# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 2344292'
loop_
_audit_author_name
_audit_author_address
'Yulian Liu'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-03-29 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_audit_creation_date             2024-03-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        R-1
_chemical_formula_moiety         'Cl6 In0.95 Sb0.05, 2(C8 H12 N), C2 H7 N'
_chemical_formula_sum            'C18 H31 Cl6 In0.95 N3 Sb0.05'
_chemical_formula_weight         617.32
_chemical_absolute_configuration ad
_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'
Sb Sb -0.5866 1.5461 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
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                   17.626(2)
_cell_length_b                   7.5830(9)
_cell_length_c                   9.5983(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.496(5)
_cell_angle_gamma                90
_cell_volume                     1280.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7260
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.58
_shelx_estimated_absorpt_T_max   0.859
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0728 before and 0.0650 after correction. The Ratio of minimum to maximum transmission is 0.7123. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11261
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.575
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.990
_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         0.855
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                2768
_reflns_number_total             2907
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 1166 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2907
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.052
_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)+(0.0134P)²+1.3411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0611
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{In, Sb01}
3. Uiso/Uaniso restraints and constraints
Uanis(Sb01) = Uanis(In)
Uanis(In) = Uanis(Sb01)
4. Others
 Fixed Sof: Sb01(0.025) H2A(0.5) In(0.475)
5.a Riding coordinates:
 N2(H2A)
5.b Ternary CH refined with riding coordinates:
 C7(H7)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C3(H3), C5(H5), C1(H1)
5.d Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb01 Sb 0.500000 0.66224(10) 0.500000 0.03801(12) Uani 0.05 2 d S T P A 4
Cl1 Cl 0.45032(15) 0.89411(18) 0.6615(3) 0.0532(6) Uani 1 1 d . . . . .
Cl2 Cl 0.37863(7) 0.6697(7) 0.35795(12) 0.0804(5) Uani 1 1 d . . . . .
Cl3 Cl 0.54568(17) 0.41718(16) 0.3408(3) 0.0614(7) Uani 1 1 d . . . . .
C4 C 0.7357(4) 0.2836(9) 1.0403(6) 0.0687(17) Uani 1 1 d . . . . .
H4 H 0.778131 0.334272 1.091306 0.082 Uiso 1 1 calc R . . . .
C2 C 0.6173(3) 0.1353(12) 1.0366(5) 0.0572(18) Uani 1 1 d . . . . .
H2 H 0.577603 0.082480 1.084682 0.069 Uiso 1 1 calc R . . . .
C6 C 0.6719(3) 0.2079(5) 0.8201(4) 0.0398(12) Uani 1 1 d . . . . .
N1 N 0.5996(2) 0.1543(16) 0.5973(3) 0.0629(11) Uani 1 1 d . . . . .
H1A H 0.598611 0.176165 0.503946 0.075 Uiso 1 1 calc GR . . . .
H1B H 0.561595 0.215634 0.635426 0.075 Uiso 1 1 calc GR . . . .
H1C H 0.592899 0.036907 0.611731 0.075 Uiso 1 1 calc GR . . . .
C3 C 0.6139(3) 0.1352(11) 0.8910(5) 0.0487(17) Uani 1 1 d . . . . .
H3 H 0.571272 0.084582 0.840476 0.058 Uiso 1 1 calc R . . . .
C7 C 0.6734(3) 0.2099(6) 0.6631(5) 0.0472(13) Uani 1 1 d . . . . .
H7 H 0.682826 0.334081 0.633662 0.057 Uiso 1 1 calc R . . . .
C5 C 0.7327(3) 0.2829(8) 0.8970(6) 0.0566(13) Uani 1 1 d . . . . .
H5 H 0.772999 0.334691 0.849771 0.068 Uiso 1 1 calc R . . . .
C9 C 0.5692(4) 0.6270(12) 0.9987(6) 0.076(2) Uani 1 1 d . . . . .
H9A H 0.566465 0.708493 0.919303 0.115 Uiso 1 1 calc GR . . . .
H9B H 0.611797 0.545568 0.990161 0.115 Uiso 1 1 calc GR . . . .
H9C H 0.576695 0.694045 1.085728 0.115 Uiso 1 1 calc GR . . . .
C1 C 0.6774(4) 0.2111(7) 1.1101(6) 0.064(2) Uani 1 1 d . . . . .
H1 H 0.678958 0.213750 1.209154 0.077 Uiso 1 1 calc R . . . .
N2 N 0.500000 0.5293(13) 1.000000 0.100(3) Uani 1 2 d S T P . .
H2A H 0.502520 0.447213 1.064950 0.120 Uiso 0.5 1 d R . . . .
C8 C 0.7338(4) 0.0964(12) 0.6067(6) 0.100(4) Uani 1 1 d . . . . .
H8A H 0.783668 0.132586 0.647837 0.151 Uiso 1 1 calc GR . . . .
H8B H 0.732881 0.109343 0.505050 0.151 Uiso 1 1 calc GR . . . .
H8C H 0.724521 -0.027160 0.630346 0.151 Uiso 1 1 calc GR . . . .
In In 0.500000 0.66224(10) 0.500000 0.03801(12) Uani 0.95 2 d S T P A 3


