# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_ebinring
_database_code_depnum_ccdc_archive 'CCDC 2333063'
loop_
_audit_author_name
_audit_author_address
'Markus Stroebele'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2024-02-15 deposited with the CCDC.	2024-06-07 downloaded from the CCDC.
;
_audit_creation_date             2024-02-15
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'3(C12 H8 Cl6 In3 N20), 2(Cl3 H3 In N), 9(H4 N)'
_chemical_formula_sum            'C36 H66 Cl24 In11 N71'
_chemical_formula_weight         3607.41
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H54 Cl24 In11 N69'
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      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'
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'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   28.1902(2)
_cell_length_b                   28.1902(2)
_cell_length_c                   28.1902(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     22402.4(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6847
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      75.4330
_cell_measurement_theta_min      3.8160
_shelx_estimated_absorpt_T_max   0.650
_shelx_estimated_absorpt_T_min   0.385
_exptl_absorpt_coefficient_mu    23.580
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             13808
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -14 10 0.0269
14 8 -8 0.0279
-4 -15 10 0.0128
4 15 -10 0.0110
3 18 2 0.0092
-18 3 -2 0.0128
-3 -16 -9 0.0219
18 0 4 0.0321
4 -10 -15 0.0220
-3 8 16 0.0168
17 -5 1 0.0320
-3 -9 -15 0.0192
9 -11 12 0.0285
-7 12 -11 0.0124

_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.8378 -13.6872 10.0240 -0.5874 -0.5590 -0.5852
14.2497 7.8300 -8.3933 0.5743 0.5418 -0.6137
-4.3861 -14.8567 9.7265 -0.8042 -0.5943 -0.0089
4.3861 14.8567 -9.7265 0.8042 0.5943 0.0089
2.5838 18.0007 2.0403 0.9932 -0.0437 0.1083
-17.8743 3.4487 -1.8862 -0.0709 0.0373 0.9968
-3.3678 -15.5309 -9.0803 -0.9023 0.4311 -0.0088
17.9525 -0.4405 3.5246 0.2373 -0.1167 -0.9644
4.0898 -9.6291 -15.0210 -0.5129 0.8045 -0.2997
-3.2373 7.8337 16.2227 0.4347 -0.8718 0.2256
17.4723 -5.2503 1.4513 -0.0314 -0.0210 -0.9993
-2.5734 -9.3878 -15.4991 -0.5935 0.8029 0.0566
8.7123 -10.5183 12.1666 -0.3858 -0.6577 -0.6470
-7.3196 12.2507 -11.4410 0.4992 0.6296 0.5953

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            51919
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.155
_diffrn_reflns_theta_min         3.841
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  27.00   0.50   11.00    --   42.44 -20.00 -65.00  128
  2  ω    105.00 178.00   0.50   50.00    --  110.13 105.00-126.00  146
  3  ω   -115.00 -63.00   0.50   11.00    --  -42.44-140.00-180.00  104
  4  ω    -51.00 -20.00   0.50   50.00    --  -96.00  45.00  60.00   62
  5  ω    -51.00 -20.00   0.50   50.00    --  -96.00  45.00 -30.00   62
  6  ω    -51.00 -20.00   0.50   50.00    --  -96.00  45.00  90.00   62
  7  ω    -86.00 -24.00   0.50   50.00    --  -96.00 125.00  30.00  124
  8  ω     37.00  71.00   0.50   50.00    --  110.13 -61.00 -90.00   68
  9  ω   -115.00 -19.00   0.50   11.00    --  -42.44 -57.00-120.00  192
 10  ω   -120.00 -19.00   0.50   11.00    --  -42.44 -37.00 -30.00  202
 11  ω   -175.00-124.00   0.50   50.00    --  -96.00 -30.00   0.00  102
 12  ω    -71.00 -22.00   0.50   50.00    --  -96.00  61.00 -90.00   98
 13  ω   -175.00 -72.00   0.50   50.00    --  -96.00 -30.00 120.00  206
