# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ic20475
_database_code_depnum_ccdc_archive 'CCDC 2285137'
loop_
_audit_author_name
_audit_author_address
'Yi-Zhen Li'
;National Taiwan University
Taiwan
;
_audit_update_record             
;
2023-07-28 deposited with the CCDC.	2023-10-05 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            'C49 H35 N5'
_chemical_formula_weight         693.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   14.6397(12)
_cell_length_b                   9.7539(10)
_cell_length_c                   25.055(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.281(9)
_cell_angle_gamma                90
_cell_volume                     3577.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6627
_cell_measurement_theta_min      3.6000
_cell_measurement_theta_max      29.3070

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97713
_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      120(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            20279
_diffrn_reflns_av_unetI/netI     0.0943
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.802
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.737
_diffrn_reflns_point_group_measured_fraction_full 0.767
_reflns_number_total             12114
_reflns_number_gt                9718
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.407
_reflns_Friedel_fraction_max     0.453
_reflns_Friedel_fraction_full    0.513

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       '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          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0079(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2342 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   3.0(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12114
_refine_ls_number_parameters     975
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1284
_refine_ls_wR_factor_gt          0.1094
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.009
_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 0.3474(3) -0.8431(5) 0.5497(2) 0.0213(11) Uani 1 1 d . . . . .
N2 N 0.2460(3) -1.0674(5) 0.59422(19) 0.0213(11) Uani 1 1 d . . . . .
N3 N 0.5672(3) -0.8746(5) 0.6933(2) 0.0200(11) Uani 1 1 d . . . . .
N4 N 0.4779(3) -0.9937(6) 0.7869(2) 0.0233(11) Uani 1 1 d . . . . .
N5 N 0.4450(3) -1.2207(6) 0.7561(2) 0.0295(13) Uani 1 1 d . . . . .
C1 C 0.3787(3) -0.9168(7) 0.5965(2) 0.0191(12) Uani 1 1 d . . . . .
C2 C 0.3283(3) -1.0233(6) 0.6191(2) 0.0184(12) Uani 1 1 d . . . . .
C3 C 0.3551(3) -1.0790(6) 0.6682(2) 0.0188(12) Uani 1 1 d . . . . .
H3A H 0.320059 -1.150666 0.683625 0.023 Uiso 1 1 calc R U . . .
C4 C 0.4328(3) -1.0303(6) 0.6949(2) 0.0172(12) Uani 1 1 d . . . . .
C5 C 0.4856(3) -0.9302(6) 0.6700(2) 0.0184(12) Uani 1 1 d . . . . .
C6 C 0.4595(3) -0.8736(6) 0.6213(2) 0.0201(12) Uani 1 1 d . . . . .
H6A H 0.496407 -0.805568 0.604959 0.024 Uiso 1 1 calc R U . . .
C7 C 0.2371(4) -1.1126(7) 0.5410(2) 0.0211(13) Uani 1 1 d . . . . .
C8 C 0.3043(4) -1.1474(7) 0.5045(3) 0.0264(14) Uani 1 1 d . . . . .
H8A H 0.367144 -1.143858 0.514060 0.032 Uiso 1 1 calc R U . . .
C9 C 0.2770(4) -1.1878(7) 0.4532(3) 0.0292(15) Uani 1 1 d . . . . .
H9A H 0.321692 -1.210140 0.427217 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1850(4) -1.1954(8) 0.4403(3) 0.0312(16) Uani 1 1 d . . . . .
H10A H 0.167785 -1.224855 0.405533 0.037 Uiso 1 1 calc R U . . .
C11 C 0.1181(4) -1.1617(7) 0.4759(3) 0.0279(14) Uani 1 1 d . . . . .
H11A H 0.055479 -1.167679 0.465994 0.034 Uiso 1 1 calc R U . . .
C12 C 0.1436(4) -1.1179(6) 0.5279(2) 0.0232(13) Uani 1 1 d . . . . .
C13 C 0.0933(3) -1.0687(7) 0.5743(2) 0.0214(13) Uani 1 1 d . . . . .
C14 C 0.0014(4) -1.0438(7) 0.5837(3) 0.0301(16) Uani 1 1 d . . . . .
H14A H -0.043262 -1.064983 0.557386 0.036 Uiso 1 1 calc R U . . .
C15 C -0.0241(4) -0.9870(8) 0.6325(3) 0.0324(16) Uani 1 1 d . . . . .
H15A H -0.086578 -0.966475 0.638760 0.039 Uiso 1 1 calc R U . . .
C16 C 0.0404(4) -0.9600(7) 0.6720(3) 0.0309(16) Uani 1 1 d . . . . .
H16A H 0.020881 -0.924032 0.705271 0.037 Uiso 1 1 calc R U . . .
C17 C 0.1324(4) -0.9846(7) 0.6638(3) 0.0266(14) Uani 1 1 d . . . . .
H17A H 0.176525 -0.965527 0.690758 0.032 Uiso 1 1 calc R U . . .
C18 C 0.1578(3) -1.0385(7) 0.6144(2) 0.0220(13) Uani 1 1 d . . . . .
C19 C 0.4064(3) -0.8371(6) 0.5043(2) 0.0173(12) Uani 1 1 d . . . . .
C20 C 0.4851(4) -0.9181(7) 0.5013(3) 0.0262(14) Uani 1 1 d . . . . .
H20A H 0.498720 -0.980872 0.529193 0.031 Uiso 1 1 calc R U . . .
C21 C 0.5436(4) -0.9078(7) 0.4578(2) 0.0260(14) Uani 1 1 d . . . . .
H21A H 0.596629 -0.963754 0.456093 0.031 Uiso 1 1 calc R U . . .
C22 C 0.5244(4) -0.8154(7) 0.4170(2) 0.0273(15) Uani 1 1 d . . . . .
H22A H 0.565700 -0.804395 0.388166 0.033 Uiso 1 1 calc R U . . .
C23 C 0.4441(4) -0.7396(7) 0.4186(2) 0.0234(13) Uani 1 1 d . . . . .
H23A H 0.430697 -0.678169 0.390235 0.028 Uiso 1 1 calc R U . . .
C24 C 0.3824(4) -0.7509(6) 0.4610(2) 0.0216(13) Uani 1 1 d . . . . .
C25 C 0.2873(4) -0.6877(7) 0.4603(2) 0.0227(13) Uani 1 1 d . . . . .
C26 C 0.2630(3) -0.6430(7) 0.5172(2) 0.0221(13) Uani 1 1 d . . . . .
