# Supplementary Information (SI) for Journal of Materials Chemistry C.
# 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_ic21198
_database_code_depnum_ccdc_archive 'CCDC 2347701'
loop_
_audit_author_name
_audit_author_address
'RongHuei Yi'
;National Taiwan University department of Chemistry
Taiwan
;
_audit_update_record             
;
2024-09-07 deposited with the CCDC.	2024-09-30 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            'C36 H24 N2'
_chemical_formula_weight         484.57

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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. 
;
# start Validation Reply Form
_vrf_PLAT340_ic21198             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01285 Ang.  
RESPONSE: This alert is a consequence of the relatively low quality of
the diffraction data.
;
# end Validation Reply Form



loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   37.779(2)
_cell_length_b                   50.791(3)
_cell_length_c                   10.4737(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20097(2)
_cell_formula_units_Z            32
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2693
_cell_measurement_theta_min      3.2210
_cell_measurement_theta_max      22.6270

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             8128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87320
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2496
_diffrn_reflns_number            32272
_diffrn_reflns_av_unetI/netI     0.1768
_diffrn_reflns_av_R_equivalents  0.1123
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -65
_diffrn_reflns_limit_k_max       65
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.209
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        27.499
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11527
_reflns_number_gt                5085
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1495 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -2.9(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11527
_refine_ls_number_parameters     685
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2400
_refine_ls_R_factor_gt           0.0877
_refine_ls_wR_factor_ref         0.2892
_refine_ls_wR_factor_gt          0.1847
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_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
N1 N 0.65158(18) 0.66574(13) 0.2701(8) 0.0407(18) Uani 1 1 d . . . . .
N2 N 0.64170(18) 0.76107(13) 0.2552(7) 0.0382(18) Uani 1 1 d . . . . .
C1 C 0.6220(2) 0.65297(17) 0.3195(9) 0.042(2) Uani 1 1 d . . . . .
C2 C 0.5863(2) 0.66106(19) 0.3208(9) 0.047(2) Uani 1 1 d . . . . .
H2A H 0.579162 0.677402 0.285118 0.057 Uiso 1 1 calc R U . . .
C3 C 0.5621(3) 0.6440(2) 0.3768(10) 0.055(3) Uani 1 1 d . . . . .
H3A H 0.537970 0.649149 0.381919 0.066 Uiso 1 1 calc R U . . .
C4 C 0.5722(3) 0.6195(2) 0.4259(10) 0.058(3) Uani 1 1 d . . . . .
H4A H 0.554817 0.608045 0.460339 0.069 Uiso 1 1 calc R U . . .
C5 C 0.6075(3) 0.61194(19) 0.4245(10) 0.051(3) Uani 1 1 d . . . . .
H5A H 0.614252 0.595415 0.459224 0.062 Uiso 1 1 calc R U . . .
C6 C 0.6329(2) 0.62858(16) 0.3722(9) 0.040(2) Uani 1 1 d . . . . .
C7 C 0.6710(3) 0.62715(17) 0.3588(9) 0.043(2) Uani 1 1 d . . . . .
C8 C 0.6974(3) 0.60889(18) 0.3954(9) 0.050(3) Uani 1 1 d . . . . .
H8A H 0.691240 0.593035 0.438003 0.060 Uiso 1 1 calc R U . . .
C9 C 0.7325(3) 0.61458(18) 0.3679(10) 0.052(3) Uani 1 1 d . . . . .
H9A H 0.750332 0.602231 0.390547 0.063 Uiso 1 1 calc R U . . .
C10 C 0.7422(3) 0.63781(18) 0.3082(9) 0.051(3) Uani 1 1 d . . . . .
H10A H 0.766587 0.641341 0.293531 0.062 Uiso 1 1 calc R U . . .
C11 C 0.7170(2) 0.65606(18) 0.2693(10) 0.048(2) Uani 1 1 d . . . . .
H11A H 0.723692 0.671820 0.226715 0.058 Uiso 1 1 calc R U . . .
C12 C 0.6818(2) 0.65042(17) 0.2950(9) 0.040(2) Uani 1 1 d . . . . .
C13 C 0.6521(2) 0.68982(17) 0.2003(8) 0.038(2) Uani 1 1 d . . . . .
C14 C 0.6632(2) 0.68966(18) 0.0730(9) 0.043(2) Uani 1 1 d . . . . .
H14A H 0.668654 0.673428 0.032509 0.051 Uiso 1 1 calc R U . . .
C15 C 0.6662(2) 0.71288(17) 0.0059(10) 0.046(2) Uani 1 1 d . . . . .
H15A H 0.673835 0.712707 -0.080586 0.055 Uiso 1 1 calc R U . . .
C16 C 0.6580(2) 0.73663(17) 0.0657(9) 0.042(2) Uani 1 1 d . . . . .
H16A H 0.660404 0.752797 0.020845 0.050 Uiso 1 1 calc R U . . .
C17 C 0.6465(2) 0.73643(16) 0.1912(9) 0.037(2) Uani 1 1 d . . . . .
C18 C 0.6433(2) 0.71339(16) 0.2590(9) 0.039(2) Uani 1 1 d . . . . .
H18A H 0.635112 0.713609 0.344765 0.046 Uiso 1 1 calc R U . . .
C19 C 0.6711(2) 0.77386(17) 0.3093(9) 0.039(2) Uani 1 1 d . . . . .
C20 C 0.7070(2) 0.77011(19) 0.2855(10) 0.049(3) Uani 1 1 d . . . . .
H20A H 0.714854 0.757428 0.225087 0.058 Uiso 1 1 calc R U . . .
C21 C 0.7312(3) 0.78561(19) 0.3532(10) 0.051(3) Uani 1 1 d . . . . .
H21A H 0.755874 0.783359 0.338884 0.061 Uiso 1 1 calc R U . . .
C22 C 0.7198(3) 0.8042(2) 0.4412(10) 0.052(3) Uani 1 1 d . . . . .
H22A H 0.736739 0.814606 0.485289 0.062 Uiso 1 1 calc R U . . .
C23 C 0.6837(2) 0.80801(19) 0.4661(10) 0.047(2) Uani 1 1 d . . . . .
H23A H 0.676179 0.820615 0.527296 0.056 Uiso 1 1 calc R U . . .
C24 C 0.6590(2) 0.79279(16) 0.3987(9) 0.039(2) Uani 1 1 d . . . . .
C25 C 0.6205(2) 0.79097(16) 0.4015(9) 0.037(2) Uani 1 1 d . . . . .
C26 C 0.5950(2) 0.80456(18) 0.4708(9) 0.042(2) Uani 1 1 d . . . . .
H26A H 0.601600 0.818091 0.528804 0.051 Uiso 1 1 calc R U . . .
C27 C 0.5597(2) 0.79788(17) 0.4532(9) 0.041(2) Uani 1 1 d . . . . .
H27A H 0.541837 0.806764 0.500491 0.049 Uiso 1 1 calc R U . . .
C28 C 0.5501(2) 0.77831(16) 0.3669(8) 0.039(2) Uani 1 1 d . . . . .