_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
Sb01 Cl1 2.535(2) . ?
Sb01 Cl1 2.535(2) 2_656 ?
Sb01 Cl2 2.4662(12) 2_656 ?
Sb01 Cl2 2.4663(12) . ?
Sb01 Cl3 2.566(2) 2_656 ?
Sb01 Cl3 2.566(2) . ?
Cl1 In 2.535(2) . ?
Cl2 In 2.4663(12) . ?
Cl3 In 2.566(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(8) . ?
C4 C1 1.376(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(6) . ?
C2 C1 1.363(8) . ?
C6 C3 1.378(7) . ?
C6 C7 1.508(6) . ?
C6 C5 1.386(7) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C7 1.473(7) . ?
C3 H3 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.496(8) . ?
C5 H5 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 N2 1.427(8) . ?
C1 H1 0.9500 . ?
N2 H2A 0.8801 . ?
N2 H2A 0.8801 2_657 ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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 Sb01 Cl1 92.18(11) . 2_656 ?
Cl1 Sb01 Cl3 90.31(4) . 2_656 ?
Cl1 Sb01 Cl3 177.28(11) 2_656 2_656 ?
Cl1 Sb01 Cl3 177.28(10) . . ?
Cl1 Sb01 Cl3 90.31(4) 2_656 . ?
Cl2 Sb01 Cl1 90.11(10) . . ?
Cl2 Sb01 Cl1 88.08(10) 2_656 . ?
Cl2 Sb01 Cl1 88.07(10) . 2_656 ?
Cl2 Sb01 Cl1 90.11(10) 2_656 2_656 ?
Cl2 Sb01 Cl2 177.4(2) 2_656 . ?
Cl2 Sb01 Cl3 93.02(11) . 2_656 ?
Cl2 Sb01 Cl3 93.02(11) 2_656 . ?
Cl2 Sb01 Cl3 88.87(11) 2_656 2_656 ?
Cl2 Sb01 Cl3 88.88(11) . . ?
Cl3 Sb01 Cl3 87.22(11) . 2_656 ?
C5 C4 H4 119.9 . . ?
C5 C4 C1 120.2(5) . . ?
C1 C4 H4 119.9 . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(6) . . ?
C3 C6 C7 123.8(4) . . ?
C3 C6 C5 118.3(4) . . ?
C5 C6 C7 117.9(4) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C7 N1 H1A 109.5 . . ?
C7 N1 H1B 109.5 . . ?
C7 N1 H1C 109.5 . . ?
C2 C3 H3 119.8 . . ?
C6 C3 C2 120.5(5) . . ?
C6 C3 H3 119.8 . . ?
C6 C7 H7 107.8 . . ?
N1 C7 C6 110.9(4) . . ?
N1 C7 H7 107.8 . . ?
N1 C7 C8 108.0(6) . . ?
C8 C7 C6 114.3(4) . . ?
C8 C7 H7 107.8 . . ?
C4 C5 C6 121.1(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
C4 C1 H1 120.1 . . ?
C2 C1 C4 119.8(5) . . ?
C2 C1 H1 120.1 . . ?
C9 N2 C9 117.4(10) . 2_657 ?
C9 N2 H2A 111.5(4) . 2_657 ?
C9 N2 H2A 111.5 2_657 . ?
C9 N2 H2A 111.5 . . ?
C9 N2 H2A 111.5(4) 2_657 2_657 ?
H2A N2 H2A 90.0 . 2_657 ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Cl1 In Cl1 92.18(11) . 2_656 ?
Cl1 In Cl3 177.28(11) 2_656 2_656 ?
Cl1 In Cl3 90.31(4) 2_656 . ?
Cl1 In Cl3 177.28(10) . . ?
Cl1 In Cl3 90.31(4) . 2_656 ?
Cl2 In Cl1 88.07(10) . 2_656 ?
Cl2 In Cl1 90.11(10) 2_656 2_656 ?
Cl2 In Cl1 88.08(10) 2_656 . ?
Cl2 In Cl1 90.11(10) . . ?
Cl2 In Cl2 177.4(2) 2_656 . ?
Cl2 In Cl3 88.88(11) . . ?
Cl2 In Cl3 88.87(11) 2_656 2_656 ?
Cl2 In Cl3 93.02(11) 2_656 . ?
Cl2 In Cl3 93.02(11) . 2_656 ?
Cl3 In Cl3 87.22(11) . 2_656 ?

_olex2_submission_original_sample_id 1678
_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_added_by_encifer_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2344294'
loop_
_audit_author_name
_audit_author_address
'Yulian Liu'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-03-29 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_audit_creation_date             2024-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        R-2A
_chemical_formula_moiety         
'Cl6 In0.79 Sb0.21, 2(C8 H12 N), 0.5(C6 H20 N2)'
_chemical_formula_sum            'C19 H34 Cl6 In0.79 N3 Sb0.21'
_chemical_formula_weight         633.47
_chemical_absolute_configuration ad
_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'
Sb Sb -0.5866 1.5461 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
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                   14.807(5)
_cell_length_b                   9.305(3)
_cell_length_c                   9.672(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.017(11)
_cell_angle_gamma                90
_cell_volume                     1331.9(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8168
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_T_max  0.0927
_exptl_absorpt_correction_T_min  0.0619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1268 before and 0.0960 after correction. The Ratio of minimum to maximum transmission is 0.6677. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             641
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15386
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         2.753
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_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         0.885
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                2916
_reflns_number_total             3029
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         3029
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0260
_refine_ls_restrained_S_all      1.077
_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)+(0.0184P)²+1.5849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0651
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.95(3)
 0.05(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{In1A, Sb1}
4. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Sb1) = Uanis(In1A)
Uanis(In1A) = Uanis(Sb1)
5. Rigid body (RIGU) restrains
 C2, N1, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: Sb1(0.105) H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5) H2D(0.5) H2E(0.5)
 H2F(0.5) N1(0.5) H1(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) In1A(0.395)
7.a Ternary CH refined with riding coordinates:
 C4(H4), N1(H1)
7.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C11(H11), C9(H9), C10(H10)
7.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), N2(H2A,H2B,H2C), C2(H2D,H2E,H2F), C3(H3A,
 H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Sb1 Sb 0.000000 -0.47077(6) 0.000000 0.01875(11) Uani 0.21 2 d S T P A 4
Cl1 Cl 0.07062(13) -0.66619(14) 0.1559(2) 0.0272(3) Uani 1 1 d . . . . .
Cl3 Cl -0.14131(5) -0.4752(3) 0.14569(8) 0.02449(19) Uani 1 1 d . . . . .
Cl2 Cl -0.07194(13) -0.28116(13) -0.15037(18) 0.0246(3) Uani 1 1 d . . . . .
C5 C -0.1082(3) -0.9634(9) -0.9140(4) 0.0322(9) Uani 1 1 d . . . . .
H5A H -0.060825 -1.034976 -0.894765 0.048 Uiso 1 1 calc GR . . . .
H5B H -0.090162 -0.871368 -0.872117 0.048 Uiso 1 1 calc GR . . . .
H5C H -0.116852 -0.951360 -1.014216 0.048 Uiso 1 1 calc GR . . . .
C1 C 0.000000 -0.4826(13) -0.500000 0.0314(14) Uani 1 2 d S T P . .
H1A H -0.035397 -0.431579 -0.572074 0.047 Uiso 0.5 1 calc GR . . B -1
H1B H 0.060333 -0.439693 -0.490350 0.047 Uiso 0.5 1 calc GR . . B -1
H1C H -0.030405 -0.475100 -0.411919 0.047 Uiso 0.5 1 calc GR . . B -1
C8 C -0.2412(3) -0.9536(8) -0.4744(4) 0.0312(12) Uani 1 1 d . . . . .
H8 H -0.280484 -0.897237 -0.420949 0.037 Uiso 1 1 calc R . . . .
C7 C -0.2483(3) -0.9474(6) -0.6182(4) 0.0273(12) Uani 1 1 d . . . . .
H7 H -0.292810 -0.888005 -0.662262 0.033 Uiso 1 1 calc R . . . .
N2 N -0.2235(3) -1.1548(4) -0.9188(4) 0.0252(8) Uani 1 1 d . . . . .
H2A H -0.222256 -1.147049 -1.012482 0.030 Uiso 1 1 calc GR . . . .
H2B H -0.280371 -1.177710 -0.893843 0.030 Uiso 1 1 calc GR . . . .
H2C H -0.184446 -1.224938 -0.889437 0.030 Uiso 1 1 calc GR . . . .
C11 C -0.1258(3) -1.1152(5) -0.6310(5) 0.0266(9) Uani 1 1 d . . . . .
H11 H -0.085555 -1.170122 -0.684088 0.032 Uiso 1 1 calc R . . . .
C4 C -0.1957(3) -1.0135(4) -0.8534(5) 0.0246(9) Uani 1 1 d . . . . .
H4 H -0.243507 -0.941065 -0.877967 0.029 Uiso 1 1 calc R . . . .
C9 C -0.1777(3) -1.0407(5) -0.4087(5) 0.0267(9) Uani 1 1 d . . . . .
H9 H -0.173325 -1.044813 -0.310554 0.032 Uiso 1 1 calc R . . . .
C10 C -0.1203(3) -1.1222(5) -0.4874(5) 0.0293(10) Uani 1 1 d . . . . .
H10 H -0.076810 -1.183159 -0.442840 0.035 Uiso 1 1 calc R . . . .
C2 C -0.0732(18) -0.723(3) -0.552(3) 0.030(5) Uani 0.5 1 d . U . C -1
H2D H -0.057242 -0.819715 -0.583533 0.045 Uiso 0.5 1 calc GR . . C -1
H2E H -0.115621 -0.679020 -0.619496 0.045 Uiso 0.5 1 calc GR . . C -1
H2F H -0.101407 -0.729754 -0.462142 0.045 Uiso 0.5 1 calc GR . . C -1
C6 C -0.1904(3) -1.0279(5) -0.6971(5) 0.0226(8) Uani 1 1 d . . . . .
N1 N 0.0082(6) -0.6355(8) -0.5387(8) 0.0279(18) Uani 0.5 1 d . U . C -1
H1 H 0.031727 -0.632812 -0.634309 0.033 Uiso 0.5 1 calc R . . C -1
C3 C 0.0827(19) -0.703(2) -0.454(3) 0.032(4) Uani 0.5 1 d . U . C -1
H3A H 0.137640 -0.645166 -0.460015 0.049 Uiso 0.5 1 calc GR . . C -1
H3B H 0.094064 -0.800188 -0.488602 0.049 Uiso 0.5 1 calc GR . . C -1
H3C H 0.065306 -0.708664 -0.357161 0.049 Uiso 0.5 1 calc GR . . C -1
In1A In 0.000000 -0.47077(6) 0.000000 0.01875(11) Uani 0.79 2 d S T P A 3


