# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2166146'
loop_
_audit_author_name
_audit_author_address
lidongyang
;Jining University
China
;
_audit_update_record             
;
2022-04-12 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_audit_creation_date             2022-04-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br6 In, Br, 2(C6 H16 N2), 2(H2 O)'
_chemical_formula_sum            'C12 H36 Br7 In N4 O2'
_chemical_formula_weight         942.64
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.7222(10)
_cell_length_b                   12.5328(11)
_cell_length_c                   9.6047(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1411.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6316
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.412
_shelx_estimated_absorpt_T_min   0.358
_exptl_absorpt_coefficient_mu    10.763
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16742
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.708
_diffrn_reflns_theta_min         2.120
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                2827
_reflns_number_total             3306
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.034(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         3306
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      0.950
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0544
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.96601
 0.03399
2. Restrained distances
 H2E-H2_$1
 2.1 with sigma of 0.01
3.a Free rotating group:
 O2(H2D,H2E)
3.b Ternary CH refined with riding coordinates:
 N2(H2), N1(H1)
3.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C5(H5A,H5B), C4(H4A,H4B), C3(H3A,H3B)
3.d Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.0000 0.5000 0.33617(5) 0.02537(12) Uani 1 2 d S T P . .
Br4 Br 0.15570(5) 0.46090(5) 0.53842(6) 0.03488(16) Uani 1 1 d . . . . .
Br3 Br 0.04035(5) 0.71277(5) 0.34502(6) 0.03653(15) Uani 1 1 d . . . . .
Br2 Br 0.15660(5) 0.47016(5) 0.14402(6) 0.04131(17) Uani 1 1 d . . . . .
Br1 Br 0.5000 0.5000 0.00533(9) 0.0435(2) Uani 1 2 d S T P . .
N2 N 0.3251(4) 0.2060(4) 0.1759(5) 0.0325(11) Uani 1 1 d . . . . .
H2 H 0.3235 0.2607 0.1029 0.039 Uiso 1 1 calc DR . . . .
N1 N 0.5299(4) 0.2742(4) 0.3197(4) 0.0315(11) Uani 1 1 d . . . . .
H1 H 0.5296 0.2196 0.3928 0.038 Uiso 1 1 calc R . . . .
C6 C 0.4212(5) 0.3342(4) 0.3302(7) 0.0335(13) Uani 1 1 d . . . . .
H6A H 0.4190 0.3888 0.2587 0.040 Uiso 1 1 calc R . . . .
H6B H 0.4170 0.3692 0.4201 0.040 Uiso 1 1 calc R . . . .
C5 C 0.5361(5) 0.2181(5) 0.1826(5) 0.0340(13) Uani 1 1 d . . . . .
H5A H 0.6058 0.1765 0.1781 0.041 Uiso 1 1 calc R . . . .
H5B H 0.5380 0.2703 0.1081 0.041 Uiso 1 1 calc R . . . .
C4 C 0.4351(5) 0.1457(4) 0.1631(7) 0.0375(13) Uani 1 1 d . . . . .
H4A H 0.4392 0.1126 0.0719 0.045 Uiso 1 1 calc R . . . .
H4B H 0.4372 0.0895 0.2325 0.045 Uiso 1 1 calc R . . . .
O2 O 0.3168(4) 0.3126(4) 0.9241(4) 0.0542(13) Uani 1 1 d . . . . .
H2D H 0.3628 0.2882 0.8636 0.081 Uiso 1 1 d G . . . .
H2E H 0.3359 0.3760 0.9453 0.081 Uiso 1 1 d DG . . . .
C3 C 0.3207(5) 0.2609(4) 0.3132(5) 0.0305(14) Uani 1 1 d . . . . .
H3A H 0.3209 0.2082 0.3872 0.037 Uiso 1 1 calc R . . . .
H3B H 0.2506 0.3017 0.3202 0.037 Uiso 1 1 calc R . . . .
C2 C 0.6317(5) 0.3448(5) 0.3440(8) 0.0519(17) Uani 1 1 d . . . . .
H2A H 0.7003 0.3032 0.3364 0.078 Uiso 1 1 calc R . . . .
H2B H 0.6328 0.4007 0.2757 0.078 Uiso 1 1 calc R . . . .
H2C H 0.6272 0.3755 0.4354 0.078 Uiso 1 1 calc R . . . .
C1 C 0.2244(5) 0.1353(5) 0.1562(8) 0.0482(16) Uani 1 1 d . . . . .
H1A H 0.2293 0.1009 0.0671 0.072 Uiso 1 1 calc R . . . .
H1B H 0.2232 0.0822 0.2283 0.072 Uiso 1 1 calc R . . . .
H1C H 0.1559 0.1770 0.1606 0.072 Uiso 1 1 calc R . . . .


