# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 2100702'
loop_
_audit_author_name
_audit_author_address
'Jiance Jin'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian
China
;
_audit_update_record             
;
2021-07-31 deposited with the CCDC.	2021-10-18 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            'C25 H33 Cl8 In2 N7 O'
_chemical_formula_weight         960.82

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.0310(8)
_cell_length_b                   15.1706(7)
_cell_length_c                   14.2343(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.138(4)
_cell_angle_gamma                90
_cell_volume                     3672.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    7733
_cell_measurement_theta_min      3.1260
_cell_measurement_theta_max      29.5330

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_F_000             1896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.869
_shelx_estimated_absorpt_T_min   0.522
_shelx_estimated_absorpt_T_max   0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52329
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20828
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.259
_diffrn_reflns_theta_max         29.862
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4744
_reflns_number_gt                3468
_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    ?
_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)+(0.0321P)²+3.7945P] 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         4744
_refine_ls_number_parameters     220
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0791
_refine_ls_wR_factor_gt          0.0671
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_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 0.25371(2) 0.25007(2) 0.28104(2) 0.03601(8) Uani 1 1 d . . . . .
Cl1 Cl 0.29134(5) 0.37017(5) 0.18080(5) 0.0560(2) Uani 1 1 d . . . . .
Cl2 Cl 0.11680(5) 0.29870(6) 0.28916(5) 0.0581(2) Uani 1 1 d . . . . .
Cl3 Cl 0.39080(5) 0.20229(6) 0.31914(5) 0.0587(2) Uani 1 1 d . . . . .
Cl4 Cl 0.22447(6) 0.12963(5) 0.17340(5) 0.0629(2) Uani 1 1 d . . . . .
N1 N 0.22486(14) 0.16587(13) 0.41511(13) 0.0367(5) Uani 1 1 d . . . . .
N2 N 0.22348(13) 0.16540(13) 0.58015(13) 0.0343(5) Uani 1 1 d . . . . .
C1 C 0.19836(18) 0.08266(17) 0.41323(18) 0.0442(7) Uani 1 1 d . . . . .
H1 H 0.189586 0.054434 0.355616 0.053 Uiso 1 1 calc R U . . .
C2 C 0.18395(19) 0.03837(17) 0.49413(19) 0.0461(7) Uani 1 1 d . . . . .
H2 H 0.165684 -0.019416 0.492546 0.055 Uiso 1 1 calc R U . . .
C3 C 0.19742(17) 0.08229(17) 0.57780(18) 0.0414(6) Uani 1 1 d . . . . .
H3 H 0.188234 0.053659 0.633922 0.050 Uiso 1 1 calc R U . . .
C4 C 0.23572(14) 0.20357(16) 0.49880(15) 0.0321(5) Uani 1 1 d . . . . .
N3 N 0.60040(18) 0.1410(2) 0.4844(2) 0.0679(8) Uani 1 1 d . . . . .
C5 C 0.6102(2) 0.0937(3) 0.5628(3) 0.0747(11) Uani 1 1 d . . . . .
H5 H 0.617297 0.122319 0.620379 0.090 Uiso 1 1 calc R U . . .
C6 C 0.6101(3) 0.0053(3) 0.5600(3) 0.0829(12) Uani 1 1 d . . . . .
H6 H 0.617496 -0.026660 0.615543 0.099 Uiso 1 1 calc R U . . .
C7 C 0.5995(2) -0.0369(3) 0.4783(4) 0.0807(11) Uani 1 1 d . . . . .
H7 H 0.599587 -0.098128 0.476277 0.097 Uiso 1 1 calc R U . . .
C8 C 0.5887(3) 0.0103(3) 0.3986(3) 0.0877(13) Uani 1 1 d . . . . .
H8 H 0.581152 -0.018497 0.341191 0.105 Uiso 1 1 calc R U . . .
C9 C 0.5887(3) 0.1000(3) 0.4016(3) 0.0815(12) Uani 1 1 d . . . . .
H9 H 0.580646 0.132470 0.346526 0.098 Uiso 1 1 calc R U . . .
C10 C 0.6020(4) 0.2387(3) 0.4901(5) 0.119(2) Uani 1 1 d . . . . .
