# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_LK221107-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2243632'
loop_
_audit_author_name
_audit_author_address
'LingKun Wu'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2023-02-21 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;
_audit_creation_date             2022-11-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         '2(Cl3 In0.5), C4 H16 N3'
_chemical_formula_sum            'C4 H16 Cl6 In N3'
_chemical_formula_weight         433.725
_chemical_oxdiff_formula         'C H N In Cl'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
In -0.70596 1.29261 19.16240 18.55960 4.29480 2.03960 0.54760 6.37760 25.84990
92.80290 4.93910 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-C 2yc (x+z,y,-x)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y,-z
3 -x,-y,-z
4 x-1/2,-y,z
5 x+1/2,y+1/2,z+1/2
6 -x+1,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z+1/2
8 x,-y+1/2,z+1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   13.2661(4)
_cell_length_b                   7.5660(2)
_cell_length_c                   28.4784(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.496(3)
_cell_angle_gamma                90
_cell_volume                     2858.31(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9219
_cell_measurement_temperature    301.46(10)
_cell_measurement_theta_max      31.0020
_cell_measurement_theta_min      2.7770
_exptl_absorpt_coefficient_mu    2.747
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_description       block
_exptl_crystal_F_000             1697.930
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.9985
_diffrn_reflns_Laue_measured_fraction_max 0.7889
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            11993
_diffrn_reflns_point_group_measured_fraction_full 0.9985
_diffrn_reflns_point_group_measured_fraction_max 0.7889
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         30.89
_diffrn_reflns_theta_min         2.79
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.46(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.7889
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00  -1.00   0.50    0.50    --   -5.71 -25.00 -57.00  152
  2  ω    -13.00  23.00   0.50    0.50    --   -5.71 -99.00-120.00   72
  3  ω    -18.00  36.00   0.50    0.50    --    4.86 -99.00 -30.00  108
  4  ω    -18.00  69.00   0.50    0.50    --   -5.71  25.00 106.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0428733000
_diffrn_orient_matrix_UB_12      -0.0279825000
_diffrn_orient_matrix_UB_13      -0.0127207000
_diffrn_orient_matrix_UB_21      -0.0305937000
_diffrn_orient_matrix_UB_22      -0.0127291000
_diffrn_orient_matrix_UB_23      -0.0202592000
_diffrn_orient_matrix_UB_31      0.0091573000
_diffrn_orient_matrix_UB_32      0.0885997000
_diffrn_orient_matrix_UB_33      -0.0069232000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              35
_reflns_limit_l_min              -35
_reflns_number_gt                3298
_reflns_number_total             3553
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.9500
_refine_diff_density_min         -1.7842
_refine_diff_density_rms         0.2777
_refine_ls_d_res_high            0.6923
_refine_ls_d_res_low             7.3123
_refine_ls_goodness_of_fit_ref   1.0036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    23
_refine_ls_number_parameters     131
_refine_ls_number_reflns         3553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0649
_refine_ls_restrained_S_all      1.0036
_refine_ls_shift/su_max          -0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²+156.5228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1462
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups, All N(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N2(H2a,H2b), C3(H3d,H3e), C2(H2c,H2d), C4(H4a,H4b), C1(H1d,H1e)
2.b Idealised Me refined as rotating group:
 N1(H1a,H1b,H1c), N3(H3a,H3b,H3c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
In1 In 0.75 0.72251(10) 0.5 0.02741(19) Uani 1.000000 2 S T P
In2 In 0.75 1.25 0.25 0.02962(19) Uani 1.000000 2 S T P
Cl1 Cl 0.79060(17) 0.4803(3) 0.44258(8) 0.0391(5) Uani 1.000000 1 . . .
Cl5 Cl 0.92596(16) 1.2888(3) 0.21668(8) 0.0402(5) Uani 1.000000 1 . . .
Cl4 Cl 0.78328(17) 1.4945(3) 0.30838(8) 0.0413(5) Uani 1.000000 1 . . .
Cl2 Cl 0.57214(16) 0.7212(4) 0.46608(8) 0.0432(5) Uani 1.000000 1 . . .
Cl3 Cl 0.69399(19) 0.9531(3) 0.55615(9) 0.0460(6) Uani 1.000000 1 . . .
Cl6 Cl 0.6854(2) 1.4747(4) 0.19436(9) 0.0507(6) Uani 1.000000 1 . . .
N2 N 0.5788(5) 0.4767(10) 0.3743(2) 0.0312(14) Uani 1.000000 1 . . .