C27 C 0.2115(4) -0.5267(7) 0.5288(3) 0.0259(14) Uani 1 1 d . . . . .
H27A H 0.194571 -0.467130 0.500387 0.031 Uiso 1 1 calc R U . . .
C28 C 0.1840(4) -0.4945(7) 0.5806(3) 0.0305(15) Uani 1 1 d . . . . .
H28A H 0.149527 -0.413854 0.587280 0.037 Uiso 1 1 calc R U . . .
C29 C 0.2079(4) -0.5824(7) 0.6224(2) 0.0276(14) Uani 1 1 d . . . . .
H29A H 0.187314 -0.563863 0.657535 0.033 Uiso 1 1 calc R U . . .
C30 C 0.2614(4) -0.6961(7) 0.6126(2) 0.0252(14) Uani 1 1 d . . . . .
H30A H 0.279199 -0.753549 0.641462 0.030 Uiso 1 1 calc R U . . .
C31 C 0.2898(4) -0.7283(6) 0.5605(2) 0.0192(12) Uani 1 1 d . . . . .
C32 C 0.2198(4) -0.8005(7) 0.4428(3) 0.0271(14) Uani 1 1 d . . . . .
H32A H 0.157725 -0.763039 0.441943 0.041 Uiso 1 1 calc R U . . .
H32B H 0.236228 -0.833547 0.407207 0.041 Uiso 1 1 calc R U . . .
H32C H 0.222574 -0.876791 0.468263 0.041 Uiso 1 1 calc R U . . .
C33 C 0.2807(4) -0.5686(8) 0.4206(3) 0.0330(16) Uani 1 1 d . . . . .
H33A H 0.218745 -0.530524 0.421224 0.049 Uiso 1 1 calc R U . . .
H33B H 0.324620 -0.497176 0.430704 0.049 Uiso 1 1 calc R U . . .
H33C H 0.294475 -0.601744 0.384657 0.049 Uiso 1 1 calc R U . . .
C34 C 0.5876(3) -0.7342(6) 0.6919(2) 0.0186(12) Uani 1 1 d . . . . .
C35 C 0.5298(3) -0.6214(6) 0.6826(2) 0.0231(12) Uani 1 1 d . . . . .
H35A H 0.466743 -0.634256 0.674965 0.028 Uiso 1 1 calc R U . . .
C36 C 0.5674(4) -0.4902(7) 0.6848(2) 0.0286(14) Uani 1 1 d . . . . .
H36A H 0.529285 -0.412425 0.679738 0.034 Uiso 1 1 calc R U . . .
C37 C 0.6612(4) -0.4721(7) 0.6943(3) 0.0328(15) Uani 1 1 d . . . . .
H37A H 0.686380 -0.382346 0.694092 0.039 Uiso 1 1 calc R U . . .
C38 C 0.7172(4) -0.5826(7) 0.7041(2) 0.0287(14) Uani 1 1 d . . . . .
H38A H 0.780509 -0.569016 0.710636 0.034 Uiso 1 1 calc R U . . .
C39 C 0.6808(3) -0.7149(6) 0.7043(2) 0.0202(12) Uani 1 1 d . . . . .
C40 C 0.7169(4) -0.8484(6) 0.7166(2) 0.0226(13) Uani 1 1 d . . . . .
C41 C 0.8026(3) -0.8928(6) 0.7342(2) 0.0247(13) Uani 1 1 d . . . . .
H41A H 0.850959 -0.829109 0.739135 0.030 Uiso 1 1 calc R U . . .
C42 C 0.8162(4) -1.0307(7) 0.7443(3) 0.0293(15) Uani 1 1 d . . . . .
H42A H 0.874220 -1.061320 0.756485 0.035 Uiso 1 1 calc R U . . .
C43 C 0.7458(3) -1.1256(7) 0.7368(2) 0.0258(13) Uani 1 1 d . . . . .
H43A H 0.757224 -1.220003 0.743439 0.031 Uiso 1 1 calc R U . . .
C44 C 0.6597(4) -1.0849(6) 0.7198(2) 0.0225(12) Uani 1 1 d . . . . .
H44A H 0.611791 -1.149567 0.715054 0.027 Uiso 1 1 calc R U . . .
C45 C 0.6460(3) -0.9470(6) 0.7102(2) 0.0194(12) Uani 1 1 d . . . . .
C46 C 0.4533(3) -1.0858(7) 0.7496(2) 0.0205(13) Uani 1 1 d . . . . .
C47 C 0.4954(4) -1.0456(8) 0.8354(2) 0.0293(15) Uani 1 1 d . . . . .
H47A H 0.512576 -0.984459 0.863244 0.035 Uiso 1 1 calc R U . . .
C48 C 0.4897(4) -1.1838(8) 0.8470(3) 0.0368(17) Uani 1 1 d . . . . .
H48A H 0.503084 -1.218646 0.881540 0.044 Uiso 1 1 calc R U . . .
C49 C 0.4634(4) -1.2692(7) 0.8052(3) 0.0375(17) Uani 1 1 d . . . . .
H49A H 0.458263 -1.364858 0.811598 0.045 Uiso 1 1 calc R U . . .
N6 N -0.2625(3) 0.4658(5) -0.09147(19) 0.0204(11) Uani 1 1 d . . . . .
N7 N -0.1477(3) 0.2592(5) -0.04654(19) 0.0190(11) Uani 1 1 d . . . . .
N8 N 0.0709(3) 0.3206(5) -0.19083(19) 0.0190(10) Uani 1 1 d . . . . .
N9 N -0.0343(3) 0.3898(5) -0.28500(18) 0.0210(11) Uani 1 1 d . . . . .
N10 N -0.0870(3) 0.6177(5) -0.2635(2) 0.0241(11) Uani 1 1 d . . . . .
C50 C -0.1193(3) 0.3334(7) -0.0930(2) 0.0202(12) Uani 1 1 d . . . . .
C51 C -0.1779(3) 0.4297(6) -0.1168(2) 0.0186(12) Uani 1 1 d . . . . .
C52 C -0.1560(3) 0.4834(7) -0.1666(2) 0.0208(13) Uani 1 1 d . . . . .
H52A H -0.195558 0.549395 -0.182321 0.025 Uiso 1 1 calc R U . . .
C53 C -0.0776(3) 0.4433(6) -0.1944(2) 0.0183(12) Uani 1 1 d . . . . .
C54 C -0.0148(3) 0.3569(6) -0.1680(2) 0.0182(12) Uani 1 1 d . . . . .
