# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_zl200113
_database_code_depnum_ccdc_archive 'CCDC 2119939'
loop_
_audit_author_name
_audit_author_address
'Zhou Lei'
;Southwest University
China
;
_audit_update_record             
;
2021-11-03 deposited with the CCDC.	2022-01-13 downloaded from the CCDC.
;
_audit_creation_date             2020-01-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br6 In, 3(Br), 2(C6 H7.55 N), 4(C6 H7.99 N)'
_chemical_formula_sum            'C36 H47.01 Br9 In N6'
_chemical_formula_weight         1397.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'In1 Br1 N1 C1 H1'
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'
Br Br -0.6763 1.2805 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   9.9742(2)
_cell_length_b                   21.4709(4)
_cell_length_c                   23.0872(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.957(2)
_cell_angle_gamma                90
_cell_volume                     4937.66(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5419
_cell_measurement_temperature    295.58(10)
_cell_measurement_theta_max      71.5440
_cell_measurement_theta_min      5.6270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.597
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
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    1.880
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2676
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8907
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.804
_diffrn_reflns_theta_min         3.834
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.58(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0243
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -17.00   1.00    5.77    --  -35.97 -38.00 120.00   88
  2  ω    -50.00 -22.00   1.00    5.77    --  -35.97  38.00  90.00   28
  3  ω     32.00  85.00   1.00    5.77    --   35.97-135.00 151.00   53
  4  ω    -11.00  18.00   1.00    5.77    --   35.97   0.00 -60.00   29
  5  ω     27.00  80.00   1.00    5.77    --   35.97-126.00 -60.00   53
  6  ω     10.00  56.00   1.00    5.77    --   35.97 -99.00   0.00   46
  7  ω     78.00 105.00   1.00    5.77    --   35.97   0.00 -60.00   27
  8  ω     41.00 124.00   1.00   23.09    --  107.97 -45.00   0.00   83
  9  ω     57.00  86.00   1.00   23.09    --  107.97 -95.00-120.00   29
 10  ω     62.00 117.00   1.00   23.09    --  107.97 -61.00  60.00   55
 11  ω    107.00 168.00   1.00   23.09    --  107.97 112.00 -30.00   61
 12  ω     48.00 100.00   1.00   23.09    --  107.97 -95.00 -90.00   52
 13  ω     67.00 124.00   1.00   23.09    --  107.97 -61.00 -90.00   57
 14  ω     49.00 107.00   1.00   23.09    --  107.97 -95.00  30.00   58
 15  ω     92.00 171.00   1.00   23.09    --  107.97  45.00 150.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0107332000
_diffrn_orient_matrix_UB_12      0.0037665000
_diffrn_orient_matrix_UB_13      0.0667069000
_diffrn_orient_matrix_UB_21      -0.0396837000
_diffrn_orient_matrix_UB_22      -0.0691371000
_diffrn_orient_matrix_UB_23      0.0036888000
_diffrn_orient_matrix_UB_31      0.1491562000
_diffrn_orient_matrix_UB_32      -0.0187509000
_diffrn_orient_matrix_UB_33      -0.0002198000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4098
_reflns_number_total             4715
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.946
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4715
_refine_ls_number_restraints     390
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      0.994
