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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2257310'
loop_
_audit_author_name
_audit_author_address
'Fu Lizhi'
;Central South University
China
;
_audit_update_record             
;
2024-08-06 deposited with the CCDC.	2024-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H19 In N6, C H2 Cl2'
_chemical_formula_sum            'C28 H21 Cl2 In N6'
_chemical_formula_weight         627.23

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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   9.8970(6)
_cell_length_b                   13.8181(9)
_cell_length_c                   19.8826(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.115(4)
_cell_angle_gamma                90
_cell_volume                     2684.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6445
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      21.55

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    1.108
_shelx_estimated_absorpt_T_min   0.725
_shelx_estimated_absorpt_T_max   0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4968
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21703
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.802
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5863
_reflns_number_gt                3207
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0083P)²+0.0446P] 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         5863
_refine_ls_number_parameters     516
_refine_ls_number_restraints     820
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0429
_refine_ls_wR_factor_gt          0.0384
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      0.985
_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
C1 C 0.3834(3) 0.8546(2) 0.10873(13) 0.0682(8) Uani 1 1 d . . . . .
C2 C 0.4694(4) 0.9298(2) 0.09459(14) 0.0940(10) Uani 1 1 d . . . . .
H2 H 0.4345 0.9851 0.0715 0.113 Uiso 1 1 calc R U . . .
C3 C 0.6083(4) 0.9186(3) 0.11638(19) 0.1129(13) Uani 1 1 d . U . . .
H3 H 0.6669 0.9679 0.1075 0.135 Uiso 1 1 calc R U . . .
C4 C 0.6631(3) 0.8381(3) 0.15037(16) 0.0990(11) Uani 1 1 d . U . . .
H4 H 0.7568 0.8330 0.1651 0.119 Uiso 1 1 calc R U . . .
C5 C 0.5745(3) 0.7644(3) 0.16229(14) 0.0720(8) Uani 1 1 d . . . . .
C6 C 0.2352(3) 0.8519(2) 0.09372(13) 0.0661(7) Uani 1 1 d . . . . .
C7 C 0.1391(4) 0.9165(2) 0.06337(14) 0.0851(9) Uani 1 1 d . . . . .
H7 H 0.1556 0.9767 0.0453 0.102 Uiso 1 1 calc R U . . .
C8 C 0.0127(4) 0.8744(3) 0.06494(15) 0.0939(10) Uani 1 1 d . . . . .
H8 H -0.0723 0.9009 0.0480 0.113 Uiso 1 1 calc R U . . .
C9 C 0.0361(3) 0.7868(2) 0.09587(14) 0.0828(9) Uani 1 1 d . . . . .
H9 H -0.0318 0.7434 0.1033 0.099 Uiso 1 1 calc R U . . .
C10 C 0.6092(3) 0.6756(3) 0.19666(14) 0.0730(8) Uani 1 1 d . . . . .
C11 C 0.7317(3) 0.6346(3) 0.22783(15) 0.0996(11) Uani 1 1 d . . . . .
H11 H 0.8183 0.6618 0.2302 0.119 Uiso 1 1 calc R U . . .
C12 C 0.7016(4) 0.5462(3) 0.25466(16) 0.1098(12) Uani 1 1 d . . . . .
H12 H 0.7636 0.5029 0.2783 0.132 Uiso 1 1 calc R U . . .
C13 C 0.5618(3) 0.5350(2) 0.23937(14) 0.0891(9) Uani 1 1 d . . . . .
H13 H 0.5134 0.4817 0.2514 0.107 Uiso 1 1 calc R U . . .
C28A C 0.6535(5) 0.7752(3) 0.8778(3) 0.136(2) Uani 0.867(4) 1 d D U P A 1
H28A H 0.6240 0.8285 0.8472 0.163 Uiso 0.867(4) 1 calc R U P A 1
H28B H 0.7517 0.7685 0.8803 0.163 Uiso 0.867(4) 1 calc R U P A 1
Cl1A Cl 0.57728(18) 0.67271(14) 0.84493(10) 0.1372(7) Uani 0.867(4) 1 d D U P A
1
Cl2A Cl 0.6174(3) 0.80374(9) 0.95953(7) 0.1686(9) Uani 0.867(4) 1 d D U P A 1
C28Z C 0.591(3) 0.7910(17) 0.886(2) 0.151(7) Uani 0.133(4) 1 d D U P A 2
H28C H 0.5199 0.8288 0.9017 0.181 Uiso 0.133(4) 1 calc R U P A 2
H28D H 0.5964 0.8099 0.8395 0.181 Uiso 0.133(4) 1 calc R U P A 2
Cl1Z Cl 0.5515(12) 0.6685(10) 0.8884(9) 0.173(5) Uani 0.133(4) 1 d D U P A 2
Cl2Z Cl 0.7493(14) 0.8156(6) 0.9379(6) 0.154(5) Uani 0.133(4) 1 d D U P A 2
In1 In 0.30050(2) 0.65460(2) 0.15861(2) 0.06437(8) Uani 1 1 d . . . . .
N1 N 0.4390(2) 0.77538(17) 0.14042(10) 0.0653(6) Uani 1 1 d . . . . .
N2 N 0.1722(2) 0.77183(16) 0.11435(10) 0.0704(6) Uani 1 1 d . . . . .
N3 N 0.5053(2) 0.61222(18) 0.20451(11) 0.0716(6) Uani 1 1 d . . . . .