H10A H 0.645838 0.256644 0.532223 0.143 Uiso 1 1 calc R U . . .
H10B H 0.610821 0.262534 0.428282 0.143 Uiso 1 1 calc R U . . .
C11 C 0.5297(4) 0.2761(3) 0.5234(3) 0.0970(15) Uani 1 1 d . . . . .
H11A H 0.532494 0.339257 0.521374 0.146 Uiso 1 1 calc R U . . .
H11B H 0.523179 0.257280 0.586886 0.146 Uiso 1 1 calc R U . . .
H11C H 0.485719 0.256303 0.483807 0.146 Uiso 1 1 calc R U . . .
O1 O 0.5045(6) 0.4899(5) 0.0788(5) 0.126(3) Uani 0.5 1 d D U P A -1
N4 N 0.4895(10) 0.4923(4) 0.253(2) 0.068(3) Uani 0.5 1 d D U P A -1
C12 C 0.5078(14) 0.4554(14) 0.1641(11) 0.097(5) Uani 0.5 1 d D U P A -1
H12A H 0.524762 0.397119 0.167009 0.116 Uiso 0.5 1 calc R U P A -1
C13 C 0.5050(17) 0.4339(17) 0.3280(16) 0.170(10) Uani 0.5 1 d D U P A -1
H13A H 0.460753 0.432798 0.367027 0.255 Uiso 0.5 1 calc R U P A -1
H13B H 0.550846 0.453205 0.364471 0.255 Uiso 0.5 1 calc R U P A -1
H13C H 0.513812 0.375827 0.303986 0.255 Uiso 0.5 1 calc R U P A -1
C14 C 0.5040(19) 0.5807(6) 0.2407(17) 0.163(6) Uani 0.5 1 d D U P A -1
H14A H 0.516783 0.591416 0.176847 0.244 Uiso 0.5 1 calc R U P A -1
H14B H 0.547328 0.598413 0.282492 0.244 Uiso 0.5 1 calc R U P A -1
H14C H 0.458098 0.613946 0.254473 0.244 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 N2 2.3696(19) 7_556 ?
In1 N1 2.370(2) . ?
In1 Cl4 2.4188(7) . ?
In1 Cl1 2.4220(7) . ?
In1 Cl2 2.4543(8) . ?
In1 Cl3 2.4763(8) . ?
N1 C4 1.325(3) . ?
N1 C1 1.340(3) . ?
N2 C4 1.321(3) . ?
N2 C3 1.337(3) . ?
C1 C2 1.367(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.373(4) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C4 1.490(5) 7_556 ?
N3 C5 1.330(5) . ?
N3 C9 1.337(5) . ?
N3 C10 1.485(5) . ?
C5 C6 1.341(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.332(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.345(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.361(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.459(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
O1 C12 1.321(14) . ?
N4 C14 1.376(10) . ?
N4 C13 1.405(16) . ?
N4 C12 1.429(16) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 In1 N1 69.64(7) 7_556 . ?
N2 In1 Cl4 162.87(5) 7_556 . ?
N1 In1 Cl4 93.35(5) . . ?
N2 In1 Cl1 92.73(5) 7_556 . ?
N1 In1 Cl1 162.35(5) . . ?
Cl4 In1 Cl1 104.30(3) . . ?
N2 In1 Cl2 84.89(6) 7_556 . ?
N1 In1 Cl2 83.38(6) . . ?
Cl4 In1 Cl2 95.38(3) . . ?
Cl1 In1 Cl2 94.84(3) . . ?
N2 In1 Cl3 82.31(6) 7_556 . ?
N1 In1 Cl3 84.28(6) . . ?
Cl4 In1 Cl3 94.39(3) . . ?
Cl1 In1 Cl3 94.16(3) . . ?
Cl2 In1 Cl3 164.67(3) . . ?
C4 N1 C1 117.0(2) . . ?
C4 N1 In1 117.79(16) . . ?
C1 N1 In1 125.17(16) . . ?
C4 N2 C3 117.4(2) . . ?
C4 N2 In1 117.84(15) . 7_556 ?
C3 N2 In1 124.78(16) . 7_556 ?