H2a H 0.6190(5) 0.4300(10) 0.3523(2) 0.0374(17) Uiso 1.000000 1 R . .
H2b H 0.6183(5) 0.5227(10) 0.3971(2) 0.0374(17) Uiso 1.000000 1 R . .
N1 N 0.6116(6) 0.2144(11) 0.4634(2) 0.0395(17) Uani 1.000000 1 . . .
H1a H 0.656(4) 0.302(6) 0.4630(4) 0.047(2) Uiso 1.000000 1 GR . .
H1b H 0.5605(9) 0.243(8) 0.4819(6) 0.047(2) Uiso 1.000000 1 GR . .
H1c H 0.641(4) 0.117(3) 0.4742(9) 0.047(2) Uiso 1.000000 1 GR . .
N3 N 0.6126(6) 0.7668(12) 0.2885(3) 0.0460(19) Uani 1.000000 1 . . .
H3a H 0.5619(12) 0.784(9) 0.2684(3) 0.055(2) Uiso 1.000000 1 GR . .
H3b H 0.660(4) 0.848(6) 0.2839(8) 0.055(2) Uiso 1.000000 1 GR . .
H3c H 0.639(5) 0.660(3) 0.2839(8) 0.055(2) Uiso 1.000000 1 GR . .
C3 C 0.5157(7) 0.6205(13) 0.3529(3) 0.040(2) Uani 1.000000 1 . . .
H3d H 0.4800(7) 0.5728(13) 0.3258(3) 0.048(2) Uiso 1.000000 1 R . .
H3e H 0.4658(7) 0.6576(13) 0.3755(3) 0.048(2) Uiso 1.000000 1 R . .
C2 C 0.5140(7) 0.3336(12) 0.3947(3) 0.0383(19) Uani 1.000000 1 . . .
H2c H 0.4731(7) 0.3840(12) 0.4195(3) 0.046(2) Uiso 1.000000 1 R . .
H2d H 0.4687(7) 0.2899(12) 0.3705(3) 0.046(2) Uiso 1.000000 1 R . .
C4 C 0.5747(8) 0.7803(13) 0.3375(3) 0.044(2) Uani 1.000000 1 . . .
H4a H 0.6315(8) 0.7966(13) 0.3587(3) 0.053(3) Uiso 1.000000 1 R . .
H4b H 0.5320(8) 0.8840(13) 0.3399(3) 0.053(3) Uiso 1.000000 1 R . .
C1 C 0.5729(7) 0.1817(13) 0.4145(3) 0.041(2) Uani 1.000000 1 . . .
H1d H 0.6296(7) 0.1577(13) 0.3941(3) 0.049(2) Uiso 1.000000 1 R . .
H1e H 0.5304(7) 0.0774(13) 0.4146(3) 0.049(2) Uiso 1.000000 1 R . .


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 2.517(2) . ?
In1 Cl1 2.517(2) 2_656 ?
In1 Cl2 2.542(2) 2_656 ?
In1 Cl2 2.542(2) . ?
In1 Cl3 2.485(2) . ?
In1 Cl3 2.485(2) 2_656 ?
In2 Cl5 2.544(2) 7_675 ?
In2 Cl5 2.544(2) . ?
In2 Cl4 2.524(2) 7_675 ?
In2 Cl4 2.524(2) . ?
In2 Cl6 2.472(2) . ?
In2 Cl6 2.472(2) 7_675 ?
N2 H2a 0.9000 . ?
N2 H2b 0.9000 . ?
N2 C3 1.500(11) . ?
N2 C2 1.502(11) . ?
N1 H1a 0.8900 . ?
N1 H1b 0.8900 . ?
N1 H1c 0.8900 . ?
N1 C1 1.501(11) . ?
N3 H3a 0.8900 . ?
N3 H3b 0.8900 . ?
N3 H3c 0.8900 . ?
N3 C4 1.492(12) . ?
C3 H3d 0.9700 . ?
C3 H3e 0.9700 . ?
C3 C4 1.506(13) . ?
C2 H2c 0.9700 . ?
C2 H2d 0.9700 . ?
C2 C1 1.497(13) . ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?
C1 H1d 0.9700 . ?
C1 H1e 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
Cl1 In1 Cl1 86.58(11) 2_656 . ?
Cl2 In1 Cl1 92.34(8) 2_656 . ?
Cl2 In1 Cl1 87.33(8) . . ?
Cl2 In1 Cl1 92.34(8) . 2_656 ?
Cl2 In1 Cl1 87.33(8) 2_656 2_656 ?
Cl2 In1 Cl2 179.55(13) 2_656 . ?