C55 C -0.0374(3) 0.3031(6) -0.1178(2) 0.0204(13) Uani 1 1 d . . . . .
H55A H 0.004839 0.244203 -0.100222 0.024 Uiso 1 1 calc R U . . .
C56 C -0.2726(4) 0.5202(6) -0.0401(2) 0.0193(12) Uani 1 1 d . . . . .
C57 C -0.2064(4) 0.5630(7) -0.0038(3) 0.0254(14) Uani 1 1 d . . . . .
H57A H -0.143490 0.561140 -0.012815 0.031 Uiso 1 1 calc R U . . .
C58 C -0.2343(4) 0.6080(7) 0.0454(3) 0.0286(15) Uani 1 1 d . . . . .
H58A H -0.189581 0.636903 0.070618 0.034 Uiso 1 1 calc R U . . .
C59 C -0.3272(4) 0.6124(7) 0.0596(3) 0.0304(15) Uani 1 1 d . . . . .
H59A H -0.344564 0.642421 0.094137 0.036 Uiso 1 1 calc R U . . .
C60 C -0.3934(4) 0.5728(7) 0.0228(3) 0.0284(14) Uani 1 1 d . . . . .
H60A H -0.456440 0.578511 0.031298 0.034 Uiso 1 1 calc R U . . .
C61 C -0.3655(4) 0.5243(6) -0.0269(3) 0.0225(13) Uani 1 1 d . . . . .
C62 C -0.4144(4) 0.4679(7) -0.0726(2) 0.0231(13) Uani 1 1 d . . . . .
C63 C -0.5067(4) 0.4415(7) -0.0830(2) 0.0242(14) Uani 1 1 d . . . . .
H63A H -0.552204 0.466586 -0.057876 0.029 Uiso 1 1 calc R U . . .
C64 C -0.5305(4) 0.3780(7) -0.1305(3) 0.0281(15) Uani 1 1 d . . . . .
H64A H -0.592867 0.357882 -0.137489 0.034 Uiso 1 1 calc R U . . .
C65 C -0.4640(4) 0.3426(7) -0.1687(2) 0.0253(14) Uani 1 1 d . . . . .
H65A H -0.482679 0.300941 -0.201296 0.030 Uiso 1 1 calc R U . . .
C66 C -0.3725(4) 0.3675(7) -0.1597(2) 0.0263(14) Uani 1 1 d . . . . .
H66A H -0.327311 0.341989 -0.184847 0.032 Uiso 1 1 calc R U . . .
C67 C -0.3493(3) 0.4322(6) -0.1115(2) 0.0190(12) Uani 1 1 d . . . . .
C68 C -0.2023(4) 0.1401(6) -0.0566(2) 0.0192(12) Uani 1 1 d . . . . .
C69 C -0.2229(4) 0.1010(6) -0.1095(3) 0.0221(13) Uani 1 1 d . . . . .
H69A H -0.202803 0.155748 -0.138540 0.026 Uiso 1 1 calc R U . . .
C70 C -0.2724(4) -0.0169(7) -0.1189(3) 0.0288(14) Uani 1 1 d . . . . .
H70A H -0.287441 -0.041160 -0.154625 0.035 Uiso 1 1 calc R U . . .
C71 C -0.3005(4) -0.1005(8) -0.0777(3) 0.0303(15) Uani 1 1 d . . . . .
H71A H -0.333334 -0.182663 -0.084686 0.036 Uiso 1 1 calc R U . . .
C72 C -0.2795(4) -0.0613(7) -0.0251(2) 0.0245(14) Uani 1 1 d . . . . .
H72A H -0.298313 -0.118178 0.003601 0.029 Uiso 1 1 calc R U . . .
C73 C -0.2316(4) 0.0588(6) -0.0140(2) 0.0204(13) Uani 1 1 d . . . . .
C74 C -0.2130(4) 0.1076(6) 0.0429(2) 0.0215(13) Uani 1 1 d . . . . .
C75 C -0.1182(4) 0.1732(6) 0.0437(2) 0.0191(13) Uani 1 1 d . . . . .
C76 C -0.0591(4) 0.1614(7) 0.0871(2) 0.0245(14) Uani 1 1 d . . . . .
H76A H -0.073438 0.099732 0.115149 0.029 Uiso 1 1 calc R U . . .
C77 C 0.0201(4) 0.2380(7) 0.0899(2) 0.0261(15) Uani 1 1 d . . . . .
H77A H 0.060115 0.228250 0.119661 0.031 Uiso 1 1 calc R U . . .
C78 C 0.0413(4) 0.3295(7) 0.0492(2) 0.0264(14) Uani 1 1 d . . . . .
H78A H 0.094292 0.385173 0.052019 0.032 Uiso 1 1 calc R U . . .
C79 C -0.0144(4) 0.3397(7) 0.0047(2) 0.0232(13) Uani 1 1 d . . . . .
H79A H 0.000386 0.402225 -0.023025 0.028 Uiso 1 1 calc R U . . .
C80 C -0.0919(4) 0.2584(6) 0.0006(2) 0.0209(13) Uani 1 1 d . . . . .
C81 C -0.2829(4) 0.2192(7) 0.0580(3) 0.0271(15) Uani 1 1 d . . . . .
H81A H -0.271011 0.250537 0.094501 0.041 Uiso 1 1 calc R U . . .
H81B H -0.277331 0.296714 0.033304 0.041 Uiso 1 1 calc R U . . .
H81C H -0.344788 0.181288 0.055628 0.041 Uiso 1 1 calc R U . . .
C82 C -0.2213(4) -0.0105(7) 0.0839(3) 0.0254(14) Uani 1 1 d . . . . .
H82A H -0.208958 0.024665 0.119813 0.038 Uiso 1 1 calc R U . . .
H82B H -0.283243 -0.048613 0.082425 0.038 Uiso 1 1 calc R U . . .
H82C H -0.177046 -0.082493 0.075275 0.038 Uiso 1 1 calc R U . . .
C83 C 0.1118(3) 0.1902(7) -0.1871(2) 0.0229(13) Uani 1 1 d . . . . .
C84 C 0.0743(4) 0.0649(7) -0.1719(2) 0.0266(13) Uani 1 1 d . . . . .
H84A H 0.012066 0.057042 -0.161873 0.032 Uiso 1 1 calc R U . . .
C85 C 0.1322(5) -0.0479(7) -0.1721(2) 0.0366(15) Uani 1 1 d . . . . .
H85A H 0.109097 -0.134587 -0.161454 0.044 Uiso 1 1 calc R U . . .