N1 C1 C2 121.5(2) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C1 C2 C3 117.6(2) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
N2 C3 C2 121.3(2) . . ?
N2 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
N2 C4 N1 125.3(2) . . ?
N2 C4 C4 117.5(2) . 7_556 ?
N1 C4 C4 117.3(2) . 7_556 ?
C5 N3 C9 119.6(3) . . ?
C5 N3 C10 119.5(4) . . ?
C9 N3 C10 121.0(4) . . ?
N3 C5 C6 121.0(4) . . ?
N3 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 120.4(4) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 119.1(4) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C9 120.4(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
N3 C9 C8 119.5(4) . . ?
N3 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 N3 113.1(4) . . ?
C11 C10 H10A 109.0 . . ?
N3 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
N3 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 N4 C13 133(3) . . ?
C14 N4 C12 103(2) . . ?
C13 N4 C12 112.7(11) . . ?
O1 C12 N4 131(2) . . ?
O1 C12 H12A 114.5 . . ?
N4 C12 H12A 114.5 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C2 -0.6(4) . . . . ?
In1 N1 C1 C2 179.3(2) . . . . ?
N1 C1 C2 C3 0.2(5) . . . . ?
C4 N2 C3 C2 0.0(4) . . . . ?
In1 N2 C3 C2 178.5(2) 7_556 . . . ?
C1 C2 C3 N2 0.2(5) . . . . ?
C3 N2 C4 N1 -0.6(4) . . . . ?
In1 N2 C4 N1 -179.2(2) 7_556 . . . ?
C3 N2 C4 C4 179.6(3) . . . 7_556 ?
In1 N2 C4 C4 1.0(4) 7_556 . . 7_556 ?
C1 N1 C4 N2 0.9(4) . . . . ?
In1 N1 C4 N2 -179.0(2) . . . . ?
C1 N1 C4 C4 -179.3(3) . . . 7_556 ?
In1 N1 C4 C4 0.8(4) . . . 7_556 ?
C9 N3 C5 C6 1.3(6) . . . . ?
C10 N3 C5 C6 -179.1(4) . . . . ?
N3 C5 C6 C7 -0.5(7) . . . . ?
C5 C6 C7 C8 -0.2(7) . . . . ?
C6 C7 C8 C9 0.1(7) . . . . ?
C5 N3 C9 C8 -1.4(6) . . . . ?
C10 N3 C9 C8 179.0(4) . . . . ?
C7 C8 C9 N3 0.7(7) . . . . ?
C5 N3 C10 C11 -76.6(6) . . . . ?
C9 N3 C10 C11 103.0(6) . . . . ?
C14 N4 C12 O1 -28(3) . . . . ?
C13 N4 C12 O1 -176.9(15) . . . . ?

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
_geom_hbond_publ_flag
C1 H1 Cl1 0.93 2.86 3.499(3) 126.5 4_545 yes
C1 H1 Cl4 0.93 2.92 3.539(3) 124.9 . yes
C3 H3 Cl1 0.93 2.88 3.506(3) 125.5 7_556 yes
C3 H3 Cl4 0.93 2.90 3.512(3) 124.8 6_556 yes
C5 H5 Cl2 0.93 2.69 3.609(4) 172.2 8_556 yes
C6 H6 Cl3 0.93 2.83 3.589(4) 139.8 5_656 yes
C8 H8 Cl2 0.93 2.94 3.612(4) 130.1 3_545 yes
C9 H9 Cl3 0.93 2.65 3.539(4) 159.2 2_655 yes
C10 H10A Cl4 0.97 2.92 3.814(7) 154.1 8_556 yes
C10 H10B Cl1 0.97 2.85 3.698(6) 146.1 2_655 yes
C11 H11C Cl3 0.96 2.89 3.814(5) 161.4 . yes
C13^a H13B^a Cl1 0.96 3.07 3.61(3) 117.2 2_655 yes

_refine_diff_density_max         0.417
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.088



####################################################################### 
# 
# 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_x_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2100703'
loop_
_audit_author_name
_audit_author_address
'Jiance Jin'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian
China
;
_audit_update_record             
;
2021-07-31 deposited with the CCDC.	2021-10-18 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            'C22 H26 Cl8 In2 N6'
_chemical_formula_weight         887.73

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   8.7030(4)
_cell_length_b                   9.1050(5)
_cell_length_c                   10.8430(5)
_cell_angle_alpha                89.960(4)
_cell_angle_beta                 75.832(4)
_cell_angle_gamma                81.441(4)
_cell_volume                     823.22(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    290(2)
_cell_measurement_reflns_used    4265
_cell_measurement_theta_min      3.8420
_cell_measurement_theta_max      25.8580

_exptl_crystal_description       block
_exptl_crystal_colour            light-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_F_000             434
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.074
_shelx_estimated_absorpt_T_min   0.682
_shelx_estimated_absorpt_T_max   0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87685
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      290(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16207
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.338
_diffrn_reflns_theta_max         28.689
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3762
_reflns_number_gt                2852
_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)+(0.0180P)²+0.4000P] 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         3762
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0650
_refine_ls_wR_factor_gt          0.0542
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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 0.73901(3) 0.19165(2) 0.33841(2) 0.03553(9) Uani 1 1 d . . . . .
