# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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_mo_361_lf_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2cpfxf
_database_code_depnum_ccdc_archive 'CCDC 2195355'
loop_
_audit_author_name
_audit_author_address
'Zhou Kang'
;Shenzhen Polytechnic
China
;
_audit_update_record             
;
2022-08-07 deposited with the CCDC.	2022-11-04 downloaded from the CCDC.
;
_audit_creation_date             2022-08-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl3 In0.5), Cl, 4(C H6 N)'
_chemical_formula_sum            'C4 H24 Cl7 In N4'
_chemical_formula_weight         491.24
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   16.0816(4)
_cell_length_b                   7.4280(2)
_cell_length_c                   16.1475(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.6380(10)
_cell_angle_gamma                90
_cell_volume                     1874.50(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7887
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      32.90
_cell_measurement_theta_min      3.03
_shelx_estimated_absorpt_T_max   0.841
_shelx_estimated_absorpt_T_min   0.662
_exptl_absorpt_coefficient_mu    2.244
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.5814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1109 before and 0.0594 after correction.
The Ratio of minimum to maximum transmission is 0.7787.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.823
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20374
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.546
_diffrn_reflns_theta_min         3.034
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.823
_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_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4425
_reflns_number_total             6091
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.295
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         6091
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0637
_refine_ls_restrained_S_all      1.295
_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)+11.5310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1279
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 N00B(H00A,H00B,H00C), N00C(H00D,H00E,H00F), N00D(H00G,H00H,H00I), N00E(H00J,
 H00K,H00L), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_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 1.000000 1.000000 0.500000 0.01921(11) Uani 1 2 d S . P . .
In2 In 0.500000 1.000000 0.500000 0.01946(11) Uani 1 2 d S . P . .
Cl2 Cl 1.01288(9) 0.74204(19) 0.40380(9) 0.0291(3) Uani 1 1 d . . . . .
Cl1 Cl 1.02768(9) 1.21980(19) 0.39055(9) 0.0296(3) Uani 1 1 d . . . . .
Cl3 Cl 0.84202(8) 1.0184(2) 0.43640(9) 0.0304(3) Uani 1 1 d . . . . .
Cl5 Cl 0.60292(9) 0.7545(2) 0.48512(10) 0.0344(3) Uani 1 1 d . . . . .
Cl4 Cl 0.43440(9) 0.9846(2) 0.34300(8) 0.0328(3) Uani 1 1 d . . . . .
Cl6 Cl 0.39748(9) 0.7658(2) 0.52744(9) 0.0345(3) Uani 1 1 d . . . . .
Cl7 Cl 0.750000 0.6219(4) 0.750000 0.0482(6) Uani 1 2 d S T P . .
Cl8 Cl 0.750000 0.3806(4) 0.250000 0.0519(6) Uani 1 2 d S T P . .
N00B N 0.6168(4) 0.0784(10) 0.2789(4) 0.0538(17) Uani 1 1 d . . . . .
H00A H 0.570649 0.091784 0.234267 0.065 Uiso 1 1 calc R U . . .
H00B H 0.659910 0.151131 0.271369 0.065 Uiso 1 1 calc R U . . .
H00C H 0.602030 0.108840 0.328153 0.065 Uiso 1 1 calc R U . . .
N00C N 0.8617(3) 0.4762(7) 0.4337(3) 0.0359(12) Uani 1 1 d . . . . .
H00D H 0.838580 0.453785 0.377614 0.043 Uiso 1 1 calc R U . . .
H00E H 0.889380 0.376121 0.458648 0.043 Uiso 1 1 calc R U . . .
H00F H 0.899431 0.569051 0.438692 0.043 Uiso 1 1 calc R U . . .
N00D N 0.5693(4) 0.4947(9) 0.6392(3) 0.0422(13) Uani 1 1 d . . . . .
H00G H 0.546009 0.574563 0.597394 0.051 Uiso 1 1 calc R U . . .
H00H H 0.566412 0.381793 0.616875 0.051 Uiso 1 1 calc R U . . .
H00I H 0.624957 0.524224 0.661699 0.051 Uiso 1 1 calc R U . . .
N00E N 0.7749(4) 0.9326(9) 0.6148(4) 0.0503(16) Uani 1 1 d . . . . .
H00J H 0.730844 0.925802 0.567748 0.060 Uiso 1 1 calc R U . . .
H00K H 0.763164 0.862370 0.656819 0.060 Uiso 1 1 calc R U . . .
H00L H 0.823850 0.893553 0.601689 0.060 Uiso 1 1 calc R U . . .
C2 C 0.7858(4) 1.1191(11) 0.6441(4) 0.0432(16) Uani 1 1 d . . . . .
H2A H 0.797335 1.195179 0.598446 0.065 Uiso 1 1 calc R U . . .
H2B H 0.833907 1.126868 0.694108 0.065 Uiso 1 1 calc R U . . .
H2C H 0.733437 1.160501 0.659224 0.065 Uiso 1 1 calc R U . . .
C4 C 0.6450(5) -0.1073(11) 0.2837(4) 0.0478(18) Uani 1 1 d . . . . .
H4A H 0.653051 -0.145322 0.228010 0.072 Uiso 1 1 calc R U . . .
H4B H 0.601811 -0.183783 0.299941 0.072 Uiso 1 1 calc R U . . .
H4C H 0.699298 -0.118305 0.326417 0.072 Uiso 1 1 calc R U . . .
C3 C 0.7935(4) 0.5237(10) 0.4760(5) 0.0449(16) Uani 1 1 d . . . . .
H3A H 0.763803 0.631670 0.449244 0.067 Uiso 1 1 calc R U . . .
H3B H 0.818384 0.547485 0.536438 0.067 Uiso 1 1 calc R U . . .
H3C H 0.752780 0.423834 0.470483 0.067 Uiso 1 1 calc R U . . .
