0.536902 0.011 Uiso 1 1 calc R U . . .
H3E H 0.745992 0.361550 0.482957 0.011 Uiso 1 1 calc R U . . .
N4 N 0.4847(3) 0.6544(2) 0.54139(14) 0.0145(5) Uani 1 1 d . . . . .
H4C H 0.395451 0.673731 0.566738 0.017 Uiso 1 1 calc R U . . .
H4D H 0.505548 0.709697 0.511101 0.017 Uiso 1 1 calc R U . . .
C5 C 0.4550(4) 0.5467(2) 0.50564(17) 0.0159(6) Uani 1 1 d . . . . .
H5A H 0.390106 0.557925 0.463716 0.019 Uiso 1 1 calc R U . . .
H5B H 0.396712 0.493102 0.535264 0.019 Uiso 1 1 calc R U . . .
C6 C 0.6300(3) 0.5067(2) 0.48948(14) 0.0088(5) Uani 1 1 d . . . . .
H6 H 0.660514 0.531078 0.442667 0.011 Uiso 1 1 calc R U . . .
C7 C 0.7444(4) 0.5644(2) 0.54115(15) 0.0128(6) Uani 1 1 d . . . . .
H7A H 0.804159 0.508612 0.568667 0.015 Uiso 1 1 calc R U . . .
H7B H 0.825845 0.612098 0.517667 0.015 Uiso 1 1 calc R U . . .
C8 C 0.6314(4) 0.6343(3) 0.58567(15) 0.0179(6) Uani 1 1 d . . . . .
H8A H 0.600056 0.593504 0.627302 0.022 Uiso 1 1 calc R U . . .
H8B H 0.684891 0.705275 0.598555 0.022 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
Sb1 Cl1 2.6038(6) . ?
Sb1 Cl2 2.5048(6) . ?
Sb1 Cl3 2.4663(6) . ?
Sb1 Cl4 2.5010(6) . ?
Sb1 Cl5 2.4902(6) . ?
Sb1 Cl6 2.5010(6) . ?
In1 Cl1 2.6038(6) . ?
In1 Cl2 2.5048(6) . ?
In1 Cl3 2.4663(6) . ?
In1 Cl4 2.5010(6) . ?
In1 Cl5 2.4902(6) . ?
In1 Cl6 2.5010(6) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C2 1.490(3) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C1 1.489(4) . ?
N2 C4 1.503(4) . ?
C1 H1D 0.9900 . ?
C1 H1E 0.9900 . ?
C1 C2 1.524(4) . ?
C2 H2 1.0000 . ?
C2 C3 1.540(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.525(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N3 H3C 0.9100 . ?
N3 H3D 0.9100 . ?
N3 H3E 0.9100 . ?
N3 C6 1.488(3) . ?
N4 H4C 0.9100 . ?
N4 H4D 0.9100 . ?
N4 C5 1.494(4) . ?
N4 C8 1.496(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.532(4) . ?
C6 H6 1.0000 . ?
C6 C7 1.543(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.522(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?

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
Cl2 Sb1 Cl1 89.97(2) . . ?
Cl3 Sb1 Cl1 87.22(2) . . ?
Cl3 Sb1 Cl2 90.78(2) . . ?
Cl3 Sb1 Cl4 88.86(2) . . ?
Cl3 Sb1 Cl5 172.93(2) . . ?
Cl3 Sb1 Cl6 96.12(2) . . ?
Cl4 Sb1 Cl1 89.30(2) . . ?
Cl4 Sb1 Cl2 179.20(2) . . ?
Cl5 Sb1 Cl1 85.88(2) . . ?
Cl5 Sb1 Cl2 90.77(2) . . ?
Cl5 Sb1 Cl4 89.50(2) . . ?
Cl5 Sb1 Cl6 90.74(2) . . ?
Cl6 Sb1 Cl1 176.46(2) . . ?
Cl6 Sb1 Cl2 91.16(2) . . ?
Cl6 Sb1 Cl4 89.59(2) . . ?
Cl2 In1 Cl1 89.97(2) . . ?
Cl3 In1 Cl1 87.22(2) . . ?
Cl3 In1 Cl2 90.78(2) . . ?
Cl3 In1 Cl4 88.86(2) . . ?
Cl3 In1 Cl5 172.93(2) . . ?
Cl3 In1 Cl6 96.12(2) . . ?
Cl4 In1 Cl1 89.30(2) . . ?
Cl4 In1 Cl2 179.20(2) . . ?
Cl5 In1 Cl1 85.88(2) . . ?