Cl1 Cl 0.77180(12) 0.30411(10) 0.53418(10) 0.0508(3) Uani 1 1 d . . . . .
Cl2 Cl 1.02694(11) 0.13266(11) 0.24892(10) 0.0556(3) Uani 1 1 d . . . . .
Cl3 Cl 0.65649(13) 0.42471(11) 0.24584(12) 0.0660(3) Uani 1 1 d . . . . .
Cl4 Cl 0.66755(14) 0.03567(12) 0.18042(10) 0.0621(3) Uani 1 1 d . . . . .
N1 N 0.4698(3) 0.1892(3) 0.4537(3) 0.0342(7) Uani 1 1 d . . . . .
N2 N 0.2844(3) 0.0326(3) 0.5509(3) 0.0333(6) Uani 1 1 d . . . . .
C1 C 0.3476(4) 0.3009(4) 0.4613(4) 0.0438(9) Uani 1 1 d . . . . .
H1 H 0.369285 0.393520 0.432147 0.053 Uiso 1 1 calc R U . . .
C2 C 0.1918(4) 0.2812(4) 0.5111(4) 0.0482(10) Uani 1 1 d . . . . .
H2 H 0.107808 0.358928 0.516312 0.058 Uiso 1 1 calc R U . . .
C3 C 0.1637(4) 0.1436(4) 0.5529(3) 0.0409(9) Uani 1 1 d . . . . .
H3 H 0.058524 0.126721 0.583469 0.049 Uiso 1 1 calc R U . . .
C4 C 0.4321(4) 0.0606(3) 0.5014(3) 0.0296(7) Uani 1 1 d . . . . .
N3 N 0.7359(4) 0.2775(3) 0.8680(3) 0.0467(8) Uani 1 1 d . . . . .
C5 C 0.7346(6) 0.4133(5) 0.8226(4) 0.0614(12) Uani 1 1 d . . . . .
H5 H 0.646304 0.458921 0.795531 0.074 Uiso 1 1 calc R U . . .
C6 C 0.8612(8) 0.4849(6) 0.8158(5) 0.0828(16) Uani 1 1 d . . . . .
H6 H 0.860674 0.579634 0.783582 0.099 Uiso 1 1 calc R U . . .
C7 C 0.9886(7) 0.4187(8) 0.8559(6) 0.097(2) Uani 1 1 d . . . . .
H7 H 1.076225 0.467682 0.851120 0.117 Uiso 1 1 calc R U . . .
C8 C 0.9890(6) 0.2817(7) 0.9028(6) 0.0904(17) Uani 1 1 d . . . . .
H8 H 1.076488 0.235584 0.930778 0.108 Uiso 1 1 calc R U . . .
C9 C 0.8596(6) 0.2115(5) 0.9089(4) 0.0650(12) Uani 1 1 d . . . . .
H9 H 0.858132 0.117201 0.941752 0.078 Uiso 1 1 calc R U . . .
C10 C 0.5969(6) 0.1988(5) 0.8723(5) 0.0731(14) Uani 1 1 d . . . . .
H10A H 0.625910 0.094684 0.887976 0.088 Uiso 1 1 calc R U . . .