C1 C 0.5224(5) 0.5005(12) 0.7053(4) 0.0503(17) Uani 1 1 d . . . . .
H1A H 0.460948 0.491389 0.679515 0.075 Uiso 1 1 calc R U . . .
H1B H 0.534274 0.614388 0.736538 0.075 Uiso 1 1 calc R U . . .
H1C H 0.540163 0.399803 0.744692 0.075 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 Cl2 2.5059(13) 3_776 ?
In1 Cl2 2.5059(13) . ?
In1 Cl1 2.5216(13) 3_776 ?
In1 Cl1 2.5216(13) . ?
In1 Cl3 2.5095(12) 3_776 ?
In1 Cl3 2.5095(12) . ?
In2 Cl5 2.5120(14) . ?
In2 Cl5 2.5120(14) 3_676 ?
In2 Cl4 2.5084(12) . ?
In2 Cl4 2.5083(12) 3_676 ?
In2 Cl6 2.5073(14) 3_676 ?
In2 Cl6 2.5072(14) . ?
N00B H00A 0.9100 . ?
N00B H00B 0.9100 . ?
N00B H00C 0.9100 . ?
N00B C4 1.448(11) . ?
N00C H00D 0.9100 . ?
N00C H00E 0.9100 . ?
N00C H00F 0.9100 . ?
N00C C3 1.464(8) . ?
N00D H00G 0.9100 . ?
N00D H00H 0.9100 . ?
N00D H00I 0.9100 . ?
N00D C1 1.446(9) . ?
N00E H00J 0.9100 . ?
N00E H00K 0.9100 . ?
N00E H00L 0.9100 . ?
N00E C2 1.461(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 In1 Cl2 180.0 3_776 . ?
Cl2 In1 Cl1 90.38(5) 3_776 3_776 ?
Cl2 In1 Cl1 89.62(5) . 3_776 ?
Cl2 In1 Cl1 89.62(5) 3_776 . ?
Cl2 In1 Cl1 90.38(5) . . ?
Cl2 In1 Cl3 89.33(5) 3_776 . ?
Cl2 In1 Cl3 90.67(5) 3_776 3_776 ?
Cl2 In1 Cl3 90.67(5) . . ?
Cl2 In1 Cl3 89.33(5) . 3_776 ?
Cl1 In1 Cl1 180.00(5) . 3_776 ?
Cl3 In1 Cl1 89.61(5) . 3_776 ?
Cl3 In1 Cl1 90.39(5) . . ?
Cl3 In1 Cl1 89.61(5) 3_776 . ?
Cl3 In1 Cl1 90.39(5) 3_776 3_776 ?
Cl3 In1 Cl3 180.0 . 3_776 ?
Cl5 In2 Cl5 180.0 3_676 . ?
Cl4 In2 Cl5 90.01(5) 3_676 . ?
Cl4 In2 Cl5 90.01(5) . 3_676 ?
Cl4 In2 Cl5 89.99(5) . . ?
Cl4 In2 Cl5 89.99(5) 3_676 3_676 ?
Cl4 In2 Cl4 180.00(6) 3_676 . ?
Cl6 In2 Cl5 90.65(5) . 3_676 ?
Cl6 In2 Cl5 89.35(5) . . ?
Cl6 In2 Cl5 90.65(5) 3_676 . ?
Cl6 In2 Cl5 89.35(5) 3_676 3_676 ?
Cl6 In2 Cl4 90.55(5) . . ?
Cl6 In2 Cl4 89.45(5) . 3_676 ?
Cl6 In2 Cl4 89.45(5) 3_676 . ?
Cl6 In2 Cl4 90.55(5) 3_676 3_676 ?
Cl6 In2 Cl6 180.0 . 3_676 ?
H00A N00B H00B 109.5 . . ?
H00A N00B H00C 109.5 . . ?
H00B N00B H00C 109.5 . . ?
C4 N00B H00A 109.5 . . ?
C4 N00B H00B 109.5 . . ?
C4 N00B H00C 109.5 . . ?
H00D N00C H00E 109.5 . . ?
H00D N00C H00F 109.5 . . ?
H00E N00C H00F 109.5 . . ?
C3 N00C H00D 109.5 . . ?
C3 N00C H00E 109.5 . . ?
C3 N00C H00F 109.5 . . ?
H00G N00D H00H 109.5 . . ?
H00G N00D H00I 109.5 . . ?
H00H N00D H00I 109.5 . . ?
C1 N00D H00G 109.5 . . ?
C1 N00D H00H 109.5 . . ?
C1 N00D H00I 109.5 . . ?
H00J N00E H00K 109.5 . . ?
H00J N00E H00L 109.5 . . ?
H00K N00E H00L 109.5 . . ?
C2 N00E H00J 109.5 . . ?
C2 N00E H00K 109.5 . . ?
C2 N00E H00L 109.5 . . ?
N00E C2 H2A 109.5 . . ?
N00E C2 H2B 109.5 . . ?
N00E C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N00B C4 H4A 109.5 . . ?
N00B C4 H4B 109.5 . . ?
N00B C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N00C C3 H3A 109.5 . . ?
N00C C3 H3B 109.5 . . ?
N00C C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N00D C1 H1A 109.5 . . ?
N00D C1 H1B 109.5 . . ?
N00D C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1058_lf
_database_code_depnum_ccdc_archive 'CCDC 2195358'
loop_
_audit_author_name
_audit_author_address
'Zhou Kang'
;Shenzhen Polytechnic
China
;
_audit_update_record             
;
2022-08-07 deposited with the CCDC.	2022-11-04 downloaded from the CCDC.