Cl3 In1 Cl1 91.50(8) . 2_656 ?
Cl3 In1 Cl1 174.90(8) 2_656 2_656 ?
Cl3 In1 Cl1 174.90(8) . . ?
Cl3 In1 Cl1 91.50(8) 2_656 . ?
Cl3 In1 Cl2 92.29(9) 2_656 . ?
Cl3 In1 Cl2 88.02(8) . . ?
Cl3 In1 Cl2 88.02(8) 2_656 2_656 ?
Cl3 In1 Cl2 92.29(9) . 2_656 ?
Cl3 In1 Cl3 90.80(12) . 2_656 ?
Cl5 In2 Cl5 180.0 7_675 . ?
Cl4 In2 Cl5 90.31(7) . . ?
Cl4 In2 Cl5 89.69(7) . 7_675 ?
Cl4 In2 Cl5 90.31(7) 7_675 7_675 ?
Cl4 In2 Cl5 89.69(7) 7_675 . ?
Cl4 In2 Cl4 180.0 7_675 . ?
Cl6 In2 Cl5 90.24(8) . 7_675 ?
Cl6 In2 Cl5 89.76(8) 7_675 7_675 ?
Cl6 In2 Cl5 89.76(8) . . ?
Cl6 In2 Cl5 90.24(8) 7_675 . ?
Cl6 In2 Cl4 88.62(8) 7_675 7_675 ?
Cl6 In2 Cl4 88.62(8) . . ?
Cl6 In2 Cl4 91.38(8) . 7_675 ?
Cl6 In2 Cl4 91.38(8) 7_675 . ?
Cl6 In2 Cl6 180.0 . 7_675 ?
H2b N2 H2a 108.0 . . ?
C3 N2 H2a 109.4(4) . . ?
C3 N2 H2b 109.4(5) . . ?
C2 N2 H2a 109.4(5) . . ?
C2 N2 H2b 109.4(4) . . ?
C2 N2 C3 111.2(6) . . ?
H1b N1 H1a 109.5 . . ?
H1c N1 H1a 109.5 . . ?
H1c N1 H1b 109.5 . . ?
C1 N1 H1a 109.5 . . ?
C1 N1 H1b 109.5 . . ?
C1 N1 H1c 109.5 . . ?
H3b N3 H3a 109.5 . . ?
H3c N3 H3a 109.5 . . ?
H3c N3 H3b 109.5 . . ?
C4 N3 H3a 109.5 . . ?
C4 N3 H3b 109.5 . . ?
C4 N3 H3c 109.5 . . ?
H3d C3 N2 108.7(5) . . ?
H3e C3 N2 108.7(4) . . ?
H3e C3 H3d 107.6 . . ?
C4 C3 N2 114.3(7) . . ?
C4 C3 H3d 108.7(5) . . ?
C4 C3 H3e 108.7(5) . . ?
H2c C2 N2 108.9(5) . . ?
H2d C2 N2 108.9(4) . . ?
H2d C2 H2c 107.7 . . ?
C1 C2 N2 113.6(7) . . ?
C1 C2 H2c 108.9(5) . . ?
C1 C2 H2d 108.9(5) . . ?
C3 C4 N3 113.3(8) . . ?
H4a C4 N3 108.9(5) . . ?
H4a C4 C3 108.9(5) . . ?
H4b C4 N3 108.9(5) . . ?
H4b C4 C3 108.9(5) . . ?
H4b C4 H4a 107.732428979(14) . . ?
C2 C1 N1 113.3(8) . . ?
H1d C1 N1 108.9(5) . . ?
H1d C1 C2 108.9(5) . . ?
H1e C1 N1 108.9(5) . . ?
H1e C1 C2 108.9(5) . . ?
H1e C1 H1d 107.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2a Cl5 0.9000 2.633(8) 3.279(8) 129.45(15) 7_665
N2 H2b Cl2 0.9000 2.552(8) 3.203(8) 129.78(16) .
N1 H1a Cl1 0.8900 2.313(17) 3.172(8) 162(4) .
N1 H1b Cl2 0.8900 2.326(12) 3.210(8) 172(6) 3_666
N3 H3a Cl5 0.8900 2.38(3) 3.225(9) 158(6) 4_575
N3 H3c Cl4 0.8900 2.39(5) 3.109(9) 138(6) 1_545

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 C3 C4 N3 88.4(8) . . . . ?