 14  ω    -51.00 -20.00   0.50   50.00    --  -96.00  45.00-150.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0137152000
_diffrn_orient_matrix_UB_12      0.0527439000
_diffrn_orient_matrix_UB_13      0.0040659000
_diffrn_orient_matrix_UB_21      0.0042582000
_diffrn_orient_matrix_UB_22      0.0031273000
_diffrn_orient_matrix_UB_23      -0.0544021000
_diffrn_orient_matrix_UB_31      -0.0527182000
_diffrn_orient_matrix_UB_32      0.0139632000
_diffrn_orient_matrix_UB_33      -0.0033556000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3309
_reflns_number_total             3414
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.001(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3414
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0283
_refine_ls_restrained_S_all      1.172
_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)+(0.0553P)²+88.7518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0794
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.001(13)
 -0.001(13)
2. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups, All N(H,H,H) groups, All N(H,H,H,H) groups
3. Restrained distances
 N12-H12B
 0.95 with sigma of 0.02
 H12B-H11D
 3.5 with sigma of 0.02
 H12B-H11A
 3.5 with sigma of 0.02
 H12B-H11C
 4 with sigma of 0.02
 H12C-N12
 0.95 with sigma of 0.02
 H12B-H11B
 4 with sigma of 0.02
 N11-H11D
 0.99 with sigma of 0.02
 H12C-H12D
 1.49 with sigma of 0.02
 N12-H12D
 0.95 with sigma of 0.02
 N11-H11C
 0.99 with sigma of 0.02
 H12B-H12D
 1.49 with sigma of 0.02
 H12D-H12C
 1.62 with sigma of 0.002
 H12C-H12B
 1.62 with sigma of 0.002
 H12D-H12B
 1.62 with sigma of 0.002
 H12A-N12
 0.95 with sigma of 0.002
 H12D-H12A
 1.62 with sigma of 0.002
 N11-H11A
 0.99 with sigma of 0.02
 H12A-H12B
 1.62 with sigma of 0.02
 N11-H11B
 0.99 with sigma of 0.02
 H12C-H12A
 1.62 with sigma of 0.002
 H11B-H11C
 1.62 with sigma of 0.02
 H11B-H11D
 1.62 with sigma of 0.02
 H11D-H11A
 1.62 with sigma of 0.02
 H11A-H11D
 1.62 with sigma of 0.002
 H11C-H11A
 1.62 with sigma of 0.002
 H11C-H11D
 1.62 with sigma of 0.002
 H11B-H11A
 1.62 with sigma of 0.002
 H11A-H12D
 2.1 with sigma of 0.02
 H11D-H12A
 2.1 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(N13) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N14) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N11) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.001
Uanis(N12) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
5. Others
 Fixed Sof: Cl5(0.5) Cl6(0.5) N14(0.16667) H14A(0.16667) H14B(0.16667)
 H14C(0.16667) N13(0.16667) H13A(0.16667) H13C(0.16667) H13B(0.16667) N12(0.5)
 H12C(0.5) H12B(0.5) H12D(0.5) H12A(0.5)
6.a X=CH2 refined with riding coordinates:
 N5(H5A,H5B), N10(H10A,H10B)
6.b Idealised Me refined as rotating group:
 N14(H14A,H14B,H14C), N13(H13A,H13C,H13B)
;
_atom_sites_solution_hydrogens   mixed
_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 0.62870(2) 0.83083(2) 0.64745(2) 0.01983(15) Uani 1 1 d . . . . .
In2 In 0.625000 1.000000 0.750000 0.0209(2) Uani 1 4 d S T P . .
In3 In 0.750000 0.875000 0.500000 0.0299(3) Uani 1 4 d S T P . .
Cl1 Cl 0.54753(8) 0.80349(9) 0.65803(8) 0.0353(5) Uani 1 1 d . . . . .
Cl2 Cl 0.66614(8) 0.75366(7) 0.65799(7) 0.0289(4) Uani 1 1 d . . . . .
Cl3 Cl 0.53565(11) 1.000000 0.750000 0.0447(8) Uani 1 2 d S T P . .
Cl4 Cl 0.750000 0.78469(14) 0.500000 0.0564(10) Uani 1 2 d S T P . .
N1 N 0.6193(3) 0.8408(2) 0.5679(2) 0.0218(13) Uani 1 1 d . . . . .
N2 N 0.6761(2) 0.8724(3) 0.5165(2) 0.0231(14) Uani 1 1 d . . . . .
N3 N 0.5953(2) 0.8684(3) 0.4914(3) 0.0287(16) Uani 1 1 d . . . . .