_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 Br4 2.7102(7) 2_565 ?
In1 Br4 2.7102(7) . ?
In1 Br3 2.7096(6) 2_565 ?
In1 Br3 2.7096(6) . ?
In1 Br2 2.6298(7) 2_565 ?
In1 Br2 2.6298(7) . ?
N2 H2 0.9800 . ?
N2 C4 1.500(7) . ?
N2 C3 1.489(6) . ?
N2 C1 1.488(7) . ?
N1 H1 0.9800 . ?
N1 C6 1.483(7) . ?
N1 C5 1.495(7) . ?
N1 C2 1.504(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C3 1.502(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.504(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
O2 H2D 0.8498 . ?
O2 H2E 0.8503 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

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
Br4 In1 Br4 88.42(3) . 2_565 ?
Br3 In1 Br4 92.17(2) 2_565 2_565 ?
Br3 In1 Br4 85.245(19) . 2_565 ?
Br3 In1 Br4 85.245(19) 2_565 . ?
Br3 In1 Br4 92.17(2) . . ?
Br3 In1 Br3 176.41(3) 2_565 . ?
Br2 In1 Br4 177.24(2) 2_565 . ?
Br2 In1 Br4 90.412(19) 2_565 2_565 ?
Br2 In1 Br4 90.412(19) . . ?
Br2 In1 Br4 177.24(2) . 2_565 ?
Br2 In1 Br3 90.22(2) 2_565 . ?
Br2 In1 Br3 92.30(2) 2_565 2_565 ?
Br2 In1 Br3 90.22(2) . 2_565 ?
Br2 In1 Br3 92.30(2) . . ?
Br2 In1 Br2 90.86(3) . 2_565 ?
C4 N2 H2 108.1 . . ?
C3 N2 H2 108.1 . . ?
C3 N2 C4 109.6(4) . . ?
C1 N2 H2 108.1 . . ?
C1 N2 C4 111.8(4) . . ?
C1 N2 C3 111.1(5) . . ?
C6 N1 H1 107.6 . . ?
C6 N1 C5 109.9(4) . . ?
C6 N1 C2 111.9(4) . . ?
C5 N1 H1 107.6 . . ?
C5 N1 C2 112.0(5) . . ?
C2 N1 H1 107.6 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 C3 110.9(4) . . ?
H6A C6 H6B 108.0 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 C4 110.8(4) . . ?
H5A C5 H5B 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
N2 C4 C5 111.3(4) . . ?
N2 C4 H4A 109.4 . . ?
N2 C4 H4B 109.4 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
H2D O2 H2E 109.5 . . ?
N2 C3 C6 110.6(5) . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
C6 C3 H3A 109.5 . . ?
C6 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C6 C3 N2 -59.1(6) . . . . ?
N1 C5 C4 N2 56.6(7) . . . . ?
C6 N1 C5 C4 -56.6(6) . . . . ?
C5 N1 C6 C3 58.0(6) . . . . ?
C4 N2 C3 C6 57.4(6) . . . . ?
C3 N2 C4 C5 -56.6(6) . . . . ?
C2 N1 C6 C3 -177.0(5) . . . . ?
C2 N1 C5 C4 178.3(5) . . . . ?
C1 N2 C4 C5 179.8(6) . . . . ?
C1 N2 C3 C6 -178.6(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.355 35.0 11.7 ?
2 0.500 0.500 0.645 35.0 10.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.96601
2 0.03399

_chemical_properties_physical    Light-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2166147'
loop_
_audit_author_name
_audit_author_address
lidongyang
;Jining University
China
;
_audit_update_record             
;
2022-04-12 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.100(16)
_cell_length_b                   9.328(12)
_cell_length_c                   11.533(15)
_cell_volume                     1302(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.140
_cell_measurement_theta_max      27.466
_cell_measurement_temperature    296(2)

_chemical_formula_moiety         'Cl6 In, Cl, 3(O), 2(C6 H15 N2)'
_chemical_formula_sum            'C12 H30 Cl7 In N4 O3'
_chemical_formula_weight         641.38