N2 C2 C1 N1 82.5(8) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.198
_oxdiff_exptl_absorpt_empirical_full_min 0.609
####################################################################### 
# 
# 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_lk221118-2_rt_auto
_database_code_depnum_ccdc_archive 'CCDC 2243633'
loop_
_audit_author_name
_audit_author_address
'LingKun Wu'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2023-02-21 deposited with the CCDC.	2023-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H16 Cl6 In N3'
_chemical_formula_weight         433.72

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   13.2587(4)
_cell_length_b                   7.5658(2)
_cell_length_c                   28.4560(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.603(3)
_cell_angle_gamma                90
_cell_volume                     2854.34(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    944
_cell_measurement_theta_min      3.3770
_cell_measurement_theta_max      29.1630

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    2.750
_shelx_estimated_absorpt_T_min   0.464
_shelx_estimated_absorpt_T_max   0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.11380
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  HyPix
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12162
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.786
_diffrn_reflns_theta_max         30.931
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.784
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.784
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.784
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3546
_reflns_number_gt                3119
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+30.3873P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3546
_refine_ls_number_parameters     131
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.750000 0.72247(5) 0.500000 0.02890(11) Uani 1 2 d S T P . .
Cl1 Cl 0.79062(9) 0.47896(15) 0.44244(4) 0.0389(3) Uani 1 1 d . . . . .
Cl2 Cl 0.57177(9) 0.72135(18) 0.46586(4) 0.0435(3) Uani 1 1 d . . . . .
Cl3 Cl 0.69402(10) 0.95243(17) 0.55604(5) 0.0463(3) Uani 1 1 d . . . . .
In2 In 0.750000 0.250000 0.250000 0.03060(12) Uani 1 2 d S . P . .
Cl4 Cl 0.81482(11) 0.02578(18) 0.30575(5) 0.0509(3) Uani 1 1 d . . . . .
Cl5 Cl 0.57394(9) 0.21041(17) 0.28328(4) 0.0405(3) Uani 1 1 d . . . . .
Cl6 Cl 0.71662(9) 0.00534(17) 0.19158(4) 0.0417(3) Uani 1 1 d . . . . .
N1 N 0.6108(3) 0.2143(5) 0.46337(14) 0.0413(9) Uani 1 1 d . . . . .
H1A H 0.656623 0.300235 0.462906 0.062 Uiso 1 1 calc R U . . .
H1B H 0.638678 0.116267 0.474909 0.062 Uiso 1 1 calc R U . . .
H1C H 0.559540 0.246654 0.481395 0.062 Uiso 1 1 calc R U . . .
N2 N 0.5787(3) 0.4763(5) 0.37431(12) 0.0307(7) Uani 1 1 d . . . . .
H2A H 0.617326 0.522053 0.397000 0.037 Uiso 1 1 calc R U . . .
H2B H 0.618955 0.430455 0.352640 0.037 Uiso 1 1 calc R U . . .
N3 N 0.6124(3) 0.7677(6) 0.28873(15) 0.0425(10) Uani 1 1 d . . . . .
H3A H 0.560459 0.762477 0.268683 0.051 Uiso 1 1 calc R U . . .
H3B H 0.649878 0.670833 0.285831 0.051 Uiso 1 1 calc R U . . .
H3C H 0.649584 0.862502 0.282426 0.051 Uiso 1 1 calc R U . . .
C1 C 0.5733(4) 0.1805(6) 0.41471(17) 0.0411(11) Uani 1 1 d . . . . .
H1D H 0.530861 0.076005 0.414842 0.049 Uiso 1 1 calc R U . . .
H1E H 0.630319 0.156443 0.394641 0.049 Uiso 1 1 calc R U . . .
C2 C 0.5139(4) 0.3330(6) 0.39438(17) 0.0366(10) Uani 1 1 d . . . . .
H2C H 0.469277 0.288718 0.369838 0.044 Uiso 1 1 calc R U . . .
H2D H 0.472207 0.383231 0.418815 0.044 Uiso 1 1 calc R U . . .
C3 C 0.5157(4) 0.6188(7) 0.35270(17) 0.0391(10) Uani 1 1 d . . . . .
H3D H 0.465364 0.655365 0.375205 0.047 Uiso 1 1 calc R U . . .
H3E H 0.480310 0.570578 0.325581 0.047 Uiso 1 1 calc R U . . .
C4 C 0.5743(4) 0.7798(6) 0.33740(18) 0.0423(11) Uani 1 1 d . . . . .
H4A H 0.531282 0.882966 0.339841 0.051 Uiso 1 1 calc R U . . .
H4B H 0.631117 0.796457 0.358711 0.051 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 Cl3 2.4790(12) 2_656 ?