Cl5 In1 Cl2 90.77(2) . . ?
Cl5 In1 Cl4 89.50(2) . . ?
Cl5 In1 Cl6 90.74(2) . . ?
Cl6 In1 Cl1 176.46(2) . . ?
Cl6 In1 Cl2 91.16(2) . . ?
Cl6 In1 Cl4 89.59(2) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
H2A N2 H2B 108.9 . . ?
C1 N2 H2A 110.8 . . ?
C1 N2 H2B 110.8 . . ?
C1 N2 C4 104.8(2) . . ?
C4 N2 H2A 110.8 . . ?
C4 N2 H2B 110.8 . . ?
N2 C1 H1D 111.2 . . ?
N2 C1 H1E 111.2 . . ?
N2 C1 C2 102.9(2) . . ?
H1D C1 H1E 109.1 . . ?
C2 C1 H1D 111.2 . . ?
C2 C1 H1E 111.2 . . ?
N1 C2 C1 110.8(2) . . ?
N1 C2 H2 109.1 . . ?
N1 C2 C3 112.7(2) . . ?
C1 C2 H2 109.1 . . ?
C1 C2 C3 106.0(2) . . ?
C3 C2 H2 109.1 . . ?
C2 C3 H3A 110.6 . . ?
C2 C3 H3B 110.6 . . ?
H3A C3 H3B 108.8 . . ?
C4 C3 C2 105.6(2) . . ?
C4 C3 H3A 110.6 . . ?
C4 C3 H3B 110.6 . . ?
N2 C4 C3 103.0(2) . . ?
N2 C4 H4A 111.2 . . ?
N2 C4 H4B 111.2 . . ?
C3 C4 H4A 111.2 . . ?
C3 C4 H4B 111.2 . . ?
H4A C4 H4B 109.1 . . ?
H3C N3 H3D 109.5 . . ?
H3C N3 H3E 109.5 . . ?
H3D N3 H3E 109.5 . . ?
C6 N3 H3C 109.5 . . ?
C6 N3 H3D 109.5 . . ?
C6 N3 H3E 109.5 . . ?
H4C N4 H4D 108.8 . . ?
C5 N4 H4C 110.7 . . ?
C5 N4 H4D 110.7 . . ?
C5 N4 C8 105.3(2) . . ?
C8 N4 H4C 110.7 . . ?
C8 N4 H4D 110.7 . . ?
N4 C5 H5A 111.2 . . ?
N4 C5 H5B 111.2 . . ?
N4 C5 C6 102.8(2) . . ?
H5A C5 H5B 109.1 . . ?
C6 C5 H5A 111.2 . . ?
C6 C5 H5B 111.2 . . ?
N3 C6 C5 111.1(2) . . ?
N3 C6 H6 109.3 . . ?
N3 C6 C7 111.7(2) . . ?
C5 C6 H6 109.3 . . ?
C5 C6 C7 106.2(2) . . ?
C7 C6 H6 109.3 . . ?
C6 C7 H7A 110.6 . . ?
C6 C7 H7B 110.6 . . ?
H7A C7 H7B 108.8 . . ?
C8 C7 C6 105.5(2) . . ?
C8 C7 H7A 110.6 . . ?
C8 C7 H7B 110.6 . . ?
N4 C8 C7 103.3(2) . . ?
N4 C8 H8A 111.1 . . ?
N4 C8 H8B 111.1 . . ?
C7 C8 H8A 111.1 . . ?
C7 C8 H8B 111.1 . . ?
H8A C8 H8B 109.1 . . ?

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
N1 C2 C3 C4 -122.3(3) . . . . ?
N2 C1 C2 N1 148.1(2) . . . . ?
N2 C1 C2 C3 25.5(3) . . . . ?
C1 N2 C4 C3 40.6(3) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C2 C3 C4 N2 -23.6(3) . . . . ?
C4 N2 C1 C2 -41.2(3) . . . . ?
N3 C6 C7 C8 -120.6(2) . . . . ?
N4 C5 C6 N3 145.0(2) . . . . ?
N4 C5 C6 C7 23.4(3) . . . . ?
C5 N4 C8 C7 40.4(3) . . . . ?
C5 C6 C7 C8 0.6(3) . . . . ?
C6 C7 C8 N4 -24.4(3) . . . . ?
C8 N4 C5 C6 -39.6(3) . . . . ?