_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.4768
_diffrn_radiation_type           'Mo K\a'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10246
_diffrn_reflns_theta_full        35.886
_diffrn_reflns_theta_max         35.84
_diffrn_reflns_theta_min         1.77

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_absorpt_coefficient_mu    1.646
_exptl_crystal_F_000             644.8233
_exptl_crystal_density_diffrn    1.6363

_refine_diff_density_max         0.9915
_refine_diff_density_min         -2.4055
_refine_diff_density_rms         0.1524
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0389
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_d_res_high            0.6069
_refine_ls_d_res_low             11.5334
_refine_ls_goodness_of_fit_ref   0.9901
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9901
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1117
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0905P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc

_reflns_Friedel_coverage         0.443
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              12
_reflns_limit_l_min              -12
_reflns_number_gt                2706
_reflns_number_total             2913
_reflns_threshold_expression     I>=2u(I)

_space_group_IT_number           18
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           ' P 2 2ab'

_symmetry_Int_Tables_number      18
_symmetry_space_group_name_H-M   'P 21 21 2'
_symmetry_space_group_name_Hall  ' P 2 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x+1/2,y+1/2,-z
4 -x,-y,z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
In -0.70596 1.29261 19.16240 18.55960 4.29480 2.03960 0.54760 6.37760 25.84990
92.80290 4.93909978867
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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
In1 In 0.5 0.5 0.33455(4) 0.02689(15) Uani 1.000000
Cl1 Cl 0.34889(10) 0.53089(11) 0.14846(12) 0.0419(3) Uani 1.000000
Cl2 Cl 0.64896(10) 0.46210(10) 0.53226(12) 0.0371(3) Uani 1.000000
Cl4 Cl 0.0 0.5 1.01708(18) 0.0473(4) Uani 1.000000
Cl3 Cl 0.46093(10) 0.29195(9) 0.34430(13) 0.0413(3) Uani 1.000000
O1 O 0.1740(3) 0.6812(4) 0.9173(4) 0.0531(10) Uani 1.000000
N7 N 0.3244(3) 0.2955(3) 0.8282(4) 0.0365(9) Uani 1.000000
N8 N 0.5342(3) 0.2290(3) 0.6753(4) 0.0352(9) Uani 1.000000
H8 H 0.5346(3) 0.3092(3) 0.6304(4) 0.0422(11) Uiso 1.000000
C9 C 0.3191(4) 0.2392(4) 0.6840(5) 0.0384(13) Uani 1.000000
H9a H 0.2567(4) 0.1758(4) 0.6714(5) 0.0461(15) Uiso 1.000000
H9b H 0.3127(4) 0.3207(4) 0.6322(5) 0.0461(15) Uiso 1.000000
C1 C 0.4351(4) 0.3606(4) 0.8399(6) 0.0400(12) Uani 1.000000
H1a H 0.4356(4) 0.4435(4) 0.7891(6) 0.0480(14) Uiso 1.000000
H1b H 0.4392(4) 0.3974(4) 0.9184(6) 0.0480(14) Uiso 1.000000
C2 C 0.5399(4) 0.2855(4) 0.8191(5) 0.0373(12) Uani 1.000000
H2a H 0.5473(4) 0.2040(4) 0.8708(5) 0.0447(14) Uiso 1.000000
H2b H 0.6021(4) 0.3494(4) 0.8311(5) 0.0447(14) Uiso 1.000000
C3 C 0.4224(4) 0.1641(4) 0.6648(6) 0.0395(12) Uani 1.000000
H3a H 0.4181(4) 0.1252(4) 0.5869(6) 0.0474(14) Uiso 1.000000
H3b H 0.4217(4) 0.0825(4) 0.7169(6) 0.0474(14) Uiso 1.000000
C4 C 0.2201(4) 0.3695(5) 0.8476(7) 0.0546(17) Uani 1.000000
H4a H 0.2142(19) 0.449(3) 0.795(3) 0.082(3) Uiso 1.000000
H4b H 0.1599(4) 0.3045(15) 0.834(4) 0.082(3) Uiso 1.000000
H4c H 0.2173(17) 0.404(5) 0.9260(14) 0.082(3) Uiso 1.000000
C5 C 0.6384(4) 0.1566(5) 0.6564(8) 0.066(2) Uani 1.000000
H5a H 0.6943(11) 0.2260(8) 0.638(5) 0.099(3) Uiso 1.000000
H5b H 0.659(2) 0.106(5) 0.7254(17) 0.099(3) Uiso 1.000000
H5c H 0.6309(14) 0.090(4) 0.593(3) 0.099(3) Uiso 1.000000
O2 O 0.5 0.0 0.3561(11) 0.174(6) Uani 1.000000


