# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ic18916
_database_code_depnum_ccdc_archive 'CCDC 1984380'
loop_
_audit_author_name
_audit_author_address
NOz-TPA
;National Taiwan University 
Taiwan
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        NOz-TPA
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H32 Cl2 N6 O2'
_chemical_formula_weight         783.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   10.3555(2)
_cell_length_b                   13.0376(3)
_cell_length_c                   14.2457(3)
_cell_angle_alpha                82.4275(8)
_cell_angle_beta                 78.5618(8)
_cell_angle_gamma                85.2633(8)
_cell_volume                     1865.53(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9595
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      74.98

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_F_000             812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    1.970
_shelx_estimated_absorpt_T_min   0.652
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6344
_exptl_absorpt_correction_T_max  0.7539
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13532
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.187
_diffrn_reflns_theta_max         74.995
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             7518
_reflns_number_gt                6133
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1687P)²+1.8129P] 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         7518
_refine_ls_number_parameters     524
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0852
_refine_ls_wR_factor_ref         0.2737
_refine_ls_wR_factor_gt          0.2514
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.075
_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
O1 O 0.2423(2) 0.33508(16) 1.18999(13) 0.0424(5) Uani 1 1 d . . . . .
N1 N 0.3387(2) 0.40258(18) 1.18679(17) 0.0397(5) Uani 1 1 d . . . . .
N2 N 0.2314(2) 0.31514(18) 1.09930(16) 0.0375(5) Uani 1 1 d . . . . .
N3 N 0.1210(2) 0.14414(17) 0.70634(17) 0.0392(5) Uani 1 1 d . . . . .
C1 C 0.3866(2) 0.42529(19) 1.09417(18) 0.0308(5) Uani 1 1 d . . . . .
C2 C 0.3201(2) 0.36995(18) 1.03930(18) 0.0303(5) Uani 1 1 d . . . . .
C3 C 0.3517(2) 0.37986(18) 0.93461(18) 0.0301(5) Uani 1 1 d . . . . .
C4 C 0.4481(3) 0.44788(19) 0.89493(18) 0.0329(5) Uani 1 1 d . . . . .
H4 H 0.4731 0.4581 0.8267 0.040 Uiso 1 1 calc R U . . .
C5 C 0.5133(2) 0.50434(18) 0.94979(17) 0.0304(5) Uani 1 1 d . . . . .
C6 C 0.2874(2) 0.32138(18) 0.87628(18) 0.0310(5) Uani 1 1 d . . . . .
C7 C 0.1990(3) 0.2453(2) 0.91852(19) 0.0367(6) Uani 1 1 d . . . . .
H7 H 0.1769 0.2322 0.9868 0.044 Uiso 1 1 calc R U . . .
C8 C 0.1430(3) 0.1887(2) 0.8624(2) 0.0383(6) Uani 1 1 d . . . . .
H8 H 0.0827 0.1380 0.8931 0.046 Uiso 1 1 calc R U . . .
C9 C 0.1735(3) 0.20505(19) 0.76210(19) 0.0344(5) Uani 1 1 d . . . . .
C10 C 0.2603(3) 0.2824(2) 0.71929(19) 0.0376(6) Uani 1 1 d . . . . .
H10 H 0.2812 0.2965 0.6510 0.045 Uiso 1 1 calc R U . . .
C11 C 0.3158(3) 0.3385(2) 0.77579(19) 0.0370(6) Uani 1 1 d . . . . .
H11 H 0.3749 0.3901 0.7452 0.044 Uiso 1 1 calc R U . . .
C12 C 0.0870(3) 0.0409(2) 0.74652(19) 0.0360(6) Uani 1 1 d . . . . .
C13 C 0.1821(3) -0.0295(2) 0.7783(2) 0.0430(6) Uani 1 1 d . . . . .
H13 H 0.2696 -0.0095 0.7730 0.052 Uiso 1 1 calc R U . . .
C14 C 0.1485(3) -0.1292(2) 0.8179(2) 0.0476(7) Uani 1 1 d . . . . .