_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)+(0.0610P)²+24.9640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1165
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups, All N(H,H,H,H,H) groups, All N(H,H,H,
  H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C13A \\sim C13 \\sim C14 \\sim C14A \\sim C15 \\sim C15A \\sim C16 \\sim C17
\\sim C16A \\sim C17A \\sim C18A \\sim C18: within 1.7A with sigma of 0.001 and
sigma for terminal atoms of 0.002
C1A \\sim C1 \\sim C6 \\sim C6A \\sim C5A \\sim C5 \\sim C3A \\sim C4A \\sim
C2A \\sim C2 \\sim C4 \\sim C3: within 1.7A with sigma of 0.001 and sigma for
terminal atoms of 0.002
C7 \\sim C12 \\sim C11 \\sim C10A \\sim C10 \\sim C9A \\sim C12A \\sim C11A
\\sim C9 \\sim C8 \\sim C8A: within 1.7A with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Others
 Sof(H3BD)=Sof(H3BE)=Sof(H3BF)=Sof(C13A)=Sof(C18A)=Sof(H18A)=Sof(C17A)=
 Sof(H17A)=Sof(C16A)=Sof(H16A)=Sof(C15A)=Sof(H15A)=Sof(C14A)=Sof(H14A)=1-FVAR(1)
 Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C13)=Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15)=
 Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=FVAR(1)
 Sof(C6A)=Sof(H6A)=Sof(C5A)=Sof(H5A)=1-FVAR(2)
 Sof(C6)=Sof(H6)=Sof(C5)=Sof(H5)=FVAR(2)
 Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C2A)=Sof(H2A)=1-FVAR(3)
 Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C2)=Sof(H2)=FVAR(3)
 Sof(H1BD)=Sof(H1BE)=Sof(C1A)=1-FVAR(4)
 Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1)=FVAR(4)
 Sof(C10A)=Sof(H10A)=1-FVAR(5)
 Sof(C10)=Sof(H10)=FVAR(5)
 Sof(C11A)=Sof(H11A)=1-FVAR(6)
 Sof(C11)=Sof(H11)=FVAR(6)
 Sof(C12A)=Sof(H12A)=1-FVAR(7)
 Sof(C12)=Sof(H12)=FVAR(7)
 Sof(C9A)=1-FVAR(8)
 Sof(C9)=Sof(H9)=FVAR(8)
 Sof(C8A)=Sof(H8A)=1-FVAR(9)
 Sof(C8)=Sof(H8)=FVAR(9)
 Fixed Sof: H9A(0.5)
4.a Riding coordinates:
 N1(H1BD,H1BE)
4.b Me refined with riding coordinates:
 N1(H1AA,H1AB,H1AC), N3(H3AA,H3AB,H3AC), N3(H3BD,H3BE,H3BF)
4.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C6(H6), C5(H5), C3(H3), C4(H4), C2(H2), C18A(H18A),
 C17A(H17A), C16A(H16A), C15A(H15A), C14A(H14A), C6A(H6A), C5A(H5A), C3A(H3A),
 C4A(H4A), C2A(H2A), C10A(H10A), C11A(H11A), C12A(H12A), C9A(H9A), C8A(H8A)
4.d Fitted hexagon refined as free rotating group:
 C7(C8,C9,C10,C11,C12), C13(C14,C15,C16,C17,C18), C1(C6,C5,C3,C4,C2),
 C13A(C18A,C17A,C16A,C15A,C14A), C1A(C6A,C5A,C3A,C4A,C2A)
4.e Idealised Me refined as rotating group:
 N2(H2B,H2C,H2D)
;
_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 0.750000 0.250000 0.250000 0.03977(14) Uani 1 2 d S T P . .
Br3 Br 0.65193(6) 0.34184(3) 0.31268(2) 0.04914(16) Uani 1 1 d . . . . .
Br1 Br 0.64002(7) 0.30174(3) 0.15282(2) 0.05242(17) Uani 1 1 d . . . . .
Br2 Br 0.97464(6) 0.31458(3) 0.23791(3) 0.05463(17) Uani 1 1 d . . . . .
Br5 Br -0.250000 0.32068(5) 0.500000 0.0595(2) Uani 1 2 d S T P . .
Br4 Br 0.25949(8) 0.27926(5) 0.36542(3) 0.0771(3) Uani 1 1 d . . . . .
N1 N 0.5626(6) 0.2293(3) 0.4108(2) 0.0612(13) Uani 1 1 d . . . . .
H1AA H 0.561580 0.223393 0.372659 0.073 Uiso 0.55(3) 1 calc R . . A 1
H1AB H 0.509179 0.261149 0.418596 0.073 Uiso 0.55(3) 1 calc R . . A 1
H1AC H 0.645934 0.237706 0.424149 0.073 Uiso 0.55(3) 1 calc R . . A 1
H1BD H 0.568936 0.213012 0.377071 0.073 Uiso 0.45(3) 1 d R . . A 2
H1BE H 0.495026 0.254262 0.410260 0.073 Uiso 0.45(3) 1 d R . . A 2
N2 N -0.0369(5) 0.3451(2) 0.3903(2) 0.0560(12) Uani 1 1 d . . . . .
H2B H -0.093646 0.340252 0.359637 0.067 Uiso 1 1 calc GR . . . .