N4A N 0.1556(16) 0.5419(11) 0.1614(6) 0.051(3) Uani 0.537(14) 1 d D U P B 3
C14A C 0.106(2) 0.5182(13) 0.2191(7) 0.059(2) Uani 0.537(14) 1 d D U P B 3
C15A C 0.0372(15) 0.4312(10) 0.2079(6) 0.074(3) Uani 0.537(14) 1 d D U P B 3
H15A H -0.0099 0.3992 0.2382 0.089 Uiso 0.537(14) 1 calc R U P B 3
C16A C 0.0517(15) 0.4005(10) 0.1429(6) 0.075(3) Uani 0.537(14) 1 d D U P B 3
H16A H 0.0157 0.3442 0.1214 0.091 Uiso 0.537(14) 1 calc R U P B 3
C17A C 0.130(2) 0.4694(14) 0.1161(7) 0.065(2) Uani 0.537(14) 1 d D U P B 3
N5A N 0.212(2) 0.6636(12) 0.2611(7) 0.064(3) Uani 0.537(14) 1 d D U P B 3
C18A C 0.132(2) 0.5880(12) 0.2731(7) 0.056(3) Uani 0.537(14) 1 d D U P B 3
C19A C 0.0787(17) 0.5806(10) 0.3339(6) 0.071(3) Uani 0.537(14) 1 d D U P B 3
H19A H 0.0193 0.5305 0.3405 0.085 Uiso 0.537(14) 1 calc R U P B 3
C20A C 0.1156(14) 0.6484(10) 0.3838(6) 0.077(3) Uani 0.537(14) 1 d D U P B 3
H20A H 0.0844 0.6434 0.4254 0.092 Uiso 0.537(14) 1 calc R U P B 3
C21A C 0.1987(14) 0.7235(10) 0.3718(7) 0.086(3) Uani 0.537(14) 1 d D U P B 3
H21A H 0.2249 0.7698 0.4053 0.103 Uiso 0.537(14) 1 calc R U P B 3
C22A C 0.2431(18) 0.7295(10) 0.3098(7) 0.079(3) Uani 0.537(14) 1 d D U P B 3
H22A H 0.2969 0.7821 0.3015 0.095 Uiso 0.537(14) 1 calc R U P B 3
N6A N 0.277(2) 0.5550(13) 0.0526(7) 0.058(3) Uani 0.537(14) 1 d D U P B 3
C23A C 0.1867(16) 0.4810(11) 0.0543(6) 0.061(3) Uani 0.537(14) 1 d D U P B 3
C24A C 0.1576(14) 0.4205(10) -0.0025(6) 0.081(3) Uani 0.537(14) 1 d D U P B 3
H24A H 0.0969 0.3692 -0.0023 0.098 Uiso 0.537(14) 1 calc R U P B 3
C25A C 0.2196(11) 0.4375(9) -0.0588(6) 0.087(3) Uani 0.537(14) 1 d D U P B 3
H25A H 0.1990 0.3978 -0.0968 0.105 Uiso 0.537(14) 1 calc R U P B 3
C26A C 0.3132(11) 0.5134(9) -0.0598(6) 0.076(3) Uani 0.537(14) 1 d D U P B 3
H26A H 0.3569 0.5251 -0.0971 0.091 Uiso 0.537(14) 1 calc R U P B 3
C27A C 0.3363(15) 0.5696(10) -0.0020(6) 0.071(3) Uani 0.537(14) 1 d D U P B 3
H27A H 0.3973 0.6210 -0.0010 0.085 Uiso 0.537(14) 1 calc R U P B 3
N4Z N 0.1837(19) 0.5344(14) 0.1594(7) 0.059(3) Uani 0.463(14) 1 d D U P B 4
C14Z C 0.103(3) 0.5093(17) 0.2060(9) 0.064(3) Uani 0.463(14) 1 d D U P B 4
C15Z C 0.0242(18) 0.4291(12) 0.1827(7) 0.076(3) Uani 0.463(14) 1 d D U P B 4
H15Z H -0.0347 0.3954 0.2063 0.091 Uiso 0.463(14) 1 calc R U P B 4
C16Z C 0.0499(18) 0.4093(12) 0.1178(7) 0.077(3) Uani 0.463(14) 1 d D U P B 4
H16Z H 0.0116 0.3600 0.0890 0.093 Uiso 0.463(14) 1 calc R U P B 4
C17Z C 0.144(3) 0.4777(16) 0.1043(8) 0.061(3) Uani 0.463(14) 1 d D U P B 4
N5Z N 0.211(3) 0.6412(13) 0.2682(9) 0.058(3) Uani 0.463(14) 1 d D U P B 4
C18Z C 0.126(3) 0.5644(14) 0.2678(8) 0.059(3) Uani 0.463(14) 1 d D U P B 4
C19Z C 0.0647(18) 0.5457(11) 0.3250(7) 0.064(3) Uani 0.463(14) 1 d D U P B 4
H19Z H 0.0076 0.4926 0.3262 0.076 Uiso 0.463(14) 1 calc R U P B 4
C20Z C 0.0905(15) 0.6074(10) 0.3795(7) 0.068(3) Uani 0.463(14) 1 d D U P B 4
H20Z H 0.0481 0.5959 0.4172 0.082 Uiso 0.463(14) 1 calc R U P B 4
C21Z C 0.1773(17) 0.6862(10) 0.3805(7) 0.068(3) Uani 0.463(14) 1 d D U P B 4
H21Z H 0.1946 0.7279 0.4175 0.081 Uiso 0.463(14) 1 calc R U P B 4
