# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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 2488488'
loop_
_audit_author_name
_audit_author_address
'XiaoYing Huang'
; Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2025-09-16 deposited with the CCDC.	2026-02-16 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            'C15 H22 Cl5 In N4'
_chemical_formula_weight         550.43

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           1
_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'

_cell_length_a                   6.83710(10)
_cell_length_b                   11.9389(2)
_cell_length_c                   12.7775(2)
_cell_angle_alpha                94.1920(10)
_cell_angle_beta                 90.9660(10)
_cell_angle_gamma                93.0330(10)
_cell_volume                     1038.52(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27297
_cell_measurement_theta_min      2.2370
_cell_measurement_theta_max      31.4890

_exptl_crystal_description       needle
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_F_000             548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.788
_shelx_estimated_absorpt_T_min   0.775
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            46902
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.255
_diffrn_reflns_theta_max         31.521
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.777
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             10736
_reflns_number_gt                9629
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_max     0.695
_reflns_Friedel_fraction_full    0.962

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0277P)²+0.3567P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.05(2)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         10736
_refine_ls_number_parameters     478
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0656
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.041
_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 0.81371(4) 0.41095(2) 0.79601(2) 0.01085(10) Uani 1 1 d . . . . .
Cl1 Cl 1.0319(3) 0.58933(14) 0.80850(14) 0.0142(4) Uani 1 1 d . . . . .
Cl2 Cl 0.5784(3) 0.48062(16) 0.67188(15) 0.0171(4) Uani 1 1 d . . . . .
Cl3 Cl 1.0331(3) 0.32285(15) 0.66721(14) 0.0157(4) Uani 1 1 d . . . . .
Cl4 Cl 0.6118(3) 0.22737(14) 0.80528(14) 0.0150(4) Uani 1 1 d . . . . .
N1 N 0.6561(9) 0.4758(5) 0.9404(5) 0.0122(13) Uani 1 1 d . . . . .
N2 N 0.9892(9) 0.3630(5) 0.9370(5) 0.0103(12) Uani 1 1 d . . . . .
C1 C 0.4874(11) 0.5278(5) 0.9371(6) 0.0125(15) Uani 1 1 d . . . . .
H1A H 0.429045 0.537050 0.870495 0.015 Uiso 1 1 calc R U . . .
C2 C 0.3941(11) 0.5686(5) 1.0263(6) 0.0132(14) Uani 1 1 d . . . . .
H2A H 0.275376 0.605919 1.021538 0.016 Uiso 1 1 calc R U . . .
C3 C 0.4807(12) 0.5528(6) 1.1230(6) 0.0182(16) Uani 1 1 d . . . . .
H3A H 0.421414 0.580218 1.185801 0.022 Uiso 1 1 calc R U . . .
C4 C 0.6519(11) 0.4977(6) 1.1281(6) 0.0162(15) Uani 1 1 d . . . . .
H4A H 0.709531 0.485406 1.194138 0.019 Uiso 1 1 calc R U . . .
C5 C 0.7407(11) 0.4597(6) 1.0346(6) 0.0133(15) Uani 1 1 d . . . . .
C6 C 0.9241(11) 0.3984(6) 1.0315(5) 0.0126(14) Uani 1 1 d . . . . .
C7 C 1.0273(12) 0.3755(6) 1.1222(6) 0.0170(16) Uani 1 1 d . . . . .
H7A H 0.983419 0.401904 1.189263 0.020 Uiso 1 1 calc R U . . .
C8 C 1.1931(12) 0.3145(6) 1.1140(6) 0.0179(16) Uani 1 1 d . . . . .
H8A H 1.261835 0.297087 1.175505 0.021 Uiso 1 1 calc R U . . .
C9 C 1.2586(11) 0.2789(5) 1.0162(5) 0.0132(14) Uani 1 1 d . . . . .
H9A H 1.371876 0.236503 1.008836 0.016 Uiso 1 1 calc R U . . .
C10 C 1.1534(11) 0.3072(6) 0.9288(6) 0.0128(14) Uani 1 1 d . . . . .
H10A H 1.199788 0.286168 0.860937 0.015 Uiso 1 1 calc R U . . .
In2 In 0.34638(4) 0.93725(2) 0.20736(2) 0.01197(10) Uani 1 1 d . . . . .
Cl5 Cl 0.1404(3) 0.75457(14) 0.20440(14) 0.0156(4) Uani 1 1 d . . . . .
Cl6 Cl 0.5964(3) 0.88500(15) 0.32985(15) 0.0176(4) Uani 1 1 d . . . . .
Cl7 Cl 0.1338(3) 1.02197(16) 0.34054(15) 0.0203(4) Uani 1 1 d . . . . .
Cl8 Cl 0.5311(3) 1.12290(14) 0.18823(15) 0.0160(4) Uani 1 1 d . . . . .
N3 N 0.1642(10) 0.9770(5) 0.0656(5) 0.0138(13) Uani 1 1 d . . . . .
N4 N 0.5023(10) 0.8683(5) 0.0626(5) 0.0131(13) Uani 1 1 d . . . . .
C11 C -0.0008(12) 1.0330(6) 0.0729(6) 0.0158(15) Uani 1 1 d . . . . .
H11A H -0.047769 1.055157 0.140421 0.019 Uiso 1 1 calc R U . . .
C12 C -0.1039(12) 1.0592(6) -0.0148(7) 0.0189(16) Uani 1 1 d . . . . .
H12A H -0.220708 1.098522 -0.007536 0.023 Uiso 1 1 calc R U . . .
C13 C -0.0360(12) 1.0277(6) -0.1138(6) 0.0189(17) Uani 1 1 d . . . . .
H13A H -0.103716 1.046391 -0.175100 0.023 Uiso 1 1 calc R U . . .
C14 C 0.1344(12) 0.9680(6) -0.1214(6) 0.0202(17) Uani 1 1 d . . . . .
H14A H 0.181615 0.943348 -0.188206 0.024 Uiso 1 1 calc R U . . .
C15 C 0.2335(11) 0.9450(6) -0.0310(6) 0.0147(15) Uani 1 1 d . . . . .
C16 C 0.4183(12) 0.8833(6) -0.0308(6) 0.0147(15) Uani 1 1 d . . . . .
C17 C 0.5014(13) 0.8426(6) -0.1225(6) 0.0223(18) Uani 1 1 d . . . . .
H17A H 0.440558 0.852914 -0.188225 0.027 Uiso 1 1 calc R U . . .
C18 C 0.6750(12) 0.7863(6) -0.1188(7) 0.0195(16) Uani 1 1 d . . . . .
H18A H 0.733956 0.758052 -0.181407 0.023 Uiso 1 1 calc R U . . .
C19 C 0.7591(12) 0.7728(6) -0.0214(7) 0.0193(16) Uani 1 1 d . . . . .
H19A H 0.877298 0.734913 -0.016173 0.023 Uiso 1 1 calc R U . . .
C20 C 0.6690(11) 0.8150(6) 0.0679(6) 0.0154(15) Uani 1 1 d . . . . .
H20A H 0.726786 0.805895 0.134627 0.019 Uiso 1 1 calc R U . . .
Cl9 Cl 0.3284(3) 0.44662(14) 0.37481(13) 0.0201(3) Uani 1 1 d . . . . .