C86 C 0.2234(4) -0.0372(8) -0.1877(3) 0.0347(16) Uani 1 1 d . . . . .
H86A H 0.261736 -0.115714 -0.186476 0.042 Uiso 1 1 calc R U . . .
C87 C 0.2582(4) 0.0865(7) -0.2047(2) 0.0321(15) Uani 1 1 d . . . . .
H87A H 0.319973 0.093340 -0.215763 0.038 Uiso 1 1 calc R U . . .
C88 C 0.2020(4) 0.2006(7) -0.2054(2) 0.0247(14) Uani 1 1 d . . . . .
C89 C 0.2171(3) 0.3413(6) -0.2211(2) 0.0220(12) Uani 1 1 d . . . . .
C90 C 0.2929(4) 0.4113(8) -0.2428(2) 0.0318(16) Uani 1 1 d . . . . .
H90A H 0.348263 0.363542 -0.249399 0.038 Uiso 1 1 calc R U . . .
C91 C 0.2860(4) 0.5495(8) -0.2543(2) 0.0342(16) Uani 1 1 d . . . . .
H91A H 0.336739 0.596728 -0.269004 0.041 Uiso 1 1 calc R U . . .
C92 C 0.2055(4) 0.6195(7) -0.2444(2) 0.0326(15) Uani 1 1 d . . . . .
H92A H 0.201945 0.714402 -0.252778 0.039 Uiso 1 1 calc R U . . .
C93 C 0.1291(4) 0.5543(7) -0.2225(2) 0.0259(14) Uani 1 1 d . . . . .
H93A H 0.074863 0.603999 -0.214870 0.031 Uiso 1 1 calc R U . . .
C94 C 0.1351(3) 0.4138(7) -0.2121(2) 0.0218(12) Uani 1 1 d . . . . .
C95 C -0.0643(3) 0.4865(6) -0.2512(2) 0.0186(12) Uani 1 1 d . . . . .
C96 C -0.0226(4) 0.4297(8) -0.3365(2) 0.0292(15) Uani 1 1 d . . . . .
H96A H -0.000655 0.365083 -0.361770 0.035 Uiso 1 1 calc R U . . .
C97 C -0.0418(4) 0.5618(7) -0.3530(3) 0.0312(15) Uani 1 1 d . . . . .
H97A H -0.032505 0.589477 -0.388940 0.037 Uiso 1 1 calc R U . . .
C98 C -0.0748(4) 0.6515(7) -0.3155(2) 0.0289(14) Uani 1 1 d . . . . .
H98A H -0.089860 0.741952 -0.326493 0.035 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 C31 1.428(8) . ?
N1 C19 1.434(7) . ?
N1 C1 1.449(7) . ?
N2 C7 1.411(7) . ?
N2 C18 1.418(7) . ?
N2 C2 1.421(7) . ?
N3 C34 1.402(7) . ?
N3 C45 1.415(7) . ?
N3 C5 1.434(7) . ?
N4 C47 1.342(7) . ?
N4 C46 1.344(8) . ?
N5 C46 1.331(8) . ?
N5 C49 1.343(8) . ?
C1 C2 1.395(8) . ?
C1 C6 1.398(7) . ?
C2 C3 1.398(8) . ?
C3 C4 1.400(7) . ?
C4 C5 1.394(8) . ?
C4 C46 1.504(8) . ?
C5 C6 1.391(8) . ?
C7 C8 1.388(8) . ?
C7 C12 1.408(7) . ?
C8 C9 1.400(9) . ?
C9 C10 1.386(9) . ?
C10 C11 1.368(9) . ?
C11 C12 1.419(8) . ?
C12 C13 1.460(8) . ?
C13 C14 1.388(8) . ?
C13 C18 1.406(8) . ?
C14 C15 1.393(9) . ?
C15 C16 1.390(9) . ?
C16 C17 1.385(8) . ?
C17 C18 1.397(9) . ?
C19 C20 1.400(8) . ?
C19 C24 1.414(8) . ?
C20 C21 1.392(9) . ?
C21 C22 1.392(9) . ?
C22 C23 1.389(9) . ?
C23 C24 1.402(8) . ?
C24 C25 1.523(8) . ?
C25 C33 1.531(9) . ?
C25 C26 1.535(8) . ?
C25 C32 1.541(9) . ?
C26 C27 1.393(9) . ?
C26 C31 1.421(8) . ?
C27 C28 1.397(9) . ?
C28 C29 1.397(9) . ?
C29 C30 1.381(9) . ?
C30 C31 1.407(8) . ?
C34 C35 1.407(8) . ?
C34 C39 1.410(7) . ?
C35 C36 1.394(8) . ?
C36 C37 1.404(8) . ?
C37 C38 1.375(9) . ?
C38 C39 1.396(9) . ?
C39 C40 1.438(8) . ?
C40 C41 1.397(7) . ?
C40 C45 1.424(8) . ?
C41 C42 1.382(9) . ?
C42 C43 1.397(8) . ?
C43 C44 1.387(7) . ?
C44 C45 1.381(8) . ?
C47 C48 1.381(10) . ?
C48 C49 1.390(10) . ?
N6 C56 1.401(7) . ?
N6 C67 1.403(7) . ?
N6 C51 1.437(7) . ?
N7 C68 1.431(8) . ?
N7 C80 1.433(7) . ?
N7 C50 1.435(7) . ?
N8 C83 1.409(8) . ?
N8 C94 1.414(7) . ?
N8 C54 1.425(6) . ?
N9 C95 1.343(7) . ?
N9 C96 1.359(7) . ?
N10 C98 1.355(7) . ?
N10 C95 1.357(8) . ?
C50 C55 1.384(8) . ?
C50 C51 1.403(8) . ?
C51 C52 1.393(8) . ?
C52 C53 1.401(7) . ?
C53 C54 1.409(8) . ?
C53 C95 1.499(8) . ?
C54 C55 1.405(8) . ?
C56 C57 1.390(8) . ?
C56 C61 1.401(8) . ?
C57 C58 1.372(9) . ?
C58 C59 1.409(9) . ?
C59 C60 1.389(9) . ?
C60 C61 1.395(9) . ?
C61 C62 1.454(8) . ?
C62 C63 1.399(8) . ?
C62 C67 1.409(8) . ?
C63 C64 1.385(9) . ?
C64 C65 1.412(8) . ?
C65 C66 1.380(8) . ?
C66 C67 1.402(9) . ?
C68 C73 1.398(8) . ?