C22Z C 0.236(2) 0.6985(11) 0.3224(7) 0.070(3) Uani 0.463(14) 1 d D U P B 4
H22Z H 0.2970 0.7497 0.3212 0.084 Uiso 0.463(14) 1 calc R U P B 4
N6Z N 0.298(3) 0.5779(15) 0.0557(10) 0.065(3) Uani 0.463(14) 1 d D U P B 4
C23Z C 0.214(2) 0.4994(13) 0.0473(7) 0.064(3) Uani 0.463(14) 1 d D U P B 4
C24Z C 0.1939(17) 0.4455(12) -0.0131(7) 0.086(3) Uani 0.463(14) 1 d D U P B 4
H24Z H 0.1341 0.3932 -0.0188 0.103 Uiso 0.463(14) 1 calc R U P B 4
C25Z C 0.2657(15) 0.4730(10) -0.0632(6) 0.086(4) Uani 0.463(14) 1 d D U P B 4
H25Z H 0.2557 0.4384 -0.1038 0.103 Uiso 0.463(14) 1 calc R U P B 4
C26Z C 0.3527(16) 0.5511(11) -0.0542(8) 0.093(4) Uani 0.463(14) 1 d D U P B 4
H26Z H 0.4011 0.5697 -0.0886 0.112 Uiso 0.463(14) 1 calc R U P B 4
C27Z C 0.3674(19) 0.6012(13) 0.0059(8) 0.080(3) Uani 0.463(14) 1 d D U P B 4
H27Z H 0.4278 0.6532 0.0122 0.095 Uiso 0.463(14) 1 calc R U P B 4


_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
C1 N1 1.337(3) . ?
C1 C2 1.399(3) . ?
C1 C6 1.451(3) . ?
C2 C3 1.383(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.351(3) . ?
C5 C10 1.420(3) . ?
C6 N2 1.365(3) . ?
C6 C7 1.373(3) . ?
C7 C8 1.385(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.360(3) . ?
C8 H8 0.9300 . ?
C9 N2 1.355(3) . ?
C9 H9 0.9300 . ?
C10 N3 1.378(3) . ?
C10 C11 1.392(4) . ?
C11 C12 1.385(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.378(3) . ?
C12 H12 0.9300 . ?
C13 N3 1.345(3) . ?
C13 H13 0.9300 . ?
C28A Cl1A 1.686(4) . ?
C28A Cl2A 1.763(5) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C28Z Cl1Z 1.741(16) . ?
C28Z Cl2Z 1.763(17) . ?
C28Z H28C 0.9700 . ?
C28Z H28D 0.9700 . ?
In1 N4Z 2.025(15) . ?
In1 N4A 2.124(12) . ?
In1 N2 2.158(2) . ?
In1 N3 2.168(2) . ?
In1 N1 2.225(2) . ?
In1 N6Z 2.302(16) . ?
In1 N5A 2.343(15) . ?
In1 N5Z 2.484(16) . ?
In1 N6A 2.497(13) . ?
N4A C17A 1.344(10) . ?
N4A C14A 1.359(9) . ?
C14A C15A 1.381(9) . ?
C14A C18A 1.436(8) . ?
C15A C16A 1.389(9) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.385(9) . ?
C16A H16A 0.9300 . ?
C17A C23A 1.439(8) . ?
N5A C22A 1.328(9) . ?
N5A C18A 1.358(9) . ?
C18A C19A 1.397(9) . ?
C19A C20A 1.371(10) . ?
C19A H19A 0.9300 . ?
C20A C21A 1.368(9) . ?
C20A H20A 0.9300 . ?
C21A C22A 1.377(10) . ?
C21A H21A 0.9300 . ?
C22A H22A 0.9300 . ?
N6A C27A 1.329(9) . ?
N6A C23A 1.361(9) . ?
C23A C24A 1.398(8) . ?
C24A C25A 1.380(10) . ?
C24A H24A 0.9300 . ?
C25A C26A 1.402(9) . ?
C25A H25A 0.9300 . ?
C26A C27A 1.376(10) . ?
C26A H26A 0.9300 . ?
C27A H27A 0.9300 . ?
N4Z C17Z 1.352(10) . ?
N4Z C14Z 1.359(11) . ?
C14Z C15Z 1.393(10) . ?
C14Z C18Z 1.432(9) . ?
C15Z C16Z 1.381(11) . ?
C15Z H15Z 0.9300 . ?
C16Z C17Z 1.386(10) . ?
C16Z H16Z 0.9300 . ?
C17Z C23Z 1.448(9) . ?
N5Z C22Z 1.328(10) . ?
N5Z C18Z 1.355(10) . ?
C18Z C19Z 1.396(10) . ?
C19Z C20Z 1.369(10) . ?
C19Z H19Z 0.9300 . ?
C20Z C21Z 1.385(11) . ?
C20Z H20Z 0.9300 . ?
C21Z C22Z 1.386(11) . ?
C21Z H21Z 0.9300 . ?
C22Z H22Z 0.9300 . ?
N6Z C27Z 1.333(10) . ?
N6Z C23Z 1.359(11) . ?
C23Z C24Z 1.398(10) . ?
C24Z C25Z 1.366(11) . ?