H2C H -0.075277 0.331613 0.421977 0.067 Uiso 1 1 calc GR . . . .
H2D H 0.037426 0.323280 0.385267 0.067 Uiso 1 1 calc GR . . . .
N3 N 0.8472(6) 0.6698(3) 0.2323(3) 0.0652(14) Uani 1 1 d . . . . .
H3AA H 0.912120 0.681988 0.209819 0.078 Uiso 0.616(6) 1 calc R . . B 1
H3AB H 0.771630 0.689843 0.222031 0.078 Uiso 0.616(6) 1 calc R . . B 1
H3AC H 0.870777 0.678368 0.269175 0.078 Uiso 0.616(6) 1 calc R . . B 1
H3BD H 0.884544 0.666092 0.268019 0.078 Uiso 0.384(6) 1 calc R . . B 2
H3BE H 0.904786 0.688249 0.209632 0.078 Uiso 0.384(6) 1 calc R . . B 2
H3BF H 0.772954 0.692642 0.233358 0.078 Uiso 0.384(6) 1 calc R . . B 2
C7 C -0.0029(8) 0.4111(3) 0.3972(3) 0.0839(12) Uani 1 1 d . U . . .
C8 C 0.1253(8) 0.4256(4) 0.4196(4) 0.0845(12) Uani 0.479(13) 1 d G U . C 1
H8 H 0.185691 0.393902 0.429626 0.101 Uiso 0.479(13) 1 calc R . . C 1
C9 C 0.1632(10) 0.4875(5) 0.4271(5) 0.0849(12) Uani 0.490(13) 1 d G U . C 1
H9 H 0.248971 0.497202 0.442146 0.102 Uiso 0.490(13) 1 calc R . . C 1
C10 C 0.0729(14) 0.5349(3) 0.4122(5) 0.0849(12) Uani 0.66(3) 1 d G U . C 1
H10 H 0.098297 0.576263 0.417208 0.102 Uiso 0.66(3) 1 calc R . . C 1
C11 C -0.0553(12) 0.5203(4) 0.3897(5) 0.0849(12) Uani 0.455(14) 1 d G U . C 1
H11 H -0.115657 0.552026 0.379750 0.102 Uiso 0.455(14) 1 calc R . . C 1
C12 C -0.0932(8) 0.4584(5) 0.3822(4) 0.0845(12) Uani 0.479(14) 1 d G U . C 1
H12 H -0.178940 0.448726 0.367230 0.101 Uiso 0.479(14) 1 calc R . . C 1
C13 C 0.8262(10) 0.6026(3) 0.2257(4) 0.0851(13) Uani 0.616(6) 1 d . U . B 1
C14 C 0.7294(9) 0.5724(4) 0.2566(4) 0.0853(13) Uani 0.616(6) 1 d G U . B 1
H14 H 0.681369 0.594350 0.283371 0.102 Uiso 0.616(6) 1 calc R . . B 1
C15 C 0.7045(9) 0.5094(4) 0.2475(4) 0.0857(13) Uani 0.616(6) 1 d G U . B 1
H15 H 0.639741 0.489155 0.268142 0.103 Uiso 0.616(6) 1 calc R . . B 1
C16 C 0.7763(9) 0.4765(3) 0.2074(4) 0.0858(13) Uani 0.616(6) 1 d G U . B 1
H16 H 0.759589 0.434376 0.201323 0.103 Uiso 0.616(6) 1 calc R . . B 1
C17 C 0.8730(9) 0.5068(4) 0.1765(4) 0.0859(13) Uani 0.616(6) 1 d G U . B 1
H17 H 0.921066 0.484792 0.149733 0.103 Uiso 0.616(6) 1 calc R . . B 1
C18 C 0.8980(9) 0.5698(4) 0.1856(4) 0.0855(13) Uani 0.616(6) 1 d G U . B 1
H18 H 0.962696 0.589987 0.164961 0.103 Uiso 0.616(6) 1 calc R . . B 1
C1 C 0.5133(13) 0.1712(4) 0.4398(5) 0.0846(13) Uani 0.55(3) 1 d . U . A 1
C6 C 0.5060(15) 0.1695(5) 0.4998(5) 0.0847(13) Uani 0.456(13) 1 d G U . A 1
H6 H 0.535920 0.203278 0.522116 0.102 Uiso 0.456(13) 1 calc R . . A 1
C5 C 0.4541(15) 0.1173(6) 0.5264(3) 0.0850(13) Uani 0.456(13) 1 d G U . A 1
H5 H 0.449232 0.116210 0.566471 0.102 Uiso 0.456(13) 1 calc R . . A 1
C3 C 0.4094(13) 0.0668(5) 0.4930(4) 0.0852(13) Uani 0.509(7) 1 d G U . A 1
H3 H 0.374641 0.031934 0.510778 0.102 Uiso 0.509(7) 1 calc R . . A 1