Cl10 Cl 0.8193(4) 0.87116(16) 0.62864(15) 0.0398(6) Uani 1 1 d . . . . .
N5 N 0.0495(8) 0.7536(4) 0.4481(4) 0.0163(10) Uani 1 1 d D . . . .
H5A H 0.042(9) 0.793(5) 0.387(3) 0.020 Uiso 1 1 d D U . . .
H5B H -0.032(8) 0.797(5) 0.493(4) 0.020 Uiso 1 1 d D U . . .
N6 N 0.1886(7) 0.5822(4) 0.5735(4) 0.0160(10) Uani 1 1 d D . . . .
H6A H 0.185(9) 0.555(5) 0.642(2) 0.019 Uiso 1 1 d D U . . .
H6B H 0.263(8) 0.544(5) 0.521(3) 0.019 Uiso 1 1 d D U . . .
C21 C 0.2574(9) 0.7562(5) 0.4854(5) 0.0234(13) Uani 1 1 d . . . . .
H21A H 0.309745 0.835223 0.495820 0.028 Uiso 1 1 calc R U . . .
H21B H 0.336505 0.716945 0.431420 0.028 Uiso 1 1 calc R U . . .
C22 C 0.2747(10) 0.7002(5) 0.5876(5) 0.0196(12) Uani 1 1 d . . . . .
H22A H 0.414337 0.699702 0.609304 0.023 Uiso 1 1 calc R U . . .
H22B H 0.204860 0.742922 0.643280 0.023 Uiso 1 1 calc R U . . .
C23 C -0.0190(9) 0.5804(5) 0.5362(4) 0.0154(12) Uani 1 1 d . . . . .
H23A H -0.097208 0.621134 0.589721 0.019 Uiso 1 1 calc R U . . .
H23B H -0.072919 0.501618 0.527143 0.019 Uiso 1 1 calc R U . . .
C24 C -0.0364(8) 0.6341(4) 0.4339(4) 0.0145(11) Uani 1 1 d . . . . .
H24A H 0.037418 0.590916 0.378942 0.017 Uiso 1 1 calc R U . . .
C25 C -0.2493(9) 0.6351(5) 0.3998(4) 0.0235(12) Uani 1 1 d . . . . .
H25A H -0.258519 0.669737 0.332773 0.035 Uiso 1 1 calc R U . . .
H25B H -0.321179 0.678559 0.453082 0.035 Uiso 1 1 calc R U . . .
H25C H -0.306077 0.557834 0.391434 0.035 Uiso 1 1 calc R U . . .
N7 N 0.5041(10) 0.2308(5) 0.4310(5) 0.0181(13) Uani 1 1 d D . . . .
H7C H 0.479(10) 0.170(3) 0.379(3) 0.022 Uiso 1 1 d D U . . .
H7D H 0.435(9) 0.289(4) 0.403(5) 0.022 Uiso 1 1 d D U . . .
N8 N 0.6733(9) 0.0989(5) 0.5837(5) 0.0161(12) Uani 1 1 d D . . . .
H8C H 0.681(10) 0.145(4) 0.648(3) 0.019 Uiso 1 1 d D U . . .
H8D H 0.690(9) 0.022(2) 0.594(5) 0.019 Uiso 1 1 d D U . . .
C26 C 0.3910(11) 0.1968(6) 0.5227(6) 0.0192(15) Uani 1 1 d . . . . .
H26A H 0.249910 0.187992 0.503372 0.023 Uiso 1 1 calc R U . . .
H26B H 0.408208 0.256323 0.580809 0.023 Uiso 1 1 calc R U . . .
C27 C 0.4584(12) 0.0881(6) 0.5587(6) 0.0213(16) Uani 1 1 d . . . . .
H27A H 0.386004 0.068532 0.621868 0.026 Uiso 1 1 calc R U . . .
H27B H 0.430859 0.027085 0.502904 0.026 Uiso 1 1 calc R U . . .
C28 C 0.7889(11) 0.1374(6) 0.4924(6) 0.0159(14) Uani 1 1 d . . . . .
H28A H 0.774838 0.079401 0.432873 0.019 Uiso 1 1 calc R U . . .
H28B H 0.929404 0.147400 0.512768 0.019 Uiso 1 1 calc R U . . .
C29 C 0.7169(11) 0.2475(6) 0.4588(6) 0.0170(14) Uani 1 1 d . . . . .
H29A H 0.732840 0.304911 0.519767 0.020 Uiso 1 1 calc R U . . .
C30 C 0.8338(8) 0.2898(5) 0.3685(4) 0.0219(11) Uani 1 1 d . . . . .
H30A H 0.969001 0.309580 0.392317 0.033 Uiso 1 1 calc R U . . .
H30B H 0.774752 0.356318 0.343780 0.033 Uiso 1 1 calc R U . . .
H30C H 0.833105 0.230690 0.311027 0.033 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 2.260(6) . ?
In1 N2 2.272(6) . ?
In1 Cl2 2.4585(18) . ?
In1 Cl3 2.4622(19) . ?
In1 Cl1 2.5283(18) . ?
In1 Cl4 2.5391(19) . ?
N1 C1 1.340(9) . ?
N1 C5 1.357(9) . ?
N2 C10 1.337(9) . ?
N2 C6 1.341(9) . ?
C1 C2 1.385(10) . ?
C1 H1A 0.9500 . ?
C2 C3 1.391(10) . ?
C2 H2A 0.9500 . ?
C3 C4 1.375(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.406(11) . ?
C4 H4A 0.9500 . ?
C5 C6 1.485(10) . ?
C6 C7 1.398(9) . ?
C7 C8 1.381(11) . ?
C7 H7A 0.9500 . ?
C8 C9 1.380(11) . ?
C8 H8A 0.9500 . ?
C9 C10 1.390(9) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
In2 N4 2.274(7) . ?
In2 N3 2.274(6) . ?
In2 Cl6 2.4343(18) . ?
In2 Cl7 2.453(2) . ?
In2 Cl8 2.5221(19) . ?
In2 Cl5 2.5304(19) . ?
N3 C11 1.342(10) . ?
N3 C15 1.364(10) . ?
N4 C20 1.338(9) . ?
N4 C16 1.343(9) . ?
C11 C12 1.378(10) . ?
C11 H11A 0.9500 . ?
C12 C13 1.388(12) . ?
C12 H12A 0.9500 . ?
C13 C14 1.399(11) . ?
C13 H13A 0.9500 . ?
C14 C15 1.381(10) . ?
C14 H14A 0.9500 . ?
C15 C16 1.496(10) . ?
C16 C17 1.378(12) . ?
C17 C18 1.397(11) . ?
C17 H17A 0.9500 . ?
C18 C19 1.385(11) . ?
C18 H18A 0.9500 . ?
C19 C20 1.382(11) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
N5 C21 1.489(8) . ?
N5 C24 1.511(7) . ?
N5 H5A 0.948(19) . ?
N5 H5B 0.948(19) . ?
N6 C23 1.488(7) . ?
N6 C22 1.495(8) . ?
N6 H6A 0.951(19) . ?
N6 H6B 0.951(19) . ?
C21 C22 1.516(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.503(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.513(7) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N7 C26 1.485(10) . ?
N7 C29 1.492(10) . ?