H28A H 0.525760 0.774149 0.357624 0.046 Uiso 1 1 calc R U . . .
C29 C 0.5747(2) 0.76449(16) 0.2933(9) 0.038(2) Uani 1 1 d . . . . .
C30 C 0.6103(2) 0.77119(17) 0.3119(8) 0.036(2) Uani 1 1 d . . . . .
C31 C 0.5620(2) 0.74474(16) 0.2000(9) 0.037(2) Uani 1 1 d . . . . .
C32 C 0.5381(2) 0.72490(17) 0.2387(9) 0.041(2) Uani 1 1 d . . . . .
H32A H 0.530829 0.724038 0.325391 0.049 Uiso 1 1 calc R U . . .
C33 C 0.5252(2) 0.70665(19) 0.1521(9) 0.043(2) Uani 1 1 d . . . . .
H33A H 0.509401 0.693294 0.180268 0.052 Uiso 1 1 calc R U . . .
C34 C 0.5350(2) 0.70771(17) 0.0263(9) 0.042(2) Uani 1 1 d . . . . .
H34A H 0.526240 0.695002 -0.032288 0.050 Uiso 1 1 calc R U . . .
C35 C 0.5577(2) 0.72744(17) -0.0155(9) 0.044(2) Uani 1 1 d . . . . .
H35A H 0.564436 0.728265 -0.102814 0.052 Uiso 1 1 calc R U . . .
C36 C 0.5707(2) 0.74599(17) 0.0705(8) 0.041(2) Uani 1 1 d . . . . .
H36A H 0.585655 0.759695 0.040732 0.050 Uiso 1 1 calc R U . . .
N3 N 0.60686(19) 0.67207(13) 0.7352(7) 0.0408(19) Uani 1 1 d . . . . .
N4 N 0.60873(18) 0.57657(13) 0.7623(7) 0.0405(18) Uani 1 1 d . . . . .
C37 C 0.6382(2) 0.68442(17) 0.6968(9) 0.039(2) Uani 1 1 d . . . . .
C38 C 0.6726(2) 0.67617(19) 0.7119(9) 0.047(2) Uani 1 1 d . . . . .
H38A H 0.677881 0.659915 0.752495 0.057 Uiso 1 1 calc R U . . .
C39 C 0.6994(3) 0.69228(19) 0.6660(9) 0.048(2) Uani 1 1 d . . . . .
H39A H 0.723336 0.686959 0.674868 0.057 Uiso 1 1 calc R U . . .
C40 C 0.6915(3) 0.71624(19) 0.6067(9) 0.048(3) Uani 1 1 d . . . . .
H40A H 0.710307 0.727033 0.576771 0.058 Uiso 1 1 calc R U . . .
C41 C 0.6570(3) 0.72453(18) 0.5910(9) 0.045(2) Uani 1 1 d . . . . .
H41A H 0.651963 0.740816 0.550216 0.055 Uiso 1 1 calc R U . . .
C42 C 0.6293(2) 0.70852(18) 0.6361(10) 0.040(2) Uani 1 1 d . . . . .
C43 C 0.5912(2) 0.71045(16) 0.6363(9) 0.037(2) Uani 1 1 d . . . . .
C44 C 0.5668(2) 0.72861(18) 0.5880(8) 0.043(2) Uani 1 1 d . . . . .
H44A H 0.574936 0.744197 0.547294 0.052 Uiso 1 1 calc R U . . .
C45 C 0.5309(2) 0.72387(19) 0.5994(9) 0.044(2) Uani 1 1 d . . . . .
H45A H 0.514415 0.736422 0.567798 0.053 Uiso 1 1 calc R U . . .
C46 C 0.5186(3) 0.70087(18) 0.6568(9) 0.046(2) Uani 1 1 d . . . . .
H46A H 0.493869 0.697874 0.662674 0.055 Uiso 1 1 calc R U . . .
C47 C 0.5418(2) 0.68227(17) 0.7056(9) 0.039(2) Uani 1 1 d . . . . .
H47A H 0.533379 0.666622 0.744901 0.047 Uiso 1 1 calc R U . . .
C48 C 0.5782(2) 0.68739(16) 0.6949(9) 0.038(2) Uani 1 1 d . . . . .
C49 C 0.6044(2) 0.64872(17) 0.8105(9) 0.040(2) Uani 1 1 d . . . . .
C50 C 0.5946(2) 0.65009(18) 0.9373(9) 0.043(2) Uani 1 1 d . . . . .
H50A H 0.590786 0.666748 0.976183 0.052 Uiso 1 1 calc R U . . .
C51 C 0.5903(2) 0.62729(17) 1.0083(10) 0.047(2) Uani 1 1 d . . . . .
H51A H 0.583488 0.628325 1.095394 0.056 Uiso 1 1 calc R U . . .
C52 C 0.5960(2) 0.60309(18) 0.9523(9) 0.044(2) Uani 1 1 d . . . . .
H52A H 0.592789 0.587416 1.000433 0.053 Uiso 1 1 calc R U . . .
C53 C 0.6064(2) 0.60168(17) 0.8256(9) 0.038(2) Uani 1 1 d . . . . .
C54 C 0.6106(2) 0.62435(16) 0.7532(9) 0.041(2) Uani 1 1 d . . . . .
H54A H 0.617474 0.623305 0.666113 0.049 Uiso 1 1 calc R U . . .
C55 C 0.5778(2) 0.56433(17) 0.7175(9) 0.041(2) Uani 1 1 d . . . . .
C56 C 0.5425(2) 0.56894(19) 0.7521(10) 0.050(3) Uani 1 1 d . . . . .
H56A H 0.536708 0.581876 0.814180 0.060 Uiso 1 1 calc R U . . .
C57 C 0.5165(3) 0.55419(19) 0.6938(11) 0.059(3) Uani 1 1 d . . . . .
H57A H 0.492384 0.556881 0.716489 0.070 Uiso 1 1 calc R U . . .
C58 C 0.5250(3) 0.53542(19) 0.6019(11) 0.055(3) Uani 1 1 d . . . . .
H58A H 0.506669 0.525392 0.563560 0.066 Uiso 1 1 calc R U . . .
C59 C 0.5596(3) 0.53106(18) 0.5654(10) 0.048(2) Uani 1 1 d . . . . .
H59A H 0.565042 0.518374 0.501653 0.057 Uiso 1 1 calc R U . . .
C60 C 0.5867(3) 0.54570(17) 0.6240(9) 0.044(2) Uani 1 1 d . . . . .
C61 C 0.6252(3) 0.54623(17) 0.6118(9) 0.040(2) Uani 1 1 d . . . . .
C62 C 0.6486(2) 0.53168(18) 0.5386(9) 0.044(2) Uani 1 1 d . . . . .
H62A H 0.640163 0.518559 0.481580 0.053 Uiso 1 1 calc R U . . .
C63 C 0.6845(3) 0.53652(17) 0.5496(9) 0.044(2) Uani 1 1 d . . . . .
H63A H 0.700829 0.526622 0.500147 0.052 Uiso 1 1 calc R U . . .