C24Z H24Z 0.9300 . ?
C25Z C26Z 1.375(10) . ?
C25Z H25Z 0.9300 . ?
C26Z C27Z 1.369(11) . ?
C26Z H26Z 0.9300 . ?
C27Z H27Z 0.9300 . ?

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 C1 C2 119.0(3) . . ?
N1 C1 C6 113.8(3) . . ?
C2 C1 C6 127.2(3) . . ?
C3 C2 C1 117.4(3) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C4 C3 C2 122.9(3) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 118.0(3) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 118.9(3) . . ?
N1 C5 C10 113.8(3) . . ?
C4 C5 C10 127.2(3) . . ?
N2 C6 C7 110.0(3) . . ?
N2 C6 C1 117.0(3) . . ?
C7 C6 C1 133.0(3) . . ?
C6 C7 C8 106.4(3) . . ?
C6 C7 H7 126.8 . . ?
C8 C7 H7 126.8 . . ?
C9 C8 C7 107.1(3) . . ?
C9 C8 H8 126.4 . . ?
C7 C8 H8 126.4 . . ?
N2 C9 C8 110.5(3) . . ?
N2 C9 H9 124.8 . . ?
C8 C9 H9 124.8 . . ?
N3 C10 C11 107.8(3) . . ?
N3 C10 C5 118.4(3) . . ?
C11 C10 C5 133.8(3) . . ?
C12 C11 C10 107.7(3) . . ?
C12 C11 H11 126.1 . . ?
C10 C11 H11 126.1 . . ?
C13 C12 C11 106.5(3) . . ?
C13 C12 H12 126.7 . . ?
C11 C12 H12 126.7 . . ?
N3 C13 C12 110.2(3) . . ?
N3 C13 H13 124.9 . . ?
C12 C13 H13 124.9 . . ?
Cl1A C28A Cl2A 113.7(2) . . ?
Cl1A C28A H28A 108.8 . . ?
Cl2A C28A H28A 108.8 . . ?
Cl1A C28A H28B 108.8 . . ?
Cl2A C28A H28B 108.8 . . ?
H28A C28A H28B 107.7 . . ?
Cl1Z C28Z Cl2Z 110.8(14) . . ?
Cl1Z C28Z H28C 109.5 . . ?
Cl2Z C28Z H28C 109.5 . . ?
Cl1Z C28Z H28D 109.5 . . ?
Cl2Z C28Z H28D 109.5 . . ?
H28C C28Z H28D 108.1 . . ?
N4Z In1 N2 108.6(7) . . ?
N4A In1 N2 101.8(5) . . ?
N4Z In1 N3 105.8(7) . . ?
N4A In1 N3 112.4(5) . . ?
N2 In1 N3 145.60(9) . . ?
N4Z In1 N1 169.5(3) . . ?
N4A In1 N1 171.9(4) . . ?
N2 In1 N1 73.06(9) . . ?
N3 In1 N1 73.26(9) . . ?
N4Z In1 N6Z 72.7(5) . . ?
N2 In1 N6Z 93.4(7) . . ?
N3 In1 N6Z 97.4(7) . . ?
N1 In1 N6Z 97.0(3) . . ?
N4A In1 N5A 70.8(4) . . ?
N2 In1 N5A 92.2(6) . . ?
N3 In1 N5A 95.7(6) . . ?
N1 In1 N5A 115.1(3) . . ?
N4Z In1 N5Z 69.5(5) . . ?
N2 In1 N5Z 98.4(6) . . ?
N3 In1 N5Z 92.8(6) . . ?
N1 In1 N5Z 120.8(3) . . ?
N6Z In1 N5Z 142.2(5) . . ?
N4A In1 N6A 69.1(4) . . ?
N2 In1 N6A 95.7(5) . . ?
N3 In1 N6A 99.4(5) . . ?
N1 In1 N6A 104.7(3) . . ?
N5A In1 N6A 139.9(4) . . ?
C1 N1 C5 123.9(3) . . ?
C1 N1 In1 118.19(19) . . ?
C5 N1 In1 118.0(2) . . ?
C9 N2 C6 106.0(2) . . ?
C9 N2 In1 136.1(2) . . ?
C6 N2 In1 117.6(2) . . ?
C13 N3 C10 107.8(3) . . ?
C13 N3 In1 135.7(2) . . ?
C10 N3 In1 116.5(2) . . ?
C17A N4A C14A 109.3(9) . . ?
C17A N4A In1 126.0(7) . . ?
C14A N4A In1 122.4(7) . . ?
N4A C14A C15A 108.0(8) . . ?
N4A C14A C18A 115.1(8) . . ?
C15A C14A C18A 136.9(8) . . ?
C14A C15A C16A 107.2(8) . . ?
C14A C15A H15A 126.4 . . ?
C16A C15A H15A 126.4 . . ?
C17A C16A C15A 107.1(8) . . ?
C17A C16A H16A 126.5 . . ?
C15A C16A H16A 126.5 . . ?
N4A C17A C16A 108.3(8) . . ?
N4A C17A C23A 115.4(8) . . ?
C16A C17A C23A 136.3(9) . . ?
C22A N5A C18A 118.2(10) . . ?
C22A N5A In1 126.6(9) . . ?
C18A N5A In1 114.9(8) . . ?
N5A C18A C19A 121.3(8) . . ?
N5A C18A C14A 115.3(8) . . ?