H14 H 0.2135 -0.1772 0.8397 0.057 Uiso 1 1 calc R U . . .
C15 C 0.0223(3) -0.1589(2) 0.8259(2) 0.0449(7) Uani 1 1 d . . . . .
H15 H -0.0002 -0.2269 0.8538 0.054 Uiso 1 1 calc R U . . .
C16 C -0.0720(3) -0.0895(2) 0.7932(2) 0.0457(7) Uani 1 1 d . . . . .
H16 H -0.1593 -0.1100 0.7983 0.055 Uiso 1 1 calc R U . . .
C17 C -0.0393(3) 0.0099(2) 0.7529(2) 0.0418(6) Uani 1 1 d . . . . .
H17 H -0.1040 0.0569 0.7295 0.050 Uiso 1 1 calc R U . . .
C18 C 0.1037(3) 0.1785(2) 0.61085(19) 0.0369(6) Uani 1 1 d . . . . .
C19 C 0.1247(3) 0.1082(2) 0.5426(2) 0.0442(6) Uani 1 1 d . . . . .
H19 H 0.1521 0.0381 0.5600 0.053 Uiso 1 1 calc R U . . .
C20 C 0.1056(3) 0.1405(3) 0.4501(2) 0.0535(8) Uani 1 1 d . . . . .
H20 H 0.1180 0.0916 0.4047 0.064 Uiso 1 1 calc R U . . .
C21 C 0.0690(4) 0.2420(3) 0.4220(2) 0.0583(9) Uani 1 1 d . . . . .
H21 H 0.0588 0.2638 0.3574 0.070 Uiso 1 1 calc R U . . .
C22 C 0.0472(4) 0.3119(3) 0.4898(3) 0.0560(8) Uani 1 1 d . . . . .
H22 H 0.0208 0.3820 0.4714 0.067 Uiso 1 1 calc R U . . .
C23 C 0.0632(3) 0.2811(2) 0.5837(2) 0.0445(6) Uani 1 1 d . . . . .
H23 H 0.0468 0.3296 0.6296 0.053 Uiso 1 1 calc R U . . .
O2 O -0.1218(3) 0.43731(18) 0.28210(16) 0.0533(6) Uani 1 1 d . . . . .
N4 N -0.1466(3) 0.4119(2) 0.19657(19) 0.0474(6) Uani 1 1 d . . . . .
N5 N -0.0241(3) 0.5069(2) 0.26712(19) 0.0474(6) Uani 1 1 d . . . . .
N6 N 0.3821(3) 0.8619(2) 0.28440(19) 0.0479(6) Uani 1 1 d . . . . .
C24 C -0.0640(3) 0.4646(2) 0.1291(2) 0.0387(6) Uani 1 1 d . . . . .
C25 C 0.0125(3) 0.5243(2) 0.1728(2) 0.0393(6) Uani 1 1 d . . . . .
C26 C 0.1093(3) 0.5930(2) 0.1158(2) 0.0388(6) Uani 1 1 d . . . . .
C27 C 0.1229(3) 0.5936(2) 0.0178(2) 0.0384(6) Uani 1 1 d . . . . .
H27 H 0.1857 0.6367 -0.0231 0.046 Uiso 1 1 calc R U . . .
C28 C 0.0473(3) 0.5327(2) -0.0260(2) 0.0369(6) Uani 1 1 d . . . . .
C29 C 0.1843(3) 0.6618(2) 0.1600(2) 0.0383(6) Uani 1 1 d . . . . .
C30 C 0.2237(3) 0.6282(2) 0.2476(2) 0.0454(7) Uani 1 1 d . . . . .
H30 H 0.2035 0.5613 0.2801 0.054 Uiso 1 1 calc R U . . .
C31 C 0.2929(3) 0.6932(2) 0.2871(2) 0.0459(7) Uani 1 1 d . . . . .
H31 H 0.3226 0.6692 0.3456 0.055 Uiso 1 1 calc R U . . .
C32 C 0.3196(3) 0.7933(2) 0.2423(2) 0.0434(7) Uani 1 1 d . . . . .