N7 H7C 0.948(19) . ?
N7 H7D 0.950(19) . ?
N8 C27 1.495(10) . ?
N8 C28 1.506(9) . ?
N8 H8C 0.949(19) . ?
N8 H8D 0.949(19) . ?
C26 C27 1.500(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.516(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.516(9) . ?
C29 H29A 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
N1 In1 N2 73.3(2) . . ?
N1 In1 Cl2 94.50(16) . . ?
N2 In1 Cl2 167.80(16) . . ?
N1 In1 Cl3 167.30(15) . . ?
N2 In1 Cl3 94.03(16) . . ?
Cl2 In1 Cl3 98.17(7) . . ?
N1 In1 Cl1 89.43(17) . . ?
N2 In1 Cl1 85.54(16) . . ?
Cl2 In1 Cl1 94.47(6) . . ?
Cl3 In1 Cl1 90.42(6) . . ?
N1 In1 Cl4 87.26(17) . . ?
N2 In1 Cl4 87.61(16) . . ?
Cl2 In1 Cl4 91.93(6) . . ?
Cl3 In1 Cl4 91.46(6) . . ?
Cl1 In1 Cl4 173.01(6) . . ?
C1 N1 C5 119.6(6) . . ?
C1 N1 In1 123.7(5) . . ?
C5 N1 In1 116.6(5) . . ?
C10 N2 C6 120.5(6) . . ?
C10 N2 In1 123.3(5) . . ?
C6 N2 In1 116.1(5) . . ?
N1 C1 C2 123.1(7) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C1 C2 C3 117.5(6) . . ?
C1 C2 H2A 121.2 . . ?
C3 C2 H2A 121.2 . . ?
C4 C3 C2 120.3(7) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C3 C4 C5 119.4(7) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
N1 C5 C4 120.1(7) . . ?
N1 C5 C6 116.3(6) . . ?
C4 C5 C6 123.6(6) . . ?
N2 C6 C7 119.8(7) . . ?
N2 C6 C5 117.5(6) . . ?
C7 C6 C5 122.7(7) . . ?
C8 C7 C6 119.8(7) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C9 C8 C7 119.7(7) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 117.8(6) . . ?
C8 C9 H9A 121.1 . . ?
C10 C9 H9A 121.1 . . ?
N2 C10 C9 122.3(7) . . ?
N2 C10 H10A 118.8 . . ?
C9 C10 H10A 118.8 . . ?
N4 In2 N3 73.1(2) . . ?
N4 In2 Cl6 94.30(17) . . ?
N3 In2 Cl6 167.13(18) . . ?
N4 In2 Cl7 169.55(16) . . ?
N3 In2 Cl7 96.42(18) . . ?
Cl6 In2 Cl7 96.15(7) . . ?
N4 In2 Cl8 87.67(16) . . ?
N3 In2 Cl8 86.29(16) . . ?
Cl6 In2 Cl8 90.52(6) . . ?
Cl7 In2 Cl8 91.91(7) . . ?
N4 In2 Cl5 89.16(16) . . ?
N3 In2 Cl5 86.53(16) . . ?
Cl6 In2 Cl5 96.24(6) . . ?
Cl7 In2 Cl5 90.03(7) . . ?
Cl8 In2 Cl5 172.73(7) . . ?
C11 N3 C15 119.6(6) . . ?
C11 N3 In2 123.3(5) . . ?
C15 N3 In2 117.0(5) . . ?
C20 N4 C16 120.4(7) . . ?
C20 N4 In2 122.9(5) . . ?
C16 N4 In2 116.6(5) . . ?
N3 C11 C12 121.8(8) . . ?
N3 C11 H11A 119.1 . . ?
C12 C11 H11A 119.1 . . ?
C11 C12 C13 119.5(7) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C12 C13 C14 118.6(7) . . ?
C12 C13 H13A 120.7 . . ?
C14 C13 H13A 120.7 . . ?
C15 C14 C13 119.5(8) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
N3 C15 C14 120.8(7) . . ?
N3 C15 C16 115.6(6) . . ?
C14 C15 C16 123.6(7) . . ?
N4 C16 C17 120.4(7) . . ?
N4 C16 C15 117.7(7) . . ?
C17 C16 C15 121.9(7) . . ?
C16 C17 C18 120.0(7) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C19 C18 C17 118.3(8) . . ?
C19 C18 H18A 120.8 . . ?
C17 C18 H18A 120.8 . . ?
C20 C19 C18 119.1(7) . . ?
C20 C19 H19A 120.4 . . ?
C18 C19 H19A 120.4 . . ?
N4 C20 C19 121.6(7) . . ?
N4 C20 H20A 119.2 . . ?
C19 C20 H20A 119.2 . . ?
C21 N5 C24 110.7(5) . . ?
C21 N5 H5A 109(4) . . ?
C24 N5 H5A 114(4) . . ?
C21 N5 H5B 114(4) . . ?
C24 N5 H5B 109(4) . . ?
H5A N5 H5B 100(5) . . ?
C23 N6 C22 110.7(5) . . ?
C23 N6 H6A 106(4) . . ?
C22 N6 H6A 106(4) . . ?
C23 N6 H6B 109(4) . . ?
C22 N6 H6B 106(4) . . ?
H6A N6 H6B 119(5) . . ?
N5 C21 C22 111.0(5) . . ?
N5 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
N5 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
N6 C22 C21 109.8(5) . . ?
N6 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
N6 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
N6 C23 C24 111.3(5) . . ?
N6 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
N6 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 N5 108.9(5) . . ?
C23 C24 C25 110.3(5) . . ?
N5 C24 C25 109.2(4) . . ?
C23 C24 H24A 109.5 . . ?
N5 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 N7 C29 110.6(6) . . ?
C26 N7 H7C 104(4) . . ?
C29 N7 H7C 112(4) . . ?
C26 N7 H7D 106(4) . . ?
C29 N7 H7D 121(4) . . ?
H7C N7 H7D 102(5) . . ?
C27 N8 C28 111.7(5) . . ?
C27 N8 H8C 103(4) . . ?
C28 N8 H8C 118(4) . . ?
C27 N8 H8D 97(4) . . ?
C28 N8 H8D 112(4) . . ?
H8C N8 H8D 113(5) . . ?
N7 C26 C27 110.7(6) . . ?
N7 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
N7 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
N8 C27 C26 110.0(6) . . ?
N8 C27 H27A 109.7 . . ?
C26 C27 H27A 109.7 . . ?
N8 C27 H27B 109.7 . . ?
C26 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
N8 C28 C29 110.4(6) . . ?
N8 C28 H28A 109.6 . . ?
C29 C28 H28A 109.6 . . ?
N8 C28 H28B 109.6 . . ?
C29 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
N7 C29 C28 108.5(6) . . ?
N7 C29 C30 111.6(6) . . ?
C28 C29 C30 111.6(6) . . ?
N7 C29 H29A 108.3 . . ?
C28 C29 H29A 108.3 . . ?
C30 C29 H29A 108.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
C5 N1 C1 C2 1.2(11) . . . . ?
In1 N1 C1 C2 -179.0(5) . . . . ?
N1 C1 C2 C3 -0.8(11) . . . . ?
C1 C2 C3 C4 -0.5(11) . . . . ?
C2 C3 C4 C5 1.4(12) . . . . ?