C64 C 0.6969(2) 0.55606(17) 0.6337(9) 0.043(2) Uani 1 1 d . . . . .
H64A H 0.721624 0.559225 0.638595 0.052 Uiso 1 1 calc R U . . .
C65 C 0.6743(2) 0.57093(16) 0.7102(9) 0.040(2) Uani 1 1 d . . . . .
C66 C 0.6379(2) 0.56561(17) 0.6974(8) 0.038(2) Uani 1 1 d . . . . .
C67 C 0.6901(2) 0.59058(18) 0.7995(9) 0.041(2) Uani 1 1 d . . . . .
C68 C 0.6831(2) 0.58939(17) 0.9292(8) 0.043(2) Uani 1 1 d . . . . .
H68A H 0.667334 0.576374 0.961129 0.051 Uiso 1 1 calc R U . . .
C69 C 0.6990(2) 0.60725(18) 1.0140(10) 0.048(2) Uani 1 1 d . . . . .
H69A H 0.693472 0.606768 1.102424 0.057 Uiso 1 1 calc R U . . .
C70 C 0.7231(2) 0.62572(19) 0.9668(9) 0.047(2) Uani 1 1 d . . . . .
H70A H 0.734625 0.637433 1.024080 0.056 Uiso 1 1 calc R U . . .
C71 C 0.7304(3) 0.62711(18) 0.8369(10) 0.049(3) Uani 1 1 d . . . . .
H71A H 0.746356 0.639909 0.804353 0.058 Uiso 1 1 calc R U . . .
C72 C 0.7138(2) 0.60934(18) 0.7559(10) 0.046(2) Uani 1 1 d . . . . .
H72A H 0.718874 0.610072 0.667143 0.055 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
N1 C1 1.392(11) . ?
N1 C12 1.405(10) . ?
N1 C13 1.425(10) . ?
N2 C19 1.407(10) . ?
N2 C30 1.422(10) . ?
N2 C17 1.431(10) . ?
C1 C2 1.408(13) . ?
C1 C6 1.417(12) . ?
C2 C3 1.389(12) . ?
C3 C4 1.399(13) . ?
C4 C5 1.387(14) . ?
C5 C6 1.391(12) . ?
C6 C7 1.450(13) . ?
C7 C8 1.415(13) . ?
C7 C12 1.417(12) . ?
C8 C9 1.387(13) . ?
C9 C10 1.385(13) . ?
C10 C11 1.389(12) . ?
C11 C12 1.390(12) . ?
C13 C18 1.386(11) . ?
C13 C14 1.398(12) . ?
C14 C15 1.378(12) . ?
C15 C16 1.394(12) . ?
C16 C17 1.386(12) . ?
C17 C18 1.374(11) . ?
C19 C20 1.392(12) . ?
C19 C24 1.418(12) . ?
C20 C21 1.400(13) . ?
C21 C22 1.389(13) . ?
C22 C23 1.399(12) . ?
C23 C24 1.403(12) . ?
C24 C25 1.457(12) . ?
C25 C26 1.390(12) . ?
C25 C30 1.428(12) . ?
C26 C27 1.391(12) . ?
C27 C28 1.390(12) . ?
C28 C29 1.397(12) . ?
C29 C30 1.400(11) . ?
C29 C31 1.481(12) . ?
C31 C36 1.397(12) . ?
C31 C32 1.411(12) . ?
C32 C33 1.386(12) . ?
C33 C34 1.370(13) . ?
C34 C35 1.391(12) . ?
C35 C36 1.392(11) . ?
N3 C37 1.399(10) . ?
N3 C48 1.400(10) . ?
N3 C49 1.427(10) . ?
N4 C55 1.406(11) . ?
N4 C66 1.410(10) . ?
N4 C53 1.440(10) . ?
C37 C38 1.374(12) . ?
C37 C42 1.420(12) . ?
C38 C39 1.387(13) . ?
C39 C40 1.398(12) . ?
C40 C41 1.382(12) . ?
C41 C42 1.406(12) . ?
C42 C43 1.442(12) . ?
C43 C44 1.398(12) . ?
C43 C48 1.411(11) . ?
C44 C45 1.385(12) . ?
C45 C46 1.393(12) . ?
C46 C47 1.386(12) . ?
C47 C48 1.402(11) . ?
C49 C50 1.380(13) . ?
C49 C54 1.395(12) . ?
C50 C51 1.385(12) . ?
C51 C52 1.378(12) . ?
C52 C53 1.386(12) . ?
C53 C54 1.388(11) . ?
C55 C56 1.399(12) . ?
C55 C60 1.403(12) . ?
C56 C57 1.380(13) . ?
C57 C58 1.393(13) . ?
C58 C59 1.379(13) . ?
C59 C60 1.406(13) . ?
C60 C61 1.458(13) . ?
C61 C62 1.386(12) . ?
C61 C66 1.416(12) . ?
C62 C63 1.382(12) . ?
C63 C64 1.407(12) . ?
C64 C65 1.394(12) . ?
C65 C66 1.407(12) . ?
C65 C67 1.493(12) . ?
C67 C72 1.385(12) . ?
C67 C68 1.385(12) . ?
C68 C69 1.405(12) . ?
C69 C70 1.398(13) . ?
C70 C71 1.390(13) . ?
C71 C72 1.389(13) . ?

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
C1 N1 C12 109.0(7) . . ?
C1 N1 C13 126.9(7) . . ?
C12 N1 C13 124.1(8) . . ?
C19 N2 C30 108.9(7) . . ?
C19 N2 C17 119.6(7) . . ?
C30 N2 C17 128.1(7) . . ?
N1 C1 C2 129.5(8) . . ?
N1 C1 C6 108.6(8) . . ?
C2 C1 C6 121.9(8) . . ?
C3 C2 C1 116.9(9) . . ?
C2 C3 C4 122.0(10) . . ?
C5 C4 C3 120.4(10) . . ?
C4 C5 C6 119.8(9) . . ?
C5 C6 C1 119.0(9) . . ?
C5 C6 C7 133.9(9) . . ?
C1 C6 C7 107.1(7) . . ?
C8 C7 C12 118.2(9) . . ?
C8 C7 C6 135.0(9) . . ?
C12 C7 C6 106.8(7) . . ?
C9 C8 C7 118.8(9) . . ?
C10 C9 C8 121.6(9) . . ?
C9 C10 C11 121.3(9) . . ?
C10 C11 C12 117.5(9) . . ?
C11 C12 N1 128.9(8) . . ?
C11 C12 C7 122.6(8) . . ?
N1 C12 C7 108.5(8) . . ?
C18 C13 C14 120.0(8) . . ?
C18 C13 N1 120.7(8) . . ?
C14 C13 N1 119.2(8) . . ?
C15 C14 C13 120.5(9) . . ?
C14 C15 C16 119.5(9) . . ?
C17 C16 C15 119.4(9) . . ?
C18 C17 C16 121.6(8) . . ?
C18 C17 N2 119.5(8) . . ?
C16 C17 N2 118.5(8) . . ?