C33 C 0.2779(3) 0.8240(2) 0.1553(2) 0.0455(7) Uani 1 1 d . . . . .
H33 H 0.2949 0.8915 0.1231 0.055 Uiso 1 1 calc R U . . .
C34 C 0.2123(3) 0.7582(2) 0.1148(2) 0.0443(7) Uani 1 1 d . . . . .
H34 H 0.1864 0.7806 0.0547 0.053 Uiso 1 1 calc R U . . .
C35 C 0.4401(3) 0.9502(3) 0.2281(2) 0.0474(7) Uani 1 1 d . . . . .
C36 C 0.4109(3) 1.0479(3) 0.2589(3) 0.0600(9) Uani 1 1 d . . . . .
H36 H 0.3551 1.0559 0.3194 0.072 Uiso 1 1 calc R U . . .
C37 C 0.4655(4) 1.1348(3) 0.1989(4) 0.0763(11) Uani 1 1 d . U . . .
H37 H 0.4452 1.2018 0.2191 0.092 Uiso 1 1 calc R U . . .
C38 C 0.5469(5) 1.1243(4) 0.1123(4) 0.0835(11) Uani 1 1 d . U . . .
H38 H 0.5813 1.1835 0.0718 0.100 Uiso 1 1 calc R U . . .
C39 C 0.5783(4) 1.0270(4) 0.0845(3) 0.0744(10) Uani 1 1 d . U . . .
H39 H 0.6366 1.0190 0.0250 0.089 Uiso 1 1 calc R U . . .
C40 C 0.5262(3) 0.9407(3) 0.1417(3) 0.0553(8) Uani 1 1 d . . . . .
H40 H 0.5498 0.8740 0.1215 0.066 Uiso 1 1 calc R U . . .
C41 C 0.3809(3) 0.8512(3) 0.3860(2) 0.0469(7) Uani 1 1 d . . . . .
C42 C 0.2669(3) 0.8303(3) 0.4531(2) 0.0505(7) Uani 1 1 d . . . . .
H42 H 0.1875 0.8209 0.4323 0.061 Uiso 1 1 calc R U . . .
C43 C 0.2691(4) 0.8231(3) 0.5502(3) 0.0607(9) Uani 1 1 d . . . . .
H43 H 0.1912 0.8077 0.5962 0.073 Uiso 1 1 calc R U . . .
C44 C 0.3835(4) 0.8382(4) 0.5812(3) 0.0678(10) Uani 1 1 d . . . . .
H44 H 0.3842 0.8340 0.6482 0.081 Uiso 1 1 calc R U . . .
C45 C 0.4962(4) 0.8592(4) 0.5146(3) 0.0681(11) Uani 1 1 d . . . . .
H45 H 0.5751 0.8693 0.5358 0.082 Uiso 1 1 calc R U . . .
C46 C 0.4962(3) 0.8660(3) 0.4171(3) 0.0556(8) Uani 1 1 d . . . . .
H46 H 0.5746 0.8807 0.3715 0.067 Uiso 1 1 calc R U . . .
C47 C 0.3722(10) 0.3813(8) 0.4271(9) 0.149(4) Uani 0.724(3) 1 d D U P A 1
H47A H 0.3109 0.3645 0.3869 0.179 Uiso 0.724(3) 1 calc R U P A 1
H47B H 0.3840 0.3200 0.4743 0.179 Uiso 0.724(3) 1 calc R U P A 1
Cl1 Cl 0.3057(5) 0.4875(3) 0.4881(3) 0.1955(16) Uani 0.724(3) 1 d D U P A 1
Cl2 Cl 0.5260(5) 0.4108(4) 0.3533(3) 0.1904(16) Uani 0.724(3) 1 d D U P A 1
C47' C 0.5721(17) 0.457(3) 0.436(2) 0.149(4) Uani 0.276(3) 1 d D . P A -2
H47C H 0.6113 0.3925 0.4671 0.179 Uiso 0.276(3) 1 calc R U P A -2
H47D H 0.6346 0.4862 0.3791 0.179 Uiso 0.276(3) 1 calc R U P A -2
Cl1' Cl 0.4133(16) 0.4422(10) 0.4122(11) 0.1955(16) Uani 0.276(3) 1 d D . P A
-2
Cl2' Cl 0.5098(14) 0.5468(9) 0.5169(9) 0.1904(16) Uani 0.276(3) 1 d D . P A -2


_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
O1 N1 1.374(3) . ?