C68 C69 1.412(8) . ?
C69 C70 1.379(9) . ?
C70 C71 1.382(9) . ?
C71 C72 1.404(9) . ?
C72 C73 1.393(9) . ?
C73 C74 1.527(9) . ?
C74 C75 1.528(8) . ?
C74 C81 1.542(8) . ?
C74 C82 1.548(9) . ?
C75 C76 1.391(8) . ?
C75 C80 1.417(8) . ?
C76 C77 1.381(8) . ?
C77 C78 1.391(9) . ?
C78 C79 1.381(8) . ?
C79 C80 1.388(8) . ?
C83 C84 1.394(9) . ?
C83 C88 1.403(7) . ?
C84 C85 1.388(9) . ?
C85 C86 1.397(9) . ?
C86 C87 1.378(9) . ?
C87 C88 1.384(8) . ?
C88 C89 1.444(9) . ?
C89 C94 1.412(7) . ?
C89 C90 1.414(8) . ?
C90 C91 1.382(10) . ?
C91 C92 1.386(9) . ?
C92 C93 1.402(8) . ?
C93 C94 1.397(9) . ?
C96 C97 1.382(10) . ?
C97 C98 1.375(9) . ?

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
C31 N1 C19 118.5(5) . . ?
C31 N1 C1 114.9(5) . . ?
C19 N1 C1 118.3(4) . . ?
C7 N2 C18 108.6(4) . . ?
C7 N2 C2 125.7(4) . . ?
C18 N2 C2 123.8(5) . . ?
C34 N3 C45 108.8(4) . . ?
C34 N3 C5 122.4(5) . . ?
C45 N3 C5 127.5(5) . . ?
C47 N4 C46 115.2(6) . . ?
C46 N5 C49 116.2(6) . . ?
C2 C1 C6 119.5(5) . . ?
C2 C1 N1 122.1(5) . . ?
C6 C1 N1 118.3(5) . . ?
C1 C2 C3 120.0(5) . . ?
C1 C2 N2 119.7(5) . . ?
C3 C2 N2 120.1(5) . . ?
C2 C3 C4 120.7(5) . . ?
C5 C4 C3 118.4(5) . . ?
C5 C4 C46 123.4(5) . . ?
C3 C4 C46 118.1(5) . . ?
C6 C5 C4 121.3(5) . . ?
C6 C5 N3 115.6(5) . . ?
C4 C5 N3 123.1(5) . . ?
C5 C6 C1 119.9(5) . . ?
C8 C7 C12 122.0(5) . . ?
C8 C7 N2 129.5(5) . . ?
C12 C7 N2 108.4(5) . . ?
C7 C8 C9 118.2(5) . . ?
C10 C9 C8 120.1(6) . . ?
C11 C10 C9 122.2(6) . . ?
C10 C11 C12 119.0(5) . . ?
C7 C12 C11 118.4(5) . . ?
C7 C12 C13 107.2(5) . . ?
C11 C12 C13 134.3(5) . . ?
C14 C13 C18 119.3(6) . . ?
C14 C13 C12 133.2(6) . . ?
C18 C13 C12 107.4(5) . . ?
C13 C14 C15 118.9(6) . . ?
C16 C15 C14 121.0(6) . . ?
C17 C16 C15 121.3(6) . . ?
C16 C17 C18 117.3(5) . . ?
C17 C18 C13 122.1(5) . . ?
C17 C18 N2 129.6(5) . . ?
C13 C18 N2 108.2(5) . . ?
C20 C19 C24 119.7(5) . . ?
C20 C19 N1 121.3(5) . . ?
C24 C19 N1 119.0(5) . . ?
C21 C20 C19 120.7(6) . . ?
C20 C21 C22 119.9(6) . . ?
C23 C22 C21 119.4(6) . . ?
C22 C23 C24 121.9(6) . . ?
C23 C24 C19 118.0(5) . . ?
C23 C24 C25 123.4(6) . . ?
C19 C24 C25 118.2(5) . . ?
C24 C25 C33 111.7(5) . . ?
C24 C25 C26 108.6(5) . . ?
C33 C25 C26 111.9(5) . . ?
C24 C25 C32 107.4(5) . . ?
C33 C25 C32 108.7(5) . . ?
C26 C25 C32 108.4(5) . . ?
C27 C26 C31 117.7(6) . . ?
C27 C26 C25 123.5(6) . . ?
C31 C26 C25 118.6(5) . . ?
C26 C27 C28 122.3(6) . . ?
C29 C28 C27 119.1(6) . . ?
C30 C29 C28 120.0(6) . . ?
C29 C30 C31 120.9(6) . . ?
C30 C31 C26 119.7(6) . . ?
C30 C31 N1 121.9(5) . . ?
C26 C31 N1 118.3(5) . . ?
N3 C34 C35 129.8(5) . . ?
N3 C34 C39 109.3(5) . . ?
C35 C34 C39 120.8(5) . . ?
C36 C35 C34 118.3(5) . . ?
C35 C36 C37 120.5(6) . . ?
C38 C37 C36 120.9(6) . . ?
C37 C38 C39 119.9(5) . . ?
C38 C39 C34 119.5(5) . . ?
C38 C39 C40 134.3(5) . . ?
C34 C39 C40 106.3(5) . . ?
C41 C40 C45 118.6(5) . . ?
C41 C40 C39 132.6(5) . . ?
C45 C40 C39 108.7(4) . . ?
C42 C41 C40 119.2(5) . . ?
C41 C42 C43 121.0(5) . . ?
C44 C43 C42 121.3(6) . . ?
C45 C44 C43 117.6(5) . . ?
C44 C45 N3 131.0(5) . . ?
C44 C45 C40 122.2(5) . . ?
N3 C45 C40 106.8(5) . . ?
N5 C46 N4 126.9(6) . . ?
N5 C46 C4 116.7(5) . . ?
N4 C46 C4 116.4(5) . . ?
N4 C47 C48 123.1(6) . . ?
C47 C48 C49 116.4(6) . . ?
N5 C49 C48 122.1(6) . . ?
C56 N6 C67 108.5(4) . . ?
C56 N6 C51 126.4(5) . . ?
C67 N6 C51 124.5(5) . . ?
C68 N7 C80 117.1(5) . . ?
C68 N7 C50 115.5(5) . . ?
C80 N7 C50 120.4(4) . . ?
C83 N8 C94 108.7(4) . . ?
C83 N8 C54 125.0(5) . . ?
C94 N8 C54 125.4(5) . . ?