;
_audit_creation_date             2022-04-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Cl7 Cs0.081 In, C2 H12 N2, 4(C0.48 H5.758 N0.48)'
_chemical_formula_sum            'C3.92 H35.03 Cl7 Cs0.08 In N3.92'
_chemical_formula_weight         510.91
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_H-M_alt        'P b a m'
_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'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'

_cell_length_a                   9.9548(3)
_cell_length_b                   12.7187(5)
_cell_length_c                   7.4452(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     942.65(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7071
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      30.378
_cell_measurement_theta_min      3.775
_shelx_estimated_absorpt_T_max   0.796
_shelx_estimated_absorpt_T_min   0.731
_exptl_absorpt_coefficient_mu    2.384
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0925 before and 0.0509 after correction.
The Ratio of minimum to maximum transmission is 0.8743.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             517
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9194
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.541
_diffrn_reflns_theta_min         3.774
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.995
_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_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1350
_reflns_number_total             1542
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1542
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0233
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0274P)²+0.4671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0622
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-C2
 1.45 with sigma of 0.01
3. Rigid bond restraints
 N3, C2
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.04
4. Uiso/Uaniso restraints and constraints
N3 \\sim C2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
5. Others
 Sof(Cs1)=0.5*(1-FVAR(2))
 Sof(N3)=Sof(C2)=0.5*FVAR(2)
 Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(1)
 Fixed Sof: Cl3(0.25) H1A(0.5) H1B(0.5) H1C(0.5) H1D(0.5) H1E(0.5) H1F(0.5)
6.a Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C1(H1D,H1E,H1F), N3(H3A,H3B,H3C), C2(H2A,H2B,H2C)
;
_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
Cs1 Cs 0.4044(18) 0.8437(14) 1.000000 0.048(5) Uani 0.040(2) 2 d S T P A 2
In1 In 0.500000 0.500000 1.000000 0.02789(8) Uani 1 4 d S T P . .
Cl1 Cl 0.27769(7) 0.59340(6) 1.000000 0.04865(19) Uani 1 2 d S T P A .
Cl2 Cl 0.41718(6) 0.37739(5) 0.76110(8) 0.05464(17) Uani 1 1 d . . . . .
Cl3 Cl 0.500000 1.000000 0.6207(3) 0.0671(5) Uani 0.5 2 d S T P . .
N1 N 0.2933(3) 0.5720(3) 0.500000 0.0581(8) Uani 1 2 d S T P . .
H1A H 0.365744 0.556978 0.429996 0.070 Uiso 0.5 1 calc R U P B -1
H1B H 0.219589 0.538592 0.455730 0.070 Uiso 0.5 1 calc R U P B -1
H1C H 0.309123 0.549855 0.614274 0.070 Uiso 0.5 1 calc R U P B -1
C1 C 0.2705(4) 0.6832(3) 0.500000 0.0689(11) Uani 1 2 d S T P . .
H1D H 0.246107 0.706157 0.378645 0.103 Uiso 0.5 1 calc R U P C -1
H1E H 0.352468 0.719537 0.538194 0.103 Uiso 0.5 1 calc R U P C -1
H1F H 0.197257 0.700012 0.583160 0.103 Uiso 0.5 1 calc R U P C -1
N3 N 0.4069(10) 0.8403(9) 0.9362(11) 0.054(5) Uani 0.4798(11) 1 d D U P A -1
H3A H 0.433853 0.898501 0.874814 0.065 Uiso 0.960(2) 1 calc R U P A -1
H3B H 0.318557 0.827812 0.913420 0.065 Uiso 0.960(2) 1 calc R U P A -1
H3C H 0.456614 0.784015 0.900539 0.065 Uiso 0.960(2) 1 calc R U P A -1
C2 C 0.4253(12) 0.8570(10) 1.1232(14) 0.062(3) Uani 0.4798(11) 1 d D U P A -1
H2A H 0.382230 0.923124 1.158316 0.093 Uiso 0.960(2) 1 calc R U P A -1
H2B H 0.521561 0.860544 1.150089 0.093 Uiso 0.960(2) 1 calc R U P A -1
H2C H 0.384802 0.798704 1.190168 0.093 Uiso 0.960(2) 1 calc R U P A -1


_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
Cs1 Cs1 4.41(3) 5_677 ?
Cs1 In1 4.490(19) 3_557 ?
Cs1 In1 4.473(19) . ?
Cs1 Cl1 3.424(17) . ?
Cs1 Cl1 3.657(19) 3_557 ?
Cs1 Cl1 3.801(17) 7_675 ?
Cs1 Cl2 3.687(16) 8_665 ?
Cs1 Cl2 3.771(17) 2_665 ?
Cs1 Cl2 3.687(16) 3_557 ?
Cs1 Cl2 3.771(17) 5_667 ?
Cs1 Cl3 3.583(11) . ?
Cs1 Cl3 3.583(11) 5_677 ?
In1 Cl1 2.5118(7) 5_667 ?
In1 Cl1 2.5118(7) . ?
In1 Cl2 2.5050(5) 6_557 ?
In1 Cl2 2.5050(5) 5_667 ?
In1 Cl2 2.5050(5) . ?
In1 Cl2 2.5050(5) 2_665 ?
Cl3 Cl3 1.797(5) 5_676 ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C1 1.432(5) . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C1 H1F 0.9800 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N3 C2 1.420(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

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
Cs1 Cs1 In1 142.1(7) 5_677 . ?
In1 Cs1 In1 128.6(4) . 3_557 ?
Cl1 Cs1 Cs1 52.3(4) 7_675 5_677 ?
Cl1 Cs1 Cs1 55.3(4) 3_557 5_677 ?
Cl1 Cs1 Cs1 176.1(8) . 5_677 ?
Cl1 Cs1 In1 94.7(4) . 3_557 ?
Cl1 Cs1 In1 89.9(4) 7_675 . ?
Cl1 Cs1 In1 141.6(5) 7_675 3_557 ?
Cl1 Cs1 In1 162.6(5) 3_557 . ?
Cl1 Cs1 In1 33.90(18) . . ?