C19A C18A C14A 123.4(8) . . ?
C20A C19A C18A 118.8(9) . . ?
C20A C19A H19A 120.6 . . ?
C18A C19A H19A 120.6 . . ?
C21A C20A C19A 119.4(10) . . ?
C21A C20A H20A 120.3 . . ?
C19A C20A H20A 120.3 . . ?
C20A C21A C22A 119.2(10) . . ?
C20A C21A H21A 120.4 . . ?
C22A C21A H21A 120.4 . . ?
N5A C22A C21A 122.8(10) . . ?
N5A C22A H22A 118.6 . . ?
C21A C22A H22A 118.6 . . ?
C27A N6A C23A 120.7(9) . . ?
C27A N6A In1 127.7(7) . . ?
C23A N6A In1 111.5(7) . . ?
N6A C23A C24A 118.8(8) . . ?
N6A C23A C17A 116.9(8) . . ?
C24A C23A C17A 124.3(8) . . ?
C25A C24A C23A 119.5(8) . . ?
C25A C24A H24A 120.2 . . ?
C23A C24A H24A 120.2 . . ?
C24A C25A C26A 121.2(10) . . ?
C24A C25A H25A 119.4 . . ?
C26A C25A H25A 119.4 . . ?
C27A C26A C25A 115.7(9) . . ?
C27A C26A H26A 122.2 . . ?
C25A C26A H26A 122.2 . . ?
N6A C27A C26A 124.1(8) . . ?
N6A C27A H27A 118.0 . . ?
C26A C27A H27A 118.0 . . ?
C17Z N4Z C14Z 106.3(10) . . ?
C17Z N4Z In1 124.1(9) . . ?
C14Z N4Z In1 127.7(9) . . ?
N4Z C14Z C15Z 109.5(9) . . ?
N4Z C14Z C18Z 114.8(9) . . ?
C15Z C14Z C18Z 135.5(10) . . ?
C16Z C15Z C14Z 107.0(9) . . ?
C16Z C15Z H15Z 126.5 . . ?
C14Z C15Z H15Z 126.5 . . ?
C15Z C16Z C17Z 105.9(9) . . ?
C15Z C16Z H16Z 127.0 . . ?
C17Z C16Z H16Z 127.0 . . ?
N4Z C17Z C16Z 110.8(9) . . ?
N4Z C17Z C23Z 113.8(9) . . ?
C16Z C17Z C23Z 135.3(9) . . ?
C22Z N5Z C18Z 120.5(11) . . ?
C22Z N5Z In1 128.3(9) . . ?
C18Z N5Z In1 111.1(8) . . ?
N5Z C18Z C19Z 119.4(10) . . ?
N5Z C18Z C14Z 115.8(9) . . ?
C19Z C18Z C14Z 124.8(9) . . ?
C20Z C19Z C18Z 118.6(10) . . ?
C20Z C19Z H19Z 120.7 . . ?
C18Z C19Z H19Z 120.7 . . ?
C19Z C20Z C21Z 122.5(11) . . ?
C19Z C20Z H20Z 118.7 . . ?
C21Z C20Z H20Z 118.7 . . ?
C20Z C21Z C22Z 115.4(10) . . ?
C20Z C21Z H21Z 122.3 . . ?
C22Z C21Z H21Z 122.3 . . ?
N5Z C22Z C21Z 123.6(11) . . ?
N5Z C22Z H22Z 118.2 . . ?
C21Z C22Z H22Z 118.2 . . ?
C27Z N6Z C23Z 118.7(11) . . ?
C27Z N6Z In1 127.9(9) . . ?
C23Z N6Z In1 113.5(9) . . ?
N6Z C23Z C24Z 122.1(10) . . ?
N6Z C23Z C17Z 115.1(9) . . ?
C24Z C23Z C17Z 122.8(9) . . ?
C25Z C24Z C23Z 117.3(9) . . ?
C25Z C24Z H24Z 121.4 . . ?
C23Z C24Z H24Z 121.4 . . ?
C24Z C25Z C26Z 120.7(12) . . ?
C24Z C25Z H25Z 119.6 . . ?
C26Z C25Z H25Z 119.6 . . ?
C27Z C26Z C25Z 119.2(12) . . ?
C27Z C26Z H26Z 120.4 . . ?
C25Z C26Z H26Z 120.4 . . ?
N6Z C27Z C26Z 122.0(10) . . ?
N6Z C27Z H27Z 119.0 . . ?
C26Z C27Z H27Z 119.0 . . ?

_refine_diff_density_max         0.591
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.050



####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2309796'
loop_
_audit_author_name
_audit_author_address
'Fu Lizhi'
;Central South University
China
;
_audit_update_record             
;
2024-08-06 deposited with the CCDC.	2024-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H27 In N6'
_chemical_formula_sum            'C39 H27 In N6'
_chemical_formula_weight         694.48

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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   17.376(2)
_cell_length_b                   12.5530(14)
_cell_length_c                   15.4838(19)
_cell_angle_alpha                90
_cell_angle_beta                 111.593(3)
_cell_angle_gamma                90
_cell_volume                     3140.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    2521
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      24.45

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.791
_shelx_estimated_absorpt_T_min   0.864
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5097
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'PHOTON2 CMOS detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12683
_diffrn_reflns_av_unetI/netI     0.1040
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.054
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_full        25.023
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             5437
_reflns_number_gt                3352
_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-2014/7 (Sheldrick, 2014)'
_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)+(0.0942P)²+4.6277P] 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         5437
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.2103
_refine_ls_wR_factor_gt          0.1665
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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
C1 C 0.0424(5) 0.4956(7) 0.3316(6) 0.040(2) Uani 1 1 d . . . . .