C1 N1 C5 C4 -0.2(11) . . . . ?
In1 N1 C5 C4 179.9(5) . . . . ?
C1 N1 C5 C6 178.2(6) . . . . ?
In1 N1 C5 C6 -1.7(8) . . . . ?
C3 C4 C5 N1 -1.0(11) . . . . ?
C3 C4 C5 C6 -179.3(7) . . . . ?
C10 N2 C6 C7 -0.8(11) . . . . ?
In1 N2 C6 C7 -178.0(5) . . . . ?
C10 N2 C6 C5 -179.9(6) . . . . ?
In1 N2 C6 C5 2.9(8) . . . . ?
N1 C5 C6 N2 -0.8(10) . . . . ?
C4 C5 C6 N2 177.5(7) . . . . ?
N1 C5 C6 C7 -180.0(7) . . . . ?
C4 C5 C6 C7 -1.6(12) . . . . ?
N2 C6 C7 C8 -1.5(11) . . . . ?
C5 C6 C7 C8 177.6(7) . . . . ?
C6 C7 C8 C9 1.6(11) . . . . ?
C7 C8 C9 C10 0.4(11) . . . . ?
C6 N2 C10 C9 2.9(11) . . . . ?
In1 N2 C10 C9 179.9(5) . . . . ?
C8 C9 C10 N2 -2.7(11) . . . . ?
C15 N3 C11 C12 0.2(11) . . . . ?
In2 N3 C11 C12 177.6(5) . . . . ?
N3 C11 C12 C13 -0.4(11) . . . . ?
C11 C12 C13 C14 1.3(11) . . . . ?
C12 C13 C14 C15 -2.0(12) . . . . ?
C11 N3 C15 C14 -1.0(11) . . . . ?
In2 N3 C15 C14 -178.6(5) . . . . ?
C11 N3 C15 C16 179.9(6) . . . . ?
In2 N3 C15 C16 2.3(8) . . . . ?
C13 C14 C15 N3 1.9(11) . . . . ?
C13 C14 C15 C16 -179.1(7) . . . . ?
C20 N4 C16 C17 0.8(11) . . . . ?
In2 N4 C16 C17 -179.0(6) . . . . ?
C20 N4 C16 C15 -179.2(6) . . . . ?
In2 N4 C16 C15 1.0(8) . . . . ?
N3 C15 C16 N4 -2.2(10) . . . . ?
C14 C15 C16 N4 178.7(7) . . . . ?
N3 C15 C16 C17 177.8(7) . . . . ?
C14 C15 C16 C17 -1.2(12) . . . . ?
N4 C16 C17 C18 -0.6(12) . . . . ?
C15 C16 C17 C18 179.4(7) . . . . ?
C16 C17 C18 C19 0.1(12) . . . . ?
C17 C18 C19 C20 0.1(11) . . . . ?
C16 N4 C20 C19 -0.6(11) . . . . ?
In2 N4 C20 C19 179.2(5) . . . . ?
C18 C19 C20 N4 0.2(11) . . . . ?
C24 N5 C21 C22 -57.7(6) . . . . ?
C23 N6 C22 C21 -56.9(6) . . . . ?
N5 C21 C22 N6 56.8(7) . . . . ?
C22 N6 C23 C24 58.7(6) . . . . ?
N6 C23 C24 N5 -58.0(6) . . . . ?
N6 C23 C24 C25 -177.9(4) . . . . ?
C21 N5 C24 C23 57.5(6) . . . . ?
C21 N5 C24 C25 178.0(5) . . . . ?
C29 N7 C26 C27 -60.6(7) . . . . ?
C28 N8 C27 C26 -54.9(7) . . . . ?
N7 C26 C27 N8 56.7(8) . . . . ?
C27 N8 C28 C29 56.3(7) . . . . ?
C26 N7 C29 C28 60.4(7) . . . . ?
C26 N7 C29 C30 -176.2(5) . . . . ?
N8 C28 C29 N7 -57.9(8) . . . . ?
N8 C28 C29 C30 178.7(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 H1A Cl1 0.95 2.93 3.631(7) 131.9 1_455 yes
C1 H1A Cl2 0.95 2.80 3.466(8) 127.8 . yes
C9 H9A Cl8 0.95 2.97 3.550(7) 120.9 1_646 yes
C10 H10A Cl3 0.95 2.78 3.450(7) 128.2 . yes
C11 H11A Cl7 0.95 2.89 3.540(8) 127.0 . yes
C19 H19A Cl1 0.95 2.98 3.587(9) 123.3 1_554 yes
C20 H20A Cl6 0.95 2.78 3.441(8) 127.4 . yes
N5 H5A Cl5 0.948(19) 2.46(5) 3.186(5) 134(5) . yes
N5 H5A Cl7 0.948(19) 2.87(5) 3.600(5) 134(5) . yes
N5 H5B Cl10 0.948(19) 2.18(2) 3.106(5) 164(5) 1_455 yes
N6 H6A Cl1 0.951(19) 2.41(4) 3.202(5) 141(5) 1_455 yes
N6 H6A Cl3 0.951(19) 2.95(5) 3.519(5) 119(4) 1_455 yes
N6 H6B Cl9 0.951(19) 2.20(3) 3.103(5) 159(5) . yes
C23 H23A Cl1 0.99 2.97 3.484(6) 113.1 1_455 yes
C23 H23A Cl2 0.99 2.96 3.480(6) 113.7 1_455 yes
C24 H24A Cl9 1.00 2.70 3.494(6) 136.7 . yes
C25 H25A Cl6 0.98 2.81 3.391(5) 119.0 1_455 yes
C25 H25C Cl9 0.98 2.76 3.561(6) 138.8 1_455 yes
N7 H7C Cl7 0.948(19) 2.89(5) 3.574(7) 130(5) 1_545 yes
N7 H7C Cl8 0.948(19) 2.50(4) 3.283(7) 140(5) 1_545 yes
N7 H7D Cl9 0.950(19) 2.10(3) 3.027(6) 164(6) . yes
N8 H8C Cl4 0.949(19) 2.25(3) 3.166(6) 163(6) . yes
N8 H8D Cl10 0.949(19) 2.12(3) 3.036(6) 162(5) 1_545 yes
C26 H26B Cl3 0.99 2.93 3.434(8) 112.3 1_455 yes
C26 H26A Cl7 0.99 2.84 3.411(8) 117.4 1_545 yes
C27 H27B Cl6 0.99 2.96 3.824(8) 145.8 1_545 yes
C27 H27B Cl7 0.99 2.87 3.550(9) 126.3 1_545 yes
C28 H28A Cl6 0.99 2.79 3.701(8) 152.5 1_545 yes
C28 H28A Cl7 0.99 2.84 3.366(8) 114.3 1_645 yes
C28 H28B Cl3 0.99 2.82 3.383(8) 116.4 . yes
C29 H29A Cl3 1.00 2.75 3.439(8) 126.2 . yes
C30 H30A Cl9 0.98 2.90 3.775(6) 149.1 1_655 yes
C30 H30C Cl8 0.98 2.77 3.505(6) 131.9 1_545 yes

_refine_diff_density_max         1.224
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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 2488489'
loop_
_audit_author_name
_audit_author_address
'XiaoYing Huang'
; Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2025-09-16 deposited with the CCDC.	2026-02-16 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            'C15 H22 Cl5 In N4'
_chemical_formula_weight         550.43

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           1
_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'

_cell_length_a                   6.8432(2)
_cell_length_b                   11.9451(3)
_cell_length_c                   12.7802(3)
_cell_angle_alpha                94.182(2)
_cell_angle_beta                 90.902(2)
_cell_angle_gamma                93.030(2)
_cell_volume                     1040.25(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15491
_cell_measurement_theta_min      1.7180
_cell_measurement_theta_max      30.7720

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_F_000             548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.785
_shelx_estimated_absorpt_T_min   0.717
_shelx_estimated_absorpt_T_max   0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23573
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.598
_diffrn_reflns_theta_max         30.717
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.742
_diffrn_reflns_point_group_measured_fraction_full 0.947
_reflns_number_total             9596
_reflns_number_gt                8591
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.741
_reflns_Friedel_fraction_max     0.631
_reflns_Friedel_fraction_full    0.894

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0527P)²+0.2593P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.05(3)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         9596
_refine_ls_number_parameters     478
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0916
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.036
_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 0.18633(5) 0.58908(3) 0.20398(3) 0.01205(13) Uani 1 1 d . . . . .