Cl1 Cs1 In1 34.00(17) 3_557 3_557 ?
Cl1 Cs1 Cl1 128.7(5) . 3_557 ?
Cl1 Cs1 Cl1 123.8(5) . 7_675 ?
Cl1 Cs1 Cl1 107.6(4) 3_557 7_675 ?
Cl1 Cs1 Cl2 77.8(3) . 8_665 ?
Cl1 Cs1 Cl2 58.7(3) . 2_665 ?
Cl1 Cs1 Cl2 77.8(3) . 3_557 ?
Cl1 Cs1 Cl2 151.75(14) 3_557 5_667 ?
Cl1 Cs1 Cl2 151.75(14) 3_557 2_665 ?
Cl1 Cs1 Cl2 57.9(3) 3_557 8_665 ?
Cl1 Cs1 Cl2 57.9(3) 3_557 3_557 ?
Cl1 Cs1 Cl2 58.7(3) . 5_667 ?
Cl1 Cs1 Cl3 127.9(2) . . ?
Cl1 Cs1 Cl3 127.9(2) . 5_677 ?
Cl2 Cs1 Cs1 105.7(6) 8_665 5_677 ?
Cl2 Cs1 Cs1 118.0(6) 2_665 5_677 ?
Cl2 Cs1 Cs1 118.0(6) 5_667 5_677 ?
Cl2 Cs1 Cs1 105.7(6) 3_557 5_677 ?
Cl2 Cs1 In1 33.90(17) 3_557 3_557 ?
Cl2 Cs1 In1 138.8(3) 5_667 3_557 ?
Cl2 Cs1 In1 107.4(4) 8_665 . ?
Cl2 Cs1 In1 138.8(3) 2_665 3_557 ?
Cl2 Cs1 In1 34.04(16) 2_665 . ?
Cl2 Cs1 In1 107.4(4) 3_557 . ?
Cl2 Cs1 In1 34.04(16) 5_667 . ?
Cl2 Cs1 In1 33.90(17) 8_665 3_557 ?
Cl2 Cs1 Cl1 145.5(3) 3_557 7_675 ?
Cl2 Cs1 Cl1 72.3(3) 5_667 7_675 ?
Cl2 Cs1 Cl1 145.5(3) 8_665 7_675 ?
Cl2 Cs1 Cl1 72.3(3) 2_665 7_675 ?
Cl2 Cs1 Cl2 136.3(5) 8_665 5_667 ?
Cl2 Cs1 Cl2 56.3(3) 2_665 5_667 ?
Cl2 Cs1 Cl2 136.3(5) 3_557 2_665 ?
Cl2 Cs1 Cl2 57.7(3) 8_665 3_557 ?
Cl2 Cs1 Cl2 105.6(3) 8_665 2_665 ?
Cl2 Cs1 Cl2 105.6(3) 3_557 5_667 ?
Cl3 Cs1 Cs1 52.0(2) . 5_677 ?
Cl3 Cs1 Cs1 52.0(2) 5_677 5_677 ?
Cl3 Cs1 In1 119.1(3) 5_677 . ?
Cl3 Cs1 In1 89.6(3) . 3_557 ?
Cl3 Cs1 In1 119.1(3) . . ?
Cl3 Cs1 In1 89.6(3) 5_677 3_557 ?
Cl3 Cs1 Cl1 69.5(3) 5_677 3_557 ?
Cl3 Cs1 Cl1 67.9(3) . 7_675 ?
Cl3 Cs1 Cl1 67.9(3) 5_677 7_675 ?
Cl3 Cs1 Cl1 69.5(3) . 3_557 ?
Cl3 Cs1 Cl2 77.6(2) 5_677 3_557 ?
Cl3 Cs1 Cl2 85.2(2) . 2_665 ?
Cl3 Cs1 Cl2 123.1(5) . 3_557 ?
Cl3 Cs1 Cl2 131.3(5) 5_677 2_665 ?
Cl3 Cs1 Cl2 85.2(2) 5_677 5_667 ?
Cl3 Cs1 Cl2 123.1(5) 5_677 8_665 ?
Cl3 Cs1 Cl2 77.6(2) . 8_665 ?
Cl3 Cs1 Cl2 131.3(5) . 5_667 ?
Cl3 Cs1 Cl3 104.0(4) 5_677 . ?
Cl1 In1 Cs1 125.5(2) . 7_675 ?
Cl1 In1 Cs1 54.5(2) 5_667 7_675 ?
Cl1 In1 Cs1 130.5(2) . 5_667 ?
Cl1 In1 Cs1 130.5(2) 5_667 . ?
Cl1 In1 Cs1 54.5(2) . 3_547 ?
Cl1 In1 Cs1 125.5(2) 5_667 3_547 ?
Cl1 In1 Cs1 49.5(2) 5_667 5_667 ?
Cl1 In1 Cs1 49.5(2) . . ?
Cl1 In1 Cl1 180.0 . 5_667 ?
Cl2 In1 Cs1 124.80(11) . 7_675 ?
Cl2 In1 Cs1 124.80(11) 6_557 7_675 ?
Cl2 In1 Cs1 122.57(12) 2_665 5_667 ?
Cl2 In1 Cs1 55.20(11) 5_667 7_675 ?
Cl2 In1 Cs1 57.43(12) . 5_667 ?
Cl2 In1 Cs1 55.20(11) 2_665 7_675 ?
Cl2 In1 Cs1 124.80(11) 2_665 3_547 ?
Cl2 In1 Cs1 55.20(11) . 3_547 ?
Cl2 In1 Cs1 57.43(12) 2_665 . ?
Cl2 In1 Cs1 55.20(11) 6_557 3_547 ?
Cl2 In1 Cs1 124.80(11) 5_667 3_547 ?
Cl2 In1 Cs1 122.57(12) 6_557 . ?