N4 N 0.6888(2) 0.8567(3) 0.5995(2) 0.0235(14) Uani 1 1 d . . . . .
N5 N 0.5410(3) 0.8372(4) 0.5433(3) 0.042(2) Uani 1 1 d . . . . .
H5A H 0.533330 0.824973 0.571017 0.051 Uiso 1 1 calc R U . . .
H5B H 0.519055 0.841921 0.521698 0.051 Uiso 1 1 calc R U . . .
N6 N 0.6211(3) 0.9054(2) 0.6762(2) 0.0230(14) Uani 1 1 d . . . . .
N7 N 0.6396(2) 0.8484(2) 0.7256(2) 0.0236(14) Uani 1 1 d . . . . .
N8 N 0.6430(3) 0.8563(2) 0.8089(2) 0.0309(17) Uani 1 1 d . . . . .
N9 N 0.6226(3) 0.9903(2) 0.6733(2) 0.0212(13) Uani 1 1 d . . . . .
N10 N 0.6578(4) 0.7849(3) 0.7720(3) 0.042(2) Uani 1 1 d . . . . .
H10A H 0.659824 0.767400 0.746195 0.051 Uiso 1 1 calc R U . . .
H10B H 0.662973 0.771996 0.799976 0.051 Uiso 1 1 calc R U . . .
C1 C 0.6631(3) 0.8569(3) 0.5594(3) 0.0212(16) Uani 1 1 d . . . . .
C2 C 0.6412(3) 0.8769(3) 0.4831(3) 0.0219(16) Uani 1 1 d . . . . .
C3 C 0.5855(3) 0.8483(3) 0.5343(3) 0.0252(17) Uani 1 1 d . . . . .
C4 C 0.6165(3) 0.9466(3) 0.6519(3) 0.0215(15) Uani 1 1 d . . . . .
C5 C 0.6300(3) 0.8949(3) 0.7218(3) 0.0200(15) Uani 1 1 d . . . . .
C6 C 0.6471(3) 0.8305(3) 0.7687(3) 0.0284(18) Uani 1 1 d . . . . .
In4 In 0.41673(4) 0.91673(4) 0.58327(4) 0.0705(4) Uani 1 3 d S T P . .
Cl5 Cl 0.4395(2) 0.8881(3) 0.50465(19) 0.0585(16) Uani 0.5 1 d . . P A 1
Cl6 Cl 0.4295(2) 0.8292(3) 0.5921(4) 0.085(3) Uani 0.5 1 d . . P A 2
N14 N 0.3751(7) 0.8751(7) 0.6249(7) 0.053(3) Uani 0.5 3 d S TU P A 3
H14A H 0.344771 0.875971 0.613952 0.063 Uiso 0.1667 1 calc R U P A 3
H14B H 0.375971 0.886048 0.655229 0.063 Uiso 0.1667 1 calc R U P A 3
H14C H 0.386048 0.844771 0.624029 0.063 Uiso 0.1667 1 calc R U P A 3
N13 N 0.4560(11) 0.9560(11) 0.5440(11) 0.086(3) Uani 0.5 3 d S TU P A 4
H13A H 0.467748 0.938405 0.519654 0.104 Uiso 0.1667 1 calc R U P A 4
H13C H 0.480346 0.967748 0.561595 0.104 Uiso 0.1667 1 calc R U P A 4
H13B H 0.438405 0.980346 0.532252 0.104 Uiso 0.1667 1 calc R U P A 4
N11 N 0.6847(6) 0.7057(6) 0.5562(5) 0.092(4) Uani 1 1 d D U . . .
H11D H 0.6794(19) 0.6968(18) 0.5217(11) 0.110 Uiso 1 1 d D U . . .
H11C H 0.7141(11) 0.7243(18) 0.558(2) 0.110 Uiso 1 1 d D U . . .
H11A H 0.6575(13) 0.7239(19) 0.5675(12) 0.110 Uiso 1 1 d D U . . .
H11B H 0.681(2) 0.6719(11) 0.564(2) 0.110 Uiso 1 1 d D U . . .
N12 N 0.6204(8) 0.7409(8) 0.4904(8) 0.074(6) Uani 0.5 1 d D U P . .
H12C H 0.6487(14) 0.7578(15) 0.5036(17) 0.089 Uiso 0.5 1 d D U P . .