_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
Sb1 Cl1 2.5621(19) . ?
Sb1 Cl1 2.5621(19) 2 ?
Sb1 Cl3 2.5638(10) 2 ?
Sb1 Cl3 2.5638(10) . ?
Sb1 Cl2 2.5008(16) 2 ?
Sb1 Cl2 2.5008(16) . ?
Cl1 In1A 2.5621(19) . ?
Cl3 In1A 2.5638(10) . ?
Cl2 In1A 2.5008(16) . ?
C5 C4 1.515(6) . ?
C1 N1 1.477(13) . ?
C8 C7 1.392(6) . ?
C8 C9 1.379(7) . ?
C7 C6 1.388(6) . ?
N2 C4 1.510(5) . ?
C11 C10 1.390(7) . ?
C11 C6 1.392(6) . ?
C4 C6 1.517(6) . ?
C9 C10 1.386(7) . ?
C2 N1 1.46(3) . ?
N1 C3 1.49(3) . ?

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 Sb1 Cl1 89.57(8) . 2 ?
Cl1 Sb1 Cl3 89.37(6) 2 2 ?
Cl1 Sb1 Cl3 89.31(6) 2 . ?
Cl1 Sb1 Cl3 89.31(6) . 2 ?
Cl1 Sb1 Cl3 89.37(6) . . ?
Cl3 Sb1 Cl3 178.14(10) . 2 ?
Cl2 Sb1 Cl1 90.10(4) . 2 ?
Cl2 Sb1 Cl1 90.10(4) 2 . ?
Cl2 Sb1 Cl1 178.86(8) 2 2 ?
Cl2 Sb1 Cl1 178.86(8) . . ?
Cl2 Sb1 Cl3 89.54(6) 2 2 ?
Cl2 Sb1 Cl3 91.77(6) 2 . ?
Cl2 Sb1 Cl3 89.54(6) . . ?
Cl2 Sb1 Cl3 91.77(6) . 2 ?
Cl2 Sb1 Cl2 90.26(8) 2 . ?
C9 C8 C7 120.7(5) . . ?
C6 C7 C8 120.1(4) . . ?
C10 C11 C6 120.1(4) . . ?
C5 C4 C6 113.4(4) . . ?
N2 C4 C5 109.3(4) . . ?
N2 C4 C6 110.2(3) . . ?
C8 C9 C10 119.3(4) . . ?
C9 C10 C11 120.5(4) . . ?
C7 C6 C11 119.3(4) . . ?
C7 C6 C4 119.3(4) . . ?
C11 C6 C4 121.4(4) . . ?
C1 N1 C3 109.5(11) . . ?
C2 N1 C1 119.1(12) . . ?
C2 N1 C3 113.9(11) . . ?
Cl1 In1A Cl1 89.57(8) . 2 ?
Cl1 In1A Cl3 89.37(6) . . ?
Cl1 In1A Cl3 89.31(6) . 2 ?
Cl1 In1A Cl3 89.37(6) 2 2 ?
Cl1 In1A Cl3 89.31(6) 2 . ?
Cl3 In1A Cl3 178.14(10) . 2 ?
Cl2 In1A Cl1 90.10(4) 2 . ?
Cl2 In1A Cl1 178.86(8) . . ?
Cl2 In1A Cl1 90.10(4) . 2 ?
Cl2 In1A Cl1 178.86(8) 2 2 ?
Cl2 In1A Cl3 89.54(6) 2 2 ?
Cl2 In1A Cl3 91.77(6) . 2 ?
Cl2 In1A Cl3 89.54(6) . . ?
Cl2 In1A Cl3 91.77(6) 2 . ?
Cl2 In1A Cl2 90.26(8) 2 . ?

