# Supplementary Information (SI) for CrystEngComm.
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2376193'
loop_
_audit_author_name
_audit_author_address
'Qi Wang'
;Qufu Normal University
China
;
_audit_update_record             
;
2024-08-07 deposited with the CCDC.	2024-10-18 downloaded from the CCDC.
;
_audit_creation_date             2024-08-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 In, Cl, 2(C5 H14 N2), 0.5(H4 O2)'
_chemical_formula_sum            'C10 H30 Cl7 In N4 O'
_chemical_formula_weight         585.35
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   28.989(9)
_cell_length_b                   9.949(3)
_cell_length_c                   7.723(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2227.4(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.907
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            26057
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.880
_diffrn_reflns_theta_min         1.405
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2502
_reflns_number_total             2964
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2964
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+1.4327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0620
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: In1(0.5) Cl1(0.5) Cl2(0.5) Cl5(0.5) O1(0.5) H11(0.5) H12(0.5)
 N1(0.5) H1(0.5) H2(0.5) N2(0.5) H7(0.5) C3(0.5) H8(0.5) H9(0.5) H10(0.5)
 N3(0.5) H16(0.5) N4(0.5) H21(0.5) H22(0.5) C4(0.5) H13(0.5) H14(0.5) H15(0.5)
 Fixed U12: In1(0) Cl1(0) Cl2(0) Cl5(0) O1(0) N1(0) N2(0) C3(0) N3(0) N4(0)
 C4(0)
 Fixed U23: In1(0) Cl1(0) Cl2(0) Cl5(0) O1(0) N1(0) N2(0) C3(0) N3(0) N4(0)
 C4(0)
 Fixed Uiso: H11(0.108) H12(0.108) H1(0.038) H2(0.038) H7(0.03) H3(0.038)
 H4(0.038) H5(0.035) H6(0.035) H8(0.053) H9(0.053) H10(0.053) H16(0.048)
 H21(0.044) H22(0.044) H13(0.09) H14(0.09) H15(0.09) H17(0.049) H18(0.049)
 H19(0.046) H20(0.046)
 Fixed X: H11(0.638992) H12(0.64354) H1(0.808322) H2(0.805986) H7(0.680128)
 H3(0.779798) H4(0.741) H5(0.748974) H6(0.71026) H8(0.688711) H9(0.655848)
 H10(0.646881) H16(0.543407) H21(0.416796) H22(0.417436) H13(0.540567)
 H14(0.573683) H15(0.579441) H17(0.47748) H18(0.515286) H19(0.444453)
 H20(0.482329)
 Fixed Y: In1(0.75) Cl1(0.75) Cl2(0.75) Cl5(0.75) O1(0.75) H11(0.813613)
 H12(0.69659) N1(0.75) H1(0.75) H2(0.749999) N2(0.75) H7(0.749998) H3(0.547335)
 H4(0.621925) H5(0.623235) H6(0.547548) C3(0.75) H8(0.731478) H9(0.836396)
 H10(0.682126) N3(0.75) H16(0.750001) N4(0.75) H21(0.749998) H22(0.749999)
 C4(0.75) H13(0.737517) H14(0.834282) H15(0.678201) H17(0.623808) H18(0.547936)
 H19(0.547574) H20(0.622184)
 Fixed Z: H11(0.70509) H12(0.61975) H1(0.921648) H2(0.735394) H7(0.900514)
 H3(0.838389) H4(0.733848) H5(1.098972) H6(0.995669) H8(1.260819) H9(1.172956)
 H10(1.148979) H16(0.674664) H21(0.71594) H22(0.529505) H13(1.037032)
 H14(0.935971) H15(0.9184) H17(0.885351) H18(0.777421) H19(0.628924)
 H20(0.519725)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.86353(2) 0.750000 0.35299(3) 0.02654(7) Uani 1 2 d S T P . .
Cl1 Cl 0.77746(3) 0.750000 0.41374(10) 0.03551(19) Uani 1 2 d S T P . .
Cl2 Cl 0.94819(3) 0.750000 0.29776(11) 0.0420(2) Uani 1 2 d S T P . .
Cl3 Cl 0.87285(2) 0.92121(6) 0.58916(8) 0.04000(15) Uani 1 1 d . . . . .
Cl4 Cl 0.85206(2) 0.57687(7) 0.11934(8) 0.04411(16) Uani 1 1 d . . . . .
Cl5 Cl 0.57170(3) 0.750000 0.43201(12) 0.0483(2) Uani 1 2 d S T P . .
O1 O 0.65795(12) 0.750000 0.6865(5) 0.0721(10) Uani 1 2 d GS T P . .
H11 H 0.638992 0.813613 0.705090 0.108 Uiso 0.5 1 d G U P . .
H12 H 0.643540 0.696590 0.619750 0.108 Uiso 0.5 1 d G U P . .