C2 C -0.0397(6) 0.5312(8) 0.3012(7) 0.052(3) Uani 1 1 d . . . . .
H2 H -0.0586 0.5743 0.3398 0.062 Uiso 1 1 calc R U . . .
C3 C -0.0922(7) 0.5014(9) 0.2133(7) 0.065(3) Uani 1 1 d . . . . .
H3 H -0.1477 0.5263 0.1911 0.079 Uiso 1 1 calc R U . . .
C4 C -0.0667(6) 0.4365(9) 0.1560(7) 0.056(3) Uani 1 1 d . . . . .
H4 H -0.1042 0.4158 0.0963 0.067 Uiso 1 1 calc R U . . .
C5 C 0.0150(5) 0.4028(7) 0.1887(6) 0.040(2) Uani 1 1 d . . . . .
C6 C 0.1069(5) 0.5129(7) 0.4218(6) 0.035(2) Uani 1 1 d . . . . .
C7 C 0.1059(6) 0.5594(7) 0.5017(6) 0.043(2) Uani 1 1 d . . . . .
H7 H 0.0608 0.5958 0.5091 0.051 Uiso 1 1 calc R U . . .
C8 C 0.1851(6) 0.5426(7) 0.5707(6) 0.045(2) Uani 1 1 d . . . . .
H8 H 0.2035 0.5648 0.6338 0.054 Uiso 1 1 calc R U . . .
C9 C 0.2305(6) 0.4871(7) 0.5281(6) 0.041(2) Uani 1 1 d . . . . .
H9 H 0.2866 0.4657 0.5575 0.049 Uiso 1 1 calc R U . . .
C10 C 0.0565(5) 0.3348(7) 0.1447(6) 0.038(2) Uani 1 1 d . . . . .
C11 C 0.0282(6) 0.2885(7) 0.0564(6) 0.045(2) Uani 1 1 d . . . . .
H11 H -0.0246 0.2976 0.0085 0.053 Uiso 1 1 calc R U . . .
C12 C 0.0937(6) 0.2258(7) 0.0533(6) 0.045(2) Uani 1 1 d . . . . .
H12 H 0.0937 0.1843 0.0020 0.055 Uiso 1 1 calc R U . . .
C13 C 0.1582(6) 0.2349(7) 0.1378(6) 0.042(2) Uani 1 1 d . . . . .
H13 H 0.2102 0.2003 0.1538 0.051 Uiso 1 1 calc R U . . .
C14 C 0.3832(5) 0.3216(6) 0.4064(5) 0.0311(19) Uani 1 1 d . . . . .
C15 C 0.4626(5) 0.3455(6) 0.4062(5) 0.0301(18) Uani 1 1 d . . . . .
C16 C 0.4504(5) 0.4331(7) 0.3433(6) 0.035(2) Uani 1 1 d . . . . .
C17 C 0.3661(5) 0.4592(6) 0.3108(5) 0.0307(19) Uani 1 1 d . . . . .
C18 C 0.3492(5) 0.2455(6) 0.4553(5) 0.0278(18) Uani 1 1 d . . . . .
C19 C 0.3968(6) 0.1817(7) 0.5309(6) 0.038(2) Uani 1 1 d . . . . .
H19 H 0.4556 0.1827 0.5528 0.046 Uiso 1 1 calc R U . . .
C20 C 0.3556(6) 0.1175(6) 0.5726(6) 0.039(2) Uani 1 1 d . . . . .
H20 H 0.3863 0.0763 0.6255 0.047 Uiso 1 1 calc R U . . .
C21 C 0.2696(6) 0.1130(7) 0.5375(6) 0.040(2) Uani 1 1 d . . . . .
H21 H 0.2407 0.0661 0.5631 0.048 Uiso 1 1 calc R U . . .
C22 C 0.2282(6) 0.1785(7) 0.4648(6) 0.040(2) Uani 1 1 d . . . . .
H22 H 0.1695 0.1776 0.4421 0.048 Uiso 1 1 calc R U . . .
C23 C 0.5428(5) 0.2945(7) 0.4593(5) 0.0332(19) Uani 1 1 d . . . . .
C24 C 0.6108(5) 0.3546(7) 0.5096(6) 0.038(2) Uani 1 1 d . . . . .
H24 H 0.6057 0.4300 0.5095 0.046 Uiso 1 1 calc R U . . .
C25 C 0.6858(6) 0.3089(8) 0.5599(6) 0.044(2) Uani 1 1 d . . . . .
H25 H 0.7323 0.3528 0.5910 0.053 Uiso 1 1 calc R U . . .
C26 C 0.6938(6) 0.1990(8) 0.5656(6) 0.044(2) Uani 1 1 d . . . . .
H26 H 0.7448 0.1671 0.6031 0.053 Uiso 1 1 calc R U . . .
C27 C 0.6265(6) 0.1362(7) 0.5157(6) 0.042(2) Uani 1 1 d . . . . .
H27 H 0.6314 0.0608 0.5181 0.051 Uiso 1 1 calc R U . . .
C28 C 0.5522(5) 0.1831(7) 0.4623(6) 0.038(2) Uani 1 1 d . . . . .