H12B H 0.6000(19) 0.7643(17) 0.4738(18) 0.089 Uiso 0.5 1 d D U P . .
H12D H 0.6017(15) 0.728(2) 0.5185(13) 0.089 Uiso 0.5 1 d D U P . .
H12A H 0.629(2) 0.7159(17) 0.4696(15) 0.089 Uiso 0.5 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 Cl1 2.433(2) . ?
In1 Cl2 2.436(2) . ?
In1 N1 2.274(6) . ?
In1 N4 2.286(7) . ?
In1 N6 2.264(6) . ?
In1 N7 2.278(7) . ?
In2 Cl3 2.519(3) 42_546 ?
In2 Cl3 2.519(3) . ?
In2 N9 2.179(6) . ?
In2 N9 2.179(6) 19_664 ?
In2 N9 2.179(6) 42_546 ?
In2 N9 2.179(6) 28_466 ?
In3 Cl4 2.546(4) . ?
In3 Cl4 2.546(4) 46_465 ?
In3 N2 2.137(6) 27_645 ?
In3 N2 2.137(6) . ?
In3 N2 2.137(6) 46_465 ?
In3 N2 2.137(6) 24_664 ?
N1 C1 1.339(11) . ?
N1 C3 1.361(11) . ?
N2 C1 1.335(11) . ?
N2 C2 1.367(10) . ?
N3 C2 1.337(11) . ?
N3 C3 1.363(11) . ?
N4 C1 1.342(11) . ?
N4 C2 1.358(11) 46_465 ?
N5 C3 1.317(11) . ?
N6 C4 1.353(10) . ?
N6 C5 1.343(10) . ?
N7 C5 1.342(10) . ?
N7 C6 1.334(11) . ?
N8 C4 1.321(11) 42_546 ?
N8 C6 1.352(11) . ?
N9 C4 1.383(10) . ?
N9 C5 1.339(10) 19_664 ?
N10 C6 1.325(12) . ?
In4 Cl5 2.445(5) 8_656 ?
In4 Cl5 2.445(5) 11_466 ?
In4 Cl5 2.445(5) . ?
In4 Cl6 2.505(8) . ?
In4 Cl6 2.505(8) 8_656 ?
In4 Cl6 2.505(8) 11_466 ?
In4 N14 2.03(4) . ?
In4 N13 1.92(5) . ?

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 Cl2 96.30(8) . . ?
N1 In1 Cl1 92.88(19) . . ?
N1 In1 Cl2 106.30(17) . . ?
N1 In1 N4 57.6(2) . . ?
N1 In1 N7 160.3(2) . . ?
N4 In1 Cl1 150.48(18) . . ?
N4 In1 Cl2 92.05(18) . . ?
N6 In1 Cl1 99.29(19) . . ?
N6 In1 Cl2 145.79(18) . . ?
N6 In1 N1 103.1(2) . . ?
N6 In1 N4 89.2(3) . . ?
N6 In1 N7 57.6(2) . . ?
N7 In1 Cl1 94.42(18) . . ?
N7 In1 Cl2 91.03(18) . . ?
N7 In1 N4 113.7(3) . . ?
Cl3 In2 Cl3 180.0 . 42_546 ?
N9 In2 Cl3 91.79(19) . 42_546 ?
N9 In2 Cl3 88.20(19) 28_466 . ?
N9 In2 Cl3 88.20(19) 19_664 42_546 ?
N9 In2 Cl3 91.80(19) 19_664 . ?
N9 In2 Cl3 88.20(19) 42_546 42_546 ?
N9 In2 Cl3 88.21(19) . . ?
N9 In2 Cl3 91.80(19) 42_546 . ?
N9 In2 Cl3 91.80(19) 28_466 42_546 ?
N9 In2 N9 90.056(13) 28_466 42_546 ?
N9 In2 N9 176.4(4) 28_466 . ?
N9 In2 N9 90.056(13) 28_466 19_664 ?
N9 In2 N9 176.4(4) 19_664 42_546 ?
N9 In2 N9 90.056(13) . 42_546 ?
N9 In2 N9 90.057(12) 19_664 . ?
Cl4 In3 Cl4 180.0 46_465 . ?
N2 In3 Cl4 92.0(2) 46_465 . ?
N2 In3 Cl4 88.0(2) 27_645 . ?
N2 In3 Cl4 88.0(2) 24_664 46_465 ?