N1 N 0.78913(9) 0.750000 0.8317(3) 0.0313(6) Uani 1 2 d S T P . .
H1 H 0.808322 0.750000 0.921648 0.038 Uiso 1 2 calc R U P . .
H2 H 0.805986 0.749999 0.735394 0.038 Uiso 1 2 calc R U P . .
N2 N 0.70015(8) 0.750000 1.0027(3) 0.0251(5) Uani 1 2 d S T P . .
H7 H 0.680128 0.749998 0.900514 0.030 Uiso 1 2 calc R U P . .
C1 C 0.76010(8) 0.6261(2) 0.8368(3) 0.0316(5) Uani 1 1 d . . . . .
H3 H 0.779798 0.547335 0.838389 0.038 Uiso 1 1 calc R U . . .
H4 H 0.741000 0.621925 0.733848 0.038 Uiso 1 1 calc R U . . .
C2 C 0.72976(8) 0.6268(2) 0.9962(3) 0.0288(5) Uani 1 1 d . . . . .
H5 H 0.748974 0.623235 1.098972 0.035 Uiso 1 1 calc R U . . .
H6 H 0.710260 0.547548 0.995669 0.035 Uiso 1 1 calc R U . . .
C3 C 0.67022(12) 0.750000 1.1605(4) 0.0355(8) Uani 1 2 d S T P . .
H8 H 0.688711 0.731478 1.260819 0.053 Uiso 0.5 1 calc R U P A -1
H9 H 0.655848 0.836396 1.172956 0.053 Uiso 0.5 1 calc R U P A -1
H10 H 0.646881 0.682126 1.148979 0.053 Uiso 0.5 1 calc R U P A -1
N3 N 0.52498(10) 0.750000 0.7810(4) 0.0401(7) Uani 1 2 d S TU P . .
H16 H 0.543407 0.750001 0.674664 0.048 Uiso 1 2 calc R U P . .
N4 N 0.43516(10) 0.750000 0.6236(4) 0.0369(6) Uani 1 2 d S TU P . .
H21 H 0.416796 0.749998 0.715940 0.044 Uiso 1 2 calc R U P . .
H22 H 0.417436 0.749999 0.529505 0.044 Uiso 1 2 calc R U P . .
C4 C 0.55760(15) 0.750000 0.9317(6) 0.0602(11) Uani 1 2 d S TU P . .
H13 H 0.540567 0.737517 1.037032 0.090 Uiso 0.5 1 calc R U P B -1
H14 H 0.573683 0.834282 0.935971 0.090 Uiso 0.5 1 calc R U P B -1
H15 H 0.579441 0.678201 0.918400 0.090 Uiso 0.5 1 calc R U P B -1
C5 C 0.49573(9) 0.6270(3) 0.7802(3) 0.0405(6) Uani 1 1 d . . . . .
H17 H 0.477480 0.623808 0.885351 0.049 Uiso 1 1 calc R U . . .
H18 H 0.515286 0.547936 0.777421 0.049 Uiso 1 1 calc R U . . .
C6 C 0.46414(9) 0.6264(3) 0.6250(3) 0.0384(5) Uani 1 1 d . U . . .
H19 H 0.444453 0.547574 0.628924 0.046 Uiso 1 1 calc R U . . .
H20 H 0.482329 0.622184 0.519725 0.046 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 2.5386(11) . ?
In1 Cl2 2.4910(11) . ?
In1 Cl3 2.5102(9) 7_575 ?
In1 Cl3 2.5102(9) . ?
In1 Cl4 2.5166(9) 7_575 ?
In1 Cl4 2.5166(9) . ?
O1 H11 0.85(9) 7_575 ?
O1 H11 0.8503 . ?
O1 H12 0.85(8) 7_575 ?
O1 H12 0.8502 . ?
N1 H1 0.8900 . ?
N1 H2 0.8900 . ?
N1 C1 1.493(3) . ?
N1 C1 1.493(3) 7_575 ?
N2 H7 0.9800 . ?
N2 C2 1.497(2) 7_575 ?
N2 C2 1.497(2) . ?
N2 C3 1.496(4) . ?
C1 H3 0.9700 . ?
C1 H4 0.9700 . ?
C2 C1 1.513(3) . ?
C2 H5 0.9700 . ?
C2 H6 0.9700 . ?
C3 H8 0.9600 . ?
C3 H9 0.9600 . ?
C3 H10 0.9600 . ?
N3 H16 0.9800 . ?
N3 C4 1.499(5) . ?
N3 C5 1.489(3) 7_575 ?
N3 C5 1.489(3) . ?
N4 H21 0.8900 . ?
N4 H22 0.8900 . ?
N4 C6 1.490(3) . ?
N4 C6 1.489(3) 7_575 ?
C4 H13 0.9600 . ?
C4 H14 0.9600 . ?
C4 H15 0.9600 . ?
C5 H17 0.9700 . ?