H10B H 0.569981 0.204851 0.790597 0.088 Uiso 1 1 calc R U . . .
C11 C 0.4530(5) 0.2649(5) 0.9749(4) 0.0673(12) Uani 1 1 d . . . . .
H11A H 0.421591 0.366998 0.957781 0.101 Uiso 1 1 calc R U . . .
H11B H 0.479564 0.259460 1.055829 0.101 Uiso 1 1 calc R U . . .
H11C H 0.366158 0.210613 0.976542 0.101 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 N1 2.374(3) . ?
In1 N2 2.377(3) 2_656 ?
In1 Cl2 2.4329(10) . ?
In1 Cl3 2.4336(10) . ?
In1 Cl1 2.4541(9) . ?
In1 Cl4 2.4751(10) . ?
N1 C4 1.333(4) . ?
N1 C1 1.344(4) . ?
N2 C4 1.329(4) . ?
N2 C3 1.341(4) . ?
C1 C2 1.369(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(5) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C4 1.486(6) 2_656 ?
N3 C9 1.326(5) . ?
N3 C5 1.330(5) . ?
N3 C10 1.486(5) . ?
C5 C6 1.349(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.348(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.347(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.364(7) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.504(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 In1 N2 69.43(9) . 2_656 ?
N1 In1 Cl2 164.71(7) . . ?
N2 In1 Cl2 95.34(7) 2_656 . ?
N1 In1 Cl3 89.99(7) . . ?
N2 In1 Cl3 158.83(7) 2_656 . ?
Cl2 In1 Cl3 105.30(4) . . ?
N1 In1 Cl1 85.33(7) . . ?
N2 In1 Cl1 87.47(7) 2_656 . ?
Cl2 In1 Cl1 92.91(4) . . ?
Cl3 In1 Cl1 95.99(4) . . ?
N1 In1 Cl4 83.79(7) . . ?
N2 In1 Cl4 79.17(7) 2_656 . ?
Cl2 In1 Cl4 94.90(4) . . ?
Cl3 In1 Cl4 94.19(4) . . ?
Cl1 In1 Cl4 165.08(4) . . ?
C4 N1 C1 116.7(3) . . ?
C4 N1 In1 117.3(2) . . ?
C1 N1 In1 125.4(2) . . ?
C4 N2 C3 116.9(3) . . ?
C4 N2 In1 116.7(2) . 2_656 ?
C3 N2 In1 125.3(2) . 2_656 ?
N1 C1 C2 121.4(3) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
N2 C3 C2 121.5(3) . . ?
N2 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
N2 C4 N1 125.5(3) . . ?
N2 C4 C4 117.9(3) . 2_656 ?
N1 C4 C4 116.7(4) . 2_656 ?
C9 N3 C5 120.8(4) . . ?
C9 N3 C10 119.7(4) . . ?
C5 N3 C10 119.4(4) . . ?
N3 C5 C6 120.1(5) . . ?
N3 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 119.7(5) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C6 120.1(5) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 119.2(5) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
N3 C9 C8 120.1(5) . . ?
N3 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
N3 C10 C11 111.4(3) . . ?
N3 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
N3 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C2 -2.5(5) . . . . ?
In1 N1 C1 C2 168.5(3) . . . . ?
N1 C1 C2 C3 -0.1(6) . . . . ?
C4 N2 C3 C2 -2.8(5) . . . . ?
In1 N2 C3 C2 165.1(3) 2_656 . . . ?
C1 C2 C3 N2 2.9(6) . . . . ?
C3 N2 C4 N1 -0.2(5) . . . . ?
In1 N2 C4 N1 -169.1(2) 2_656 . . . ?
C3 N2 C4 C4 179.7(3) . . . 2_656 ?
In1 N2 C4 C4 10.8(5) 2_656 . . 2_656 ?
C1 N1 C4 N2 2.8(5) . . . . ?
In1 N1 C4 N2 -169.0(3) . . . . ?
C1 N1 C4 C4 -177.1(3) . . . 2_656 ?
In1 N1 C4 C4 11.0(4) . . . 2_656 ?
C9 N3 C5 C6 1.0(6) . . . . ?