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 Cl3 2.000(3) .
In1 Cl3 2.000(3) 4_665
In1 Cl1 2.834(3) .
In1 Cl1 2.834(3) 4_665
In1 Cl2 2.928(3) .
In1 Cl2 2.928(3) 4_665
N7 C4 1.456(6) .
N7 C1 1.477(6) .
N7 C9 1.745(8) .
N8 H8 0.9100 .
N8 C5 1.446(6) .
N8 C3 1.487(6) .
N8 C2 1.741(8) .
C9 H9a 0.9700 .
C9 H9b 0.9700 .
C9 C3 1.449(7) .
C1 H1b 0.9700 .
C1 H1a 0.9700 .
C1 C2 1.468(6) .
C2 H2b 0.9700 .
C2 H2a 0.9700 .
C3 H3b 0.9700 .
C3 H3a 0.9700 .
C4 H4a 0.9600 .
C4 H4b 0.9600 .
C4 H4c 0.9600 .
C5 H5c 0.9600 .
C5 H5a 0.9600 .
C5 H5b 0.9600 .

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
Cl1 In1 Cl1 81.55(6) 4_665 .
Cl2 In1 Cl1 177.64(4) . .
Cl2 In1 Cl1 100.39(4) . 4_665
Cl2 In1 Cl1 100.39(4) 4_665 .
Cl2 In1 Cl1 177.64(4) 4_665 4_665
Cl2 In1 Cl2 77.70(5) 4_665 .
Cl3 In1 Cl1 89.36(4) . .
Cl3 In1 Cl1 95.53(5) . 4_665
Cl3 In1 Cl2 89.12(4) . .
Cl3 In1 Cl2 85.86(4) . 4_665
Cl3 In1 Cl1 95.53(5) 4_665 .
Cl3 In1 Cl1 89.36(4) 4_665 4_665
Cl3 In1 Cl2 85.86(4) 4_665 .
Cl3 In1 Cl2 89.12(4) 4_665 4_665
Cl3 In1 Cl3 173.56(9) 4_665 .
C1 N7 C9 104.1(4) . .
C4 N7 C9 104.9(4) . .
C4 N7 C1 125.3(3) . .
C2 N8 H8 107.06(17) . .
C3 N8 H8 107.1(3) . .
C3 N8 C2 103.7(4) . .
C5 N8 H8 107.1(3) . .
C5 N8 C2 104.5(5) . .
C5 N8 C3 126.2(3) . .
H9a C9 N7 110.73(19) . .
H9b C9 N7 110.73(16) . .
H9b C9 H9a 108.8 . .
C3 C9 N7 105.1(4) . .
C3 C9 H9a 110.7(2) . .
C3 C9 H9b 110.7(3) . .
H1a C1 N7 106.1(3) . .
H1b C1 N7 106.1(3) . .
H1b C1 H1a 106.3 . .
C2 C1 N7 124.9(3) . .
C2 C1 H1a 106.1(3) . .
C2 C1 H1b 106.1(4) . .
C1 C2 N8 105.4(4) . .
H2a C2 N8 110.66(17) . .
H2a C2 C1 110.7(3) . .
H2b C2 N8 110.66(19) . .
H2b C2 C1 110.7(2) . .
H2b C2 H2a 108.8 . .
C9 C3 N8 125.1(3) . .
H3a C3 N8 106.1(3) . .
H3a C3 C9 106.1(3) . .
H3b C3 N8 106.1(3) . .
H3b C3 C9 106.1(3) . .
H3b C3 H3a 106.3 . .
H4a C4 N7 109.5 . .
H4b C4 N7 109.5 . .
H4b C4 H4a 109.5 . .
H4c C4 N7 109.5 . .
H4c C4 H4a 109.5 . .
H4c C4 H4b 109.5 . .
H5a C5 N8 109.5 . .
H5b C5 N8 109.5 . .
H5b C5 H5a 109.5 . .
H5c C5 N8 109.5 . .
H5c C5 H5a 109.5 . .
H5c C5 H5b 109.5 . .


_chemical_properties_physical    Light-sensitive
_exptl_crystal_preparation       Luminescent