Cl1 Cl -0.0312(3) 0.41071(17) 0.19138(19) 0.0156(4) Uani 1 1 d . . . . .
Cl2 Cl 0.4210(3) 0.51950(19) 0.32798(19) 0.0185(5) Uani 1 1 d . . . . .
Cl3 Cl -0.0335(3) 0.67716(18) 0.33260(18) 0.0177(5) Uani 1 1 d . . . . .
Cl4 Cl 0.3879(3) 0.77272(17) 0.19466(18) 0.0166(5) Uani 1 1 d . . . . .
N1 N 0.3459(12) 0.5249(6) 0.0607(6) 0.0149(16) Uani 1 1 d . . . . .
N2 N 0.0140(11) 0.6376(6) 0.0630(6) 0.0145(15) Uani 1 1 d . . . . .
C1 C 0.5124(12) 0.4730(6) 0.0632(7) 0.0126(17) Uani 1 1 d . . . . .
H1A H 0.570971 0.463750 0.129693 0.015 Uiso 1 1 calc R U . . .
C2 C 0.6058(13) 0.4314(7) -0.0263(8) 0.0161(18) Uani 1 1 d . . . . .
H2A H 0.724052 0.393562 -0.021967 0.019 Uiso 1 1 calc R U . . .
C3 C 0.5182(15) 0.4477(8) -0.1220(8) 0.022(2) Uani 1 1 d . . . . .
H3A H 0.576828 0.420731 -0.185116 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3466(15) 0.5028(8) -0.1265(8) 0.021(2) Uani 1 1 d . . . . .
H4A H 0.288107 0.514655 -0.192402 0.025 Uiso 1 1 calc R U . . .
C5 C 0.2597(13) 0.5411(7) -0.0337(7) 0.0146(18) Uani 1 1 d . . . . .
C6 C 0.0760(13) 0.6026(7) -0.0319(7) 0.0165(18) Uani 1 1 d . . . . .
C7 C -0.0249(15) 0.6254(8) -0.1225(7) 0.022(2) Uani 1 1 d . . . . .
H7A H 0.021463 0.600498 -0.189417 0.027 Uiso 1 1 calc R U . . .
C8 C -0.1928(14) 0.6843(7) -0.1147(8) 0.020(2) Uani 1 1 d . . . . .
H8A H -0.262932 0.699616 -0.176331 0.024 Uiso 1 1 calc R U . . .
C9 C -0.2589(15) 0.7209(7) -0.0171(7) 0.0180(19) Uani 1 1 d . . . . .
H9A H -0.372203 0.763304 -0.010139 0.022 Uiso 1 1 calc R U . . .
C10 C -0.1528(12) 0.6934(7) 0.0708(7) 0.0131(17) Uani 1 1 d . . . . .
H10A H -0.199552 0.714612 0.138634 0.016 Uiso 1 1 calc R U . . .
In2 In 0.65363(5) 0.06268(3) 0.79270(3) 0.01354(13) Uani 1 1 d . . . . .
Cl5 Cl 0.8599(4) 0.24535(18) 0.79569(18) 0.0169(5) Uani 1 1 d . . . . .
Cl6 Cl 0.4032(3) 0.11507(19) 0.67036(19) 0.0194(5) Uani 1 1 d . . . . .
Cl7 Cl 0.8658(4) -0.0218(2) 0.6591(2) 0.0212(5) Uani 1 1 d . . . . .
Cl8 Cl 0.4685(3) -0.12283(17) 0.81160(19) 0.0177(5) Uani 1 1 d . . . . .
N3 N 0.8374(11) 0.0228(6) 0.9341(6) 0.0149(16) Uani 1 1 d . . . . .
N4 N 0.5000(11) 0.1312(6) 0.9383(6) 0.0139(16) Uani 1 1 d . . . . .
C11 C 1.0002(14) -0.0325(7) 0.9266(8) 0.0184(19) Uani 1 1 d . . . . .
H11A H 1.047405 -0.054028 0.858972 0.022 Uiso 1 1 calc R U . . .
C12 C 1.1033(13) -0.0598(7) 1.0142(8) 0.0174(19) Uani 1 1 d . U . . .
H12A H 1.219396 -0.099653 1.006926 0.021 Uiso 1 1 calc R U . . .
C13 C 1.0349(15) -0.0284(7) 1.1124(8) 0.021(2) Uani 1 1 d . . . . .
H13A H 1.101367 -0.048073 1.173640 0.025 Uiso 1 1 calc R U . . .
C14 C 0.8668(14) 0.0327(7) 1.1205(8) 0.020(2) Uani 1 1 d . . . . .
H14A H 0.822229 0.058641 1.187518 0.024 Uiso 1 1 calc R U . . .
C15 C 0.7651(14) 0.0556(7) 1.0306(7) 0.0160(19) Uani 1 1 d . . . . .
C16 C 0.5832(14) 0.1173(7) 1.0317(8) 0.0175(19) Uani 1 1 d . . . . .
C17 C 0.4966(14) 0.1570(7) 1.1236(8) 0.0195(19) Uani 1 1 d . . . . .
H17A H 0.554938 0.145002 1.189471 0.023 Uiso 1 1 calc R U . . .
C18 C 0.3253(14) 0.2141(7) 1.1199(8) 0.0183(19) Uani 1 1 d . . . . .
H18A H 0.267568 0.243524 1.182490 0.022 Uiso 1 1 calc R U . . .
C19 C 0.2402(15) 0.2271(7) 1.0218(8) 0.020(2) Uani 1 1 d . . . . .
H19A H 0.121293 0.264103 1.016557 0.025 Uiso 1 1 calc R U . . .
C20 C 0.3309(14) 0.1856(7) 0.9324(8) 0.018(2) Uani 1 1 d . . . . .
H20A H 0.274043 0.195123 0.865535 0.021 Uiso 1 1 calc R U . . .
Cl9 Cl 0.6718(3) 0.55312(17) 0.62487(17) 0.0216(4) Uani 1 1 d . . . . .
