# Supplementary Information (SI) for Materials Horizons.
# 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_YellowEmitting
_database_code_depnum_ccdc_archive 'CCDC 2514477'
loop_
_audit_author_name
_audit_author_address
'Kiyonori Takahashi'
;Kumamoto University
Japan
;
_audit_update_record             
;
2025-12-09 deposited with the CCDC.	2026-01-28 downloaded from the CCDC.
;
_audit_creation_date             2025-12-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Br3 In0.5), Br4 In, 2(C10 H22 N2)'
_chemical_formula_sum            'C20 H44 Br10 In2 N4'
_chemical_formula_weight         1369.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H44N4In2Br10
_chemical_oxdiff_usercomment     '293K, small crystal, Yellow'
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'
Br Br -0.2901 2.4595 '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      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                   7.7217(3)
_cell_length_b                   15.5478(7)
_cell_length_c                   16.9711(7)
_cell_angle_alpha                75.900(4)
_cell_angle_beta                 89.379(3)
_cell_angle_gamma                83.338(3)
_cell_volume                     1962.42(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11436
_cell_measurement_temperature    293.00(14)
_cell_measurement_theta_max      30.4880
_cell_measurement_theta_min      2.1520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.373
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.788
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23586
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.788
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.053
_diffrn_reflns_theta_min         2.050
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.00(14)
_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 0.788
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  79.00   0.50    1.42    --    5.68  37.00-120.00  172
  2  ω     -7.00  78.00   0.50    1.42    --    5.68  57.00 -30.00  170
  3  ω     -2.00  78.00   0.50    1.42    --    5.68  57.00  90.00  160
  4  ω    -10.00  37.00   0.50    1.42    --    5.68 -99.00 120.00   94
  5  ω     -6.00  29.00   0.50    1.42    --    5.68 -99.00 -30.00   70
  6  ω     -5.00  21.00   0.50    1.42    --   -5.45 -99.00 -60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0294748000
_diffrn_orient_matrix_UB_12      -0.0025407000
_diffrn_orient_matrix_UB_13      -0.0391882000
_diffrn_orient_matrix_UB_21      0.0309913000
_diffrn_orient_matrix_UB_22      -0.0457575000
_diffrn_orient_matrix_UB_23      0.0154473000
_diffrn_orient_matrix_UB_31      -0.0820157000
_diffrn_orient_matrix_UB_32      -0.0119590000
_diffrn_orient_matrix_UB_33      -0.0091256000
_diffrn_oxdiff_digest_hkl        
;
017346a0cab2d6df0b52aa2f84be2e051f182e
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6819
_reflns_number_total             9909
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.796
_refine_diff_density_min         -2.336
_refine_diff_density_rms         0.262
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         9909
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      0.992
_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)+(0.1184P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1806
_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) groups, All N(H,H) groups
2.a Ternary CH refined with riding coordinates:
 N20(H20), N31(H31), C14(H14), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 N28(H28A,H28B), N17(H17A,H17B), C19(H19A,H19B), C15(H15A,H15B), C30(H30A,
 H30B), C18(H18A,H18B), C16(H16A,H16B), C29(H29A,H29B), C26(H26A,H26B),
 C27(H27A,H27B), C23(H23A,H23B), C24(H24A,H24B), C21(H21A,H21B), C32(H32A,H32B),
  C35(H35A,H35B), C22(H22A,H22B), C33(H33A,H33B), C34(H34A,H34B), C2(H2A,H2B),
 C3(H3A,H3B)
;
_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 1.000000 0.500000 0.500000 0.03210(15) Uani 1 2 d S . P . .
In2 In 0.500000 0.500000 1.000000 0.03863(17) Uani 1 2 d S . P . .
In3 In -0.02193(7) 0.98186(4) 0.26623(3) 0.05352(17) Uani 1 1 d . . . . .
Br6 Br 0.69006(7) 0.58276(4) 0.52973(3) 0.03577(16) Uani 1 1 d . . . . .
Br7 Br 0.79019(8) 0.41314(5) 0.95788(4) 0.04112(17) Uani 1 1 d . . . . .
Br8 Br 0.98759(8) 0.60661(5) 0.34813(4) 0.04176(17) Uani 1 1 d . . . . .
Br9 Br 0.83589(9) 0.38063(5) 0.45086(4) 0.04636(19) Uani 1 1 d . . . . .
Br10 Br 0.30244(9) 0.38172(6) 0.96434(4) 0.04805(19) Uani 1 1 d . . . . .
Br11 Br 0.54256(9) 0.39925(6) 1.15064(4) 0.0495(2) Uani 1 1 d . . . . .
Br4 Br 0.19769(16) 1.03314(8) 0.16216(8) 0.0916(4) Uani 1 1 d . . . . .
Br5 Br -0.17180(15) 0.86541(9) 0.22789(8) 0.0950(4) Uani 1 1 d . . . . .
Br12 Br -0.23206(15) 1.11374(9) 0.27151(9) 0.0976(4) Uani 1 1 d . . . . .
Br13 Br 0.14029(18) 0.92154(12) 0.39650(8) 0.1132(5) Uani 1 1 d . . . . .
N20 N 0.7791(7) 0.7409(4) 0.6305(3) 0.0394(12) Uani 1 1 d . . . . .
H20 H 0.794349 0.701102 0.593595 0.047 Uiso 1 1 calc R U . . .
N31 N 0.4000(8) 0.7604(4) 0.1131(3) 0.0463(14) Uani 1 1 d . . . . .