O1 N2 1.379(3) . ?
N1 C1 1.318(3) . ?
N2 C2 1.312(3) . ?
N3 C9 1.403(3) . ?
N3 C18 1.416(3) . ?
N3 C12 1.435(3) . ?
C1 C2 1.432(3) . ?
C1 C5 1.434(3) 2_667 ?
C2 C3 1.453(3) . ?
C3 C4 1.376(3) . ?
C3 C6 1.478(3) . ?
C4 C5 1.432(3) . ?
C5 C5 1.393(5) 2_667 ?
C5 C1 1.434(3) 2_667 ?
C6 C11 1.395(4) . ?
C6 C7 1.399(3) . ?
C7 C8 1.389(3) . ?
C8 C9 1.393(4) . ?
C9 C10 1.402(4) . ?
C10 C11 1.386(3) . ?
C12 C17 1.384(4) . ?
C12 C13 1.391(4) . ?
C13 C14 1.389(4) . ?
C14 C15 1.373(4) . ?
C15 C16 1.383(5) . ?
C16 C17 1.387(4) . ?
C18 C23 1.396(4) . ?
C18 C19 1.397(4) . ?
C19 C20 1.377(5) . ?
C20 C21 1.376(6) . ?
C21 C22 1.388(5) . ?
C22 C23 1.384(4) . ?
O2 N4 1.380(3) . ?
O2 N5 1.381(3) . ?
N4 C24 1.313(4) . ?
N5 C25 1.317(4) . ?
N6 C32 1.403(3) . ?
N6 C35 1.418(4) . ?
N6 C41 1.433(4) . ?
C24 C25 1.430(4) . ?
C24 C28 1.441(4) 2_565 ?
C25 C26 1.449(4) . ?
C26 C27 1.374(4) . ?
C26 C29 1.505(3) . ?
C27 C28 1.436(4) . ?
C28 C28 1.385(6) 2_565 ?
C28 C24 1.441(4) 2_565 ?
C29 C34 1.360(4) . ?
C29 C30 1.395(4) . ?
C30 C31 1.391(4) . ?
C31 C32 1.399(5) . ?
C32 C33 1.391(4) . ?
C33 C34 1.383(4) . ?
C35 C40 1.383(5) . ?
C35 C36 1.391(5) . ?
C36 C37 1.412(6) . ?
C37 C38 1.366(8) . ?
C38 C39 1.372(8) . ?
C39 C40 1.381(5) . ?
C41 C42 1.386(5) . ?
C41 C46 1.389(4) . ?
C42 C43 1.379(5) . ?
C43 C44 1.381(5) . ?
C44 C45 1.373(6) . ?
C45 C46 1.379(5) . ?
C47 Cl1 1.753(8) . ?
C47 Cl2 1.766(8) . ?
C47' Cl2' 1.743(10) . ?
C47' Cl1' 1.776(10) . ?

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 O1 N2 112.19(19) . . ?
C1 N1 O1 104.6(2) . . ?
C2 N2 O1 105.36(19) . . ?
C9 N3 C18 123.1(2) . . ?
C9 N3 C12 118.6(2) . . ?
C18 N3 C12 118.3(2) . . ?
N1 C1 C2 109.5(2) . . ?
N1 C1 C5 127.8(2) . 2_667 ?
C2 C1 C5 122.7(2) . 2_667 ?
N2 C2 C1 108.4(2) . . ?
N2 C2 C3 129.6(2) . . ?
C1 C2 C3 122.0(2) . . ?
C4 C3 C2 113.7(2) . . ?
C4 C3 C6 123.2(2) . . ?
C2 C3 C6 123.1(2) . . ?
C3 C4 C5 124.3(2) . . ?