C17 C18 C13 119.1(9) . . ?
C20 C19 N2 129.4(9) . . ?
C20 C19 C24 121.7(8) . . ?
N2 C19 C24 108.9(8) . . ?
C19 C20 C21 118.0(9) . . ?
C22 C21 C20 121.0(9) . . ?
C21 C22 C23 121.4(9) . . ?
C22 C23 C24 118.6(9) . . ?
C23 C24 C19 119.4(9) . . ?
C23 C24 C25 133.5(9) . . ?
C19 C24 C25 107.0(8) . . ?
C26 C25 C30 120.4(8) . . ?
C26 C25 C24 132.1(9) . . ?
C30 C25 C24 107.5(7) . . ?
C25 C26 C27 118.4(9) . . ?
C28 C27 C26 120.6(9) . . ?
C27 C28 C29 123.1(8) . . ?
C28 C29 C30 116.1(8) . . ?
C28 C29 C31 119.2(8) . . ?
C30 C29 C31 124.7(8) . . ?
C29 C30 N2 130.9(8) . . ?
C29 C30 C25 121.5(8) . . ?
N2 C30 C25 107.7(7) . . ?
C36 C31 C32 117.5(8) . . ?
C36 C31 C29 122.2(8) . . ?
C32 C31 C29 120.2(8) . . ?
C33 C32 C31 121.0(9) . . ?
C34 C33 C32 120.5(9) . . ?
C33 C34 C35 119.9(9) . . ?
C34 C35 C36 120.1(9) . . ?
C35 C36 C31 121.0(9) . . ?
C37 N3 C48 108.7(7) . . ?
C37 N3 C49 125.9(7) . . ?
C48 N3 C49 125.3(7) . . ?
C55 N4 C66 108.3(7) . . ?
C55 N4 C53 119.7(7) . . ?
C66 N4 C53 128.3(7) . . ?
C38 C37 N3 129.1(8) . . ?
C38 C37 C42 122.6(8) . . ?
N3 C37 C42 108.3(7) . . ?
C37 C38 C39 118.0(9) . . ?
C38 C39 C40 120.9(9) . . ?
C41 C40 C39 121.2(9) . . ?
C40 C41 C42 119.1(9) . . ?
C41 C42 C37 118.2(9) . . ?
C41 C42 C43 134.7(9) . . ?
C37 C42 C43 107.1(8) . . ?
C44 C43 C48 118.3(8) . . ?
C44 C43 C42 134.6(8) . . ?
C48 C43 C42 107.0(7) . . ?
C45 C44 C43 120.0(8) . . ?
C44 C45 C46 120.6(9) . . ?
C47 C46 C45 121.4(9) . . ?
C46 C47 C48 117.6(8) . . ?
N3 C48 C47 129.1(8) . . ?
N3 C48 C43 108.8(7) . . ?
C47 C48 C43 122.1(8) . . ?
C50 C49 C54 120.2(9) . . ?
C50 C49 N3 120.5(9) . . ?
C54 C49 N3 119.2(8) . . ?
C49 C50 C51 120.3(9) . . ?
C52 C51 C50 120.0(10) . . ?
C51 C52 C53 119.8(9) . . ?
C52 C53 C54 120.8(9) . . ?
C52 C53 N4 120.2(8) . . ?
C54 C53 N4 118.5(8) . . ?
C53 C54 C49 118.8(9) . . ?
C56 C55 C60 121.6(9) . . ?
C56 C55 N4 129.1(9) . . ?
C60 C55 N4 109.3(8) . . ?
C57 C56 C55 118.2(10) . . ?
C56 C57 C58 120.8(10) . . ?
C59 C58 C57 121.5(9) . . ?
C58 C59 C60 118.9(9) . . ?
C55 C60 C59 119.1(9) . . ?
C55 C60 C61 106.8(8) . . ?
C59 C60 C61 134.1(9) . . ?
C62 C61 C66 120.2(8) . . ?
C62 C61 C60 132.5(9) . . ?
C66 C61 C60 107.2(8) . . ?
C63 C62 C61 119.1(9) . . ?
C62 C63 C64 120.3(9) . . ?
C65 C64 C63 122.6(9) . . ?
C64 C65 C66 116.1(8) . . ?
C64 C65 C67 118.5(8) . . ?
C66 C65 C67 125.4(8) . . ?
C65 C66 N4 129.9(8) . . ?
C65 C66 C61 121.8(8) . . ?
N4 C66 C61 108.3(7) . . ?
C72 C67 C68 118.5(9) . . ?
C72 C67 C65 120.8(8) . . ?
C68 C67 C65 120.6(8) . . ?
C67 C68 C69 120.6(9) . . ?
C70 C69 C68 119.3(9) . . ?
C71 C70 C69 120.6(10) . . ?
C72 C71 C70 118.4(10) . . ?
C67 C72 C71 122.5(9) . . ?

_refine_diff_density_max         0.380
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.094



####################################################################### 
# 
# 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_ic22033
_database_code_depnum_ccdc_archive 'CCDC 2347702'
loop_
_audit_author_name
_audit_author_address
'RongHuei Yi'
;National Taiwan University department of Chemistry
Taiwan
;
_audit_update_record             
;
2024-09-07 deposited with the CCDC.	2024-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H28 N2'
_chemical_formula_weight         560.66

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'
# start Validation Reply Form
_vrf_PLAT097_ic22033             
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.83 eA-3  
RESPONSE: There is no chemically sensible species corresponding to this 
residual density peak. The alert maybe due to crystal imperfections or 
unaccounted twin.
;
_vrf_PLAT094_ic22033             
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       5.55 Report
RESPONSE: There is no chemically sensible species corresponding to this 
residual density peak. The alert maybe due to crystal imperfections or 
unaccounted twin.
;
# end Validation Reply Form

_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                   11.8500(4)
_cell_length_b                   14.5179(4)
_cell_length_c                   18.7751(6)
_cell_angle_alpha                101.0450(12)
_cell_angle_beta                 97.0994(12)
_cell_angle_gamma                110.3670(11)
_cell_volume                     2907.75(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      3.36
_cell_measurement_theta_max      78.06

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.570
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.9034
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
; 
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015). 
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination" 
J. Appl. Cryst. 48, 3-10. 
doi:10.1107/S1600576714022985 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I-mu-S microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE, PhotonIII_C28'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58059
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.451
_diffrn_reflns_theta_max         78.677
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             11845
_reflns_number_gt                10810
_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 APEX4'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0700P)²+1.7564P] 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         11845
_refine_ls_number_parameters     793
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1312
_refine_ls_wR_factor_gt          0.1273
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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
N1 N 0.49808(11) 1.11718(9) 0.77113(6) 0.0172(2) Uani 1 1 d . . . . .
N2 N 0.46456(11) 0.77788(9) 0.64728(6) 0.0167(2) Uani 1 1 d . . . . .
C1 C 0.40237(13) 1.12504(10) 0.80619(8) 0.0183(3) Uani 1 1 d . . . . .
C2 C 0.27842(14) 1.09532(12) 0.77502(9) 0.0234(3) Uani 1 1 d . . . . .