C95 N9 C96 116.2(5) . . ?
C98 N10 C95 114.5(5) . . ?
C55 C50 C51 118.9(5) . . ?
C55 C50 N7 120.7(5) . . ?
C51 C50 N7 120.2(5) . . ?
C52 C51 C50 119.2(5) . . ?
C52 C51 N6 120.4(5) . . ?
C50 C51 N6 120.2(5) . . ?
C51 C52 C53 122.2(5) . . ?
C52 C53 C54 118.0(5) . . ?
C52 C53 C95 120.2(5) . . ?
C54 C53 C95 121.8(5) . . ?
C55 C54 C53 119.2(5) . . ?
C55 C54 N8 118.6(5) . . ?
C53 C54 N8 122.3(5) . . ?
C50 C55 C54 122.0(5) . . ?
C57 C56 N6 129.7(5) . . ?
C57 C56 C61 120.7(6) . . ?
N6 C56 C61 109.5(5) . . ?
C58 C57 C56 118.4(5) . . ?
C57 C58 C59 121.8(6) . . ?
C60 C59 C58 119.7(6) . . ?
C59 C60 C61 118.7(6) . . ?
C60 C61 C56 120.6(6) . . ?
C60 C61 C62 133.2(5) . . ?
C56 C61 C62 106.1(5) . . ?
C63 C62 C67 118.8(5) . . ?
C63 C62 C61 133.4(5) . . ?
C67 C62 C61 107.8(5) . . ?
C64 C63 C62 118.7(5) . . ?
C63 C64 C65 121.5(5) . . ?
C66 C65 C64 121.1(6) . . ?
C65 C66 C67 116.9(5) . . ?
C66 C67 N6 128.9(5) . . ?
C66 C67 C62 123.0(5) . . ?
N6 C67 C62 108.0(5) . . ?
C73 C68 C69 119.9(6) . . ?
C73 C68 N7 120.0(5) . . ?
C69 C68 N7 120.0(5) . . ?
C70 C69 C68 119.7(6) . . ?
C69 C70 C71 121.5(6) . . ?
C70 C71 C72 118.4(6) . . ?
C73 C72 C71 121.6(6) . . ?
C72 C73 C68 118.8(6) . . ?
C72 C73 C74 122.4(5) . . ?
C68 C73 C74 118.8(5) . . ?
C73 C74 C75 107.4(5) . . ?
C73 C74 C81 109.4(5) . . ?
C75 C74 C81 107.8(5) . . ?
C73 C74 C82 111.9(5) . . ?
C75 C74 C82 112.2(5) . . ?
C81 C74 C82 108.0(5) . . ?
C76 C75 C80 118.2(5) . . ?
C76 C75 C74 122.5(5) . . ?
C80 C75 C74 119.1(5) . . ?
C77 C76 C75 121.0(6) . . ?
C76 C77 C78 119.9(6) . . ?
C79 C78 C77 120.4(6) . . ?
C78 C79 C80 119.8(6) . . ?
C79 C80 C75 120.3(5) . . ?
C79 C80 N7 121.3(5) . . ?
C75 C80 N7 118.4(5) . . ?
C84 C83 C88 121.7(6) . . ?
C84 C83 N8 129.9(5) . . ?
C88 C83 N8 108.3(5) . . ?
C85 C84 C83 116.9(5) . . ?
C84 C85 C86 121.7(6) . . ?
C87 C86 C85 120.4(6) . . ?
C86 C87 C88 119.2(5) . . ?
C87 C88 C83 119.8(6) . . ?
C87 C88 C89 132.5(5) . . ?
C83 C88 C89 107.6(5) . . ?
C94 C89 C90 119.3(6) . . ?
C94 C89 C88 107.6(5) . . ?
C90 C89 C88 133.2(5) . . ?
C91 C90 C89 119.6(6) . . ?
C90 C91 C92 120.3(6) . . ?
C91 C92 C93 121.8(6) . . ?
C94 C93 C92 117.9(6) . . ?
C93 C94 C89 121.0(5) . . ?
C93 C94 N8 131.2(5) . . ?
C89 C94 N8 107.8(5) . . ?
N9 C95 N10 126.8(5) . . ?
N9 C95 C53 116.5(5) . . ?
N10 C95 C53 116.7(5) . . ?
N9 C96 C97 121.6(6) . . ?
C98 C97 C96 117.4(6) . . ?
N10 C98 C97 123.4(6) . . ?

_refine_diff_density_max         0.252
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.058



####################################################################### 
# 
# 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_ic20435
_database_code_depnum_ccdc_archive 'CCDC 2285159'
loop_
_audit_author_name
_audit_author_address
'Yi-Zhen Li'
;National Taiwan University
Taiwan
;
_audit_update_record             
;
2023-07-28 deposited with the CCDC.	2023-10-05 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            'C49 H35 N5'
_chemical_formula_weight         693.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   15.5715(10)
_cell_length_b                   13.3309(9)
_cell_length_c                   16.8726(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.604(6)
_cell_angle_gamma                90
_cell_volume                     3498.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9749
_cell_measurement_theta_min      3.9430
_cell_measurement_theta_max      29.9410

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             1456
_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    0.078
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96638
_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      120(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            27509
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.056
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_full        25.242
_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             8015
_reflns_number_gt                6153
_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       '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)+(0.0570P)²+0.8403P] 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         8015
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1209
_refine_ls_wR_factor_gt          0.1057
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.010
_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 0.68205(7) 0.35823(8) 0.43553(6) 0.0207(2) Uani 1 1 d . . . . .
N2 N 0.75291(7) 0.50032(8) 0.32692(7) 0.0211(2) Uani 1 1 d . . . . .
N3 N 0.50555(7) 0.29592(8) 0.40617(7) 0.0220(3) Uani 1 1 d . . . . .
N4 N 0.50857(8) 0.55078(10) 0.11220(7) 0.0304(3) Uani 1 1 d . . . . .
N5 N 0.39064(8) 0.53525(10) 0.19668(7) 0.0304(3) Uani 1 1 d . . . . .
C1 C 0.63163(8) 0.39699(10) 0.36989(8) 0.0195(3) Uani 1 1 d . . . . .
C2 C 0.66694(9) 0.46346(10) 0.31535(8) 0.0205(3) Uani 1 1 d . . . . .
C3 C 0.61672(9) 0.49980(10) 0.25103(8) 0.0211(3) Uani 1 1 d . . . . .
H3A H 0.641951 0.541810 0.213006 0.025 Uiso 1 1 calc R U . . .