_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 1.435
_oxdiff_exptl_absorpt_empirical_full_min 0.669
####################################################################### 
# 
# 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_37-mr-20250325d_auto
_database_code_depnum_ccdc_archive 'CCDC 2537842'
loop_
_audit_author_name
_audit_author_address
'yin xiao'
;Tianjin University
China
;
_audit_update_record             
;
2026-03-15 deposited with the CCDC.	2026-04-24 downloaded from the CCDC.
;
_audit_creation_date             2025-03-26
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 In, Cl, 2(C4 H12 N2)'
_chemical_formula_sum            'C8 H24 Cl7 In N4'
_chemical_formula_weight         539.28
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOClInSb
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'
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'
N N 0.0061 0.0033 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.11759(10)
_cell_length_b                   12.03256(15)
_cell_length_c                   19.7316(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1927.29(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22808
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      42.0590
_cell_measurement_theta_min      2.7170
_shelx_estimated_absorpt_T_max   0.735
_shelx_estimated_absorpt_T_min   0.600
_exptl_absorpt_coefficient_mu    2.192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            31581
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         42.215
_diffrn_reflns_theta_min         2.670
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  -4.00   0.50    0.05    --   16.00 -57.00 118.10   50
  2  ω    -30.00   0.00   0.50    0.05    --   16.00 -51.00 176.12   60
  3  ω     14.00  44.00   0.50    0.05    --   -0.22  60.00  -8.13   60
  4  ω     12.00  40.00   0.50    0.05    --   -0.22  67.00-111.05   56
  5  ω    -63.00 -22.00   0.50    0.05    --  -14.29 -19.00-180.00   82
  6  ω    -50.00 -14.00   0.50    0.05    --   -0.22 -32.00-147.66   72
  7  ω    -31.00   0.00   0.50    0.05    --   16.00 -50.00-122.55   62
  8  ω    -63.00 -22.00   0.50    0.05    --  -14.29 -19.00 -90.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0604926000
_diffrn_orient_matrix_UB_12      0.0417904000
_diffrn_orient_matrix_UB_13      -0.0048548000
_diffrn_orient_matrix_UB_21      -0.0610390000
_diffrn_orient_matrix_UB_22      -0.0415834000
_diffrn_orient_matrix_UB_23      -0.0043292000
_diffrn_orient_matrix_UB_31      -0.0158462000
_diffrn_orient_matrix_UB_32      0.0006301000
_diffrn_orient_matrix_UB_33      0.0353451000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.723
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.749
_reflns_number_gt                10427
_reflns_number_total             10998
_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 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.605
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Flack x determined using 4174 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.027(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         10998
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0238
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0164P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0446
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C2(H2C,H2D), C3(H3A,H3B), C4(H4A,H4B), N4(H4C,H4D), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B)
2.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N3(H3C,H3D,H3E)
;
_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
In1 In 0.58459(2) 0.87633(2) 0.64232(2) 0.00771(2) Uani 1 1 d . . . . .
Cl1 Cl 0.53773(5) 0.86557(3) 0.51691(2) 0.01214(7) Uani 1 1 d . . . . .
Cl2 Cl 0.88336(5) 0.84909(4) 0.62594(2) 0.01460(8) Uani 1 1 d . . . . .
Cl3 Cl 0.63289(5) 0.88456(4) 0.76752(2) 0.01352(7) Uani 1 1 d . . . . .
Cl4 Cl 0.28176(4) 0.87924(3) 0.66310(2) 0.01126(6) Uani 1 1 d . . . . .
Cl5 Cl 0.59113(5) 1.08441(3) 0.63771(2) 0.01473(7) Uani 1 1 d . . . . .
Cl6 Cl 0.55997(5) 0.66070(3) 0.65073(2) 0.01084(7) Uani 1 1 d . . . . .
Cl7 Cl 0.62103(5) 0.21890(3) 0.41584(2) 0.01374(7) Uani 1 1 d . . . . .
N1 N 0.64198(17) 0.61660(12) 0.49386(7) 0.0119(2) Uani 1 1 d . . . . .
H1A H 0.618459 0.638698 0.536889 0.018 Uiso 1 1 calc R U . . .
H1B H 0.568536 0.647734 0.464642 0.018 Uiso 1 1 calc R U . . .
H1C H 0.745722 0.638715 0.482753 0.018 Uiso 1 1 calc R U . . .
N2 N 0.48506(19) 0.34577(13) 0.54126(9) 0.0163(3) Uani 1 1 d . . . . .
H2A H 0.506036 0.290695 0.510848 0.020 Uiso 1 1 calc R U . . .
H2B H 0.395947 0.326234 0.566573 0.020 Uiso 1 1 calc R U . . .