_olex2_submission_original_sample_id 1674
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.95(3)
2 0.05(3)

####################################################################### 
# 
# 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_added_by_encifer_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2344295'
loop_
_audit_author_name
_audit_author_address
'Yulian Liu'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-03-29 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_audit_creation_date             2024-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        R-2B
_chemical_formula_moiety         
'Cl6 In0.72 Sb0.28, 2(C8 H12 N), 0.5(C6 H20 N2)'
_chemical_formula_sum            'C19 H34 Cl6 In0.72 N3 Sb0.28'
_chemical_formula_weight         633.95
_chemical_absolute_configuration ad
_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'
Sb Sb -0.5866 1.5461 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
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                   14.843(5)
_cell_length_b                   9.300(3)
_cell_length_c                   9.690(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.129(11)
_cell_angle_gamma                90
_cell_volume                     1336.8(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8285
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.537
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1136 before and 0.0918 after correction. The Ratio of minimum to maximum transmission is 0.6691. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             641
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15148
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.585
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_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         0.884
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                2868
_reflns_number_total             3053
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         3053
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.092
_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)+(0.0077P)²+1.4769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0627
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.92(4)
 0.08(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{In1A, Sb1}
4. Uiso/Uaniso restraints and constraints
Uanis(Sb1) = Uanis(In1A)
Uanis(In1A) = Uanis(Sb1)
5. Rigid body (RIGU) restrains
 C2, C3, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: Sb1(0.14) H1A(0.5) H1B(0.5) H1C(0.5) C3(0.5) H3A(0.5) H3B(0.5)
 H3C(0.5) N1(0.5) H1(0.5) C2(0.5) H2D(0.5) H2E(0.5) H2F(0.5) In1A(0.36)
7.a Ternary CH refined with riding coordinates:
 C4(H4), N1(H1)
7.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C11(H11), C10(H10)
7.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), N2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C2(H2D,
 H2E,H2F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Sb1 Sb 0.500000 0.77935(8) 0.500000 0.02029(11) Uani 0.28 2 d S T P A 4
Cl2 Cl 0.42829(14) 0.96971(14) 0.3497(2) 0.0260(4) Uani 1 1 d . . . . .
Cl1 Cl 0.57165(15) 0.58275(16) 0.6578(2) 0.0325(5) Uani 1 1 d . . . . .
Cl3 Cl 0.35796(6) 0.7764(3) 0.64560(9) 0.0266(2) Uani 1 1 d . . . . .
C4 C 0.1955(3) 0.7383(5) 0.3530(5) 0.0257(11) Uani 1 1 d . . . . .
H4 H 0.243064 0.811167 0.377407 0.031 Uiso 1 1 calc R . . . .
C6 C 0.1903(3) 0.7235(5) 0.1971(5) 0.0224(9) Uani 1 1 d . . . . .
C5 C 0.1082(3) 0.7885(11) 0.4132(4) 0.0349(11) Uani 1 1 d . . . . .
H5A H 0.115543 0.793843 0.513947 0.052 Uiso 1 1 calc GR . . . .
H5B H 0.059923 0.720391 0.388081 0.052 Uiso 1 1 calc GR . . . .
H5C H 0.092510 0.883812 0.376349 0.052 Uiso 1 1 calc GR . . . .
C7 C 0.2479(3) 0.8039(7) 0.1184(5) 0.0285(15) Uani 1 1 d . . . . .
H7 H 0.292261 0.863542 0.162517 0.034 Uiso 1 1 calc R . . . .
C8 C 0.2410(3) 0.7975(10) -0.0251(5) 0.0328(15) Uani 1 1 d . . . . .
H8 H 0.280369 0.853750 -0.078262 0.039 Uiso 1 1 calc R . . . .
C9 C 0.1778(3) 0.7108(5) -0.0910(5) 0.0291(11) Uani 1 1 d . . . . .
H9 H 0.173682 0.706487 -0.189018 0.035 Uiso 1 1 calc R . . . .
C11 C 0.1261(3) 0.6360(5) 0.1303(5) 0.0269(10) Uani 1 1 d . . . . .
H11 H 0.086010 0.580571 0.183040 0.032 Uiso 1 1 calc R . . . .
C10 C 0.1204(4) 0.6297(6) -0.0127(5) 0.0304(11) Uani 1 1 d . . . . .
H10 H 0.076753 0.569214 -0.057368 0.036 Uiso 1 1 calc R . . . .
N2 N 0.2238(3) 0.5971(4) 0.4185(4) 0.0280(9) Uani 1 1 d . . . . .
H2A H 0.184968 0.526651 0.389625 0.034 Uiso 1 1 calc GR . . . .
H2B H 0.223006 0.605070 0.512046 0.034 Uiso 1 1 calc GR . . . .
H2C H 0.280553 0.574476 0.393276 0.034 Uiso 1 1 calc GR . . . .
C1 C 0.000000 0.2693(15) 0.000000 0.0343(15) Uani 1 2 d S T P . .
H1A H 0.035289 0.277773 -0.083106 0.051 Uiso 0.5 1 calc GR . . B -1
H1B H 0.030156 0.322386 0.075908 0.051 Uiso 0.5 1 calc GR . . B -1
H1C H -0.060329 0.309400 -0.018322 0.051 Uiso 0.5 1 calc GR . . B -1
C3 C -0.081(3) 0.037(4) -0.047(3) 0.039(8) Uani 0.5 1 d . U . C -1
H3A H -0.065369 0.036776 -0.144004 0.059 Uiso 0.5 1 calc GR . . C -1
H3B H -0.138794 0.085795 -0.036699 0.059 Uiso 0.5 1 calc GR . . C -1
H3C H -0.085730 -0.062616 -0.014006 0.059 Uiso 0.5 1 calc GR . . C -1
N1 N -0.0078(6) 0.1150(8) 0.0388(8) 0.0272(19) Uani 0.5 1 d . U . C -1
H1 H -0.030682 0.116691 0.134526 0.033 Uiso 0.5 1 calc R . . C -1
C2 C 0.073(2) 0.040(3) 0.051(3) 0.034(7) Uani 0.5 1 d . U . C -1
H2D H 0.101929 0.038297 -0.038438 0.051 Uiso 0.5 1 calc GR . . C -1
H2E H 0.061867 -0.058537 0.081247 0.051 Uiso 0.5 1 calc GR . . C -1
H2F H 0.113552 0.088000 0.119326 0.051 Uiso 0.5 1 calc GR . . C -1
In1A In 0.500000 0.77935(8) 0.500000 0.02029(11) Uani 0.72 2 d S T P A 3