H31 H 0.422877 0.715513 0.081353 0.056 Uiso 1 1 calc R U . . .
N28 N 0.4252(8) 0.6231(4) 0.3667(3) 0.0455(14) Uani 1 1 d . . . . .
H28A H 0.471579 0.596269 0.415488 0.055 Uiso 1 1 calc R U . . .
H28B H 0.310589 0.621017 0.369382 0.055 Uiso 1 1 calc R U . . .
C14 C 0.8932(8) 0.6958(5) 0.7052(3) 0.0362(13) Uani 1 1 d . . . . .
H14 H 1.014094 0.704362 0.690342 0.043 Uiso 1 1 calc R U . . .
N17 N 0.9865(9) 0.5944(5) 0.8675(3) 0.0544(16) Uani 1 1 d . . . . .
H17A H 1.069312 0.570650 0.905116 0.065 Uiso 1 1 calc R U . . .
H17B H 0.884687 0.580645 0.889110 0.065 Uiso 1 1 calc R U . . .
C19 C 0.8833(8) 0.5965(4) 0.7300(3) 0.0336(13) Uani 1 1 d . . . . .
H19A H 0.905266 0.571032 0.683510 0.040 Uiso 1 1 calc R U . . .
H19B H 0.767688 0.585023 0.749559 0.040 Uiso 1 1 calc R U . . .
C25 C 0.4604(8) 0.7150(5) 0.1998(3) 0.0392(14) Uani 1 1 d . . . . .
H25 H 0.587386 0.714225 0.201742 0.047 Uiso 1 1 calc R U . . .
C15 C 0.8520(9) 0.7365(5) 0.7776(4) 0.0418(15) Uani 1 1 d . . . . .
H15A H 0.857028 0.800490 0.761487 0.050 Uiso 1 1 calc R U . . .
H15B H 0.735306 0.726272 0.796360 0.050 Uiso 1 1 calc R U . . .
C30 C 0.4219(9) 0.6188(5) 0.2234(4) 0.0417(15) Uani 1 1 d . . . . .
H30A H 0.296813 0.616793 0.223351 0.050 Uiso 1 1 calc R U . . .
H30B H 0.472255 0.587399 0.184239 0.050 Uiso 1 1 calc R U . . .
C18 C 1.0184(9) 0.5536(5) 0.7966(4) 0.0449(15) Uani 1 1 d . . . . .
H18A H 1.011454 0.489892 0.813605 0.054 Uiso 1 1 calc R U . . .
H18B H 1.134387 0.562603 0.776088 0.054 Uiso 1 1 calc R U . . .
C16 C 0.9842(10) 0.6939(5) 0.8456(4) 0.0470(17) Uani 1 1 d . . . . .
H16A H 1.099173 0.709227 0.828367 0.056 Uiso 1 1 calc R U . . .
H16B H 0.954577 0.716777 0.892918 0.056 Uiso 1 1 calc R U . . .
C29 C 0.4975(9) 0.5740(5) 0.3069(4) 0.0473(16) Uani 1 1 d . . . . .
H29A H 0.469862 0.512926 0.322616 0.057 Uiso 1 1 calc R U . . .
H29B H 0.623430 0.572648 0.306099 0.057 Uiso 1 1 calc R U . . .
C26 C 0.3856(10) 0.7646(5) 0.2612(4) 0.0447(16) Uani 1 1 d . . . . .
H26A H 0.259671 0.766189 0.261486 0.054 Uiso 1 1 calc R U . . .
H26B H 0.413683 0.825653 0.246127 0.054 Uiso 1 1 calc R U . . .
C27 C 0.4603(11) 0.7187(5) 0.3455(4) 0.0498(18) Uani 1 1 d . . . . .
H27A H 0.584927 0.721791 0.346611 0.060 Uiso 1 1 calc R U . . .
H27B H 0.406953 0.748750 0.385074 0.060 Uiso 1 1 calc R U . . .
C23 C 0.5868(8) 0.7514(5) 0.6481(4) 0.0487(17) Uani 1 1 d . . . . .
H23A H 0.565300 0.788822 0.686084 0.058 Uiso 1 1 calc R U . . .
H23B H 0.550708 0.693350 0.673052 0.058 Uiso 1 1 calc R U . . .
C24 C 0.4809(10) 0.7927(6) 0.5711(5) 0.059(2) Uani 1 1 d . . . . .
H24A H 0.492354 0.752081 0.535672 0.071 Uiso 1 1 calc R U . . .
H24B H 0.358804 0.802016 0.584511 0.071 Uiso 1 1 calc R U . . .
C21 C 0.8383(11) 0.8260(6) 0.5864(5) 0.061(2) Uani 1 1 d . . . . .
H21A H 0.960052 0.815682 0.572890 0.074 Uiso 1 1 calc R U . . .
H21B H 0.828733 0.867266 0.621319 0.074 Uiso 1 1 calc R U . . .
C32 C 0.2077(10) 0.7932(6) 0.1030(4) 0.058(2) Uani 1 1 d . . . . .
H32A H 0.140648 0.744319 0.125973 0.070 Uiso 1 1 calc R U . . .
H32B H 0.179840 0.839327 0.132210 0.070 Uiso 1 1 calc R U . . .
C35 C 0.5032(13) 0.8351(6) 0.0759(5) 0.070(2) Uani 1 1 d . . . . .
H35A H 0.626573 0.813599 0.080829 0.084 Uiso 1 1 calc R U . . .
H35B H 0.481923 0.881997 0.104656 0.084 Uiso 1 1 calc R U . . .