In1 Cl3 2.4791(12) . ?
In1 Cl1 2.5269(11) 2_656 ?
In1 Cl1 2.5269(11) . ?
In1 Cl2 2.5455(12) . ?
In1 Cl2 2.5455(12) 2_656 ?
In2 Cl4 2.4706(12) 7_655 ?
In2 Cl4 2.4707(12) . ?
In2 Cl6 2.5240(11) 7_655 ?
In2 Cl6 2.5240(11) . ?
In2 Cl5 2.5460(11) . ?
In2 Cl5 2.5461(12) 7_655 ?
N1 C1 1.489(6) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N2 C3 1.493(6) . ?
N2 C2 1.500(6) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N3 C4 1.482(6) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
C1 C2 1.509(7) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 C4 1.512(7) . ?
C3 H3D 0.9700 . ?
C3 H3E 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 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
Cl3 In1 Cl3 90.85(6) 2_656 . ?
Cl3 In1 Cl1 174.81(4) 2_656 2_656 ?
Cl3 In1 Cl1 91.58(4) . 2_656 ?
Cl3 In1 Cl1 91.57(4) 2_656 . ?
Cl3 In1 Cl1 174.81(4) . . ?
Cl1 In1 Cl1 86.38(6) 2_656 . ?
Cl3 In1 Cl2 92.29(5) 2_656 . ?
Cl3 In1 Cl2 87.98(4) . . ?
Cl1 In1 Cl2 92.38(4) 2_656 . ?
Cl1 In1 Cl2 87.34(4) . . ?
Cl3 In1 Cl2 87.98(4) 2_656 2_656 ?
Cl3 In1 Cl2 92.29(5) . 2_656 ?
Cl1 In1 Cl2 87.34(4) 2_656 2_656 ?
Cl1 In1 Cl2 92.38(4) . 2_656 ?
Cl2 In1 Cl2 179.62(7) . 2_656 ?
Cl4 In2 Cl4 180.0 7_655 . ?
Cl4 In2 Cl6 88.67(5) 7_655 7_655 ?
Cl4 In2 Cl6 91.33(5) . 7_655 ?
Cl4 In2 Cl6 91.33(5) 7_655 . ?
Cl4 In2 Cl6 88.67(5) . . ?
Cl6 In2 Cl6 180.00(5) 7_655 . ?
Cl4 In2 Cl5 90.32(4) 7_655 . ?
Cl4 In2 Cl5 89.68(4) . . ?
Cl6 In2 Cl5 89.79(4) 7_655 . ?
Cl6 In2 Cl5 90.21(4) . . ?
Cl4 In2 Cl5 89.68(4) 7_655 7_655 ?
Cl4 In2 Cl5 90.32(4) . 7_655 ?
Cl6 In2 Cl5 90.21(4) 7_655 7_655 ?
Cl6 In2 Cl5 89.79(4) . 7_655 ?
Cl5 In2 Cl5 180.0 . 7_655 ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C3 N2 C2 111.0(4) . . ?
C3 N2 H2A 109.4 . . ?
C2 N2 H2A 109.4 . . ?
C3 N2 H2B 109.4 . . ?
C2 N2 H2B 109.4 . . ?
H2A N2 H2B 108.0 . . ?
C4 N3 H3A 109.5 . . ?
C4 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
C4 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
N1 C1 C2 113.2(4) . . ?
N1 C1 H1D 108.9 . . ?
C2 C1 H1D 108.9 . . ?
N1 C1 H1E 108.9 . . ?
C2 C1 H1E 108.9 . . ?
H1D C1 H1E 107.8 . . ?
N2 C2 C1 113.6(4) . . ?
N2 C2 H2C 108.9 . . ?
C1 C2 H2C 108.9 . . ?
N2 C2 H2D 108.9 . . ?
C1 C2 H2D 108.9 . . ?
H2C C2 H2D 107.7 . . ?
N2 C3 C4 114.4(4) . . ?
N2 C3 H3D 108.7 . . ?
C4 C3 H3D 108.7 . . ?
N2 C3 H3E 108.7 . . ?
C4 C3 H3E 108.7 . . ?
H3D C3 H3E 107.6 . . ?
N3 C4 C3 113.6(4) . . ?
N3 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
N3 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?

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
C3 N2 C2 C1 177.2(4) . . . . ?
N1 C1 C2 N2 82.2(5) . . . . ?
C2 N2 C3 C4 172.3(4) . . . . ?
N2 C3 C4 N3 88.7(5) . . . . ?

_refine_diff_density_max         0.685
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.114