_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
Sb1 Cl2 2.5049(18) 2_656 ?
Sb1 Cl2 2.5049(18) . ?
Sb1 Cl1 2.587(2) 2_656 ?
Sb1 Cl1 2.587(2) . ?
Sb1 Cl3 2.5802(11) 2_656 ?
Sb1 Cl3 2.5802(11) . ?
Cl2 In1A 2.5049(18) . ?
Cl1 In1A 2.587(2) . ?
Cl3 In1A 2.5802(11) . ?
C4 H4 1.0000 . ?
C4 C6 1.516(6) . ?
C4 C5 1.515(7) . ?
C4 N2 1.512(6) . ?
C6 C7 1.386(7) . ?
C6 C11 1.394(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.392(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(7) . ?
C11 H11 0.9500 . ?
C11 C10 1.387(7) . ?
C10 H10 0.9500 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 N1 1.489(15) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 N1 1.53(3) . ?
N1 H1 1.0000 . ?
N1 C2 1.39(4) . ?
C2 H2D 0.9800 . ?
C2 H2E 0.9800 . ?
C2 H2F 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 Sb1 Cl2 90.05(9) 2_656 . ?
Cl2 Sb1 Cl1 89.96(4) 2_656 . ?
Cl2 Sb1 Cl1 179.02(9) 2_656 2_656 ?
Cl2 Sb1 Cl1 179.02(9) . . ?
Cl2 Sb1 Cl1 89.96(4) . 2_656 ?
Cl2 Sb1 Cl3 89.27(7) 2_656 2_656 ?
Cl2 Sb1 Cl3 89.27(7) . . ?
Cl2 Sb1 Cl3 91.58(7) 2_656 . ?
Cl2 Sb1 Cl3 91.58(7) . 2_656 ?
Cl1 Sb1 Cl1 90.05(9) 2_656 . ?
Cl3 Sb1 Cl1 89.74(6) 2_656 2_656 ?
Cl3 Sb1 Cl1 89.40(7) 2_656 . ?
Cl3 Sb1 Cl1 89.74(6) . . ?
Cl3 Sb1 Cl1 89.40(7) . 2_656 ?
Cl3 Sb1 Cl3 178.79(12) 2_656 . ?
C6 C4 H4 107.9 . . ?
C5 C4 H4 107.9 . . ?
C5 C4 C6 113.5(4) . . ?
N2 C4 H4 107.9 . . ?
N2 C4 C6 110.0(4) . . ?
N2 C4 C5 109.6(5) . . ?
C7 C6 C4 119.3(4) . . ?
C7 C6 C11 119.0(4) . . ?
C11 C6 C4 121.6(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(5) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(5) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.2(5) . . ?
C10 C9 H9 120.4 . . ?
C6 C11 H11 119.9 . . ?
C10 C11 C6 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C9 C10 C11 120.6(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C4 N2 H2A 109.5 . . ?
C4 N2 H2B 109.5 . . ?
C4 N2 H2C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
C1 N1 C3 112.5(14) . . ?
C1 N1 H1 104.5 . . ?
C3 N1 H1 104.5 . . ?
C2 N1 C1 115.4(12) . . ?
C2 N1 C3 113.9(12) . . ?
C2 N1 H1 104.5 . . ?
N1 C2 H2D 109.5 . . ?
N1 C2 H2E 109.5 . . ?
N1 C2 H2F 109.5 . . ?
H2D C2 H2E 109.5 . . ?
H2D C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?
Cl2 In1A Cl2 90.05(9) 2_656 . ?
Cl2 In1A Cl1 89.96(4) . 2_656 ?
Cl2 In1A Cl1 179.02(9) 2_656 2_656 ?
Cl2 In1A Cl1 89.96(4) 2_656 . ?
Cl2 In1A Cl1 179.02(9) . . ?
Cl2 In1A Cl3 89.27(7) 2_656 2_656 ?
Cl2 In1A Cl3 91.58(7) . 2_656 ?
Cl2 In1A Cl3 91.58(7) 2_656 . ?
Cl2 In1A Cl3 89.27(7) . . ?
Cl1 In1A Cl1 90.05(9) 2_656 . ?
Cl3 In1A Cl1 89.40(7) 2_656 . ?
Cl3 In1A Cl1 89.74(6) . . ?
Cl3 In1A Cl1 89.74(6) 2_656 2_656 ?
Cl3 In1A Cl1 89.40(7) . 2_656 ?
Cl3 In1A Cl3 178.79(12) 2_656 . ?

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
C4 C6 C7 C8 -176.6(5) . . . . ?
C4 C6 C11 C10 177.1(4) . . . . ?
C6 C7 C8 C9 -0.6(10) . . . . ?
C6 C11 C10 C9 -0.5(8) . . . . ?
C5 C4 C6 C7 120.4(6) . . . . ?
C5 C4 C6 C11 -56.5(7) . . . . ?
C7 C6 C11 C10 0.2(7) . . . . ?
C7 C8 C9 C10 0.3(10) . . . . ?
C8 C9 C10 C11 0.2(8) . . . . ?
C11 C6 C7 C8 0.4(8) . . . . ?
N2 C4 C6 C7 -116.4(5) . . . . ?
N2 C4 C6 C11 66.6(6) . . . . ?

_olex2_submission_original_sample_id 1718
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.92(4)
2 0.08(4)