Cl2 In1 Cs1 122.57(12) . . ?
Cl2 In1 Cs1 57.43(12) 5_667 . ?
Cl2 In1 Cs1 57.43(12) 6_557 5_667 ?
Cl2 In1 Cs1 122.57(12) 5_667 5_667 ?
Cl2 In1 Cl1 89.746(19) . 5_667 ?
Cl2 In1 Cl1 89.745(19) 5_667 . ?
Cl2 In1 Cl1 90.255(19) 2_665 5_667 ?
Cl2 In1 Cl1 90.254(19) . . ?
Cl2 In1 Cl1 89.745(19) 6_557 5_667 ?
Cl2 In1 Cl1 89.745(19) 2_665 . ?
Cl2 In1 Cl1 90.255(19) 5_667 5_667 ?
Cl2 In1 Cl1 90.255(19) 6_557 . ?
Cl2 In1 Cl2 90.47(3) 5_667 2_665 ?
Cl2 In1 Cl2 90.47(3) . 6_557 ?
Cl2 In1 Cl2 180.0 . 5_667 ?
Cl2 In1 Cl2 89.53(3) 5_667 6_557 ?
Cl2 In1 Cl2 89.53(3) . 2_665 ?
Cl2 In1 Cl2 180.0 6_557 2_665 ?
In1 Cl1 Cs1 91.5(3) . 3_547 ?
In1 Cl1 Cs1 96.6(3) . . ?
In1 Cl1 Cs1 163.9(3) . 7_575 ?
In1 Cl2 Cs1 88.52(19) . 5_667 ?
In1 Cl2 Cs1 90.9(2) . 3_547 ?
Cs1 Cl3 Cs1 76.0(4) 5_677 . ?
Cl3 Cl3 Cs1 142.0(2) 5_676 . ?
Cl3 Cl3 Cs1 142.0(2) 5_676 5_677 ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
N1 C1 H1F 109.5 . . ?
H1D C1 H1E 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C2 N3 H3A 109.5 . . ?
C2 N3 H3B 109.5 . . ?
C2 N3 H3C 109.5 . . ?
N3 C2 H2A 109.5 . . ?
N3 C2 H2B 109.5 . . ?
N3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1055_lf_0m
_database_code_depnum_ccdc_archive 'CCDC 2195356'
loop_
_audit_author_name
_audit_author_address
'Zhou Kang'
;Shenzhen Polytechnic
China
;
_audit_update_record             
;
2022-08-07 deposited with the CCDC.	2022-11-04 downloaded from the CCDC.
;
_audit_creation_date             2022-04-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl3 In0.5), Cl, 4(C H6 N)'
_chemical_formula_sum            'C4 H24 Cl7 In N4'
_chemical_formula_weight         491.24
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   16.0605(3)
_cell_length_b                   7.41930(10)
_cell_length_c                   16.1327(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.6000(10)
_cell_angle_gamma                90
_cell_volume                     1868.43(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      32.614
_cell_measurement_theta_min      3.038
_shelx_estimated_absorpt_T_max   0.743
_shelx_estimated_absorpt_T_min   0.715
_exptl_absorpt_coefficient_mu    2.251
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0713 before and 0.0452 after correction.
The Ratio of minimum to maximum transmission is 0.8919.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29699
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.626
_diffrn_reflns_theta_min         2.046
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_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_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5967
_reflns_number_total             6813
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         6813
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.209
_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)+3.6209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0706
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C1(H1D,H1E,H1F), N2(H2A,H2B,H2C), C2(H2D,H2E,H2F), N3(H3A,
 H3B,H3C), C3(H3D,H3E,H3F), N4(H4A,H4B,H4C), C4(H4D,H4E,H4F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.500000 0.000000 0.000000 0.01854(5) Uani 1 2 d S . P . .
Cl1 Cl 0.65808(4) 0.01863(9) 0.06369(4) 0.02891(12) Uani 1 1 d . . . . .
Cl2 Cl 0.47213(4) 0.22013(8) 0.10946(4) 0.02844(12) Uani 1 1 d . . . . .
Cl3 Cl 0.48714(4) -0.25784(8) 0.09636(4) 0.02753(11) Uani 1 1 d . . . . .
In2 In 0.500000 1.000000 0.500000 0.01888(5) Uani 1 2 d S . P . .
Cl4 Cl 0.39713(4) 0.76645(9) 0.52777(4) 0.03326(14) Uani 1 1 d . . . . .
Cl5 Cl 0.60269(4) 0.75392(9) 0.48503(4) 0.03239(13) Uani 1 1 d . . . . .
Cl6 Cl 0.43423(4) 0.98351(10) 0.34291(4) 0.03111(13) Uani 1 1 d . . . . .
Cl7 Cl 0.750000 0.62201(16) 0.750000 0.0450(3) Uani 1 2 d S T P . .
Cl8 Cl 0.750000 0.38104(17) 0.250000 0.0480(3) Uani 1 2 d S T P . .
N1 N 0.86176(14) 0.4759(3) 0.43365(16) 0.0342(5) Uani 1 1 d . . . . .
H1A H 0.838479 0.444575 0.378541 0.041 Uiso 1 1 calc R U . . .
H1B H 0.892047 0.381294 0.461445 0.041 Uiso 1 1 calc R U . . .
H1C H 0.897301 0.571945 0.434902 0.041 Uiso 1 1 calc R U . . .
C1 C 0.7934(2) 0.5242(4) 0.4756(2) 0.0423(7) Uani 1 1 d . . . . .
H1D H 0.766146 0.636446 0.451021 0.063 Uiso 1 1 calc R U . . .
H1E H 0.817574 0.540839 0.536754 0.063 Uiso 1 1 calc R U . . .
H1F H 0.750596 0.427548 0.466986 0.063 Uiso 1 1 calc R U . . .