C4 C 0.4166(12) 0.0685(5) 0.4331(4) 0.0853(14) Uani 0.509(7) 1 d G U . A 1
H4 H 0.386738 0.034725 0.410728 0.102 Uiso 0.509(7) 1 calc R . . A 1
C2 C 0.4686(13) 0.1207(5) 0.4065(3) 0.0849(13) Uani 0.509(7) 1 d G U . A 1
H2 H 0.473425 0.121793 0.366372 0.102 Uiso 0.509(7) 1 calc R . . A 1
C13A C 0.8136(17) 0.6083(5) 0.2094(7) 0.0853(13) Uani 0.384(6) 1 d . U . B 2
C18A C 0.7539(16) 0.6013(5) 0.1541(6) 0.0855(13) Uani 0.384(6) 1 d G U . B 2
H18A H 0.734070 0.636216 0.131337 0.103 Uiso 0.384(6) 1 calc R . . B 2
C17A C 0.7237(15) 0.5422(6) 0.1327(5) 0.0858(13) Uani 0.384(6) 1 d G U . B 2
H17A H 0.683702 0.537473 0.095676 0.103 Uiso 0.384(6) 1 calc R . . B 2
C16A C 0.7533(16) 0.4900(5) 0.1667(6) 0.0858(13) Uani 0.384(6) 1 d G U . B 2
H16A H 0.733096 0.450440 0.152385 0.103 Uiso 0.384(6) 1 calc R . . B 2
C15A C 0.8131(15) 0.4970(5) 0.2220(6) 0.0858(13) Uani 0.384(6) 1 d G U . B 2
H15A H 0.832858 0.462148 0.244757 0.103 Uiso 0.384(6) 1 calc R . . B 2
C14A C 0.8432(15) 0.5562(7) 0.2434(5) 0.0855(13) Uani 0.384(6) 1 d G U . B 2
H14A H 0.883228 0.560890 0.280419 0.103 Uiso 0.384(6) 1 calc R . . B 2
C1A C 0.5423(14) 0.1828(5) 0.4507(5) 0.0845(13) Uani 0.45(3) 1 d . U . A 2
C6A C 0.4418(12) 0.1894(5) 0.4898(5) 0.0846(13) Uani 0.544(13) 1 d G U . A 2
H6A H 0.389467 0.225249 0.489356 0.102 Uiso 0.544(13) 1 calc R . . A 2
C5A C 0.4196(11) 0.1424(5) 0.5296(4) 0.0848(13) Uani 0.544(13) 1 d G U . A 2
H5A H 0.352408 0.146800 0.555757 0.102 Uiso 0.544(13) 1 calc R . . A 2
C3A C 0.4979(12) 0.0888(5) 0.5303(4) 0.0851(13) Uani 0.491(7) 1 d G U . A 2
H3A H 0.483010 0.057354 0.556899 0.102 Uiso 0.491(7) 1 calc R . . A 2
C4A C 0.5983(11) 0.0822(4) 0.4912(5) 0.0852(13) Uani 0.491(7) 1 d G U . A 2
H4A H 0.650673 0.046356 0.491639 0.102 Uiso 0.491(7) 1 calc R . . A 2
C2A C 0.6205(12) 0.1292(5) 0.4514(5) 0.0848(13) Uani 0.491(7) 1 d G U . A 2
H2A H 0.687734 0.124805 0.425237 0.102 Uiso 0.491(7) 1 calc R . . A 2
C10A C 0.021(4) 0.5351(14) 0.4002(13) 0.0848(12) Uani 0.34(3) 1 d . U . C 2
H10A H 0.005176 0.577635 0.402906 0.102 Uiso 0.34(3) 1 calc R . . C 2
C11A C 0.0085(17) 0.5103(8) 0.3584(7) 0.0848(12) Uani 0.545(14) 1 d . U . C 2
H11A H 0.020382 0.533057 0.324739 0.102 Uiso 0.545(14) 1 calc R . . C 2
C12A C -0.0235(18) 0.4488(8) 0.3525(7) 0.0844(12) Uani 0.521(14) 1 d . U . C 2
H12A H -0.059575 0.433614 0.317357 0.101 Uiso 0.521(14) 1 calc R . . C 2
C9A C 0.0696(19) 0.4943(8) 0.4569(7) 0.0849(12) Uani 0.510(13) 1 d . U . C 2
H9A H 0.112116 0.511160 0.490114 0.102 Uiso 0.5 1 calc R . . C 2
C8A C 0.0396(18) 0.4311(8) 0.4499(7) 0.0845(12) Uani 0.521(13) 1 d . U . C 2
H8A H 0.048958 0.403640 0.481023 0.101 Uiso 0.521(13) 1 calc R . . C 2


_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 Br3 2.6619(5) . ?