Cl10 Cl 0.1811(5) 0.1290(2) 0.3714(2) 0.0438(8) Uani 1 1 d . . . . .
N5 N 0.9491(10) 0.2465(5) 0.5524(5) 0.0157(12) Uani 1 1 d D . . . .
H5A H 0.965(13) 0.210(6) 0.615(4) 0.019 Uiso 1 1 d D U . . .
H5B H 1.026(10) 0.201(6) 0.508(5) 0.019 Uiso 1 1 d D U . . .
N6 N 0.8103(10) 0.4174(5) 0.4261(5) 0.0184(13) Uani 1 1 d D . . . .
H6A H 0.833(12) 0.431(7) 0.355(3) 0.022 Uiso 1 1 d D U . . .
H6B H 0.720(9) 0.454(6) 0.471(5) 0.022 Uiso 1 1 d D U . . .
C21 C 0.7413(12) 0.2446(6) 0.5142(6) 0.0240(17) Uani 1 1 d . . . . .
H21A H 0.662153 0.284582 0.567751 0.029 Uiso 1 1 calc R U . . .
H21B H 0.688016 0.165804 0.504292 0.029 Uiso 1 1 calc R U . . .
C22 C 0.7248(12) 0.2993(6) 0.4125(6) 0.0223(16) Uani 1 1 d . . . . .
H22A H 0.795506 0.256283 0.357272 0.027 Uiso 1 1 calc R U . . .
H22B H 0.585563 0.299330 0.390356 0.027 Uiso 1 1 calc R U . . .
C23 C 1.0187(11) 0.4192(6) 0.4630(6) 0.0172(14) Uani 1 1 d . . . . .
H23A H 1.072640 0.497920 0.472039 0.021 Uiso 1 1 calc R U . . .
H23B H 1.096589 0.378337 0.409566 0.021 Uiso 1 1 calc R U . . .
C24 C 1.0352(11) 0.3654(6) 0.5657(6) 0.0167(14) Uani 1 1 d . . . . .
H24A H 0.961059 0.408920 0.620250 0.020 Uiso 1 1 calc R U . . .
C25 C 1.2497(11) 0.3656(6) 0.6006(6) 0.0249(15) Uani 1 1 d . . . . .
H25A H 1.258177 0.336087 0.670027 0.037 Uiso 1 1 calc R U . . .
H25B H 1.307647 0.442589 0.604170 0.037 Uiso 1 1 calc R U . . .
H25C H 1.320792 0.318158 0.550102 0.037 Uiso 1 1 calc R U . . .
N7 N 0.4956(11) 0.7685(6) 0.5694(6) 0.0175(15) Uani 1 1 d D . . . .
H7C H 0.519(13) 0.829(5) 0.622(4) 0.021 Uiso 1 1 d D U . . .
H7D H 0.543(13) 0.705(5) 0.601(6) 0.021 Uiso 1 1 d D U . . .
N8 N 0.3253(12) 0.9013(6) 0.4165(7) 0.0225(17) Uani 1 1 d D . . . .
H8C H 0.319(14) 0.851(5) 0.356(4) 0.027 Uiso 1 1 d D U . . .
H8D H 0.286(13) 0.976(3) 0.415(7) 0.027 Uiso 1 1 d D U . . .
C26 C 0.6071(12) 0.8043(7) 0.4768(7) 0.0172(17) Uani 1 1 d . . . . .
H26A H 0.590056 0.745045 0.418569 0.021 Uiso 1 1 calc R U . . .
H26B H 0.748161 0.813492 0.495645 0.021 Uiso 1 1 calc R U . . .
C27 C 0.5393(15) 0.9124(8) 0.4411(8) 0.022(2) Uani 1 1 d . . . . .
H27A H 0.566641 0.973454 0.496852 0.027 Uiso 1 1 calc R U . . .
H27B H 0.611342 0.932146 0.377844 0.027 Uiso 1 1 calc R U . . .
C28 C 0.2095(14) 0.8636(7) 0.5071(8) 0.0196(18) Uani 1 1 d . . . . .
H28A H 0.069254 0.853509 0.486454 0.024 Uiso 1 1 calc R U . . .
H28B H 0.223021 0.921763 0.566433 0.024 Uiso 1 1 calc R U . . .
C29 C 0.2815(13) 0.7535(7) 0.5411(7) 0.0168(18) Uani 1 1 d . . . . .
H29A H 0.265859 0.696482 0.479897 0.020 Uiso 1 1 calc R U . . .
C30 C 0.1669(11) 0.7092(6) 0.6306(6) 0.0238(14) Uani 1 1 d . . . . .
H30A H 0.033200 0.686293 0.606288 0.036 Uiso 1 1 calc R U . . .
H30B H 0.162754 0.768209 0.687876 0.036 Uiso 1 1 calc R U . . .
H30C H 0.230148 0.644281 0.655886 0.036 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 2.254(8) . ?
In1 N2 2.266(8) . ?
In1 Cl2 2.456(2) . ?
In1 Cl3 2.463(2) . ?
In1 Cl1 2.527(2) . ?
In1 Cl4 2.540(2) . ?
N1 C1 1.326(11) . ?
N1 C5 1.365(11) . ?
N2 C6 1.336(12) . ?
N2 C10 1.353(11) . ?
C1 C2 1.393(13) . ?
C1 H1A 0.9500 . ?
C2 C3 1.384(13) . ?
C2 H2A 0.9500 . ?
C3 C4 1.378(14) . ?
C3 H3A 0.9500 . ?
C4 C5 1.393(14) . ?
C4 H4A 0.9500 . ?
C5 C6 1.489(12) . ?
C6 C7 1.390(13) . ?
C7 C8 1.380(13) . ?
C7 H7A 0.9500 . ?
C8 C9 1.382(15) . ?
C8 H8A 0.9500 . ?
C9 C10 1.397(12) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
In2 N4 2.273(8) . ?
In2 N3 2.279(7) . ?
In2 Cl6 2.438(2) . ?
In2 Cl7 2.454(3) . ?
In2 Cl8 2.523(2) . ?
In2 Cl5 2.533(2) . ?
N3 C11 1.326(12) . ?
N3 C15 1.374(13) . ?
N4 C16 1.340(12) . ?
N4 C20 1.360(11) . ?
C11 C12 1.382(13) . ?
C11 H11A 0.9500 . ?
C12 C13 1.379(15) . ?
C12 H12A 0.9500 . ?
C13 C14 1.396(14) . ?
C13 H13A 0.9500 . ?
C14 C15 1.385(13) . ?
C14 H14A 0.9500 . ?
C15 C16 1.480(13) . ?
C16 C17 1.387(15) . ?
C17 C18 1.389(13) . ?
C17 H17A 0.9500 . ?
C18 C19 1.397(14) . ?
C18 H18A 0.9500 . ?
C19 C20 1.382(14) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
N5 C21 1.495(10) . ?
N5 C24 1.506(8) . ?
N5 H5A 0.95(3) . ?
N5 H5B 0.95(3) . ?
N6 C23 1.494(9) . ?
N6 C22 1.495(9) . ?
N6 H6A 0.95(3) . ?
N6 H6B 0.95(3) . ?
C21 C22 1.502(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.507(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.527(10) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N7 C26 1.494(11) . ?
N7 C29 1.502(11) . ?
N7 H7C 0.95(3) . ?