C10 N3 C5 C6 -178.7(4) . . . . ?
N3 C5 C6 C7 -0.4(7) . . . . ?
C5 C6 C7 C8 -0.2(8) . . . . ?
C6 C7 C8 C9 0.1(9) . . . . ?
C5 N3 C9 C8 -1.1(6) . . . . ?
C10 N3 C9 C8 178.7(4) . . . . ?
C7 C8 C9 N3 0.5(8) . . . . ?
C9 N3 C10 C11 107.7(5) . . . . ?
C5 N3 C10 C11 -72.5(5) . . . . ?

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
_geom_hbond_publ_flag
C1 H1 Cl1 0.93 2.83 3.589(3) 139.8 2_666 yes
C1 H1 Cl3 0.93 2.85 3.432(4) 121.4 . yes
C3 H3 Cl1 0.93 2.93 3.559(4) 126.3 1_455 yes
C5 H5 Cl3 0.93 2.83 3.749(5) 169.2 2_666 yes
C6 H6 Cl2 0.93 2.92 3.773(5) 152.8 2_766 yes
C9 H9 Cl2 0.93 2.96 3.461(4) 115.3 2_756 yes
C9 H9 Cl4 0.93 2.87 3.522(5) 127.8 1_556 yes
C11 H11B Cl4 0.96 2.96 3.699(5) 135.1 1_556 yes
C11 H11C Cl4 0.96 2.91 3.627(4) 132.6 2_656 yes

_refine_diff_density_max         0.571
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.103



####################################################################### 
# 
# 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_ck
_database_code_depnum_ccdc_archive 'CCDC 2100704'
loop_
_audit_author_name
_audit_author_address
'Jiance Jin'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian
China
;
_audit_update_record             
;
2021-07-31 deposited with the CCDC.	2021-10-18 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            'C26 H34 Cl8 In2 N6'
_chemical_formula_weight         943.83

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   8.5386(6)
_cell_length_b                   10.7576(8)
_cell_length_c                   11.5924(14)
_cell_angle_alpha                64.232(9)
_cell_angle_beta                 73.673(8)
_cell_angle_gamma                83.411(6)
_cell_volume                     920.23(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    290(2)
_cell_measurement_reflns_used    5283
_cell_measurement_theta_min      3.1760
_cell_measurement_theta_max      26.0400

_exptl_crystal_description       block
_exptl_crystal_colour            light-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_F_000             466
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.861
_shelx_estimated_absorpt_T_min   0.562
_shelx_estimated_absorpt_T_max   0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.50735
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      290(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21945
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.019
_diffrn_reflns_theta_max         30.358
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5010
_reflns_number_gt                3405
_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)+(0.0596P)²] 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         5010
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1313
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_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 0.23359(3) 0.74926(3) 0.58182(3) 0.03602(13) Uani 1 1 d . . . . .
Cl1 Cl 0.46268(14) 0.73100(14) 0.67399(13) 0.0497(3) Uani 1 1 d . . . . .
Cl2 Cl 0.39243(15) 0.85486(14) 0.35073(13) 0.0513(3) Uani 1 1 d . . . . .
Cl3 Cl 0.21360(17) 0.52137(12) 0.58635(14) 0.0541(3) Uani 1 1 d . . . . .
Cl4 Cl 0.03066(16) 0.68616(15) 0.79729(13) 0.0565(3) Uani 1 1 d . . . . .
N1 N 0.0069(4) 0.8364(4) 0.4915(4) 0.0353(8) Uani 1 1 d . . . . .
N2 N -0.1747(4) 1.0227(4) 0.4357(4) 0.0357(8) Uani 1 1 d . . . . .
C1 C -0.0764(5) 0.7695(5) 0.4533(5) 0.0412(11) Uani 1 1 d . . . . .
H1 H -0.042035 0.682344 0.458718 0.049 Uiso 1 1 calc R U . . .
C2 C -0.2094(5) 0.8246(5) 0.4068(5) 0.0431(11) Uani 1 1 d . . . . .
H2 H -0.266472 0.776640 0.381121 0.052 Uiso 1 1 calc R U . . .