H28 H 0.5068 0.1395 0.4270 0.046 Uiso 1 1 calc R U . . .
C29 C 0.5159(5) 0.4788(7) 0.3132(5) 0.0334(19) Uani 1 1 d . . . . .
C30 C 0.5372(5) 0.5862(7) 0.3223(6) 0.039(2) Uani 1 1 d . . . . .
H30 H 0.5130 0.6328 0.3535 0.047 Uiso 1 1 calc R U . . .
C31 C 0.5935(6) 0.6254(7) 0.2864(6) 0.044(2) Uani 1 1 d . . . . .
H31 H 0.6075 0.6989 0.2930 0.053 Uiso 1 1 calc R U . . .
C32 C 0.6293(6) 0.5596(9) 0.2414(6) 0.047(2) Uani 1 1 d . . . . .
H32 H 0.6667 0.5879 0.2154 0.057 Uiso 1 1 calc R U . . .
C33 C 0.6110(6) 0.4527(8) 0.2338(6) 0.045(2) Uani 1 1 d . . . . .
H33 H 0.6375 0.4064 0.2049 0.054 Uiso 1 1 calc R U . . .
C34 C 0.5538(5) 0.4124(7) 0.2685(6) 0.037(2) Uani 1 1 d . . . . .
H34 H 0.5403 0.3388 0.2618 0.044 Uiso 1 1 calc R U . . .
C35 C 0.3118(5) 0.5380(6) 0.2500(5) 0.0308(19) Uani 1 1 d . . . . .
C36 C 0.3371(5) 0.6180(6) 0.2025(5) 0.0326(19) Uani 1 1 d . . . . .
H36 H 0.3931 0.6214 0.2073 0.039 Uiso 1 1 calc R U . . .
C37 C 0.2807(6) 0.6914(7) 0.1490(6) 0.044(2) Uani 1 1 d . . . . .
H37 H 0.2974 0.7456 0.1168 0.053 Uiso 1 1 calc R U . . .
C38 C 0.1990(6) 0.6851(8) 0.1430(7) 0.049(2) Uani 1 1 d . . . . .
H38 H 0.1591 0.7359 0.1084 0.059 Uiso 1 1 calc R U . . .
C39 C 0.1778(6) 0.6035(7) 0.1883(6) 0.045(2) Uani 1 1 d . . . . .
H39 H 0.1214 0.5971 0.1818 0.054 Uiso 1 1 calc R U . . .
In1 In 0.19923(4) 0.38684(5) 0.32217(4) 0.0332(2) Uani 1 1 d . . . . .
N1 N 0.0663(4) 0.4342(6) 0.2750(5) 0.0370(17) Uani 1 1 d . . . . .
N2 N 0.1829(4) 0.4682(5) 0.4385(5) 0.0337(16) Uani 1 1 d . . . . .
N3 N 0.1363(4) 0.3010(5) 0.1953(5) 0.0377(17) Uani 1 1 d . . . . .
N4 N 0.3277(4) 0.3901(5) 0.3502(4) 0.0273(14) Uani 1 1 d . . . . .
N5 N 0.2649(4) 0.2443(5) 0.4232(5) 0.0357(17) Uani 1 1 d . . . . .
N6 N 0.2314(4) 0.5324(5) 0.2412(5) 0.0337(16) Uani 1 1 d . . . . .


_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
C1 N1 1.343(10) . ?
C1 C2 1.400(12) . ?
C1 C6 1.450(12) . ?
C2 C3 1.383(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(12) . ?
C4 H4 0.9500 . ?
C5 N1 1.363(11) . ?
C5 C10 1.440(12) . ?
C6 N2 1.369(10) . ?
C6 C7 1.372(11) . ?
C7 C8 1.413(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(12) . ?
C8 H8 0.9500 . ?
C9 N2 1.349(10) . ?
C9 H9 0.9500 . ?
C10 N3 1.385(10) . ?
C10 C11 1.398(12) . ?
C11 C12 1.399(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(12) . ?
C12 H12 0.9500 . ?
C13 N3 1.369(10) . ?
C13 H13 0.9500 . ?
C14 N4 1.346(10) . ?
C14 C15 1.413(11) . ?
C14 C18 1.470(10) . ?
C15 C16 1.433(11) . ?
C15 C23 1.478(11) . ?
C16 C17 1.402(11) . ?
C16 C29 1.493(11) . ?
C17 N4 1.367(9) . ?
C17 C35 1.450(11) . ?
C18 N5 1.364(10) . ?
C18 C19 1.409(11) . ?
C19 C20 1.385(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.366(12) . ?
C21 H21 0.9500 . ?
C22 N5 1.343(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(12) . ?
C23 C28 1.406(11) . ?
C24 C25 1.374(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(12) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.391(11) . ?
C29 C34 1.393(11) . ?
C30 C31 1.381(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.369(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.374(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(11) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 N6 1.354(10) . ?
C35 C36 1.407(10) . ?
C36 C37 1.377(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.367(12) . ?
C38 H38 0.9500 . ?
C39 N6 1.332(10) . ?
C39 H39 0.9500 . ?
In1 N4 2.112(6) . ?
In1 N3 2.153(7) . ?
In1 N2 2.179(6) . ?
In1 N1 2.231(7) . ?
In1 N5 2.374(7) . ?
In1 N6 2.396(6) . ?

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 C1 C2 119.1(8) . . ?