####################################################################### 
# 
# 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_added_by_encifer_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2344293'
loop_
_audit_author_name
_audit_author_address
'Yulian Liu'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-03-29 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_audit_creation_date             2024-02-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        R-2
_chemical_formula_moiety         
'Cl6 In0.95 Sb0.05, 0.5(C6 H20 N2), 2(C8 H12 N)'
_chemical_formula_sum            'C19 H34 Cl6 In0.95 N3 Sb0.05'
_chemical_formula_weight         632.36
_chemical_absolute_configuration ad
_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'
Sb Sb -0.5866 1.5461 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
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                   14.740(6)
_cell_length_b                   9.260(4)
_cell_length_c                   9.647(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.088(13)
_cell_angle_gamma                90
_cell_volume                     1315.9(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7417
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.862
_exptl_absorpt_coefficient_mu    1.527
_exptl_absorpt_correction_T_max  0.0947
_exptl_absorpt_correction_T_min  0.0648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1170 before and 0.0959 after correction. The Ratio of minimum to maximum transmission is 0.6843. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12920
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.612
_diffrn_reflns_theta_min         2.598
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_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         0.869
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                2854
_reflns_number_total             3030
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 
;
 Flack x determined using 1239 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3030
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.056
_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)+(0.0129P)²+3.1817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0748
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H,H,H) groups
2. Shared sites
{In1A, Sb1}
3. Restrained distances
 N1-C3 \\sim N1-C2 \\sim N1-C1
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C2) = Uanis(C3)
Uanis(Sb1) = Uanis(In1A)
Uanis(In1A) = Uanis(Sb1)
5. Others
 Fixed Sof: Sb1(0.025) H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5) H2D(0.5) H2E(0.5)
 H2F(0.5) N1(0.5) H1(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) In1A(0.475)
6.a Ternary CH refined with riding coordinates:
 C4(H4), N1(H1)
6.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C10(H10), C11(H11), C9(H9)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), N2(H2A,H2B,H2C), C2(H2D,H2E,H2F), C3(H3A,
 H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Sb1 Sb 0.000000 -0.26835(8) 0.000000 0.01796(13) Uani 0.05 2 d S T P A 4
Cl2 Cl -0.07201(16) -0.07967(15) -0.1507(2) 0.0245(4) Uani 1 1 d . . . . .
Cl3 Cl -0.14066(7) -0.2738(3) 0.14557(10) 0.0234(2) Uani 1 1 d . . . . .
C1 C 0.000000 -0.2814(14) 0.500000 0.0315(18) Uani 1 2 d DS T P . .
H1A H -0.032868 -0.227862 0.426336 0.047 Uiso 0.5 1 calc GR . . B -1
H1B H 0.060925 -0.240450 0.514401 0.047 Uiso 0.5 1 calc GR . . B -1
H1C H -0.032951 -0.274189 0.586142 0.047 Uiso 0.5 1 calc GR . . B -1
C8 C -0.2586(4) -0.2516(10) 0.4743(5) 0.0301(15) Uani 1 1 d . . . . .
H8 H -0.219404 -0.194536 0.420708 0.036 Uiso 1 1 calc R . . . .
C5 C -0.3919(4) -0.2621(12) 0.9150(5) 0.0325(11) Uani 1 1 d . . . . .
H5A H -0.439573 -0.333539 0.894547 0.049 Uiso 1 1 calc GR . . . .
H5B H -0.409763 -0.168922 0.874352 0.049 Uiso 1 1 calc GR . . . .
H5C H -0.383246 -0.251624 1.015742 0.049 Uiso 1 1 calc GR . . . .
C7 C -0.2513(3) -0.2458(8) 0.6179(5) 0.0266(16) Uani 1 1 d . . . . .
H7 H -0.206370 -0.186355 0.661977 0.032 Uiso 1 1 calc R . . . .
C6 C -0.3091(4) -0.3260(6) 0.6974(6) 0.0218(11) Uani 1 1 d . . . . .
N2 N -0.2768(3) -0.4539(5) 0.9197(5) 0.0253(10) Uani 1 1 d . . . . .
H2A H -0.281047 -0.447634 1.013331 0.038 Uiso 1 1 calc GR . . . .
H2B H -0.218537 -0.474759 0.898747 0.038 Uiso 1 1 calc GR . . . .
H2C H -0.314248 -0.524956 0.886390 0.038 Uiso 1 1 calc GR . . . .
C10 C -0.3795(4) -0.4203(6) 0.4869(6) 0.0282(12) Uani 1 1 d . . . . .
H10 H -0.423455 -0.480856 0.441956 0.034 Uiso 1 1 calc R . . . .
C11 C -0.3738(4) -0.4142(6) 0.6304(6) 0.0257(11) Uani 1 1 d . . . . .
H11 H -0.413955 -0.470197 0.683351 0.031 Uiso 1 1 calc R . . . .
C9 C -0.3220(4) -0.3392(6) 0.4090(6) 0.0256(11) Uani 1 1 d . . . . .
H9 H -0.326172 -0.343799 0.310621 0.031 Uiso 1 1 calc R . . . .
C4 C -0.3042(4) -0.3117(5) 0.8542(5) 0.0238(12) Uani 1 1 d . . . . .
H4 H -0.256238 -0.239092 0.879415 0.029 Uiso 1 1 calc R . . . .
C2 C 0.0812(12) -0.499(3) 0.547(2) 0.031(3) Uani 0.5 1 d D . . C -1
H2D H 0.137953 -0.446542 0.532939 0.047 Uiso 0.5 1 calc GR . . C -1
H2E H 0.088655 -0.600313 0.522116 0.047 Uiso 0.5 1 calc GR . . C -1
H2F H 0.065849 -0.491792 0.645159 0.047 Uiso 0.5 1 calc GR . . C -1
N1 N 0.0073(7) -0.4339(9) 0.4597(9) 0.026(2) Uani 0.5 1 d D . . C -1
H1 H 0.030263 -0.433011 0.363385 0.031 Uiso 0.5 1 calc R . . C -1
Cl1 Cl 0.06994(15) -0.46317(15) 0.1544(2) 0.0231(4) Uani 1 1 d . . . . .
C3 C -0.0751(12) -0.523(3) 0.453(2) 0.031(3) Uani 0.5 1 d D . . C -1
H3A H -0.119010 -0.481656 0.385282 0.047 Uiso 0.5 1 calc GR . . C -1
H3B H -0.101661 -0.526867 0.544146 0.047 Uiso 0.5 1 calc GR . . C -1
H3C H -0.059430 -0.621497 0.423580 0.047 Uiso 0.5 1 calc GR . . C -1
In1A In 0.000000 -0.26835(8) 0.000000 0.01796(13) Uani 0.95 2 d S T P A 3