C22 C 0.7314(13) 0.8677(7) 0.5088(6) 0.077(3) Uani 1 1 d . . . . .
H22A H 0.768927 0.925215 0.483072 0.092 Uiso 1 1 calc R U . . .
H22B H 0.750455 0.829585 0.471216 0.092 Uiso 1 1 calc R U . . .
C33 C 0.1586(17) 0.8302(8) 0.0145(6) 0.097(4) Uani 1 1 d . . . . .
H33A H 0.180044 0.782992 -0.013875 0.116 Uiso 1 1 calc R U . . .
H33B H 0.035056 0.851338 0.009580 0.116 Uiso 1 1 calc R U . . .
C34 C 0.260(2) 0.9052(7) -0.0243(6) 0.103(4) Uani 1 1 d . . . . .
H34A H 0.232193 0.954771 0.000879 0.123 Uiso 1 1 calc R U . . .
H34B H 0.229679 0.925826 -0.081615 0.123 Uiso 1 1 calc R U . . .
C2 C 0.4527(18) 0.8728(8) -0.0137(5) 0.095(4) Uani 1 1 d . . . . .
H2A H 0.519298 0.921937 -0.036487 0.113 Uiso 1 1 calc R U . . .
H2B H 0.481463 0.826861 -0.043010 0.113 Uiso 1 1 calc R U . . .
C3 C 0.5391(13) 0.8797(6) 0.5277(6) 0.076(3) Uani 1 1 d . . . . .
H3A H 0.518510 0.922167 0.561201 0.091 Uiso 1 1 calc R U . . .
H3B H 0.471974 0.903406 0.477551 0.091 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 Br6 2.6858(6) 2_766 ?
In1 Br6 2.6858(6) . ?
In1 Br8 2.6994(6) 2_766 ?
In1 Br8 2.6994(6) . ?
In1 Br9 2.6587(6) . ?
In1 Br9 2.6587(6) 2_766 ?
In2 Br7 2.6625(6) 2_667 ?
In2 Br7 2.6625(6) . ?
In2 Br10 2.6997(7) . ?
In2 Br10 2.6997(7) 2_667 ?
In2 Br11 2.6543(7) 2_667 ?
In2 Br11 2.6543(7) . ?
In3 Br4 2.4887(11) . ?
In3 Br5 2.4732(11) . ?
In3 Br12 2.4819(12) . ?
In3 Br13 2.4726(13) . ?
N20 H20 0.9800 . ?
N20 C14 1.524(8) . ?
N20 C23 1.509(8) . ?
N20 C21 1.473(9) . ?
N31 H31 0.9800 . ?
N31 C25 1.520(8) . ?
N31 C32 1.510(10) . ?
N31 C35 1.494(10) . ?
N28 H28A 0.8900 . ?
N28 H28B 0.8900 . ?
N28 C29 1.479(9) . ?
N28 C27 1.497(10) . ?
C14 H14 0.9800 . ?
C14 C19 1.509(9) . ?
C14 C15 1.529(8) . ?
N17 H17A 0.8900 . ?
N17 H17B 0.8900 . ?
N17 C18 1.496(8) . ?
N17 C16 1.498(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.519(9) . ?
C25 H25 0.9800 . ?
C25 C30 1.515(10) . ?
C25 C26 1.513(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.519(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.509(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.521(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.510(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C3 1.491(12) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.523(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.507(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C2 1.526(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C3 1.516(14) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.495(16) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C2 1.513(18) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?

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
Br6 In1 Br6 180.0 2_766 . ?
Br6 In1 Br8 89.61(2) . . ?
Br6 In1 Br8 89.61(2) 2_766 2_766 ?
Br6 In1 Br8 90.39(2) 2_766 . ?
Br6 In1 Br8 90.39(2) . 2_766 ?
Br8 In1 Br8 180.0 2_766 . ?
Br9 In1 Br6 89.40(2) . . ?
Br9 In1 Br6 89.40(2) 2_766 2_766 ?
Br9 In1 Br6 90.60(2) 2_766 . ?
Br9 In1 Br6 90.60(2) . 2_766 ?
Br9 In1 Br8 88.70(2) . 2_766 ?
Br9 In1 Br8 91.30(2) . . ?
Br9 In1 Br8 88.69(2) 2_766 . ?
Br9 In1 Br8 91.30(2) 2_766 2_766 ?
Br9 In1 Br9 180.0 2_766 . ?
Br7 In2 Br7 180.0 . 2_667 ?
Br7 In2 Br10 91.79(2) . . ?
Br7 In2 Br10 88.21(2) . 2_667 ?
Br7 In2 Br10 91.79(2) 2_667 2_667 ?
Br7 In2 Br10 88.21(2) 2_667 . ?
Br10 In2 Br10 180.0 . 2_667 ?
Br11 In2 Br7 89.54(2) 2_667 2_667 ?
Br11 In2 Br7 89.54(2) . . ?
Br11 In2 Br7 90.46(2) . 2_667 ?
Br11 In2 Br7 90.46(2) 2_667 . ?
Br11 In2 Br10 90.64(2) . 2_667 ?
Br11 In2 Br10 90.64(2) 2_667 . ?
Br11 In2 Br10 89.36(2) . . ?
Br11 In2 Br10 89.36(2) 2_667 2_667 ?
Br11 In2 Br11 180.0 2_667 . ?
Br5 In3 Br4 109.53(4) . . ?
Br5 In3 Br12 110.82(5) . . ?
Br12 In3 Br4 107.47(5) . . ?
Br13 In3 Br4 106.50(5) . . ?