C5 H18 0.9700 . ?
C6 C5 1.508(3) . ?
C6 H19 0.9700 . ?
C6 H20 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 In1 Cl1 179.21(3) . . ?
Cl2 In1 Cl3 91.05(2) . 7_575 ?
Cl2 In1 Cl3 91.05(2) . . ?
Cl2 In1 Cl4 90.42(2) . 7_575 ?
Cl2 In1 Cl4 90.42(2) . . ?
Cl3 In1 Cl1 88.37(2) 7_575 . ?
Cl3 In1 Cl1 88.37(2) . . ?
Cl3 In1 Cl3 85.47(4) 7_575 . ?
Cl3 In1 Cl4 178.46(2) 7_575 7_575 ?
Cl3 In1 Cl4 178.46(2) . . ?
Cl3 In1 Cl4 94.06(4) . 7_575 ?
Cl3 In1 Cl4 94.06(4) 7_575 . ?
Cl4 In1 Cl1 90.16(2) . . ?
Cl4 In1 Cl1 90.15(2) 7_575 . ?
Cl4 In1 Cl4 86.38(4) 7_575 . ?
H11 O1 H11 96.2 . 7_575 ?
H11 O1 H12 47.1 . 7_575 ?
H12 O1 H11 104.5 . . ?
H12 O1 H11 47.1 . 7_575 ?
H12 O1 H11 104.5 7_575 7_575 ?
H12 O1 H12 77.4 . 7_575 ?
H1 N1 H2 108.0 . . ?
C1 N1 H1 109.4 7_575 . ?
C1 N1 H1 109.4 . . ?
C1 N1 H2 109.4 . . ?
C1 N1 H2 109.4 7_575 . ?
C1 N1 C1 111.3(2) 7_575 . ?
C2 N2 H7 108.2 7_575 . ?
C2 N2 H7 108.2 . . ?
C2 N2 C2 109.9(2) . 7_575 ?
C3 N2 H7 108.2 . . ?
C3 N2 C2 111.09(16) . . ?
C3 N2 C2 111.09(16) . 7_575 ?
N1 C1 H3 109.6 . . ?
N1 C1 H4 109.6 . . ?
N1 C1 C2 110.23(18) . . ?
H3 C1 H4 108.1 . . ?
C2 C1 H3 109.6 . . ?
C2 C1 H4 109.6 . . ?
N2 C2 C1 111.34(19) . . ?
N2 C2 H5 109.4 . . ?
N2 C2 H6 109.4 . . ?
C1 C2 H5 109.4 . . ?
C1 C2 H6 109.4 . . ?
H6 C2 H5 108.0 . . ?
N2 C3 H8 109.5 . . ?
N2 C3 H9 109.5 . . ?
N2 C3 H10 109.5 . . ?
H9 C3 H8 109.5 . . ?
H10 C3 H8 109.5 . . ?
H10 C3 H9 109.5 . . ?
C4 N3 H16 107.9 . . ?
C5 N3 H16 107.9 7_575 . ?
C5 N3 H16 107.9 . . ?
C5 N3 C4 111.28(18) . . ?
C5 N3 C4 111.28(18) 7_575 . ?
C5 N3 C5 110.6(3) . 7_575 ?
H22 N4 H21 108.0 . . ?
C6 N4 H21 109.4 . . ?
C6 N4 H21 109.4 7_575 . ?
C6 N4 H22 109.4 . . ?
C6 N4 H22 109.4 7_575 . ?
C6 N4 C6 111.3(3) 7_575 . ?
N3 C4 H13 109.5 . . ?
N3 C4 H14 109.5 . . ?
N3 C4 H15 109.5 . . ?
H13 C4 H14 109.5 . . ?
H13 C4 H15 109.5 . . ?
H14 C4 H15 109.5 . . ?
N3 C5 H17 109.5 . . ?
N3 C5 H18 109.5 . . ?
N3 C5 C6 110.7(2) . . ?
H17 C5 H18 108.1 . . ?
C6 C5 H17 109.5 . . ?
C6 C5 H18 109.5 . . ?
N4 C6 C5 110.2(2) . . ?
N4 C6 H19 109.6 . . ?
N4 C6 H20 109.6 . . ?
C5 C6 H19 109.6 . . ?
C5 C6 H20 109.6 . . ?
H20 C6 H19 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C2 C1 N1 56.9(2) . . . . ?
C1 N1 C1 C2 -56.8(3) 7_575 . . . ?
C2 N2 C2 C1 -56.7(3) 7_575 . . . ?
C3 N2 C2 C1 179.9(2) . . . . ?
N4 C6 C5 N3 -56.9(3) . . . . ?
C4 N3 C5 C6 -178.3(3) . . . . ?
C5 N3 C5 C6 57.6(3) 7_575 . . . ?
C6 N4 C6 C5 56.9(3) 7_575 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