H2A H 0.247234 1.064971 0.723464 0.028 Uiso 1 1 calc R U . . .
C3 C 0.20213(15) 1.11176(13) 0.82222(9) 0.0291(3) Uani 1 1 d . . . . .
H3A H 0.117072 1.092297 0.802459 0.035 Uiso 1 1 calc R U . . .
C4 C 0.24764(16) 1.15645(13) 0.89840(9) 0.0289(3) Uani 1 1 d . . . . .
H4A H 0.193166 1.166636 0.929350 0.035 Uiso 1 1 calc R U . . .
C5 C 0.37080(15) 1.18577(11) 0.92887(8) 0.0228(3) Uani 1 1 d . . . . .
H5A H 0.401555 1.215882 0.980480 0.027 Uiso 1 1 calc R U . . .
C6 C 0.44955(14) 1.17023(10) 0.88216(8) 0.0186(3) Uani 1 1 d . . . . .
C7 C 0.57952(13) 1.19061(10) 0.89486(8) 0.0181(3) Uani 1 1 d . . . . .
C8 C 0.67167(14) 1.23320(10) 0.95893(8) 0.0202(3) Uani 1 1 d . . . . .
H8A H 0.653101 1.254303 1.005618 0.024 Uiso 1 1 calc R U . . .
C9 C 0.79062(14) 1.24415(10) 0.95325(8) 0.0213(3) Uani 1 1 d . . . . .
H9A H 0.854258 1.271870 0.996517 0.026 Uiso 1 1 calc R U . . .
C10 C 0.81776(13) 1.21468(10) 0.88425(8) 0.0197(3) Uani 1 1 d . . . . .
H10A H 0.900547 1.224132 0.881905 0.024 Uiso 1 1 calc R U . . .
C11 C 0.72853(13) 1.17189(10) 0.81850(8) 0.0175(3) Uani 1 1 d . . . . .
C12 C 0.60725(13) 1.15787(10) 0.82541(7) 0.0165(3) Uani 1 1 d . . . . .
C13 C 0.76885(13) 1.15063(10) 0.74745(8) 0.0175(3) Uani 1 1 d . . . . .
C14 C 0.85318(13) 1.10332(11) 0.74145(8) 0.0202(3) Uani 1 1 d . . . . .
H14A H 0.881328 1.081684 0.782379 0.024 Uiso 1 1 calc R U . . .
C15 C 0.89624(14) 1.08760(11) 0.67659(9) 0.0237(3) Uani 1 1 d . . . . .
H15A H 0.953154 1.055065 0.673305 0.028 Uiso 1 1 calc R U . . .
C16 C 0.85637(15) 1.11928(12) 0.61643(8) 0.0257(3) Uani 1 1 d . . . . .
H16A H 0.884587 1.107414 0.571647 0.031 Uiso 1 1 calc R U . . .
C17 C 0.77486(14) 1.16849(12) 0.62226(8) 0.0242(3) Uani 1 1 d . . . . .
H17A H 0.748996 1.191833 0.581684 0.029 Uiso 1 1 calc R U . . .
C18 C 0.73092(13) 1.18381(11) 0.68700(8) 0.0202(3) Uani 1 1 d . . . . .
H18A H 0.674724 1.217049 0.690224 0.024 Uiso 1 1 calc R U . . .
C19 C 0.47170(12) 1.03948(10) 0.70415(7) 0.0161(3) Uani 1 1 d . . . . .
C20 C 0.48478(12) 0.94890(10) 0.70830(7) 0.0158(3) Uani 1 1 d . . . . .
H20A H 0.515144 0.939815 0.754608 0.019 Uiso 1 1 calc R U . . .
C21 C 0.45282(12) 0.87185(10) 0.64379(7) 0.0156(3) Uani 1 1 d . . . . .
C22 C 0.40968(13) 0.88582(10) 0.57589(8) 0.0179(3) Uani 1 1 d . . . . .
H22A H 0.390298 0.833808 0.531738 0.021 Uiso 1 1 calc R U . . .
C23 C 0.39505(13) 0.97576(11) 0.57281(8) 0.0197(3) Uani 1 1 d . . . . .
H23A H 0.363874 0.984622 0.526592 0.024 Uiso 1 1 calc R U . . .
C24 C 0.42580(13) 1.05319(10) 0.63710(8) 0.0189(3) Uani 1 1 d . . . . .
H24A H 0.415440 1.114702 0.635043 0.023 Uiso 1 1 calc R U . . .
C25 C 0.58015(13) 0.77105(10) 0.66167(7) 0.0172(3) Uani 1 1 d . . . . .
C26 C 0.69365(14) 0.84829(11) 0.69422(8) 0.0217(3) Uani 1 1 d . . . . .
H26A H 0.701413 0.916660 0.711004 0.026 Uiso 1 1 calc R U . . .
C27 C 0.79530(14) 0.82168(12) 0.70126(9) 0.0249(3) Uani 1 1 d . . . . .
H27A H 0.874171 0.872859 0.723711 0.030 Uiso 1 1 calc R U . . .
C28 C 0.78448(14) 0.72123(12) 0.67608(9) 0.0241(3) Uani 1 1 d . . . . .
H28A H 0.855855 0.705366 0.681699 0.029 Uiso 1 1 calc R U . . .
C29 C 0.67104(14) 0.64467(11) 0.64307(8) 0.0215(3) Uani 1 1 d . . . . .
H29A H 0.663950 0.576591 0.625654 0.026 Uiso 1 1 calc R U . . .
C30 C 0.56706(13) 0.66970(10) 0.63592(7) 0.0177(3) Uani 1 1 d . . . . .
C31 C 0.43816(13) 0.61135(10) 0.60458(8) 0.0179(3) Uani 1 1 d . . . . .
C32 C 0.37260(14) 0.50817(11) 0.57096(8) 0.0223(3) Uani 1 1 d . . . . .
H32A H 0.413703 0.462348 0.565230 0.027 Uiso 1 1 calc R U . . .
C33 C 0.24702(15) 0.47411(11) 0.54622(8) 0.0240(3) Uani 1 1 d . . . . .
H33A H 0.201270 0.404412 0.522436 0.029 Uiso 1 1 calc R U . . .
C34 C 0.18682(13) 0.54145(11) 0.55595(8) 0.0209(3) Uani 1 1 d . . . . .
H34A H 0.100085 0.515618 0.539193 0.025 Uiso 1 1 calc R U . . .
C35 C 0.24858(13) 0.64545(11) 0.58932(7) 0.0176(3) Uani 1 1 d . . . . .
C36 C 0.37688(13) 0.67968(10) 0.61254(7) 0.0166(3) Uani 1 1 d . . . . .
C37 C 0.17760(13) 0.71194(11) 0.59831(8) 0.0187(3) Uani 1 1 d . . . . .
C38 C 0.09920(13) 0.71354(11) 0.53700(8) 0.0217(3) Uani 1 1 d . . . . .
H38A H 0.090560 0.671190 0.489674 0.026 Uiso 1 1 calc R U . . .