N7 H7D 0.95(3) . ?
N8 C27 1.490(13) . ?
N8 C28 1.496(12) . ?
N8 H8C 0.95(3) . ?
N8 H8D 0.95(3) . ?
C26 C27 1.495(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.519(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.509(11) . ?
C29 H29A 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
N1 In1 N2 73.4(3) . . ?
N1 In1 Cl2 94.2(2) . . ?
N2 In1 Cl2 167.5(2) . . ?
N1 In1 Cl3 167.55(19) . . ?
N2 In1 Cl3 94.2(2) . . ?
Cl2 In1 Cl3 98.23(8) . . ?
N1 In1 Cl1 89.7(2) . . ?
N2 In1 Cl1 85.94(19) . . ?
Cl2 In1 Cl1 94.44(8) . . ?
Cl3 In1 Cl1 90.48(8) . . ?
N1 In1 Cl4 86.99(19) . . ?
N2 In1 Cl4 87.18(19) . . ?
Cl2 In1 Cl4 91.97(8) . . ?
Cl3 In1 Cl4 91.44(8) . . ?
Cl1 In1 Cl4 172.98(8) . . ?
C1 N1 C5 119.6(8) . . ?
C1 N1 In1 124.5(6) . . ?
C5 N1 In1 115.9(6) . . ?
C6 N2 C10 119.3(8) . . ?
C6 N2 In1 117.3(6) . . ?
C10 N2 In1 123.3(6) . . ?
N1 C1 C2 123.5(8) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C3 C2 C1 116.8(8) . . ?
C3 C2 H2A 121.6 . . ?
C1 C2 H2A 121.6 . . ?
C4 C3 C2 120.7(10) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 119.5(9) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
N1 C5 C4 119.9(8) . . ?
N1 C5 C6 117.3(8) . . ?
C4 C5 C6 122.8(8) . . ?
N2 C6 C7 121.0(8) . . ?
N2 C6 C5 116.0(8) . . ?
C7 C6 C5 122.9(9) . . ?
C8 C7 C6 119.7(9) . . ?
C8 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
C7 C8 C9 119.9(9) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C8 C9 C10 117.5(9) . . ?
C8 C9 H9A 121.2 . . ?
C10 C9 H9A 121.2 . . ?
N2 C10 C9 122.4(9) . . ?
N2 C10 H10A 118.8 . . ?
C9 C10 H10A 118.8 . . ?
N4 In2 N3 73.0(3) . . ?
N4 In2 Cl6 94.7(2) . . ?
N3 In2 Cl6 167.4(2) . . ?
N4 In2 Cl7 169.2(2) . . ?
N3 In2 Cl7 96.3(2) . . ?
Cl6 In2 Cl7 96.11(9) . . ?
N4 In2 Cl8 87.75(19) . . ?
N3 In2 Cl8 86.55(19) . . ?
Cl6 In2 Cl8 90.38(8) . . ?
Cl7 In2 Cl8 91.96(8) . . ?
N4 In2 Cl5 89.05(19) . . ?
N3 In2 Cl5 86.34(18) . . ?
Cl6 In2 Cl5 96.32(8) . . ?
Cl7 In2 Cl5 89.97(8) . . ?
Cl8 In2 Cl5 172.79(8) . . ?
C11 N3 C15 120.6(8) . . ?
C11 N3 In2 123.5(7) . . ?
C15 N3 In2 115.8(6) . . ?
C16 N4 C20 120.4(8) . . ?
C16 N4 In2 117.5(6) . . ?
C20 N4 In2 122.1(7) . . ?
N3 C11 C12 122.0(10) . . ?
N3 C11 H11A 119.0 . . ?
C12 C11 H11A 119.0 . . ?
C13 C12 C11 119.0(9) . . ?
C13 C12 H12A 120.5 . . ?
C11 C12 H12A 120.5 . . ?
C12 C13 C14 119.1(9) . . ?
C12 C13 H13A 120.4 . . ?
C14 C13 H13A 120.4 . . ?
C15 C14 C13 119.9(10) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
N3 C15 C14 119.3(9) . . ?
N3 C15 C16 117.0(8) . . ?
C14 C15 C16 123.6(9) . . ?
N4 C16 C17 120.4(9) . . ?
N4 C16 C15 116.6(9) . . ?
C17 C16 C15 123.0(8) . . ?
C16 C17 C18 120.5(9) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C17 C18 C19 118.2(9) . . ?
C17 C18 H18A 120.9 . . ?
C19 C18 H18A 120.9 . . ?
C20 C19 C18 119.3(9) . . ?
C20 C19 H19A 120.4 . . ?
C18 C19 H19A 120.4 . . ?
N4 C20 C19 121.2(9) . . ?
N4 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C21 N5 C24 110.4(6) . . ?
C21 N5 H5A 114(5) . . ?
C24 N5 H5A 110(5) . . ?
C21 N5 H5B 112(5) . . ?
C24 N5 H5B 111(5) . . ?
H5A N5 H5B 99(7) . . ?
C23 N6 C22 110.5(6) . . ?
C23 N6 H6A 98(5) . . ?
C22 N6 H6A 100(5) . . ?
C23 N6 H6B 118(5) . . ?
C22 N6 H6B 103(5) . . ?
H6A N6 H6B 126(7) . . ?
N5 C21 C22 111.4(6) . . ?
N5 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
N5 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
N6 C22 C21 109.7(6) . . ?
N6 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
N6 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
N6 C23 C24 111.0(6) . . ?
N6 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
N6 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
N5 C24 C23 109.3(6) . . ?
N5 C24 C25 109.8(6) . . ?
C23 C24 C25 110.1(6) . . ?
N5 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 N7 C29 109.6(7) . . ?
C26 N7 H7C 105(5) . . ?
C29 N7 H7C 111(6) . . ?
C26 N7 H7D 115(5) . . ?
C29 N7 H7D 112(6) . . ?
H7C N7 H7D 104(7) . . ?
C27 N8 C28 112.1(7) . . ?
C27 N8 H8C 102(6) . . ?
C28 N8 H8C 115(5) . . ?
C27 N8 H8D 105(6) . . ?
C28 N8 H8D 100(5) . . ?
H8C N8 H8D 122(8) . . ?
N7 C26 C27 111.5(7) . . ?
N7 C26 H26A 109.3 . . ?
C27 C26 H26A 109.3 . . ?
N7 C26 H26B 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
N8 C27 C26 110.0(7) . . ?
N8 C27 H27A 109.7 . . ?
C26 C27 H27A 109.7 . . ?
N8 C27 H27B 109.7 . . ?
C26 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
N8 C28 C29 110.2(8) . . ?
N8 C28 H28A 109.6 . . ?
C29 C28 H28A 109.6 . . ?
N8 C28 H28B 109.6 . . ?
C29 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
N7 C29 C30 110.8(7) . . ?
N7 C29 C28 109.4(7) . . ?
C30 C29 C28 112.8(7) . . ?
N7 C29 H29A 107.9 . . ?
C30 C29 H29A 107.9 . . ?
C28 C29 H29A 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
C5 N1 C1 C2 -1.0(12) . . . . ?
In1 N1 C1 C2 178.2(6) . . . . ?
N1 C1 C2 C3 0.9(12) . . . . ?