Br13 In3 Br5 110.99(6) . . ?
Br13 In3 Br12 111.37(5) . . ?
C14 N20 H20 106.2 . . ?
C23 N20 H20 106.2 . . ?
C23 N20 C14 113.8(5) . . ?
C21 N20 H20 106.2 . . ?
C21 N20 C14 112.0(5) . . ?
C21 N20 C23 111.8(6) . . ?
C25 N31 H31 106.7 . . ?
C32 N31 H31 106.7 . . ?
C32 N31 C25 114.9(5) . . ?
C35 N31 H31 106.7 . . ?
C35 N31 C25 111.8(5) . . ?
C35 N31 C32 109.5(7) . . ?
H28A N28 H28B 107.8 . . ?
C29 N28 H28A 109.1 . . ?
C29 N28 H28B 109.1 . . ?
C29 N28 C27 112.7(5) . . ?
C27 N28 H28A 109.1 . . ?
C27 N28 H28B 109.1 . . ?
N20 C14 H14 107.2 . . ?
N20 C14 C15 113.2(5) . . ?
C19 C14 N20 111.7(4) . . ?
C19 C14 H14 107.2 . . ?
C19 C14 C15 109.9(5) . . ?
C15 C14 H14 107.2 . . ?
H17A N17 H17B 107.7 . . ?
C18 N17 H17A 108.9 . . ?
C18 N17 H17B 108.9 . . ?
C18 N17 C16 113.3(6) . . ?
C16 N17 H17A 108.9 . . ?
C16 N17 H17B 108.9 . . ?
C14 C19 H19A 109.8 . . ?
C14 C19 H19B 109.8 . . ?
C14 C19 C18 109.2(5) . . ?
H19A C19 H19B 108.3 . . ?
C18 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
N31 C25 H25 107.2 . . ?
C30 C25 N31 111.5(5) . . ?
C30 C25 H25 107.2 . . ?
C26 C25 N31 113.1(6) . . ?
C26 C25 H25 107.2 . . ?
C26 C25 C30 110.4(5) . . ?
C14 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 C14 109.1(6) . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
C25 C30 H30A 109.7 . . ?
C25 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C29 C30 C25 109.8(5) . . ?
C29 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
N17 C18 C19 109.7(6) . . ?
N17 C18 H18A 109.7 . . ?
N17 C18 H18B 109.7 . . ?
C19 C18 H18A 109.7 . . ?
C19 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
N17 C16 C15 110.5(5) . . ?
N17 C16 H16A 109.5 . . ?
N17 C16 H16B 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N28 C29 C30 110.0(6) . . ?
N28 C29 H29A 109.7 . . ?
N28 C29 H29B 109.7 . . ?
C30 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C25 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C25 C26 C27 110.1(6) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
N28 C27 C26 109.5(5) . . ?
N28 C27 H27A 109.8 . . ?
N28 C27 H27B 109.8 . . ?
C26 C27 H27A 109.8 . . ?
C26 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
N20 C23 H23A 109.4 . . ?
N20 C23 H23B 109.4 . . ?
N20 C23 C24 111.0(6) . . ?
H23A C23 H23B 108.0 . . ?
C24 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C3 C24 C23 111.5(7) . . ?
C3 C24 H24A 109.3 . . ?
C3 C24 H24B 109.3 . . ?
N20 C21 H21A 109.3 . . ?
N20 C21 H21B 109.3 . . ?
N20 C21 C22 111.8(6) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
N31 C32 H32A 109.5 . . ?
N31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 N31 110.8(8) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
N31 C35 H35A 109.5 . . ?
N31 C35 H35B 109.5 . . ?
N31 C35 C2 110.6(8) . . ?
H35A C35 H35B 108.1 . . ?
C2 C35 H35A 109.5 . . ?
C2 C35 H35B 109.5 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C3 C22 C21 110.3(8) . . ?
C3 C22 H22A 109.6 . . ?
C3 C22 H22B 109.6 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 C32 111.7(8) . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C33 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
C33 C34 C2 109.0(10) . . ?
H34A C34 H34B 108.3 . . ?
C2 C34 H34A 109.9 . . ?
C2 C34 H34B 109.9 . . ?
C35 C2 H2A 109.4 . . ?
C35 C2 H2B 109.4 . . ?
C34 C2 C35 111.3(8) . . ?
C34 C2 H2A 109.4 . . ?
C34 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C24 C3 C22 110.4(8) . . ?
C24 C3 H3A 109.6 . . ?
C24 C3 H3B 109.6 . . ?
C22 C3 H3A 109.6 . . ?
C22 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?

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
N20 C14 C19 C18 171.9(5) . . . . ?
N20 C14 C15 C16 -174.1(5) . . . . ?
N20 C23 C24 C3 -55.6(9) . . . . ?
N20 C21 C22 C3 55.7(11) . . . . ?
N31 C25 C30 C29 175.1(5) . . . . ?
N31 C25 C26 C27 -176.5(5) . . . . ?
N31 C32 C33 C34 -58.4(13) . . . . ?
N31 C35 C2 C34 57.9(12) . . . . ?
C14 N20 C23 C24 -177.5(6) . . . . ?
C14 N20 C21 C22 176.1(7) . . . . ?
C14 C19 C18 N17 58.3(7) . . . . ?
C14 C15 C16 N17 -55.8(8) . . . . ?
C19 C14 C15 C16 60.2(7) . . . . ?
C25 N31 C32 C33 -175.4(7) . . . . ?
C25 N31 C35 C2 174.0(8) . . . . ?