N2 N 0.61657(19) 1.0784(5) 0.27871(19) 0.0503(7) Uani 1 1 d . . . . .
H2A H 0.573079 1.094358 0.231703 0.060 Uiso 1 1 calc R U . . .
H2B H 0.661092 1.151745 0.275448 0.060 Uiso 1 1 calc R U . . .
H2C H 0.597938 1.105879 0.326281 0.060 Uiso 1 1 calc R U . . .
C2 C 0.6449(2) 0.8901(5) 0.2831(2) 0.0444(7) Uani 1 1 d . . . . .
H2D H 0.658161 0.855979 0.228907 0.067 Uiso 1 1 calc R U . . .
H2E H 0.599316 0.812242 0.293832 0.067 Uiso 1 1 calc R U . . .
H2F H 0.696311 0.876204 0.329440 0.067 Uiso 1 1 calc R U . . .
N3 N 0.77473(18) -0.0673(4) 0.61461(19) 0.0464(7) Uani 1 1 d . . . . .
H3A H 0.730603 -0.074387 0.567574 0.056 Uiso 1 1 calc R U . . .
H3B H 0.763149 -0.137658 0.656717 0.056 Uiso 1 1 calc R U . . .
H3C H 0.823772 -0.106145 0.601384 0.056 Uiso 1 1 calc R U . . .
C3 C 0.78545(19) 0.1195(5) 0.6438(2) 0.0402(7) Uani 1 1 d . . . . .
H3D H 0.793720 0.196626 0.597052 0.060 Uiso 1 1 calc R U . . .
H3E H 0.835574 0.128655 0.691838 0.060 Uiso 1 1 calc R U . . .
H3F H 0.734239 0.158517 0.662000 0.060 Uiso 1 1 calc R U . . .
N4 N 0.56970(17) 0.4932(4) 0.63905(16) 0.0399(6) Uani 1 1 d . . . . .
H4A H 0.548884 0.577148 0.598325 0.048 Uiso 1 1 calc R U . . .
H4B H 0.563849 0.381466 0.615110 0.048 Uiso 1 1 calc R U . . .
H4C H 0.626086 0.515487 0.662226 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5223(2) 0.5019(5) 0.7052(2) 0.0472(8) Uani 1 1 d . . . . .
H4D H 0.461039 0.486247 0.679649 0.071 Uiso 1 1 calc R U . . .
H4E H 0.531795 0.619393 0.733674 0.071 Uiso 1 1 calc R U . . .
H4F H 0.541994 0.406093 0.747028 0.071 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 Cl1 2.5088(6) 3_655 ?
In1 Cl1 2.5088(6) . ?
In1 Cl2 2.5215(6) 3_655 ?
In1 Cl2 2.5215(6) . ?
In1 Cl3 2.5040(6) 3_655 ?
In1 Cl3 2.5040(6) . ?
In2 Cl4 2.5061(6) . ?
In2 Cl4 2.5061(6) 3_676 ?
In2 Cl5 2.5099(6) 3_676 ?
In2 Cl5 2.5098(6) . ?
In2 Cl6 2.5088(6) . ?
In2 Cl6 2.5088(6) 3_676 ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C1 1.463(4) . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C1 H1F 0.9800 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N2 C2 1.466(5) . ?
C2 H2D 0.9800 . ?
C2 H2E 0.9800 . ?
C2 H2F 0.9800 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N3 C3 1.460(5) . ?
C3 H3D 0.9800 . ?
C3 H3E 0.9800 . ?
C3 H3F 0.9800 . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N4 C4 1.451(4) . ?
C4 H4D 0.9800 . ?
C4 H4E 0.9800 . ?
C4 H4F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 In1 Cl1 180.0 3_655 . ?
Cl1 In1 Cl2 89.62(2) 3_655 . ?
Cl1 In1 Cl2 90.38(2) . . ?
Cl1 In1 Cl2 89.62(2) . 3_655 ?
Cl1 In1 Cl2 90.38(2) 3_655 3_655 ?
Cl2 In1 Cl2 180.00(3) 3_655 . ?
Cl3 In1 Cl1 89.37(2) 3_655 . ?
Cl3 In1 Cl1 90.63(2) 3_655 3_655 ?
Cl3 In1 Cl1 89.37(2) . 3_655 ?
Cl3 In1 Cl1 90.63(2) . . ?
Cl3 In1 Cl2 89.66(2) . 3_655 ?
Cl3 In1 Cl2 90.34(2) 3_655 3_655 ?
Cl3 In1 Cl2 89.66(2) 3_655 . ?
Cl3 In1 Cl2 90.34(2) . . ?
Cl3 In1 Cl3 180.0 . 3_655 ?
Cl4 In2 Cl4 180.0 3_676 . ?
Cl4 In2 Cl5 90.57(2) . 3_676 ?
Cl4 In2 Cl5 89.43(2) 3_676 3_676 ?
Cl4 In2 Cl5 90.57(2) 3_676 . ?
Cl4 In2 Cl5 89.43(2) . . ?
Cl4 In2 Cl6 89.53(2) 3_676 . ?
Cl4 In2 Cl6 90.47(2) 3_676 3_676 ?
Cl4 In2 Cl6 90.47(2) . . ?
Cl4 In2 Cl6 89.53(2) . 3_676 ?
Cl5 In2 Cl5 180.00(3) . 3_676 ?
Cl6 In2 Cl5 89.85(2) . . ?
Cl6 In2 Cl5 90.15(2) 3_676 . ?
Cl6 In2 Cl5 90.15(2) . 3_676 ?
Cl6 In2 Cl5 89.86(2) 3_676 3_676 ?
Cl6 In2 Cl6 180.0 . 3_676 ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
N1 C1 H1F 109.5 . . ?
H1D C1 H1E 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C2 N2 H2A 109.5 . . ?
C2 N2 H2B 109.5 . . ?