C4 C 0.52972(9) 0.47498(10) 0.24204(8) 0.0215(3) Uani 1 1 d . . . . .
C5 C 0.49432(9) 0.41018(10) 0.29596(8) 0.0223(3) Uani 1 1 d . . . . .
H5A H 0.435060 0.393446 0.290234 0.027 Uiso 1 1 calc R U . . .
C6 C 0.54422(9) 0.36944(10) 0.35816(8) 0.0206(3) Uani 1 1 d . . . . .
C7 C 0.47300(9) 0.52239(10) 0.17920(8) 0.0234(3) Uani 1 1 d . . . . .
C8 C 0.45618(11) 0.60057(12) 0.06007(9) 0.0353(4) Uani 1 1 d . . . . .
H8A H 0.478547 0.621675 0.011336 0.042 Uiso 1 1 calc R U . . .
C9 C 0.37196(11) 0.62230(11) 0.07400(10) 0.0347(4) Uani 1 1 d . . . . .
H9A H 0.336933 0.660326 0.037545 0.042 Uiso 1 1 calc R U . . .
C10 C 0.34106(11) 0.58616(12) 0.14340(9) 0.0343(4) Uani 1 1 d . . . . .
H10A H 0.282494 0.597614 0.154088 0.041 Uiso 1 1 calc R U . . .
C11 C 0.82787(9) 0.44455(10) 0.34541(8) 0.0223(3) Uani 1 1 d . . . . .
C12 C 0.84242(9) 0.34210(11) 0.33657(8) 0.0242(3) Uani 1 1 d . . . . .
H12A H 0.798335 0.298627 0.316326 0.029 Uiso 1 1 calc R U . . .
C13 C 0.92366(10) 0.30588(11) 0.35843(8) 0.0281(3) Uani 1 1 d . . . . .
H13A H 0.935026 0.236217 0.353303 0.034 Uiso 1 1 calc R U . . .
C14 C 0.98925(10) 0.36934(12) 0.38782(9) 0.0305(3) Uani 1 1 d . . . . .
H14A H 1.043830 0.342155 0.403395 0.037 Uiso 1 1 calc R U . . .
C15 C 0.97506(9) 0.47169(11) 0.39435(9) 0.0284(3) Uani 1 1 d . . . . .
H15A H 1.019719 0.514923 0.413790 0.034 Uiso 1 1 calc R U . . .
C16 C 0.89419(9) 0.51022(11) 0.37193(8) 0.0234(3) Uani 1 1 d . . . . .
C17 C 0.85923(9) 0.61116(10) 0.36783(8) 0.0230(3) Uani 1 1 d . . . . .
C18 C 0.89361(9) 0.70596(11) 0.38460(8) 0.0266(3) Uani 1 1 d . . . . .
H18A H 0.951784 0.712691 0.403341 0.032 Uiso 1 1 calc R U . . .
C19 C 0.84233(10) 0.78993(11) 0.37371(9) 0.0271(3) Uani 1 1 d . . . . .
H19A H 0.865707 0.854759 0.383754 0.033 Uiso 1 1 calc R U . . .
C20 C 0.75598(10) 0.77972(11) 0.34789(8) 0.0265(3) Uani 1 1 d . . . . .
H20A H 0.721237 0.838029 0.341766 0.032 Uiso 1 1 calc R U . . .
C21 C 0.71996(9) 0.68640(11) 0.33104(8) 0.0247(3) Uani 1 1 d . . . . .
H21A H 0.661283 0.680043 0.313805 0.030 Uiso 1 1 calc R U . . .
C22 C 0.77263(9) 0.60254(10) 0.34024(8) 0.0210(3) Uani 1 1 d . . . . .
C23 C 0.47303(9) 0.20479(10) 0.37524(8) 0.0232(3) Uani 1 1 d . . . . .
C24 C 0.46893(9) 0.17101(11) 0.29736(9) 0.0272(3) Uani 1 1 d . . . . .
H24A H 0.486512 0.212348 0.255190 0.033 Uiso 1 1 calc R U . . .
C25 C 0.43813(10) 0.07442(12) 0.28333(9) 0.0312(3) Uani 1 1 d . . . . .
H25A H 0.435844 0.049024 0.230663 0.037 Uiso 1 1 calc R U . . .
C26 C 0.41058(10) 0.01400(12) 0.34443(10) 0.0338(4) Uani 1 1 d . . . . .
H26A H 0.387770 -0.050679 0.332698 0.041 Uiso 1 1 calc R U . . .
C27 C 0.41612(10) 0.04730(11) 0.42196(10) 0.0315(3) Uani 1 1 d . . . . .
H27A H 0.398404 0.005517 0.463798 0.038 Uiso 1 1 calc R U . . .
C28 C 0.44827(9) 0.14361(11) 0.43796(9) 0.0248(3) Uani 1 1 d . . . . .
C29 C 0.46822(9) 0.19844(11) 0.51045(8) 0.0252(3) Uani 1 1 d . . . . .
C30 C 0.46170(10) 0.17478(12) 0.59037(9) 0.0316(3) Uani 1 1 d . . . . .
H30A H 0.438060 0.112457 0.605832 0.038 Uiso 1 1 calc R U . . .
C31 C 0.49029(10) 0.24371(13) 0.64666(9) 0.0346(4) Uani 1 1 d . . . . .
H31A H 0.488735 0.227190 0.701345 0.042 Uiso 1 1 calc R U . . .
C32 C 0.52154(10) 0.33758(12) 0.62441(9) 0.0307(3) Uani 1 1 d . . . . .
H32A H 0.539802 0.384137 0.664332 0.037 Uiso 1 1 calc R U . . .
C33 C 0.52635(9) 0.36391(11) 0.54521(8) 0.0256(3) Uani 1 1 d . . . . .
H33A H 0.545054 0.428704 0.530121 0.031 Uiso 1 1 calc R U . . .
C34 C 0.50280(9) 0.29200(10) 0.48885(8) 0.0225(3) Uani 1 1 d . . . . .
C35 C 0.69953(8) 0.25399(10) 0.43909(8) 0.0207(3) Uani 1 1 d . . . . .
C36 C 0.67613(9) 0.19254(10) 0.37418(8) 0.0237(3) Uani 1 1 d . . . . .
H36A H 0.647346 0.221159 0.328759 0.028 Uiso 1 1 calc R U . . .
C37 C 0.69431(9) 0.09066(11) 0.37519(9) 0.0271(3) Uani 1 1 d . . . . .