C25 C30 C29 N28 57.7(7) . . . . ?
C25 C26 C27 N28 -56.2(8) . . . . ?
C15 C14 C19 C18 -61.6(6) . . . . ?
C30 C25 C26 C27 57.8(7) . . . . ?
C18 N17 C16 C15 55.1(8) . . . . ?
C16 N17 C18 C19 -55.9(8) . . . . ?
C29 N28 C27 C26 57.3(8) . . . . ?
C26 C25 C30 C29 -58.3(7) . . . . ?
C27 N28 C29 C30 -58.3(7) . . . . ?
C23 N20 C14 C19 75.4(6) . . . . ?
C23 N20 C14 C15 -49.3(7) . . . . ?
C23 N20 C21 C22 -54.9(9) . . . . ?
C23 C24 C3 C22 56.9(10) . . . . ?
C21 N20 C14 C19 -156.7(6) . . . . ?
C21 N20 C14 C15 78.6(7) . . . . ?
C21 N20 C23 C24 54.4(8) . . . . ?
C21 C22 C3 C24 -56.3(10) . . . . ?
C32 N31 C25 C30 80.8(7) . . . . ?
C32 N31 C25 C26 -44.3(8) . . . . ?
C32 N31 C35 C2 -57.4(9) . . . . ?
C32 C33 C34 C2 56.9(13) . . . . ?
C35 N31 C25 C30 -153.5(6) . . . . ?
C35 N31 C25 C26 81.4(7) . . . . ?
C35 N31 C32 C33 57.7(9) . . . . ?
C33 C34 C2 C35 -56.4(12) . . . . ?

_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 8.393
_oxdiff_exptl_absorpt_empirical_full_min 0.403
####################################################################### 
# 
# 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_GreenEmitting
_database_code_depnum_ccdc_archive 'CCDC 2514478'
loop_
_audit_author_name
_audit_author_address
'Kiyonori Takahashi'
;Kumamoto University
Japan
;
_audit_update_record             
;
2025-12-09 deposited with the CCDC.	2026-01-28 downloaded from the CCDC.
;
_audit_creation_date             2025-12-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Br3 In0.5), Br4 In, 2(C10 H22 N2)'
_chemical_formula_sum            'C20 H44 Br10 In2 N4'
_chemical_formula_weight         1369.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         C23H38Br10In2N
_chemical_oxdiff_usercomment     'big green'
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'
Br Br -0.2901 2.4595 '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      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                   7.72610(10)
_cell_length_b                   15.5423(2)
_cell_length_c                   16.9698(2)
_cell_angle_alpha                75.9160(10)
_cell_angle_beta                 89.3570(10)
_cell_angle_gamma                83.2760(10)
_cell_volume                     1962.59(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    35528
_cell_measurement_temperature    292.95(10)
_cell_measurement_theta_max      28.8900
_cell_measurement_theta_min      2.0410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
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    2.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            84824
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.190
_diffrn_reflns_theta_min         2.050
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.95(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 0.911
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00 104.00   0.50    0.68    --   21.93  19.00   0.00  258
  2  ω    -24.00 104.00   0.50    0.68    --   21.93  72.00   4.00  256
  3  ω    -21.00 104.00   0.50    0.68    --   21.93  57.00-120.00  250
  4  ω    -21.00 104.00   0.50    0.68    --   21.93  57.00-150.00  250
  5  ω    -25.00 104.00   0.50    0.68    --   21.93  19.00-180.00  258
  6  ω   -124.00  61.00   0.50    0.68    --  -21.77   0.00-180.00  370
  7  ω   -124.00  61.00   0.50    0.68    --  -21.77   0.00-120.00  370
  8  ω    -25.00  61.00   0.50    0.68    --  -21.77  19.00-150.00  172
  9  ω    -25.00  61.00   0.50    0.68    --  -21.77  19.00 -30.00  172
 10  ω    -41.00  61.00   0.50    0.68    --  -21.77  37.00 120.00  204
 11  ω    -67.00  61.00   0.50    0.68    --  -21.77  72.00   4.00  256
 12  ω   -124.00  61.00   0.50    0.68    --  -21.77   0.00-150.00  370
 13  ω    -72.00  67.00   0.50    0.68    --   21.93 -72.00-125.00  278
 14  ω     44.00 104.00   0.50    0.68    --   21.93-178.00 -30.00  120
 15  ω     44.00 104.00   0.50    0.68    --   21.93-178.00 150.00  120
 16  ω     46.00 104.00   0.50    0.68    --   21.93 178.00   0.00  116
 17  ω    -18.00  36.00   0.50    0.68    --  -21.77 -99.00 -90.00  108
 18  ω    -18.00  36.00   0.50    0.68    --  -21.77 -99.00-120.00  108
 19  ω    -18.00  36.00   0.50    0.68    --  -21.77 -99.00  30.00  108
 20  ω   -124.00 -43.00   0.50    0.68    --  -21.77-178.00  60.00  162
 21  ω   -107.00  20.00   0.50    0.68    --  -21.77 -57.00   0.00  254
 22  ω   -116.00  23.00   0.50    0.68    --  -21.77 -72.00-125.00  278
 23  ω   -123.00 -41.00   0.50    0.68    --  -21.77 178.00-180.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0233492000
_diffrn_orient_matrix_UB_12      0.0462355000
_diffrn_orient_matrix_UB_13      -0.0172566000
_diffrn_orient_matrix_UB_21      -0.0636156000
_diffrn_orient_matrix_UB_22      0.0013080000
_diffrn_orient_matrix_UB_23      0.0302805000
_diffrn_orient_matrix_UB_31      0.0628978000
_diffrn_orient_matrix_UB_32      0.0102750000
_diffrn_orient_matrix_UB_33      0.0253559000
_diffrn_oxdiff_digest_hkl        
;
01b9c289f721b320a5c2e6694373af6e3ef344
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7734
_reflns_number_total             9703
_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 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.949
_refine_diff_density_min         -1.965
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         9703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0457
_refine_ls_restrained_S_all      1.043
_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)+(0.0444P)²+5.1129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1093
_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) groups, All N(H,H) groups
2.a Ternary CH refined with riding coordinates:
 N00E(H00E), N00G(H00y), C00J(H00J), C00M(H00)
2.b Secondary CH2 refined with riding coordinates:
 N00F(H00w,H00x), N00H(H00a,H00b), C00I(H00c,H00d), C00K(H00z,H), C00L(H00f,
 H00g), C00N(H00h,H00i), C00O(H1,Ha), C00P(H00k,H00l), C00Q(H00m,H00n), C00R(H2,
 Hb), C00S(H3,Hc), C00T(H4,Hd), C00U(H00o,H00p), C00V(H00q,H00r), C00W(H00s,
 H00t), C00X(H5,He), C00Y(H00u,H00v), C00Z(H6,Hf), C010(H01a,H01b), C011(H01c,
 H01d)
;
_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 0.500000 0.000000 0.02586(11) Uani 1 2 d S . P . .