C2 N2 H2C 109.5 . . ?
N2 C2 H2D 109.5 . . ?
N2 C2 H2E 109.5 . . ?
N2 C2 H2F 109.5 . . ?
H2D C2 H2E 109.5 . . ?
H2D C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C3 N3 H3A 109.5 . . ?
C3 N3 H3B 109.5 . . ?
C3 N3 H3C 109.5 . . ?
N3 C3 H3D 109.5 . . ?
N3 C3 H3E 109.5 . . ?
N3 C3 H3F 109.5 . . ?
H3D C3 H3E 109.5 . . ?
H3D C3 H3F 109.5 . . ?
H3E C3 H3F 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C4 N4 H4A 109.5 . . ?
C4 N4 H4B 109.5 . . ?
C4 N4 H4C 109.5 . . ?
N4 C4 H4D 109.5 . . ?
N4 C4 H4E 109.5 . . ?
N4 C4 H4F 109.5 . . ?
H4D C4 H4E 109.5 . . ?
H4D C4 H4F 109.5 . . ?
H4E C4 H4F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1056_lf_0m
_database_code_depnum_ccdc_archive 'CCDC 2195357'
loop_
_audit_author_name
_audit_author_address
'Zhou Kang'
;Shenzhen Polytechnic
China
;
_audit_update_record             
;
2022-08-07 deposited with the CCDC.	2022-11-04 downloaded from the CCDC.
;
_audit_creation_date             2022-04-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl3 In0.5), Cl, 4(C H6 N)'
_chemical_formula_sum            'C4 H24 Cl7 In N4'
_chemical_formula_weight         491.24
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   16.0580(4)
_cell_length_b                   7.4278(2)
_cell_length_c                   16.1429(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.6330(10)
_cell_angle_gamma                90
_cell_volume                     1871.21(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      33.157
_cell_measurement_theta_min      3.034
_shelx_estimated_absorpt_T_max   0.744
_shelx_estimated_absorpt_T_min   0.675
_exptl_absorpt_coefficient_mu    2.248
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0801 before and 0.0477 after correction.
The Ratio of minimum to maximum transmission is 0.8301.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30823
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.183
_diffrn_reflns_theta_min         3.034
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_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_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5484
_reflns_number_total             7135
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         7135
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.090
_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)+(0.0053P)²+1.1573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0536
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C1(H1D,H1E,H1F), N2(H2A,H2B,H2C), C2(H2D,H2E,H2F), N3(H3A,
 H3B,H3C), C3(H3D,H3E,H3F), N4(H4A,H4B,H4C), C4(H4D,H4E,H4F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.500000 1.000000 0.000000 0.01889(4) Uani 1 2 d S . P . .
Cl1 Cl 0.65840(3) 1.01842(6) 0.06352(3) 0.03003(9) Uani 1 1 d . . . . .
Cl2 Cl 0.48721(3) 0.74143(6) 0.09616(3) 0.02877(9) Uani 1 1 d . . . . .
Cl3 Cl 0.47226(3) 1.21958(6) 0.11002(3) 0.02987(9) Uani 1 1 d . . . . .
In2 In 0.500000 0.000000 0.500000 0.01931(4) Uani 1 2 d S . P . .
Cl4 Cl 0.60304(3) 0.23403(7) 0.47206(3) 0.03295(10) Uani 1 1 d . . . . .
Cl5 Cl 0.60273(3) -0.24608(6) 0.48507(3) 0.03248(10) Uani 1 1 d . . . . .
Cl6 Cl 0.56591(3) 0.01649(7) 0.65718(3) 0.03204(10) Uani 1 1 d . . . . .
Cl7 Cl 0.750000 0.38066(12) 0.250000 0.04796(19) Uani 1 2 d S T P . .
Cl8 Cl 0.750000 0.62212(11) 0.750000 0.04595(19) Uani 1 2 d S T P . .
N1 N 0.86191(10) 0.4754(2) 0.43358(12) 0.0351(4) Uani 1 1 d . . . . .
H1A H 0.893064 0.382841 0.462252 0.042 Uiso 1 1 calc R U . . .
H1B H 0.896642 0.572268 0.433679 0.042 Uiso 1 1 calc R U . . .
H1C H 0.838664 0.441238 0.378883 0.042 Uiso 1 1 calc R U . . .
C1 C 0.79310(14) 0.5237(3) 0.47544(17) 0.0438(5) Uani 1 1 d . . . . .
H1D H 0.817474 0.544424 0.536284 0.066 Uiso 1 1 calc R U . . .
H1E H 0.751356 0.425302 0.468455 0.066 Uiso 1 1 calc R U . . .
H1F H 0.764564 0.633519 0.449508 0.066 Uiso 1 1 calc R U . . .
N2 N 0.61682(12) 1.0775(3) 0.27973(13) 0.0500(5) Uani 1 1 d . . . . .
H2A H 0.571377 1.093109 0.234485 0.060 Uiso 1 1 calc R U . . .
H2B H 0.660475 1.150957 0.273999 0.060 Uiso 1 1 calc R U . . .
H2C H 0.600960 1.105157 0.328745 0.060 Uiso 1 1 calc R U . . .
C2 C 0.64519(14) 0.8899(3) 0.28288(14) 0.0443(5) Uani 1 1 d . . . . .
H2D H 0.656964 0.856707 0.228000 0.066 Uiso 1 1 calc R U . . .
H2E H 0.600170 0.811735 0.294592 0.066 Uiso 1 1 calc R U . . .
H2F H 0.697455 0.875745 0.328152 0.066 Uiso 1 1 calc R U . . .
N3 N 0.56992(12) 0.4928(2) 0.63902(11) 0.0399(4) Uani 1 1 d . . . . .
H3A H 0.547813 0.573287 0.597105 0.048 Uiso 1 1 calc R U . . .