C3 C -0.2566(5) 0.9537(5) 0.3993(5) 0.0407(11) Uani 1 1 d . . . . .
H3 H -0.347540 0.993770 0.368154 0.049 Uiso 1 1 calc R U . . .
C4 C -0.0464(5) 0.9618(4) 0.4798(4) 0.0298(9) Uani 1 1 d . . . . .
N3 N 0.4853(5) 0.3653(4) 0.8970(4) 0.0488(10) Uani 1 1 d . . . . .
C5 C 0.5817(7) 0.4036(5) 0.7744(5) 0.0515(13) Uani 1 1 d . . . . .
H5 H 0.537978 0.418423 0.704534 0.062 Uiso 1 1 calc R U . . .
C6 C 0.7459(7) 0.4208(6) 0.7521(6) 0.0637(15) Uani 1 1 d . . . . .
H6 H 0.813459 0.445960 0.666891 0.076 Uiso 1 1 calc R U . . .
C7 C 0.8112(7) 0.4018(6) 0.8524(7) 0.0668(16) Uani 1 1 d . . . . .
H7 H 0.922021 0.416385 0.836698 0.080 Uiso 1 1 calc R U . . .
C8 C 0.7095(8) 0.3605(7) 0.9778(7) 0.0712(17) Uani 1 1 d . . . . .
H8 H 0.751271 0.344640 1.048916 0.085 Uiso 1 1 calc R U . . .
C9 C 0.5492(7) 0.3430(6) 0.9976(6) 0.0589(14) Uani 1 1 d . . . . .
H9 H 0.481031 0.314814 1.082968 0.071 Uiso 1 1 calc R U . . .
C10 C 0.3054(7) 0.3491(8) 0.9205(7) 0.0778(19) Uani 1 1 d . . . . .
H10A H 0.249738 0.354203 1.003615 0.093 Uiso 1 1 calc R U . . .
H10B H 0.268670 0.426047 0.850508 0.093 Uiso 1 1 calc R U . . .
C11 C 0.2573(9) 0.2228(9) 0.9251(8) 0.103(3) Uani 1 1 d . . . . .
H11A H 0.140901 0.224852 0.933275 0.123 Uiso 1 1 calc R U . . .
H11B H 0.313053 0.216473 0.842532 0.123 Uiso 1 1 calc R U . . .
C12 C 0.2919(11) 0.1092(9) 1.0278(10) 0.121(3) Uani 1 1 d . . . . .
H12A H 0.255277 0.123651 1.108163 0.146 Uiso 1 1 calc R U . . .
H12B H 0.409132 0.096324 1.010417 0.146 Uiso 1 1 calc R U . . .
C13 C 0.2044(14) -0.0300(10) 1.0504(13) 0.186(6) Uani 1 1 d . . . . .
H13A H 0.247780 -0.049368 0.974135 0.278 Uiso 1 1 calc R U . . .
H13B H 0.088897 -0.015879 1.063072 0.278 Uiso 1 1 calc R U . . .
H13C H 0.225309 -0.106389 1.127401 0.278 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 N1 2.365(3) . ?
In1 N2 2.378(4) 2_576 ?
In1 Cl1 2.4313(11) . ?
In1 Cl2 2.4436(13) . ?
In1 Cl3 2.4537(12) . ?
In1 Cl4 2.4626(14) . ?
N1 C4 1.335(5) . ?
N1 C1 1.339(5) . ?
N2 C4 1.323(5) . ?
N2 C3 1.332(5) . ?
C1 C2 1.357(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.373(6) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C4 1.488(7) 2_576 ?
N3 C5 1.334(6) . ?
N3 C9 1.341(6) . ?
N3 C10 1.500(7) . ?
C5 C6 1.371(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.355(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.372(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.344(8) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.438(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.360(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.635(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 In1 N2 69.77(11) . 2_576 ?
N1 In1 Cl1 162.00(9) . . ?
N2 In1 Cl1 92.24(9) 2_576 . ?
N1 In1 Cl2 84.17(10) . . ?
N2 In1 Cl2 86.96(10) 2_576 . ?
Cl1 In1 Cl2 95.00(4) . . ?
N1 In1 Cl3 93.33(9) . . ?
N2 In1 Cl3 162.72(9) 2_576 . ?