_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
Sb1 Cl2 2.486(2) . ?
Sb1 Cl2 2.486(2) 2 ?
Sb1 Cl3 2.5467(13) 2 ?
Sb1 Cl3 2.5467(13) . ?
Sb1 Cl1 2.535(2) . ?
Sb1 Cl1 2.535(2) 2 ?
Cl2 In1A 2.486(2) . ?
Cl3 In1A 2.5467(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 N1 1.470(13) . ?
C8 H8 0.9500 . ?
C8 C7 1.387(7) . ?
C8 C9 1.373(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C4 1.510(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.382(8) . ?
C6 C11 1.397(7) . ?
C6 C4 1.517(7) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N2 C4 1.509(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(8) . ?
C10 C9 1.376(9) . ?
C11 H11 0.9500 . ?
C9 H9 0.9500 . ?
C4 H4 1.0000 . ?
C2 H2D 0.9800 . ?
C2 H2E 0.9800 . ?
C2 H2F 0.9800 . ?
C2 N1 1.481(16) . ?
N1 H1 1.0000 . ?
N1 C3 1.470(18) . ?
Cl1 In1A 2.535(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 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 Sb1 Cl2 90.69(10) . 2 ?
Cl2 Sb1 Cl3 91.74(7) 2 . ?
Cl2 Sb1 Cl3 89.86(7) . . ?
Cl2 Sb1 Cl3 89.86(7) 2 2 ?
Cl2 Sb1 Cl3 91.74(7) . 2 ?
Cl2 Sb1 Cl1 178.72(10) . . ?
Cl2 Sb1 Cl1 90.04(4) . 2 ?
Cl2 Sb1 Cl1 178.72(10) 2 2 ?
Cl2 Sb1 Cl1 90.04(4) 2 . ?
Cl3 Sb1 Cl3 177.73(12) . 2 ?
Cl1 Sb1 Cl3 89.32(7) 2 . ?
Cl1 Sb1 Cl3 89.06(7) 2 2 ?
Cl1 Sb1 Cl3 89.06(7) . . ?
Cl1 Sb1 Cl3 89.32(7) . 2 ?
Cl1 Sb1 Cl1 89.25(10) . 2 ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C9 C8 C7 120.5(6) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
C8 C7 H7 119.8 . . ?
C6 C7 C8 120.5(6) . . ?
C6 C7 H7 119.8 . . ?
C7 C6 C11 118.8(5) . . ?
C7 C6 C4 119.9(5) . . ?
C11 C6 C4 121.2(5) . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C4 N2 H2A 109.5 . . ?
C4 N2 H2B 109.5 . . ?
C4 N2 H2C 109.5 . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.5(5) . . ?
C6 C11 H11 119.9 . . ?
C10 C11 C6 120.1(5) . . ?
C10 C11 H11 119.9 . . ?
C8 C9 C10 119.6(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C5 C4 C6 113.9(4) . . ?
C5 C4 H4 108.0 . . ?
C6 C4 H4 108.0 . . ?
N2 C4 C5 108.8(5) . . ?
N2 C4 C6 110.1(4) . . ?
N2 C4 H4 108.0 . . ?
H2D C2 H2E 109.5 . . ?
H2D C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?
N1 C2 H2D 109.5 . . ?
N1 C2 H2E 109.5 . . ?
N1 C2 H2F 109.5 . . ?
C1 N1 C2 107.3(14) . . ?
C1 N1 H1 105.6 . . ?
C2 N1 H1 105.6 . . ?
C3 N1 C1 119.0(13) . . ?
C3 N1 C2 112.8(10) . . ?
C3 N1 H1 105.6 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Cl2 In1A Cl2 90.69(10) . 2 ?
Cl2 In1A Cl3 91.74(7) 2 . ?
Cl2 In1A Cl3 91.74(7) . 2 ?
Cl2 In1A Cl3 89.86(7) . . ?
Cl2 In1A Cl3 89.86(7) 2 2 ?
Cl2 In1A Cl1 90.04(4) 2 . ?
Cl2 In1A Cl1 178.72(10) 2 2 ?
Cl2 In1A Cl1 178.72(10) . . ?
Cl2 In1A Cl1 90.04(4) . 2 ?
Cl3 In1A Cl3 177.73(12) . 2 ?
Cl1 In1A Cl3 89.32(7) . 2 ?
Cl1 In1A Cl3 89.06(7) 2 2 ?
Cl1 In1A Cl3 89.06(7) . . ?
Cl1 In1A Cl3 89.32(7) 2 . ?
Cl1 In1A Cl1 89.25(10) . 2 ?

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
C8 C7 C6 C11 0.9(9) . . . . ?
C8 C7 C6 C4 -176.3(6) . . . . ?
C7 C8 C9 C10 0.9(11) . . . . ?
C7 C6 C11 C10 -0.1(8) . . . . ?
C7 C6 C4 C5 120.6(7) . . . . ?
C7 C6 C4 N2 -116.9(6) . . . . ?
C11 C6 C4 C5 -56.5(8) . . . . ?
C11 C6 C4 N2 66.0(7) . . . . ?
C11 C10 C9 C8 -0.1(9) . . . . ?
C9 C8 C7 C6 -1.3(11) . . . . ?
C9 C10 C11 C6 -0.3(9) . . . . ?
C4 C6 C11 C10 177.0(5) . . . . ?

_olex2_submission_original_sample_id 1670
_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_added_by_encifer_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2344296'
loop_
_audit_author_name
_audit_author_address
'Yulian Liu'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2024-03-29 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_audit_creation_date             2024-03-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        R-2C
_chemical_formula_moiety         
'Cl6 In0.59 Sb0.41, 0.5(C6 H20 N2), 2(C8 H12 N)'
_chemical_formula_sum            'C19 H34 Cl6 In0.59 N3 Sb0.41'
_chemical_formula_weight         634.85
_chemical_absolute_configuration ad
_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'
Sb Sb -0.5866 1.5461 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
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                   14.863(4)
_cell_length_b                   9.290(2)
_cell_length_c                   9.706(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.229(8)
_cell_angle_gamma                90
_cell_volume                     1339.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9429
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.860
_exptl_absorpt_coefficient_mu    1.554
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1105 before and 0.0906 after correction. The Ratio of minimum to maximum transmission is 0.6554. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14885
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.743
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_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         0.884
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                2888
_reflns_number_total             3071
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         3071
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.068
_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)+(0.0132P)²+0.8897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0615
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.93(3)
 0.07(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{In1A, Sb1}
4. Uiso/Uaniso restraints and constraints
Uanis(Sb1) = Uanis(In1A)
Uanis(In1A) = Uanis(Sb1)
5. Rigid body (RIGU) restrains
 C2, N1, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: Sb1(0.205) H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5) H2D(0.5) H2E(0.5)
 H2F(0.5) N1(0.5) H1(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) In1A(0.295)
7.a Ternary CH refined with riding coordinates:
 C4(H4), N1(H1)
7.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C11(H11), C10(H10), C9(H9)
7.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), N2(H2A,H2B,H2C), C2(H2D,H2E,H2F), C3(H3A,
 H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Sb1 Sb 0.000000 0.19274(7) 0.000000 0.02135(11) Uani 0.41 2 d S T P A 4
Cl1 Cl 0.07127(13) 0.38355(14) 0.1498(2) 0.0281(4) Uani 1 1 d . . . . .
Cl2 Cl -0.07311(14) -0.00522(16) -0.1605(2) 0.0374(5) Uani 1 1 d . . . . .
C1 C 0.000000 0.1832(14) 0.500000 0.0371(15) Uani 1 2 d S T P . .
H1A H 0.036819 0.233157 0.571029 0.056 Uiso 0.5 1 calc GR . . B -1
H1B H -0.059879 0.227390 0.492737 0.056 Uiso 0.5 1 calc GR . . B -1
H1C H 0.028822 0.190869 0.411180 0.056 Uiso 0.5 1 calc GR . . B -1
C5 C 0.1082(3) -0.2975(10) -0.0872(4) 0.0388(11) Uani 1 1 d . . . . .
H5A H 0.091830 -0.202420 -0.124170 0.058 Uiso 1 1 calc GR . . . .
H5B H 0.115814 -0.291736 0.013390 0.058 Uiso 1 1 calc GR . . . .
H5C H 0.060321 -0.366479 -0.111810 0.058 Uiso 1 1 calc GR . . . .
C8 C 0.2405(3) -0.2875(8) -0.5253(5) 0.0325(14) Uani 1 1 d . . . . .
H8 H 0.279261 -0.230192 -0.578202 0.039 Uiso 1 1 calc R . . . .
C7 C 0.2476(3) -0.2823(6) -0.3817(5) 0.0303(14) Uani 1 1 d . . . . .
H7 H 0.292436 -0.223514 -0.337692 0.036 Uiso 1 1 calc R . . . .
N2 N 0.2238(3) -0.4875(4) -0.0823(4) 0.0306(9) Uani 1 1 d . . . . .
H2A H 0.186172 -0.558583 -0.113536 0.037 Uiso 1 1 calc GR . . . .
H2B H 0.221024 -0.480344 0.010973 0.037 Uiso 1 1 calc GR . . . .
H2C H 0.281180 -0.508531 -0.104778 0.037 Uiso 1 1 calc GR . . . .
C6 C 0.1903(3) -0.3614(5) -0.3030(5) 0.0245(9) Uani 1 1 d . . . . .
C4 C 0.1957(3) -0.3466(4) -0.1477(5) 0.0274(11) Uani 1 1 d . . . . .
H4 H 0.242965 -0.273492 -0.123089 0.033 Uiso 1 1 calc R . . . .
C11 C 0.1259(3) -0.4493(5) -0.3699(5) 0.0292(10) Uani 1 1 d . . . . .
H11 H 0.085540 -0.504173 -0.317422 0.035 Uiso 1 1 calc R . . . .
C10 C 0.1207(3) -0.4566(5) -0.5120(5) 0.0315(11) Uani 1 1 d . . . . .
H10 H 0.077640 -0.518292 -0.556304 0.038 Uiso 1 1 calc R . . . .
C9 C 0.1775(3) -0.3753(5) -0.5911(5) 0.0308(10) Uani 1 1 d . . . . .
H9 H 0.173129 -0.379916 -0.688912 0.037 Uiso 1 1 calc R . . . .
C2 C 0.073(3) -0.045(4) 0.550(5) 0.037(9) Uani 0.5 1 d . U . C -1
H2D H 0.062978 -0.142347 0.586133 0.055 Uiso 0.5 1 calc GR . . C -1
H2E H 0.114552 0.006697 0.613831 0.055 Uiso 0.5 1 calc GR . . C -1
H2F H 0.099703 -0.052070 0.459625 0.055 Uiso 0.5 1 calc GR . . C -1
N1 N -0.0088(6) 0.0285(8) 0.5381(8) 0.0304(19) Uani 0.5 1 d . U . C -1
H1 H -0.032071 0.029485 0.633391 0.036 Uiso 0.5 1 calc R . . C -1
Cl3 Cl -0.14260(6) 0.1901(3) 0.14568(9) 0.0289(2) Uani 1 1 d . . . . .
C3 C -0.080(3) -0.049(4) 0.451(4) 0.043(9) Uani 0.5 1 d . U . C -1
H3A H -0.062467 -0.051915 0.355263 0.064 Uiso 0.5 1 calc GR . . C -1
H3B H -0.137696 0.001394 0.457232 0.064 Uiso 0.5 1 calc GR . . C -1
H3C H -0.086542 -0.147870 0.485719 0.064 Uiso 0.5 1 calc GR . . C -1
In1A In 0.000000 0.19274(7) 0.000000 0.02135(11) Uani 0.59 2 d S T P A 3