In02 In 0.500000 0.500000 0.500000 0.03259(12) Uani 1 2 d S . P . .
In03 In 1.02193(6) 1.01813(3) 0.23378(3) 0.04732(12) Uani 1 1 d . . . . .
Br04 Br 0.30988(6) 0.41725(3) -0.02975(3) 0.02974(11) Uani 1 1 d . . . . .
Br05 Br 0.01227(7) 0.39324(3) 0.15187(3) 0.03570(12) Uani 1 1 d . . . . .
Br06 Br 0.79003(6) 0.41309(4) 0.45788(3) 0.03489(12) Uani 1 1 d . . . . .
Br07 Br 0.30248(7) 0.38155(4) 0.46441(3) 0.04190(14) Uani 1 1 d . . . . .
Br08 Br -0.16390(7) 0.38065(4) -0.04915(3) 0.04023(13) Uani 1 1 d . . . . .
Br09 Br 0.54278(7) 0.39922(4) 0.65062(3) 0.04355(14) Uani 1 1 d . . . . .
Br1 Br 0.80229(12) 0.96678(6) 0.33784(6) 0.0853(3) Uani 1 1 d . . . . .
Br Br 1.23202(12) 0.88643(6) 0.22842(7) 0.0914(3) Uani 1 1 d . . . . .
Br2 Br 1.17187(12) 1.13452(6) 0.27212(7) 0.0890(3) Uani 1 1 d . . . . .
Br3 Br 0.85983(14) 1.07847(9) 0.10350(6) 0.1070(4) Uani 1 1 d . . . . .
N00E N 0.7786(5) 0.7398(3) 0.1309(2) 0.0314(9) Uani 1 1 d . . . . .
H00E H 0.794020 0.699695 0.094177 0.038 Uiso 1 1 calc R U . . .
N00F N 0.5752(6) 0.3772(3) 0.1329(2) 0.0386(10) Uani 1 1 d . . . . .
H00W H 0.689750 0.379369 0.129897 0.046 Uiso 1 1 calc R U . . .
H00X H 0.528283 0.404065 0.084188 0.046 Uiso 1 1 calc R U . . .
N00G N 0.6008(6) 0.2394(3) 0.3868(2) 0.0398(11) Uani 1 1 d . . . . .
H00Y H 0.578503 0.284578 0.418303 0.048 Uiso 1 1 calc R U . . .
N00H N 0.9861(7) 0.5944(3) 0.3677(3) 0.0466(12) Uani 1 1 d . . . . .
H00A H 1.068725 0.570631 0.405391 0.056 Uiso 1 1 calc R U . . .
H00B H 0.884178 0.581083 0.389288 0.056 Uiso 1 1 calc R U . . .
C00I C 0.8834(6) 0.5958(3) 0.2305(3) 0.0286(10) Uani 1 1 d . . . . .
H00C H 0.767788 0.584541 0.250195 0.034 Uiso 1 1 calc R U . . .
H00D H 0.905125 0.570171 0.184149 0.034 Uiso 1 1 calc R U . . .
C00J C 0.8935(6) 0.6956(3) 0.2054(3) 0.0277(10) Uani 1 1 d . . . . .
H00J H 1.014171 0.704118 0.190190 0.033 Uiso 1 1 calc R U . . .
C00K C 0.5791(7) 0.3808(3) 0.2772(3) 0.0332(11) Uani 1 1 d . . . . .
H00Z H 0.704279 0.382136 0.277249 0.040 Uiso 1 1 calc R U . . .
H H 0.529440 0.412331 0.316421 0.040 Uiso 1 1 calc R U . . .
C00L C 1.0179(7) 0.5531(4) 0.2968(3) 0.0393(12) Uani 1 1 d . . . . .
H00F H 1.010573 0.489422 0.314073 0.047 Uiso 1 1 calc R U . . .
H00G H 1.133787 0.561828 0.276271 0.047 Uiso 1 1 calc R U . . .
C00M C 0.5387(7) 0.2848(3) 0.3006(3) 0.0325(11) Uani 1 1 d . . . . .