In1 Br3 2.6619(5) 7_655 ?
In1 Br1 2.6866(6) 7_655 ?
In1 Br1 2.6865(6) . ?
In1 Br2 2.6619(6) 7_655 ?
In1 Br2 2.6618(6) . ?
N1 H1AA 0.8900 . ?
N1 H1AB 0.8900 . ?
N1 H1AC 0.8900 . ?
N1 H1BD 0.8599 . ?
N1 H1BE 0.8599 . ?
N1 C1 1.511(9) . ?
N1 C1A 1.381(9) . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 H2D 0.8900 . ?
N2 C7 1.463(8) . ?
N3 H3AA 0.8900 . ?
N3 H3AB 0.8900 . ?
N3 H3AC 0.8900 . ?
N3 H3BD 0.8900 . ?
N3 H3BE 0.8900 . ?
N3 H3BF 0.8900 . ?
N3 C13 1.465(8) . ?
N3 C13A 1.454(11) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C7 C12A 1.319(18) . ?
C7 C8A 1.339(16) . ?
C8 H8 0.9300 . ?
C8 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
C15 H15 0.9300 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C1 C6 1.3900 . ?
C1 C2 1.3900 . ?
C6 H6 0.9300 . ?
C6 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C2 1.3900 . ?
C2 H2 0.9300 . ?
C13A C18A 1.3900 . ?
C13A C14A 1.3900 . ?
C18A H18A 0.9300 . ?
C18A C17A 1.3900 . ?
C17A H17A 0.9300 . ?
C17A C16A 1.3900 . ?
C16A H16A 0.9300 . ?
C16A C15A 1.3900 . ?
C15A H15A 0.9300 . ?
C15A C14A 1.3900 . ?
C14A H14A 0.9300 . ?
C1A C6A 1.3900 . ?
C1A C2A 1.3900 . ?
C6A H6A 0.9300 . ?
C6A C5A 1.3900 . ?
C5A H5A 0.9300 . ?
C5A C3A 1.3900 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9300 . ?
C4A C2A 1.3900 . ?
C2A H2A 0.9300 . ?
C10A H10A 0.9300 . ?
C10A C11A 1.10(3) . ?
C10A C9A 1.63(4) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.36(2) . ?
C12A H12A 0.9300 . ?
C9A H9A 0.9300 . ?
C9A C8A 1.40(2) . ?
C8A H8A 0.9300 . ?

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
Br3 In1 Br3 180.0 . 7_655 ?
Br3 In1 Br1 89.886(18) 7_655 . ?
Br3 In1 Br1 89.887(18) . 7_655 ?
Br3 In1 Br1 90.115(18) 7_655 7_655 ?
Br3 In1 Br1 90.113(18) . . ?
Br1 In1 Br1 180.0 . 7_655 ?
Br2 In1 Br3 90.341(19) . . ?
Br2 In1 Br3 89.659(19) 7_655 . ?
Br2 In1 Br3 89.659(19) . 7_655 ?