H3B H 0.565728 0.379689 0.616760 0.048 Uiso 1 1 calc R U . . .
H3C H 0.625981 0.519315 0.661769 0.048 Uiso 1 1 calc R U . . .
C3 C 0.52239(17) 0.5025(3) 0.70522(15) 0.0475(5) Uani 1 1 d . . . . .
H3D H 0.460985 0.490152 0.679454 0.071 Uiso 1 1 calc R U . . .
H3E H 0.533194 0.618873 0.734424 0.071 Uiso 1 1 calc R U . . .
H3F H 0.540952 0.405176 0.746400 0.071 Uiso 1 1 calc R U . . .
N4 N 0.77465(12) -0.0669(3) 0.61475(13) 0.0477(5) Uani 1 1 d . . . . .
H4A H 0.768105 -0.138506 0.658516 0.057 Uiso 1 1 calc R U . . .
H4B H 0.821623 -0.102752 0.596723 0.057 Uiso 1 1 calc R U . . .
H4C H 0.727348 -0.075745 0.570937 0.057 Uiso 1 1 calc R U . . .
C4 C 0.78567(13) 0.1199(3) 0.64377(14) 0.0410(5) Uani 1 1 d . . . . .
H4D H 0.835980 0.129045 0.691651 0.061 Uiso 1 1 calc R U . . .
H4E H 0.734616 0.159254 0.662173 0.061 Uiso 1 1 calc R U . . .
H4F H 0.793790 0.196723 0.596938 0.061 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 Cl1 2.5120(4) . ?
In1 Cl1 2.5120(4) 3_675 ?
In1 Cl2 2.5081(4) . ?
In1 Cl2 2.5081(4) 3_675 ?
In1 Cl3 2.5270(4) . ?
In1 Cl3 2.5270(4) 3_675 ?
In2 Cl4 2.5130(4) 3_656 ?
In2 Cl4 2.5130(4) . ?
In2 Cl5 2.5115(4) 3_656 ?
In2 Cl5 2.5115(4) . ?
In2 Cl6 2.5114(4) 3_656 ?
In2 Cl6 2.5114(4) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C1 1.469(3) . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C1 H1F 0.9800 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N2 C2 1.463(3) . ?
C2 H2D 0.9800 . ?
C2 H2E 0.9800 . ?
C2 H2F 0.9800 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N3 C3 1.454(3) . ?
C3 H3D 0.9800 . ?
C3 H3E 0.9800 . ?
C3 H3F 0.9800 . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N4 C4 1.462(3) . ?
C4 H4D 0.9800 . ?
C4 H4E 0.9800 . ?
C4 H4F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 In1 Cl1 180.0 . 3_675 ?
Cl1 In1 Cl3 89.586(15) . 3_675 ?
Cl1 In1 Cl3 90.414(15) . . ?
Cl1 In1 Cl3 89.586(15) 3_675 . ?
Cl1 In1 Cl3 90.414(15) 3_675 3_675 ?
Cl2 In1 Cl1 89.325(15) . 3_675 ?
Cl2 In1 Cl1 90.676(15) . . ?
Cl2 In1 Cl1 89.325(15) 3_675 . ?
Cl2 In1 Cl1 90.674(15) 3_675 3_675 ?
Cl2 In1 Cl2 180.0 3_675 . ?
Cl2 In1 Cl3 90.317(16) . . ?
Cl2 In1 Cl3 89.683(16) . 3_675 ?
Cl2 In1 Cl3 90.317(16) 3_675 3_675 ?
Cl2 In1 Cl3 89.683(16) 3_675 . ?
Cl3 In1 Cl3 180.0 . 3_675 ?
Cl4 In2 Cl4 180.0 . 3_656 ?
Cl5 In2 Cl4 90.634(17) . . ?
Cl5 In2 Cl4 89.366(17) 3_656 . ?
Cl5 In2 Cl4 90.634(17) 3_656 3_656 ?
Cl5 In2 Cl4 89.366(17) . 3_656 ?
Cl5 In2 Cl5 180.0 3_656 . ?
Cl6 In2 Cl4 90.518(15) . . ?
Cl6 In2 Cl4 89.482(15) 3_656 . ?
Cl6 In2 Cl4 90.518(15) 3_656 3_656 ?
Cl6 In2 Cl4 89.483(15) . 3_656 ?
Cl6 In2 Cl5 90.143(16) . . ?
Cl6 In2 Cl5 90.142(16) 3_656 3_656 ?
Cl6 In2 Cl5 89.857(16) . 3_656 ?
Cl6 In2 Cl5 89.858(16) 3_656 . ?
Cl6 In2 Cl6 180.0 . 3_656 ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
N1 C1 H1F 109.5 . . ?
H1D C1 H1E 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C2 N2 H2A 109.5 . . ?
C2 N2 H2B 109.5 . . ?
C2 N2 H2C 109.5 . . ?
N2 C2 H2D 109.5 . . ?
N2 C2 H2E 109.5 . . ?
N2 C2 H2F 109.5 . . ?
H2D C2 H2E 109.5 . . ?
H2D C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C3 N3 H3A 109.5 . . ?
C3 N3 H3B 109.5 . . ?
C3 N3 H3C 109.5 . . ?
N3 C3 H3D 109.5 . . ?
N3 C3 H3E 109.5 . . ?
N3 C3 H3F 109.5 . . ?
H3D C3 H3E 109.5 . . ?
H3D C3 H3F 109.5 . . ?
H3E C3 H3F 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C4 N4 H4A 109.5 . . ?
C4 N4 H4B 109.5 . . ?
C4 N4 H4C 109.5 . . ?
N4 C4 H4D 109.5 . . ?
N4 C4 H4E 109.5 . . ?
N4 C4 H4F 109.5 . . ?
H4D C4 H4E 109.5 . . ?
H4D C4 H4F 109.5 . . ?
H4E C4 H4F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