N1 C1 C6 113.6(7) . . ?
C2 C1 C6 127.3(8) . . ?
C3 C2 C1 117.7(9) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 122.5(10) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C5 C4 C3 118.0(9) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
N1 C5 C4 118.8(8) . . ?
N1 C5 C10 112.0(8) . . ?
C4 C5 C10 129.2(9) . . ?
N2 C6 C7 109.5(7) . . ?
N2 C6 C1 118.0(7) . . ?
C7 C6 C1 132.1(8) . . ?
C6 C7 C8 106.7(8) . . ?
C6 C7 H7 126.6 . . ?
C8 C7 H7 126.6 . . ?
C9 C8 C7 106.3(8) . . ?
C9 C8 H8 126.9 . . ?
C7 C8 H8 126.9 . . ?
N2 C9 C8 109.6(8) . . ?
N2 C9 H9 125.2 . . ?
C8 C9 H9 125.2 . . ?
N3 C10 C11 110.2(7) . . ?
N3 C10 C5 119.0(8) . . ?
C11 C10 C5 130.7(9) . . ?
C10 C11 C12 105.6(8) . . ?
C10 C11 H11 127.2 . . ?
C12 C11 H11 127.2 . . ?
C13 C12 C11 108.0(8) . . ?
C13 C12 H12 126.0 . . ?
C11 C12 H12 126.0 . . ?
N3 C13 C12 110.1(8) . . ?
N3 C13 H13 124.9 . . ?
C12 C13 H13 124.9 . . ?
N4 C14 C15 109.4(7) . . ?
N4 C14 C18 114.8(7) . . ?
C15 C14 C18 135.8(8) . . ?
C14 C15 C16 105.3(7) . . ?
C14 C15 C23 128.9(7) . . ?
C16 C15 C23 125.8(7) . . ?
C17 C16 C15 107.3(7) . . ?
C17 C16 C29 127.9(8) . . ?
C15 C16 C29 124.6(7) . . ?
N4 C17 C16 108.0(7) . . ?
N4 C17 C35 114.5(7) . . ?
C16 C17 C35 137.5(7) . . ?
N5 C18 C19 121.3(7) . . ?
N5 C18 C14 113.7(7) . . ?
C19 C18 C14 124.9(7) . . ?
C20 C19 C18 118.2(8) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
C19 C20 C21 120.5(8) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 117.5(8) . . ?
C22 C21 H21 121.3 . . ?
C20 C21 H21 121.3 . . ?
N5 C22 C21 124.6(9) . . ?
N5 C22 H22 117.7 . . ?
C21 C22 H22 117.7 . . ?
C24 C23 C28 117.5(8) . . ?
C24 C23 C15 120.9(8) . . ?
C28 C23 C15 121.5(8) . . ?
C25 C24 C23 121.9(9) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24 C25 C26 120.3(9) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C27 119.1(9) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C28 C27 C26 120.1(9) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C23 121.0(8) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
C30 C29 C34 118.2(7) . . ?
C30 C29 C16 123.1(7) . . ?
C34 C29 C16 118.6(8) . . ?
C31 C30 C29 120.4(8) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 120.8(9) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 119.9(8) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 119.9(8) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C29 120.8(8) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?
N6 C35 C36 119.6(7) . . ?
N6 C35 C17 115.5(7) . . ?
C36 C35 C17 124.9(7) . . ?
C37 C36 C35 120.1(8) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 119.0(8) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C39 C38 C37 118.0(9) . . ?
C39 C38 H38 121.0 . . ?
C37 C38 H38 121.0 . . ?
N6 C39 C38 123.9(9) . . ?
N6 C39 H39 118.0 . . ?
C38 C39 H39 118.0 . . ?
N4 In1 N3 109.9(2) . . ?
N4 In1 N2 105.7(2) . . ?
N3 In1 N2 144.3(3) . . ?
N4 In1 N1 161.9(3) . . ?
N3 In1 N1 73.6(3) . . ?
N2 In1 N1 73.2(3) . . ?
N4 In1 N5 70.4(2) . . ?
N3 In1 N5 100.5(3) . . ?
N2 In1 N5 89.2(2) . . ?
N1 In1 N5 127.2(2) . . ?
N4 In1 N6 70.1(2) . . ?
N3 In1 N6 92.4(2) . . ?
N2 In1 N6 101.7(2) . . ?
N1 In1 N6 92.2(2) . . ?
N5 In1 N6 140.5(2) . . ?
C1 N1 C5 123.9(8) . . ?
C1 N1 In1 118.1(6) . . ?
C5 N1 In1 118.0(5) . . ?
C9 N2 C6 107.8(7) . . ?
C9 N2 In1 135.7(6) . . ?
C6 N2 In1 116.5(5) . . ?
C13 N3 C10 106.1(7) . . ?
C13 N3 In1 136.7(6) . . ?
C10 N3 In1 115.4(5) . . ?
C14 N4 C17 110.0(6) . . ?
C14 N4 In1 124.9(5) . . ?
C17 N4 In1 125.0(5) . . ?
C22 N5 C18 117.9(7) . . ?
C22 N5 In1 125.6(6) . . ?
C18 N5 In1 115.0(5) . . ?
C39 N6 C35 119.3(7) . . ?
C39 N6 In1 126.0(6) . . ?
C35 N6 In1 114.7(5) . . ?

_refine_diff_density_max         2.532
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.151