Br2 In1 Br3 90.341(19) 7_655 7_655 ?
Br2 In1 Br1 90.38(2) . . ?
Br2 In1 Br1 90.38(2) 7_655 7_655 ?
Br2 In1 Br1 89.62(2) . 7_655 ?
Br2 In1 Br1 89.62(2) 7_655 . ?
Br2 In1 Br2 180.0 . 7_655 ?
H1AA N1 H1AB 109.5 . . ?
H1AA N1 H1AC 109.5 . . ?
H1AB N1 H1AC 109.5 . . ?
H1BD N1 H1BE 109.5 . . ?
C1 N1 H1AA 109.5 . . ?
C1 N1 H1AB 109.5 . . ?
C1 N1 H1AC 109.5 . . ?
C1A N1 H1BD 109.3 . . ?
C1A N1 H1BE 108.6 . . ?
H2B N2 H2C 109.5 . . ?
H2B N2 H2D 109.5 . . ?
H2C N2 H2D 109.5 . . ?
C7 N2 H2B 109.5 . . ?
C7 N2 H2C 109.5 . . ?
C7 N2 H2D 109.5 . . ?
H3AA N3 H3AB 109.5 . . ?
H3AA N3 H3AC 109.5 . . ?
H3AB N3 H3AC 109.5 . . ?
H3BD N3 H3BE 109.5 . . ?
H3BD N3 H3BF 109.5 . . ?
H3BE N3 H3BF 109.5 . . ?
C13 N3 H3AA 109.5 . . ?
C13 N3 H3AB 109.5 . . ?
C13 N3 H3AC 109.5 . . ?
C13A N3 H3BD 109.5 . . ?
C13A N3 H3BE 109.5 . . ?
C13A N3 H3BF 109.5 . . ?
C8 C7 N2 117.5(6) . . ?
C8 C7 C12 120.0 . . ?
C12 C7 N2 122.5(6) . . ?
C12A C7 N2 119.0(8) . . ?
C12A C7 C8A 122.9(11) . . ?
C8A C7 N2 118.0(10) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 N3 120.4(6) . . ?
C14 C13 C18 120.0 . . ?
C18 C13 N3 119.5(6) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C6 C1 N1 119.8(8) . . ?
C6 C1 C2 120.0 . . ?
C2 C1 N1 120.1(8) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C3 120.0 . . ?
C3 C5 H5 120.0 . . ?
C5 C3 H3 120.0 . . ?
C4 C3 C5 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C4 C3 120.0 . . ?
C2 C4 H4 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C2 C1 120.0 . . ?
C4 C2 H2 120.0 . . ?
C18A C13A N3 120.8(10) . . ?
C18A C13A C14A 120.0 . . ?
C14A C13A N3 119.2(10) . . ?
C13A C18A H18A 120.0 . . ?
C17A C18A C13A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C18A C17A C16A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
N1 C1A C6A 119.7(8) . . ?
N1 C1A C2A 120.3(8) . . ?
C6A C1A C2A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C6A C5A C3A 120.0 . . ?
C3A C5A H5A 120.0 . . ?
C5A C3A H3A 120.0 . . ?
C5A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C3A C4A C2A 120.0 . . ?
C2A C4A H4A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C4A C2A C1A 120.0 . . ?
C4A C2A H2A 120.0 . . ?
C11A C10A H10A 121.3 . . ?
C11A C10A C9A 117(3) . . ?
C9A C10A H10A 121.3 . . ?
C10A C11A H11A 117.7 . . ?
C10A C11A C12A 125(2) . . ?
C12A C11A H11A 117.7 . . ?
C7 C12A C11A 119.4(14) . . ?
C7 C12A H12A 120.3 . . ?
C11A C12A H12A 120.3 . . ?
C10A C9A H9A 123.9 . . ?
C8A C9A C10A 112.1(17) . . ?
C8A C9A H9A 123.9 . . ?
C7 C8A C9A 118.2(15) . . ?
C7 C8A H8A 120.9 . . ?
C9A C8A H8A 120.9 . . ?

_shelx_SHELXL_version_number     2017/1

_olex2_date_sample_data_collection 2020-01-13
_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 1.913
_oxdiff_exptl_absorpt_empirical_full_min 0.662