N2 In3 Cl4 92.0(2) 24_664 . ?
N2 In3 Cl4 92.0(2) 27_645 46_465 ?
N2 In3 Cl4 92.0(2) . 46_465 ?
N2 In3 Cl4 88.0(2) . . ?
N2 In3 Cl4 88.0(2) 46_465 46_465 ?
N2 In3 N2 176.0(4) 46_465 24_664 ?
N2 In3 N2 90.069(15) . 24_664 ?
N2 In3 N2 90.069(15) 24_664 27_645 ?
N2 In3 N2 176.0(4) . 27_645 ?
N2 In3 N2 90.068(16) 46_465 27_645 ?
N2 In3 N2 90.068(15) . 46_465 ?
C1 N1 In1 96.4(5) . . ?
C1 N1 C3 117.9(7) . . ?
C3 N1 In1 142.0(6) . . ?
C1 N2 In3 118.3(5) . . ?
C1 N2 C2 117.3(7) . . ?
C2 N2 In3 123.1(5) . . ?
C2 N3 C3 115.3(7) . . ?
C1 N4 In1 95.8(5) . . ?
C1 N4 C2 131.0(7) . 46_465 ?
C2 N4 In1 132.6(5) 46_465 . ?
C4 N6 In1 128.7(5) . . ?
C5 N6 In1 96.8(5) . . ?
C5 N6 C4 133.8(7) . . ?
C5 N7 In1 96.2(5) . . ?
C6 N7 In1 145.1(6) . . ?
C6 N7 C5 118.3(7) . . ?
C4 N8 C6 116.3(7) 42_546 . ?
C4 N9 In2 123.3(5) . . ?
C5 N9 In2 119.7(5) 19_664 . ?
C5 N9 C4 116.3(7) 19_664 . ?
N1 C1 N4 110.1(7) . . ?
N2 C1 N1 121.7(7) . . ?
N2 C1 N4 128.1(7) . . ?
N3 C2 N2 123.9(7) . . ?
N3 C2 N4 114.2(7) . 24_664 ?
N4 C2 N2 121.9(7) 24_664 . ?
N1 C3 N3 122.7(7) . . ?
N5 C3 N1 119.6(8) . . ?
N5 C3 N3 117.6(8) . . ?
N6 C4 N9 122.1(7) . . ?
N8 C4 N6 114.2(7) 19_664 . ?
N8 C4 N9 123.7(7) 19_664 . ?
N7 C5 N6 109.3(6) . . ?
N9 C5 N6 128.4(7) 42_546 . ?
N9 C5 N7 122.2(7) 42_546 . ?
N7 C6 N8 123.1(8) . . ?
N10 C6 N7 117.9(8) . . ?
N10 C6 N8 119.0(8) . . ?
Cl5 In4 Cl5 98.5(2) . 11_466 ?
Cl5 In4 Cl5 98.5(2) 8_656 11_466 ?
Cl5 In4 Cl5 98.5(2) . 8_656 ?
Cl5 In4 Cl6 95.5(2) . 11_466 ?
Cl5 In4 Cl6 74.2(3) 8_656 8_656 ?
Cl5 In4 Cl6 165.1(3) . 8_656 ?
Cl5 In4 Cl6 165.1(3) 8_656 11_466 ?
Cl5 In4 Cl6 95.5(2) 11_466 8_656 ?
Cl5 In4 Cl6 74.2(3) 11_466 11_466 ?
Cl6 In4 Cl6 93.3(3) 11_466 8_656 ?
Cl6 In4 Cl6 93.3(3) 11_466 . ?
Cl6 In4 Cl6 93.3(3) 8_656 . ?
N14 In4 Cl5 118.94(18) . 11_466 ?
N14 In4 Cl5 118.96(18) . 8_656 ?
N14 In4 Cl6 57.10(19) . 8_656 ?
N14 In4 Cl6 57.08(19) . 11_466 ?
N13 In4 Cl5 60.95(18) . 11_466 ?
N13 In4 Cl5 61.16(18) . 8_656 ?
N13 In4 Cl6 122.79(19) . 11_466 ?
N13 In4 Cl6 122.94(19) . 8_656 ?

_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.770
_oxdiff_exptl_absorpt_empirical_full_min 0.133
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.001(13)
2 -0.001(13)