C39 C 0.03373(14) 0.77652(12) 0.54461(9) 0.0262(3) Uani 1 1 d . . . . .
H39A H -0.019369 0.777110 0.502570 0.031 Uiso 1 1 calc R U . . .
C40 C 0.04581(15) 0.83850(13) 0.61347(10) 0.0291(3) Uani 1 1 d . . . . .
H40A H 0.002160 0.882464 0.618498 0.035 Uiso 1 1 calc R U . . .
C41 C 0.12176(15) 0.83627(12) 0.67509(9) 0.0276(3) Uani 1 1 d . . . . .
H41A H 0.128796 0.877787 0.722461 0.033 Uiso 1 1 calc R U . . .
C42 C 0.18746(14) 0.77354(11) 0.66767(8) 0.0220(3) Uani 1 1 d . . . . .
H42A H 0.239472 0.772485 0.710024 0.026 Uiso 1 1 calc R U . . .
N3 N 0.48209(11) 0.61254(9) 0.26688(6) 0.0178(2) Uani 1 1 d . . . . .
N4 N 0.51952(11) 0.29538(9) 0.15169(6) 0.0171(2) Uani 1 1 d . . . . .
C43 C 0.57488(13) 0.67903(10) 0.32778(8) 0.0185(3) Uani 1 1 d . . . . .
C44 C 0.70016(14) 0.72732(11) 0.33083(8) 0.0222(3) Uani 1 1 d . . . . .
H44A H 0.734471 0.717813 0.288183 0.027 Uiso 1 1 calc R U . . .
C45 C 0.77305(15) 0.78987(12) 0.39850(9) 0.0259(3) Uani 1 1 d . . . . .
H45A H 0.858669 0.824455 0.401930 0.031 Uiso 1 1 calc R U . . .
C46 C 0.72333(15) 0.80332(12) 0.46208(9) 0.0268(3) Uani 1 1 d . . . . .
H46A H 0.775629 0.846296 0.507727 0.032 Uiso 1 1 calc R U . . .
C47 C 0.59885(15) 0.75451(11) 0.45877(8) 0.0228(3) Uani 1 1 d . . . . .
H47A H 0.565266 0.763281 0.501793 0.027 Uiso 1 1 calc R U . . .
C48 C 0.52321(14) 0.69189(10) 0.39078(8) 0.0190(3) Uani 1 1 d . . . . .
C49 C 0.39315(14) 0.63010(10) 0.36788(8) 0.0189(3) Uani 1 1 d . . . . .
C50 C 0.29769(14) 0.61086(11) 0.40648(8) 0.0216(3) Uani 1 1 d . . . . .
H50A H 0.312621 0.642135 0.457868 0.026 Uiso 1 1 calc R U . . .
C51 C 0.18089(14) 0.54533(12) 0.36842(8) 0.0230(3) Uani 1 1 d . . . . .
H51A H 0.115407 0.529421 0.394283 0.028 Uiso 1 1 calc R U . . .
C52 C 0.15819(14) 0.50230(11) 0.29235(8) 0.0210(3) Uani 1 1 d . . . . .
H52A H 0.076545 0.458882 0.267485 0.025 Uiso 1 1 calc R U . . .
C53 C 0.25091(13) 0.52058(11) 0.25126(8) 0.0185(3) Uani 1 1 d . . . . .
C54 C 0.37044(13) 0.58288(10) 0.29138(8) 0.0173(3) Uani 1 1 d . . . . .
C55 C 0.21700(13) 0.47836(11) 0.16965(8) 0.0182(3) Uani 1 1 d . . . . .
C56 C 0.14048(13) 0.37675(11) 0.13930(8) 0.0199(3) Uani 1 1 d . . . . .
H56A H 0.113270 0.333942 0.171291 0.024 Uiso 1 1 calc R U . . .
C57 C 0.10338(14) 0.33711(12) 0.06300(8) 0.0234(3) Uani 1 1 d . . . . .
H57A H 0.052609 0.267342 0.043172 0.028 Uiso 1 1 calc R U . . .
C58 C 0.14050(14) 0.39943(12) 0.01566(8) 0.0254(3) Uani 1 1 d . . . . .
H58A H 0.115200 0.372648 -0.036564 0.031 Uiso 1 1 calc R U . . .
C59 C 0.21482(15) 0.50113(12) 0.04533(8) 0.0249(3) Uani 1 1 d . . . . .
H59A H 0.239386 0.544231 0.013162 0.030 Uiso 1 1 calc R U . . .
C60 C 0.25363(14) 0.54051(11) 0.12146(8) 0.0217(3) Uani 1 1 d . . . . .
H60A H 0.305400 0.610094 0.141015 0.026 Uiso 1 1 calc R U . . .
C61 C 0.51177(13) 0.55247(10) 0.20742(7) 0.0169(3) Uani 1 1 d . . . . .
C62 C 0.56322(14) 0.59694(11) 0.15388(8) 0.0198(3) Uani 1 1 d . . . . .
H62A H 0.574906 0.665420 0.155135 0.024 Uiso 1 1 calc R U . . .
C63 C 0.59753(14) 0.54046(11) 0.09840(8) 0.0215(3) Uani 1 1 d . . . . .
H63A H 0.632223 0.570257 0.061343 0.026 Uiso 1 1 calc R U . . .
C64 C 0.58122(13) 0.44054(11) 0.09698(8) 0.0189(3) Uani 1 1 d . . . . .
H64A H 0.603235 0.401648 0.058459 0.023 Uiso 1 1 calc R U . . .
C65 C 0.53259(12) 0.39757(10) 0.15209(7) 0.0163(3) Uani 1 1 d . . . . .
C66 C 0.49669(12) 0.45273(10) 0.20739(7) 0.0164(3) Uani 1 1 d . . . . .
H66A H 0.462422 0.423059 0.244610 0.020 Uiso 1 1 calc R U . . .
C67 C 0.40451(13) 0.21468(10) 0.13161(8) 0.0182(3) Uani 1 1 d . . . . .
C68 C 0.28856(14) 0.21870(12) 0.12666(9) 0.0245(3) Uani 1 1 d . . . . .
H68A H 0.278606 0.281599 0.139181 0.029 Uiso 1 1 calc R U . . .
C69 C 0.18773(15) 0.12728(13) 0.10271(10) 0.0289(3) Uani 1 1 d . . . . .
H69A H 0.107276 0.127787 0.099057 0.035 Uiso 1 1 calc R U . . .
C70 C 0.20163(15) 0.03443(12) 0.08383(9) 0.0279(3) Uani 1 1 d . . . . .
H70A H 0.130836 -0.026926 0.067937 0.033 Uiso 1 1 calc R U . . .
C71 C 0.31766(14) 0.03103(11) 0.08807(8) 0.0235(3) Uani 1 1 d . . . . .
H71A H 0.327163 -0.031990 0.074965 0.028 Uiso 1 1 calc R U . . .
C72 C 0.42053(13) 0.12242(10) 0.11206(8) 0.0185(3) Uani 1 1 d . . . . .