C1 C 0.6309(2) 0.49359(13) 0.48943(9) 0.0113(3) Uani 1 1 d . . . . .
H1 H 0.661236 0.469272 0.442606 0.014 Uiso 1 1 calc R U . . .
C2 C 0.4556(2) 0.45352(15) 0.50584(11) 0.0179(4) Uani 1 1 d . . . . .
H2C H 0.397636 0.506896 0.535668 0.022 Uiso 1 1 calc R U . . .
H2D H 0.390279 0.442620 0.463985 0.022 Uiso 1 1 calc R U . . .
C3 C 0.6320(2) 0.36595(16) 0.58561(10) 0.0201(4) Uani 1 1 d . . . . .
H3A H 0.685537 0.295109 0.598513 0.024 Uiso 1 1 calc R U . . .
H3B H 0.600645 0.406731 0.627231 0.024 Uiso 1 1 calc R U . . .
C4 C 0.7450(2) 0.43585(15) 0.54109(10) 0.0150(3) Uani 1 1 d . . . . .
H4A H 0.826430 0.388229 0.517609 0.018 Uiso 1 1 calc R U . . .
H4B H 0.804779 0.491552 0.568641 0.018 Uiso 1 1 calc R U . . .
N3 N 0.71659(17) 0.36599(12) 0.29011(8) 0.0124(3) Uani 1 1 d . . . . .
H3C H 0.710327 0.313115 0.322980 0.019 Uiso 1 1 calc R U . . .
H3D H 0.783974 0.421875 0.304137 0.019 Uiso 1 1 calc R U . . .
H3E H 0.757814 0.335303 0.251516 0.019 Uiso 1 1 calc R U . . .
N4 N 0.30631(18) 0.36649(13) 0.21660(8) 0.0150(3) Uani 1 1 d . . . . .
H4C H 0.235405 0.413457 0.237953 0.018 Uiso 1 1 calc R U . . .
H4D H 0.247230 0.312349 0.195480 0.018 Uiso 1 1 calc R U . . .
C5 C 0.54892(19) 0.41131(13) 0.27648(9) 0.0107(3) Uani 1 1 d . . . . .
H5 H 0.513105 0.457255 0.316061 0.013 Uiso 1 1 calc R U . . .
C6 C 0.4250(2) 0.31745(13) 0.26561(9) 0.0127(3) Uani 1 1 d . . . . .
H6A H 0.479036 0.250716 0.246469 0.015 Uiso 1 1 calc R U . . .
H6B H 0.369639 0.297122 0.308568 0.015 Uiso 1 1 calc R U . . .
C7 C 0.4116(3) 0.42847(15) 0.16669(10) 0.0179(3) Uani 1 1 d . . . . .
H7A H 0.346621 0.485106 0.141977 0.022 Uiso 1 1 calc R U . . .
H7B H 0.462772 0.377183 0.133597 0.022 Uiso 1 1 calc R U . . .
C8 C 0.5415(2) 0.48265(16) 0.21195(11) 0.0192(4) Uani 1 1 d . . . . .
H8A H 0.509747 0.559967 0.223088 0.023 Uiso 1 1 calc R U . . .
H8B H 0.649869 0.483681 0.188985 0.023 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 Cl1 2.5068(4) . ?
In1 Cl2 2.4686(4) . ?
In1 Cl3 2.5034(4) . ?
In1 Cl4 2.4924(4) . ?
In1 Cl5 2.5059(4) . ?
In1 Cl6 2.6076(4) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C1 1.485(2) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C2 1.492(2) . ?
N2 C3 1.499(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.537(2) . ?
C1 C4 1.543(2) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.523(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N3 H3C 0.9100 . ?
N3 H3D 0.9100 . ?
N3 H3E 0.9100 . ?
N3 C5 1.491(2) . ?
N4 H4C 0.9100 . ?
N4 H4D 0.9100 . ?
N4 C6 1.487(2) . ?
N4 C7 1.502(3) . ?
C5 H5 1.0000 . ?
C5 C6 1.528(2) . ?
C5 C8 1.537(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.528(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?

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 Cl6 89.989(13) . . ?
Cl2 In1 Cl1 90.744(14) . . ?
Cl2 In1 Cl3 88.887(14) . . ?
Cl2 In1 Cl4 172.920(15) . . ?
Cl2 In1 Cl5 96.148(14) . . ?
Cl2 In1 Cl6 87.218(13) . . ?
Cl3 In1 Cl1 179.249(15) . . ?
Cl3 In1 Cl5 89.598(15) . . ?