C1 C2 C3 C4 0.0(13) . . . . ?
C2 C3 C4 C5 -0.8(14) . . . . ?
C1 N1 C5 C4 0.1(13) . . . . ?
In1 N1 C5 C4 -179.2(6) . . . . ?
C1 N1 C5 C6 -178.4(7) . . . . ?
In1 N1 C5 C6 2.3(10) . . . . ?
C3 C4 C5 N1 0.8(14) . . . . ?
C3 C4 C5 C6 179.2(8) . . . . ?
C10 N2 C6 C7 1.9(13) . . . . ?
In1 N2 C6 C7 177.8(7) . . . . ?
C10 N2 C6 C5 -179.5(7) . . . . ?
In1 N2 C6 C5 -3.5(10) . . . . ?
N1 C5 C6 N2 0.8(12) . . . . ?
C4 C5 C6 N2 -177.7(8) . . . . ?
N1 C5 C6 C7 179.4(8) . . . . ?
C4 C5 C6 C7 1.0(15) . . . . ?
N2 C6 C7 C8 -0.5(14) . . . . ?
C5 C6 C7 C8 -179.1(9) . . . . ?
C6 C7 C8 C9 0.5(15) . . . . ?
C7 C8 C9 C10 -1.7(14) . . . . ?
C6 N2 C10 C9 -3.2(13) . . . . ?
In1 N2 C10 C9 -178.9(6) . . . . ?
C8 C9 C10 N2 3.1(13) . . . . ?
C15 N3 C11 C12 0.2(13) . . . . ?
In2 N3 C11 C12 -176.9(6) . . . . ?
N3 C11 C12 C13 -0.1(13) . . . . ?
C11 C12 C13 C14 -1.7(13) . . . . ?
C12 C13 C14 C15 3.6(13) . . . . ?
C11 N3 C15 C14 1.6(12) . . . . ?
In2 N3 C15 C14 179.0(6) . . . . ?
C11 N3 C15 C16 179.7(7) . . . . ?
In2 N3 C15 C16 -2.9(9) . . . . ?
C13 C14 C15 N3 -3.5(12) . . . . ?
C13 C14 C15 C16 178.5(8) . . . . ?
C20 N4 C16 C17 0.8(13) . . . . ?
In2 N4 C16 C17 -179.8(6) . . . . ?
C20 N4 C16 C15 179.0(7) . . . . ?
In2 N4 C16 C15 -1.6(10) . . . . ?
N3 C15 C16 N4 3.0(12) . . . . ?
C14 C15 C16 N4 -178.9(7) . . . . ?
N3 C15 C16 C17 -178.8(8) . . . . ?
C14 C15 C16 C17 -0.8(14) . . . . ?
N4 C16 C17 C18 -1.6(13) . . . . ?
C15 C16 C17 C18 -179.7(8) . . . . ?
C16 C17 C18 C19 2.0(13) . . . . ?
C17 C18 C19 C20 -1.6(13) . . . . ?
C16 N4 C20 C19 -0.3(13) . . . . ?
In2 N4 C20 C19 -179.7(6) . . . . ?
C18 C19 C20 N4 0.7(13) . . . . ?
C24 N5 C21 C22 57.7(8) . . . . ?
C23 N6 C22 C21 57.5(8) . . . . ?
N5 C21 C22 N6 -57.4(8) . . . . ?
C22 N6 C23 C24 -58.8(8) . . . . ?
C21 N5 C24 C23 -57.0(7) . . . . ?
C21 N5 C24 C25 -177.8(6) . . . . ?
N6 C23 C24 N5 57.9(8) . . . . ?
N6 C23 C24 C25 178.6(6) . . . . ?
C29 N7 C26 C27 59.4(9) . . . . ?
C28 N8 C27 C26 55.3(9) . . . . ?
N7 C26 C27 N8 -56.7(10) . . . . ?
C27 N8 C28 C29 -56.4(9) . . . . ?
C26 N7 C29 C30 175.9(6) . . . . ?
C26 N7 C29 C28 -59.1(9) . . . . ?
N8 C28 C29 N7 57.7(9) . . . . ?
N8 C28 C29 C30 -178.5(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
_geom_hbond_publ_flag
C1 H1A Cl1 0.95 2.94 3.641(9) 132.0 1_655 yes
C1 H1A Cl2 0.95 2.80 3.461(10) 127.7 . yes
C9 H9A Cl8 0.95 2.96 3.548(9) 121.4 1_464 yes
C10 H10A Cl3 0.95 2.79 3.453(9) 128.0 . yes
C11 H11A Cl7 0.95 2.88 3.540(10) 127.2 . yes
C19 H19A Cl1 0.95 2.97 3.581(11) 123.0 1_556 yes
C20 H20A Cl6 0.95 2.78 3.443(10) 127.6 . yes
N5 H5A Cl5 0.95(3) 2.44(6) 3.179(7) 135(7) . yes
N5 H5A Cl7 0.95(3) 2.91(6) 3.594(6) 130(6) . yes
N5 H5B Cl10 0.95(3) 2.20(3) 3.118(7) 164(7) 1_655 yes
N6 H6A Cl1 0.95(3) 2.30(4) 3.203(7) 157(7) 1_655 yes
N6 H6B Cl9 0.95(3) 2.26(5) 3.101(7) 147(7) . yes
C21 H21B Cl6 0.99 2.98 3.456(8) 110.9 . yes
C23 H23B Cl1 0.99 2.97 3.477(8) 113.1 1_655 yes
C23 H23B Cl2 0.99 2.97 3.478(8) 113.3 1_655 yes
C24 H24A Cl9 1.00 2.69 3.491(8) 137.2 . yes
C25 H25A Cl6 0.98 2.87 3.398(7) 114.7 1_655 yes
C25 H25B Cl9 0.98 2.76 3.556(8) 139.0 1_655 yes
N7 H7C Cl7 0.95(3) 2.91(7) 3.582(8) 129(6) 1_565 yes
N7 H7C Cl8 0.95(3) 2.49(5) 3.280(8) 141(6) 1_565 yes
N7 H7D Cl9 0.95(3) 2.10(4) 3.024(7) 163(7) . yes
N8 H8C Cl4 0.95(3) 2.26(4) 3.171(9) 160(8) . yes
N8 H8D Cl10 0.95(3) 2.11(3) 3.033(8) 165(8) 1_565 yes
C26 H26A Cl3 0.99 2.95 3.447(9) 112.4 1_655 yes
C26 H26B Cl7 0.99 2.84 3.414(9) 117.7 1_565 yes
C27 H27A Cl6 0.99 2.96 3.821(11) 146.0 1_565 yes
C27 H27A Cl7 0.99 2.89 3.560(11) 126.0 1_565 yes
C28 H28A Cl3 0.99 2.83 3.386(10) 116.4 . yes
C28 H28B Cl6 0.99 2.80 3.703(10) 152.6 1_565 yes
C28 H28B Cl7 0.99 2.83 3.358(10) 114.4 1_465 yes
C29 H29A Cl3 1.00 2.75 3.441(9) 126.6 . yes
C30 H30A Cl9 0.98 2.89 3.776(7) 150.7 1_455 yes
C30 H30B Cl8 0.98 2.81 3.517(8) 129.9 1_565 yes

_refine_diff_density_max         1.669
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.136