C73 C 0.55097(13) 0.14716(10) 0.11971(7) 0.0180(3) Uani 1 1 d . . . . .
C74 C 0.61891(14) 0.08679(11) 0.10583(8) 0.0219(3) Uani 1 1 d . . . . .
H74A H 0.579213 0.015011 0.089195 0.026 Uiso 1 1 calc R U . . .
C75 C 0.74564(15) 0.13368(12) 0.11680(8) 0.0236(3) Uani 1 1 d . . . . .
H75A H 0.793613 0.093935 0.107179 0.028 Uiso 1 1 calc R U . . .
C76 C 0.80311(14) 0.23921(11) 0.14198(8) 0.0205(3) Uani 1 1 d . . . . .
H76A H 0.890171 0.269295 0.149223 0.025 Uiso 1 1 calc R U . . .
C77 C 0.73879(13) 0.30270(10) 0.15702(7) 0.0171(3) Uani 1 1 d . . . . .
C78 C 0.61006(13) 0.25441(10) 0.14423(7) 0.0165(3) Uani 1 1 d . . . . .
C79 C 0.80882(13) 0.41389(10) 0.18609(8) 0.0171(3) Uani 1 1 d . . . . .
C80 C 0.89457(13) 0.46660(11) 0.14852(8) 0.0199(3) Uani 1 1 d . . . . .
H80A H 0.905438 0.431535 0.103337 0.024 Uiso 1 1 calc R U . . .
C81 C 0.96397(13) 0.56981(11) 0.17670(9) 0.0228(3) Uani 1 1 d . . . . .
H81A H 1.021754 0.604910 0.150675 0.027 Uiso 1 1 calc R U . . .
C82 C 0.94904(14) 0.62170(11) 0.24278(9) 0.0247(3) Uani 1 1 d . . . . .
H82A H 0.996073 0.692320 0.261885 0.030 Uiso 1 1 calc R U . . .
C83 C 0.86493(14) 0.56980(11) 0.28083(8) 0.0233(3) Uani 1 1 d . . . . .
H83A H 0.855146 0.605034 0.326306 0.028 Uiso 1 1 calc R U . . .
C84 C 0.79513(13) 0.46681(11) 0.25282(8) 0.0197(3) Uani 1 1 d . . . . .
H84A H 0.737671 0.432057 0.279162 0.024 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
N1 C12 1.4045(17) . ?
N1 C1 1.4066(18) . ?
N1 C19 1.4371(17) . ?
N2 C25 1.4044(18) . ?
N2 C36 1.4081(18) . ?
N2 C21 1.4314(17) . ?
C1 C2 1.391(2) . ?
C1 C6 1.402(2) . ?
C2 C3 1.388(2) . ?
C3 C4 1.403(2) . ?
C4 C5 1.381(2) . ?
C5 C6 1.401(2) . ?
C6 C7 1.443(2) . ?
C7 C8 1.394(2) . ?
C7 C12 1.4182(18) . ?
C8 C9 1.382(2) . ?
C9 C10 1.397(2) . ?
C10 C11 1.3979(19) . ?
C11 C12 1.406(2) . ?
C11 C13 1.4851(19) . ?
C13 C18 1.399(2) . ?
C13 C14 1.400(2) . ?
C14 C15 1.387(2) . ?
C15 C16 1.389(2) . ?
C16 C17 1.390(2) . ?
C17 C18 1.390(2) . ?
C19 C24 1.3865(19) . ?
C19 C20 1.3919(19) . ?
C20 C21 1.3908(19) . ?
C21 C22 1.3919(19) . ?
C22 C23 1.3867(19) . ?
C23 C24 1.393(2) . ?
C25 C26 1.387(2) . ?
C25 C30 1.4045(19) . ?
C26 C27 1.386(2) . ?
C27 C28 1.399(2) . ?
C28 C29 1.384(2) . ?
C29 C30 1.399(2) . ?
C30 C31 1.443(2) . ?
C31 C32 1.397(2) . ?
C31 C36 1.4161(19) . ?
C32 C33 1.380(2) . ?
C33 C34 1.395(2) . ?
C34 C35 1.401(2) . ?
C35 C36 1.406(2) . ?
C35 C37 1.485(2) . ?
C37 C38 1.396(2) . ?
C37 C42 1.397(2) . ?
C38 C39 1.389(2) . ?
C39 C40 1.386(2) . ?
C40 C41 1.388(2) . ?
C41 C42 1.388(2) . ?
N3 C43 1.4056(18) . ?
N3 C54 1.4061(18) . ?
N3 C61 1.4380(17) . ?
N4 C67 1.4016(18) . ?
N4 C78 1.4049(17) . ?
N4 C65 1.4355(17) . ?
C43 C44 1.392(2) . ?
C43 C48 1.4082(19) . ?
C44 C45 1.388(2) . ?
C45 C46 1.405(2) . ?
C46 C47 1.384(2) . ?
C47 C48 1.402(2) . ?
C48 C49 1.446(2) . ?
C49 C50 1.394(2) . ?
C49 C54 1.4156(19) . ?
C50 C51 1.382(2) . ?
C51 C52 1.396(2) . ?
C52 C53 1.399(2) . ?
C53 C54 1.405(2) . ?
C53 C55 1.4837(19) . ?
C55 C56 1.394(2) . ?
C55 C60 1.399(2) . ?
C56 C57 1.389(2) . ?
C57 C58 1.389(2) . ?
C58 C59 1.387(2) . ?
C59 C60 1.387(2) . ?
C61 C62 1.3875(19) . ?
C61 C66 1.3957(19) . ?
C62 C63 1.390(2) . ?
C63 C64 1.390(2) . ?
C64 C65 1.3916(19) . ?
C65 C66 1.3885(19) . ?
C67 C68 1.388(2) . ?
C67 C72 1.4038(19) . ?
C68 C69 1.388(2) . ?
C69 C70 1.399(2) . ?
C70 C71 1.386(2) . ?
C71 C72 1.400(2) . ?
C72 C73 1.441(2) . ?
C73 C74 1.393(2) . ?
C73 C78 1.4190(19) . ?
C74 C75 1.385(2) . ?
C75 C76 1.397(2) . ?
C76 C77 1.397(2) . ?
C77 C78 1.406(2) . ?
C77 C79 1.4867(19) . ?
C79 C84 1.3980(19) . ?
C79 C80 1.3995(19) . ?
C80 C81 1.390(2) . ?
C81 C82 1.388(2) . ?
C82 C83 1.390(2) . ?
C83 C84 1.388(2) . ?

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
C12 N1 C1 107.87(11) . . ?
C12 N1 C19 125.67(11) . . ?
C1 N1 C19 120.17(12) . . ?
C25 N2 C36 107.90(11) . . ?
C25 N2 C21 121.65(11) . . ?
C36 N2 C21 126.55(11) . . ?
C2 C1 C6 121.82(13) . . ?
C2 C1 N1 128.72(13) . . ?
C6 C1 N1 109.46(12) . . ?
C3 C2 C1 117.38(14) . . ?
C2 C3 C4 121.56(15) . . ?