H00 H 0.411754 0.285798 0.298823 0.039 Uiso 1 1 calc R U . . .
C00N C 0.8529(7) 0.7367(4) 0.2773(3) 0.0363(11) Uani 1 1 d . . . . .
H00H H 0.858016 0.800593 0.260862 0.044 Uiso 1 1 calc R U . . .
H00I H 0.736190 0.726619 0.296103 0.044 Uiso 1 1 calc R U . . .
C00O C 0.6142(7) 0.2355(4) 0.2385(3) 0.0373(12) Uani 1 1 d . . . . .
H1 H 0.740076 0.233973 0.238364 0.045 Uiso 1 1 calc R U . . .
HA H 0.586445 0.174400 0.253259 0.045 Uiso 1 1 calc R U . . .
C00P C 0.5864(7) 0.7514(4) 0.1478(3) 0.0423(13) Uani 1 1 d . . . . .
H00K H 0.565130 0.789703 0.185133 0.051 Uiso 1 1 calc R U . . .
H00L H 0.549471 0.693772 0.173485 0.051 Uiso 1 1 calc R U . . .
C00Q C 0.9847(8) 0.6943(4) 0.3453(3) 0.0410(13) Uani 1 1 d . . . . .
H00M H 1.099813 0.709268 0.327958 0.049 Uiso 1 1 calc R U . . .
H00N H 0.955337 0.717611 0.392416 0.049 Uiso 1 1 calc R U . . .
C00R C 0.5403(8) 0.2815(4) 0.1543(3) 0.0441(13) Uani 1 1 d . . . . .
H2 H 0.593746 0.251329 0.114845 0.053 Uiso 1 1 calc R U . . .
HB H 0.415723 0.278489 0.153119 0.053 Uiso 1 1 calc R U . . .
C00S C 0.5032(7) 0.4262(4) 0.1931(3) 0.0400(12) Uani 1 1 d . . . . .
H3 H 0.377310 0.427820 0.193906 0.048 Uiso 1 1 calc R U . . .
HC H 0.531120 0.487269 0.177613 0.048 Uiso 1 1 calc R U . . .
C00T C 0.7909(9) 0.2075(4) 0.3966(4) 0.0519(15) Uani 1 1 d . . . . .
H4 H 0.856912 0.256833 0.373892 0.062 Uiso 1 1 calc R U . . .
HD H 0.819251 0.161943 0.366795 0.062 Uiso 1 1 calc R U . . .
C00U C 0.8387(9) 0.8266(4) 0.0858(4) 0.0525(16) Uani 1 1 d . . . . .
H00O H 0.960317 0.816385 0.071950 0.063 Uiso 1 1 calc R U . . .
H00P H 0.829079 0.868083 0.120489 0.063 Uiso 1 1 calc R U . . .
C00V C 0.4806(8) 0.7920(4) 0.0705(4) 0.0554(16) Uani 1 1 d . . . . .
H00Q H 0.358290 0.801074 0.083472 0.066 Uiso 1 1 calc R U . . .
H00R H 0.493548 0.751337 0.035041 0.066 Uiso 1 1 calc R U . . .
C00W C 0.7305(11) 0.8669(5) 0.0088(4) 0.072(2) Uani 1 1 d . . . . .
H00S H 0.768630 0.923868 -0.018093 0.087 Uiso 1 1 calc R U . . .
H00T H 0.748262 0.827684 -0.027867 0.087 Uiso 1 1 calc R U . . .
C00X C 0.4952(10) 0.1653(4) 0.4249(4) 0.0601(18) Uani 1 1 d . . . . .
H5 H 0.512919 0.118525 0.395803 0.072 Uiso 1 1 calc R U . . .
HE H 0.372409 0.187963 0.420977 0.072 Uiso 1 1 calc R U . . .
C00Y C 0.5401(10) 0.8804(5) 0.0272(5) 0.071(2) Uani 1 1 d . . . . .
H00U H 0.473420 0.904849 -0.022951 0.085 Uiso 1 1 calc R U . . .
H00V H 0.520577 0.922451 0.061161 0.085 Uiso 1 1 calc R U . . .
C00Z C 0.5478(14) 0.1266(5) 0.5139(4) 0.086(3) Uani 1 1 d . . . . .
H6 H 0.518795 0.171939 0.543853 0.103 Uiso 1 1 calc R U . . .
HF H 0.481977 0.077100 0.536360 0.103 Uiso 1 1 calc R U . . .
C010 C 0.7381(16) 0.0948(5) 0.5244(4) 0.097(3) Uani 1 1 d . . . . .
H01A H 0.765653 0.044850 0.499635 0.116 Uiso 1 1 calc R U . . .
H01B H 0.767902 0.074354 0.581790 0.116 Uiso 1 1 calc R U . . .
C011 C 0.8432(13) 0.1692(5) 0.4854(4) 0.085(3) Uani 1 1 d . . . . .
H01C H 0.966130 0.146661 0.489366 0.102 Uiso 1 1 calc R U . . .
H01D H 0.825460 0.216158 0.514281 0.102 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In01 Br04 2.6850(5) 2_565 ?
In01 Br04 2.6850(5) . ?
In01 Br05 2.7003(5) . ?
In01 Br05 2.7003(5) 2_565 ?
In01 Br08 2.6584(5) . ?
In01 Br08 2.6584(5) 2_565 ?
In02 Br06 2.6612(5) . ?
In02 Br06 2.6612(5) 2_666 ?
In02 Br07 2.7023(5) . ?