_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
Sb1 Cl1 2.5015(17) . ?
Sb1 Cl1 2.5015(17) 2 ?
Sb1 Cl2 2.619(2) 2 ?
Sb1 Cl2 2.619(2) . ?
Sb1 Cl3 2.5934(10) 2 ?
Sb1 Cl3 2.5933(10) . ?
Cl1 In1A 2.5015(17) . ?
Cl2 In1A 2.619(2) . ?
C1 N1 1.491(13) . ?
C5 C4 1.518(7) . ?
C8 C7 1.394(6) . ?
C8 C9 1.379(7) . ?
C7 C6 1.379(6) . ?
N2 C4 1.506(6) . ?
C6 C4 1.513(6) . ?
C6 C11 1.399(6) . ?
C11 C10 1.379(7) . ?
C10 C9 1.387(7) . ?
C2 N1 1.40(4) . ?
N1 C3 1.51(4) . ?
Cl3 In1A 2.5933(10) . ?

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 Sb1 Cl1 89.75(8) . 2 ?
Cl1 Sb1 Cl2 178.99(8) . . ?
Cl1 Sb1 Cl2 89.74(3) . 2 ?
Cl1 Sb1 Cl2 89.74(3) 2 . ?
Cl1 Sb1 Cl2 178.99(8) 2 2 ?
Cl1 Sb1 Cl3 91.52(6) . . ?
Cl1 Sb1 Cl3 89.25(6) 2 . ?
Cl1 Sb1 Cl3 91.52(6) 2 2 ?
Cl1 Sb1 Cl3 89.25(6) . 2 ?
Cl2 Sb1 Cl2 90.78(9) . 2 ?
Cl3 Sb1 Cl2 89.89(6) 2 . ?
Cl3 Sb1 Cl2 89.89(6) . 2 ?
Cl3 Sb1 Cl2 89.35(6) 2 2 ?
Cl3 Sb1 Cl2 89.35(6) . . ?
Cl3 Sb1 Cl3 178.92(11) . 2 ?
C9 C8 C7 120.5(5) . . ?
C6 C7 C8 120.7(5) . . ?
C7 C6 C4 119.6(4) . . ?
C7 C6 C11 118.7(4) . . ?
C11 C6 C4 121.6(4) . . ?
N2 C4 C5 109.1(4) . . ?
N2 C4 C6 110.1(3) . . ?
C6 C4 C5 113.6(4) . . ?
C10 C11 C6 120.2(4) . . ?
C11 C10 C9 121.0(5) . . ?
C8 C9 C10 118.8(5) . . ?
C1 N1 C3 112.9(17) . . ?
C2 N1 C1 114.2(14) . . ?
C2 N1 C3 113.7(16) . . ?
Cl1 In1A Cl1 89.75(8) . 2 ?
Cl1 In1A Cl2 178.99(8) 2 2 ?
Cl1 In1A Cl2 89.74(3) . 2 ?
Cl1 In1A Cl2 89.74(3) 2 . ?
Cl1 In1A Cl2 178.99(8) . . ?
Cl1 In1A Cl3 89.25(6) 2 . ?
Cl1 In1A Cl3 91.52(6) . . ?
Cl1 In1A Cl3 91.52(6) 2 2 ?
Cl1 In1A Cl3 89.25(6) . 2 ?
Cl2 In1A Cl2 90.78(9) . 2 ?
Cl3 In1A Cl2 89.89(6) . 2 ?
Cl3 In1A Cl2 89.89(6) 2 . ?
Cl3 In1A Cl2 89.35(6) 2 2 ?
Cl3 In1A Cl2 89.35(6) . . ?
Cl3 In1A Cl3 178.92(11) . 2 ?

_olex2_submission_original_sample_id 1719
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.93(3)
2 0.07(3)