Cl3 In1 Cl6 89.340(13) . . ?
Cl4 In1 Cl1 90.774(13) . . ?
Cl4 In1 Cl3 89.514(14) . . ?
Cl4 In1 Cl5 90.737(14) . . ?
Cl4 In1 Cl6 85.867(13) . . ?
Cl5 In1 Cl1 91.092(14) . . ?
Cl5 In1 Cl6 176.449(14) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H2A N2 H2B 108.8 . . ?
C2 N2 H2A 110.7 . . ?
C2 N2 H2B 110.7 . . ?
C2 N2 C3 105.09(14) . . ?
C3 N2 H2A 110.7 . . ?
C3 N2 H2B 110.7 . . ?
N1 C1 H1 109.3 . . ?
N1 C1 C2 110.87(13) . . ?
N1 C1 C4 111.93(14) . . ?
C2 C1 H1 109.3 . . ?
C2 C1 C4 105.99(14) . . ?
C4 C1 H1 109.3 . . ?
N2 C2 C1 102.86(14) . . ?
N2 C2 H2C 111.2 . . ?
N2 C2 H2D 111.2 . . ?
C1 C2 H2C 111.2 . . ?
C1 C2 H2D 111.2 . . ?
H2C C2 H2D 109.1 . . ?
N2 C3 H3A 111.1 . . ?
N2 C3 H3B 111.1 . . ?
N2 C3 C4 103.41(15) . . ?
H3A C3 H3B 109.0 . . ?
C4 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
C1 C4 H4A 110.6 . . ?
C1 C4 H4B 110.6 . . ?
C3 C4 C1 105.56(14) . . ?
C3 C4 H4A 110.6 . . ?
C3 C4 H4B 110.6 . . ?
H4A C4 H4B 108.8 . . ?
H3C N3 H3D 109.5 . . ?
H3C N3 H3E 109.5 . . ?
H3D N3 H3E 109.5 . . ?
C5 N3 H3C 109.5 . . ?
C5 N3 H3D 109.5 . . ?
C5 N3 H3E 109.5 . . ?
H4C N4 H4D 108.9 . . ?
C6 N4 H4C 110.8 . . ?
C6 N4 H4D 110.8 . . ?
C6 N4 C7 104.77(14) . . ?
C7 N4 H4C 110.8 . . ?
C7 N4 H4D 110.8 . . ?
N3 C5 H5 109.1 . . ?
N3 C5 C6 110.87(13) . . ?
N3 C5 C8 112.94(14) . . ?
C6 C5 H5 109.1 . . ?
C6 C5 C8 105.69(14) . . ?
C8 C5 H5 109.1 . . ?
N4 C6 C5 102.98(13) . . ?
N4 C6 H6A 111.2 . . ?
N4 C6 H6B 111.2 . . ?
C5 C6 H6A 111.2 . . ?
C5 C6 H6B 111.2 . . ?
H6A C6 H6B 109.1 . . ?
N4 C7 H7A 111.2 . . ?
N4 C7 H7B 111.2 . . ?
N4 C7 C8 102.78(14) . . ?
H7A C7 H7B 109.1 . . ?
C8 C7 H7A 111.2 . . ?
C8 C7 H7B 111.2 . . ?
C5 C8 H8A 110.6 . . ?
C5 C8 H8B 110.6 . . ?
C7 C8 C5 105.86(14) . . ?
C7 C8 H8A 110.6 . . ?
C7 C8 H8B 110.6 . . ?
H8A C8 H8B 108.7 . . ?

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
N1 C1 C2 N2 -145.33(15) . . . . ?
N1 C1 C4 C3 120.43(16) . . . . ?
N2 C3 C4 C1 24.50(19) . . . . ?
C2 N2 C3 C4 -40.55(18) . . . . ?
C2 C1 C4 C3 -0.56(19) . . . . ?
C3 N2 C2 C1 39.86(18) . . . . ?
C4 C1 C2 N2 -23.66(19) . . . . ?
N3 C5 C6 N4 -148.20(14) . . . . ?
N3 C5 C8 C7 122.27(15) . . . . ?
N4 C7 C8 C5 23.77(18) . . . . ?
C6 N4 C7 C8 -40.76(17) . . . . ?
C6 C5 C8 C7 0.88(19) . . . . ?
C7 N4 C6 C5 41.39(16) . . . . ?
C8 C5 C6 N4 -25.49(17) . . . . ?

_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 1.167
_oxdiff_exptl_absorpt_empirical_full_min 0.841