C5 C5 C4 123.5(3) 2_667 . ?
C5 C5 C1 113.8(3) 2_667 2_667 ?
C4 C5 C1 122.7(2) . 2_667 ?
C11 C6 C7 117.2(2) . . ?
C11 C6 C3 120.7(2) . . ?
C7 C6 C3 122.0(2) . . ?
C8 C7 C6 121.2(2) . . ?
C7 C8 C9 121.2(2) . . ?
C8 C9 C10 117.9(2) . . ?
C8 C9 N3 120.6(2) . . ?
C10 C9 N3 121.5(2) . . ?
C11 C10 C9 120.5(2) . . ?
C10 C11 C6 122.0(2) . . ?
C17 C12 C13 119.4(3) . . ?
C17 C12 N3 120.7(3) . . ?
C13 C12 N3 120.0(2) . . ?
C14 C13 C12 119.8(3) . . ?
C15 C14 C13 120.6(3) . . ?
C14 C15 C16 119.8(3) . . ?
C15 C16 C17 120.1(3) . . ?
C12 C17 C16 120.3(3) . . ?
C23 C18 C19 119.0(3) . . ?
C23 C18 N3 121.4(2) . . ?
C19 C18 N3 119.6(3) . . ?
C20 C19 C18 120.0(3) . . ?
C21 C20 C19 121.4(3) . . ?
C20 C21 C22 118.7(3) . . ?
C23 C22 C21 121.1(3) . . ?
C22 C23 C18 119.7(3) . . ?
N4 O2 N5 112.1(2) . . ?
C24 N4 O2 104.6(2) . . ?
C25 N5 O2 105.0(2) . . ?
C32 N6 C35 120.5(3) . . ?
C32 N6 C41 122.2(3) . . ?
C35 N6 C41 117.2(2) . . ?
N4 C24 C25 109.6(3) . . ?
N4 C24 C28 128.5(3) . 2_565 ?
C25 C24 C28 122.0(3) . 2_565 ?
N5 C25 C24 108.7(3) . . ?
N5 C25 C26 129.3(2) . . ?
C24 C25 C26 122.0(3) . . ?
C27 C26 C25 114.5(2) . . ?
C27 C26 C29 122.6(3) . . ?
C25 C26 C29 122.8(2) . . ?
C26 C27 C28 123.5(3) . . ?
C28 C28 C27 123.6(3) 2_565 . ?
C28 C28 C24 114.4(3) 2_565 2_565 ?
C27 C28 C24 122.0(3) . 2_565 ?
C34 C29 C30 119.7(3) . . ?
C34 C29 C26 119.7(2) . . ?
C30 C29 C26 120.5(3) . . ?
C31 C30 C29 119.5(3) . . ?
C30 C31 C32 121.2(3) . . ?
C33 C32 C31 117.4(3) . . ?
C33 C32 N6 120.8(3) . . ?
C31 C32 N6 121.7(3) . . ?
C34 C33 C32 121.3(3) . . ?
C29 C34 C33 120.8(3) . . ?
C40 C35 C36 119.0(3) . . ?
C40 C35 N6 120.5(3) . . ?
C36 C35 N6 120.4(3) . . ?
C35 C36 C37 118.9(4) . . ?
C38 C37 C36 121.2(4) . . ?
C37 C38 C39 119.1(4) . . ?
C38 C39 C40 120.9(5) . . ?
C39 C40 C35 120.8(4) . . ?
C42 C41 C46 119.7(3) . . ?
C42 C41 N6 121.6(3) . . ?
C46 C41 N6 118.7(3) . . ?
C43 C42 C41 119.8(3) . . ?
C42 C43 C44 120.6(4) . . ?
C45 C44 C43 119.5(3) . . ?
C44 C45 C46 120.7(3) . . ?
C45 C46 C41 119.7(3) . . ?
Cl1 C47 Cl2 109.8(6) . . ?
Cl2' C47' Cl1' 92.2(10) . . ?

_refine_diff_density_max         0.524
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.089


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
_exptl_crystal_preparation       Luminescent