Cl1 In1 Cl3 104.64(4) . . ?
Cl2 In1 Cl3 95.08(5) . . ?
N1 In1 Cl4 84.63(10) . . ?
N2 In1 Cl4 82.93(10) 2_576 . ?
Cl1 In1 Cl4 93.60(5) . . ?
Cl2 In1 Cl4 166.97(5) . . ?
Cl3 In1 Cl4 92.19(5) . . ?
C4 N1 C1 116.4(4) . . ?
C4 N1 In1 117.9(3) . . ?
C1 N1 In1 125.7(3) . . ?
C4 N2 C3 117.4(4) . . ?
C4 N2 In1 117.4(3) . 2_576 ?
C3 N2 In1 125.2(3) . 2_576 ?
N1 C1 C2 122.2(4) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 117.5(4) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
N2 C3 C2 121.4(4) . . ?
N2 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
N2 C4 N1 125.2(3) . . ?
N2 C4 C4 117.9(4) . 2_576 ?
N1 C4 C4 116.9(4) . 2_576 ?
C5 N3 C9 120.0(5) . . ?
C5 N3 C10 119.3(5) . . ?
C9 N3 C10 120.7(5) . . ?
N3 C5 C6 119.5(5) . . ?
N3 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 121.0(6) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 118.2(6) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
C9 C8 C7 119.8(6) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
N3 C9 C8 121.4(6) . . ?
N3 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C11 C10 N3 115.0(6) . . ?
C11 C10 H10A 108.5 . . ?
N3 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
N3 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C12 C11 C10 112.6(8) . . ?
C12 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C13 112.0(8) . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 C1 C2 -1.0(7) . . . . ?
In1 N1 C1 C2 177.5(4) . . . . ?
N1 C1 C2 C3 0.4(8) . . . . ?
C4 N2 C3 C2 -0.2(7) . . . . ?
In1 N2 C3 C2 176.8(3) 2_576 . . . ?
C1 C2 C3 N2 0.2(8) . . . . ?
C3 N2 C4 N1 -0.5(7) . . . . ?
In1 N2 C4 N1 -177.7(3) 2_576 . . . ?
C3 N2 C4 C4 179.8(5) . . . 2_576 ?
In1 N2 C4 C4 2.5(6) 2_576 . . 2_576 ?
C1 N1 C4 N2 1.0(7) . . . . ?
In1 N1 C4 N2 -177.5(3) . . . . ?
C1 N1 C4 C4 -179.2(5) . . . 2_576 ?
In1 N1 C4 C4 2.2(6) . . . 2_576 ?
C9 N3 C5 C6 -0.5(7) . . . . ?
C10 N3 C5 C6 178.9(5) . . . . ?
N3 C5 C6 C7 -1.1(8) . . . . ?
C5 C6 C7 C8 2.0(9) . . . . ?
C6 C7 C8 C9 -1.4(9) . . . . ?
C5 N3 C9 C8 1.1(8) . . . . ?
C10 N3 C9 C8 -178.3(6) . . . . ?
C7 C8 C9 N3 -0.1(9) . . . . ?
C5 N3 C10 C11 78.6(8) . . . . ?
C9 N3 C10 C11 -102.0(7) . . . . ?
N3 C10 C11 C12 63.4(10) . . . . ?
C10 C11 C12 C13 168.3(8) . . . . ?

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
_geom_hbond_publ_flag
C1 H1 Cl3 0.93 2.94 3.562(5) 125.1 . yes
C3 H3 Cl1 0.93 2.88 3.506(5) 125.4 2_576 yes
C3 H3 Cl2 0.93 2.91 3.554(4) 127.3 1_455 yes
C6 H6 Cl3 0.93 2.87 3.615(7) 137.5 2_666 yes
C8 H8 Cl4 0.93 2.82 3.719(6) 162.2 2_667 yes
C9 H9 Cl1 0.93 2.81 3.507(6) 132.4 2_667 yes
C10 H10A Cl4 0.97 2.74 3.602(7) 148.4 2_567 yes
C10 H10B Cl3 0.97 2.94 3.766(7) 144.2 . yes

_refine_diff_density_max         1.215
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.148