In02 Br07 2.7024(5) 2_666 ?
In02 Br09 2.6542(5) 2_666 ?
In02 Br09 2.6542(5) . ?
In03 Br1 2.4897(8) . ?
In03 Br 2.4784(9) . ?
In03 Br2 2.4735(9) . ?
In03 Br3 2.4726(10) . ?
N00E C00J 1.521(6) . ?
N00E C00P 1.508(7) . ?
N00E C00U 1.503(7) . ?
N00F C00R 1.499(7) . ?
N00F C00S 1.483(7) . ?
N00G C00M 1.517(6) . ?
N00G C00T 1.492(8) . ?
N00G C00X 1.502(7) . ?
N00H C00L 1.500(7) . ?
N00H C00Q 1.504(7) . ?
C00I C00J 1.516(6) . ?
C00I C00L 1.512(7) . ?
C00J C00N 1.523(6) . ?
C00K C00M 1.516(7) . ?
C00K C00S 1.520(7) . ?
C00M C00O 1.520(7) . ?
C00N C00Q 1.517(8) . ?
C00O C00R 1.518(7) . ?
C00P C00V 1.512(8) . ?
C00T C011 1.519(9) . ?
C00U C00W 1.518(9) . ?
C00V C00Y 1.512(10) . ?
C00W C00Y 1.501(11) . ?
C00X C00Z 1.523(10) . ?
C00Z C010 1.493(13) . ?
C010 C011 1.507(12) . ?

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
Br04 In01 Br04 180.0 2_565 . ?
Br04 In01 Br05 89.634(15) . . ?
Br04 In01 Br05 90.366(15) . 2_565 ?
Br04 In01 Br05 90.367(15) 2_565 . ?
Br04 In01 Br05 89.633(15) 2_565 2_565 ?
Br05 In01 Br05 180.0 2_565 . ?
Br08 In01 Br04 89.354(16) . 2_565 ?
Br08 In01 Br04 90.647(16) 2_565 2_565 ?
Br08 In01 Br04 90.645(16) . . ?
Br08 In01 Br04 89.354(16) 2_565 . ?
Br08 In01 Br05 88.648(17) 2_565 2_565 ?
Br08 In01 Br05 88.649(17) . . ?
Br08 In01 Br05 91.351(17) 2_565 . ?
Br08 In01 Br05 91.352(17) . 2_565 ?
Br08 In01 Br08 180.0 2_565 . ?
Br06 In02 Br06 180.0 . 2_666 ?
Br06 In02 Br07 91.807(16) 2_666 2_666 ?
Br06 In02 Br07 88.192(16) 2_666 . ?
Br06 In02 Br07 91.810(16) . . ?
Br06 In02 Br07 88.191(16) . 2_666 ?
Br07 In02 Br07 180.0 . 2_666 ?
Br09 In02 Br06 90.486(17) 2_666 . ?
Br09 In02 Br06 90.486(17) . 2_666 ?
Br09 In02 Br06 89.514(17) . . ?
Br09 In02 Br06 89.514(17) 2_666 2_666 ?
Br09 In02 Br07 89.337(19) 2_666 2_666 ?
Br09 In02 Br07 90.663(19) 2_666 . ?
Br09 In02 Br07 90.664(18) . 2_666 ?
Br09 In02 Br07 89.336(19) . . ?
Br09 In02 Br09 180.0 2_666 . ?
Br In03 Br1 107.49(4) . . ?
Br2 In03 Br1 109.61(4) . . ?
Br2 In03 Br 110.72(4) . . ?
Br3 In03 Br1 106.49(4) . . ?
Br3 In03 Br 111.35(4) . . ?
Br3 In03 Br2 111.02(4) . . ?
C00P N00E C00J 114.5(4) . . ?
C00U N00E C00J 111.5(4) . . ?
C00U N00E C00P 111.1(4) . . ?
C00S N00F C00R 112.4(4) . . ?
C00T N00G C00M 115.3(4) . . ?
C00T N00G C00X 110.5(5) . . ?
C00X N00G C00M 111.6(4) . . ?
C00L N00H C00Q 113.3(4) . . ?
C00L C00I C00J 109.3(4) . . ?
N00E C00J C00N 113.3(4) . . ?
C00I C00J N00E 111.2(4) . . ?
C00I C00J C00N 110.0(4) . . ?
C00M C00K C00S 109.6(4) . . ?
N00H C00L C00I 109.6(4) . . ?
N00G C00M C00O 113.0(4) . . ?
C00K C00M N00G 111.0(4) . . ?
C00K C00M C00O 109.9(4) . . ?
C00Q C00N C00J 109.2(4) . . ?
C00R C00O C00M 110.4(5) . . ?
N00E C00P C00V 111.4(5) . . ?
N00H C00Q C00N 110.4(4) . . ?
N00F C00R C00O 109.8(4) . . ?
N00F C00S C00K 110.2(4) . . ?
N00G C00T C011 111.6(6) . . ?
N00E C00U C00W 110.9(5) . . ?
C00P C00V C00Y 110.6(5) . . ?
C00Y C00W C00U 111.2(6) . . ?
N00G C00X C00Z 110.8(6) . . ?
C00W C00Y C00V 109.6(6) . . ?
C010 C00Z C00X 112.1(7) . . ?
C00Z C010 C011 110.2(7) . . ?
C010 C011 C00T 111.2(6) . . ?

_olex2_exptl_crystal_mounting_method 'MiTeGen MicroMount'
_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 3.119
_oxdiff_exptl_absorpt_empirical_full_min 0.554