C5 C4 C3 120.68(14) . . ?
C4 C5 C6 118.70(14) . . ?
C1 C6 C5 119.86(14) . . ?
C1 C6 C7 106.87(12) . . ?
C5 C6 C7 133.27(14) . . ?
C8 C7 C12 120.48(13) . . ?
C8 C7 C6 132.18(13) . . ?
C12 C7 C6 107.34(12) . . ?
C9 C8 C7 118.74(13) . . ?
C8 C9 C10 120.36(13) . . ?
C9 C10 C11 122.93(14) . . ?
C10 C11 C12 116.12(13) . . ?
C10 C11 C13 118.48(13) . . ?
C12 C11 C13 125.30(12) . . ?
N1 C12 C11 130.22(12) . . ?
N1 C12 C7 108.46(12) . . ?
C11 C12 C7 121.27(13) . . ?
C18 C13 C14 118.44(13) . . ?
C18 C13 C11 121.04(13) . . ?
C14 C13 C11 120.36(12) . . ?
C15 C14 C13 120.93(13) . . ?
C16 C15 C14 120.17(14) . . ?
C15 C16 C17 119.48(14) . . ?
C18 C17 C16 120.49(14) . . ?
C17 C18 C13 120.47(14) . . ?
C24 C19 C20 121.02(12) . . ?
C24 C19 N1 119.43(12) . . ?
C20 C19 N1 119.41(12) . . ?
C21 C20 C19 119.17(12) . . ?
C22 C21 C20 120.28(12) . . ?
C22 C21 N2 119.91(12) . . ?
C20 C21 N2 119.81(12) . . ?
C23 C22 C21 119.90(13) . . ?
C22 C23 C24 120.35(13) . . ?
C19 C24 C23 119.26(13) . . ?
C26 C25 C30 122.14(13) . . ?
C26 C25 N2 128.52(13) . . ?
C30 C25 N2 109.32(12) . . ?
C27 C26 C25 117.31(14) . . ?
C26 C27 C28 121.55(14) . . ?
C29 C28 C27 120.82(14) . . ?
C28 C29 C30 118.59(13) . . ?
C29 C30 C25 119.59(13) . . ?
C29 C30 C31 133.39(13) . . ?
C25 C30 C31 107.02(12) . . ?
C32 C31 C36 120.56(13) . . ?
C32 C31 C30 132.21(13) . . ?
C36 C31 C30 107.23(12) . . ?
C33 C32 C31 118.73(14) . . ?
C32 C33 C34 120.39(14) . . ?
C33 C34 C35 122.92(14) . . ?
C34 C35 C36 116.15(13) . . ?
C34 C35 C37 119.63(13) . . ?
C36 C35 C37 124.22(13) . . ?
C35 C36 N2 130.25(13) . . ?
C35 C36 C31 121.20(13) . . ?
N2 C36 C31 108.52(12) . . ?
C38 C37 C42 118.83(14) . . ?
C38 C37 C35 120.11(13) . . ?
C42 C37 C35 121.05(13) . . ?
C39 C38 C37 120.58(14) . . ?
C40 C39 C38 120.06(14) . . ?
C39 C40 C41 119.92(15) . . ?
C40 C41 C42 120.17(15) . . ?
C41 C42 C37 120.43(14) . . ?
C43 N3 C54 107.72(11) . . ?
C43 N3 C61 120.19(12) . . ?
C54 N3 C61 125.35(12) . . ?
C67 N4 C78 107.90(11) . . ?
C67 N4 C65 122.06(11) . . ?
C78 N4 C65 126.40(11) . . ?
C44 C43 N3 128.79(13) . . ?
C44 C43 C48 121.73(13) . . ?
N3 C43 C48 109.48(12) . . ?
C45 C44 C43 117.49(14) . . ?
C44 C45 C46 121.63(15) . . ?
C47 C46 C45 120.56(14) . . ?
C46 C47 C48 118.80(14) . . ?
C47 C48 C43 119.78(14) . . ?
C47 C48 C49 133.43(13) . . ?
C43 C48 C49 106.78(12) . . ?
C50 C49 C54 120.43(14) . . ?
C50 C49 C48 132.38(13) . . ?
C54 C49 C48 107.17(12) . . ?
C51 C50 C49 118.61(13) . . ?
C50 C51 C52 120.63(14) . . ?
C51 C52 C53 122.62(14) . . ?
C52 C53 C54 116.16(13) . . ?
C52 C53 C55 119.00(13) . . ?
C54 C53 C55 124.77(13) . . ?
C53 C54 N3 129.73(13) . . ?
C53 C54 C49 121.38(13) . . ?
N3 C54 C49 108.85(12) . . ?
C56 C55 C60 118.45(13) . . ?
C56 C55 C53 120.26(13) . . ?
C60 C55 C53 121.14(13) . . ?
C57 C56 C55 121.02(13) . . ?
C58 C57 C56 120.03(14) . . ?
C59 C58 C57 119.40(14) . . ?
C58 C59 C60 120.67(14) . . ?
C59 C60 C55 120.40(14) . . ?
C62 C61 C66 120.98(12) . . ?
C62 C61 N3 119.33(12) . . ?
C66 C61 N3 119.53(12) . . ?
C61 C62 C63 119.44(13) . . ?
C64 C63 C62 120.20(13) . . ?
C63 C64 C65 119.86(13) . . ?
C66 C65 C64 120.54(12) . . ?
C66 C65 N4 119.80(12) . . ?
C64 C65 N4 119.65(12) . . ?
C65 C66 C61 118.94(12) . . ?
C68 C67 N4 128.47(13) . . ?
C68 C67 C72 121.89(13) . . ?
N4 C67 C72 109.57(12) . . ?
C69 C68 C67 117.41(14) . . ?
C68 C69 C70 121.62(15) . . ?
C71 C70 C69 120.67(14) . . ?
C70 C71 C72 118.58(14) . . ?
C71 C72 C67 119.82(14) . . ?
C71 C72 C73 133.32(13) . . ?
C67 C72 C73 106.81(12) . . ?
C74 C73 C78 120.80(13) . . ?
C74 C73 C72 131.89(13) . . ?
C78 C73 C72 107.28(12) . . ?
C75 C74 C73 118.56(13) . . ?
C74 C75 C76 120.21(13) . . ?
C75 C76 C77 123.20(14) . . ?
C76 C77 C78 116.06(13) . . ?
C76 C77 C79 119.09(13) . . ?
C78 C77 C79 124.84(12) . . ?
N4 C78 C77 130.42(12) . . ?
N4 C78 C73 108.44(12) . . ?
C77 C78 C73 121.14(12) . . ?
C84 C79 C80 118.73(13) . . ?
C84 C79 C77 121.09(12) . . ?
C80 C79 C77 120.11(12) . . ?
C81 C80 C79 120.60(13) . . ?
C82 C81 C80 120.15(14) . . ?
C81 C82 C83 119.66(14) . . ?
C84 C83 C82 120.42(14) . . ?
C83 C84 C79 120.43(13) . . ?

_refine_diff_density_max         1.830
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.062