H37A H 0.677110 0.049820 0.331137 0.032 Uiso 1 1 calc R U . . .
C38 C 0.73754(10) 0.04872(11) 0.44049(9) 0.0311(3) Uani 1 1 d . . . . .
H38A H 0.750397 -0.020942 0.441739 0.037 Uiso 1 1 calc R U . . .
C39 C 0.76180(10) 0.10972(11) 0.50402(9) 0.0296(3) Uani 1 1 d . . . . .
H39A H 0.791931 0.080506 0.548480 0.035 Uiso 1 1 calc R U . . .
C40 C 0.74392(9) 0.21235(11) 0.50559(8) 0.0236(3) Uani 1 1 d . . . . .
C41 C 0.77708(9) 0.27489(11) 0.57606(8) 0.0242(3) Uani 1 1 d . . . . .
C42 C 0.75120(9) 0.38537(11) 0.56673(8) 0.0237(3) Uani 1 1 d . . . . .
C43 C 0.77086(10) 0.45254(12) 0.62856(9) 0.0319(3) Uani 1 1 d . . . . .
H43A H 0.799718 0.427799 0.675386 0.038 Uiso 1 1 calc R U . . .
C44 C 0.75016(11) 0.55350(12) 0.62463(10) 0.0354(4) Uani 1 1 d . . . . .
H44A H 0.765203 0.597013 0.667640 0.042 Uiso 1 1 calc R U . . .
C45 C 0.70721(10) 0.59002(11) 0.55701(9) 0.0301(3) Uani 1 1 d . . . . .
H45A H 0.692704 0.659120 0.553131 0.036 Uiso 1 1 calc R U . . .
C46 C 0.68550(9) 0.52545(10) 0.49515(8) 0.0246(3) Uani 1 1 d . . . . .
H46A H 0.654761 0.550593 0.449445 0.030 Uiso 1 1 calc R U . . .
C47 C 0.70801(8) 0.42341(10) 0.49852(8) 0.0217(3) Uani 1 1 d . . . . .
C48 C 0.87617(9) 0.26922(12) 0.58159(9) 0.0297(3) Uani 1 1 d . . . . .
H48A H 0.898161 0.309265 0.626804 0.045 Uiso 1 1 calc R U . . .
H48B H 0.894153 0.199250 0.588860 0.045 Uiso 1 1 calc R U . . .
H48C H 0.899123 0.295548 0.532622 0.045 Uiso 1 1 calc R U . . .
C49 C 0.74244(10) 0.23166(12) 0.65318(9) 0.0322(3) Uani 1 1 d . . . . .
H49A H 0.763822 0.271965 0.698464 0.048 Uiso 1 1 calc R U . . .
H49B H 0.679456 0.233332 0.650041 0.048 Uiso 1 1 calc R U . . .
H49C H 0.762032 0.162204 0.660011 0.048 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 C47 1.4174(17) . ?
N1 C35 1.4168(17) . ?
N1 C1 1.4250(16) . ?
N2 C11 1.4069(17) . ?
N2 C22 1.4127(17) . ?
N2 C2 1.4310(17) . ?
N3 C34 1.3986(17) . ?
N3 C23 1.4074(18) . ?
N3 C6 1.4226(17) . ?
N4 C7 1.3360(18) . ?
N4 C8 1.347(2) . ?
N5 C7 1.3399(19) . ?
N5 C10 1.3422(19) . ?
C1 C2 1.4073(19) . ?
C1 C6 1.4149(19) . ?
C2 C3 1.3953(19) . ?
C3 C4 1.3961(19) . ?
C4 C5 1.3867(19) . ?
C4 C7 1.4896(19) . ?
C5 C6 1.3879(19) . ?
C8 C9 1.374(2) . ?
C9 C10 1.373(2) . ?
C11 C12 1.3934(19) . ?
C11 C16 1.4111(19) . ?
C12 C13 1.388(2) . ?
C13 C14 1.399(2) . ?
C14 C15 1.387(2) . ?
C15 C16 1.396(2) . ?
C16 C17 1.4520(19) . ?
C17 C18 1.3964(19) . ?
C17 C22 1.4110(19) . ?
C18 C19 1.383(2) . ?
C19 C20 1.401(2) . ?
C20 C21 1.389(2) . ?
C21 C22 1.3910(19) . ?
C23 C24 1.388(2) . ?
C23 C28 1.404(2) . ?
C24 C25 1.391(2) . ?
C25 C26 1.391(2) . ?
C26 C27 1.380(2) . ?
C27 C28 1.400(2) . ?
C28 C29 1.446(2) . ?
C29 C30 1.393(2) . ?
C29 C34 1.413(2) . ?
C30 C31 1.381(2) . ?
C31 C32 1.400(2) . ?
C32 C33 1.387(2) . ?
C33 C34 1.388(2) . ?
C35 C36 1.4025(19) . ?
C35 C40 1.4051(19) . ?
C36 C37 1.387(2) . ?
C37 C38 1.383(2) . ?
C38 C39 1.384(2) . ?
C39 C40 1.397(2) . ?
C40 C41 1.523(2) . ?
C41 C42 1.533(2) . ?
C41 C48 1.544(2) . ?
C41 C49 1.543(2) . ?
C42 C43 1.398(2) . ?
C42 C47 1.4012(19) . ?
C43 C44 1.385(2) . ?
C44 C45 1.384(2) . ?
C45 C46 1.383(2) . ?
C46 C47 1.405(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
C47 N1 C35 121.45(11) . . ?
C47 N1 C1 119.26(11) . . ?
C35 N1 C1 119.12(11) . . ?
C11 N2 C22 107.59(11) . . ?
C11 N2 C2 127.62(11) . . ?
C22 N2 C2 123.24(11) . . ?
C34 N3 C23 108.11(11) . . ?
C34 N3 C6 128.80(12) . . ?
C23 N3 C6 122.55(11) . . ?
C7 N4 C8 115.47(14) . . ?
C7 N5 C10 116.38(13) . . ?
C2 C1 C6 118.29(12) . . ?
C2 C1 N1 121.25(12) . . ?
C6 C1 N1 120.47(12) . . ?
C3 C2 C1 120.36(12) . . ?
C3 C2 N2 118.34(12) . . ?
C1 C2 N2 121.19(12) . . ?
C2 C3 C4 120.60(12) . . ?
C5 C4 C3 119.27(12) . . ?
C5 C4 C7 119.39(12) . . ?
C3 C4 C7 121.19(12) . . ?
C6 C5 C4 120.95(13) . . ?
C5 C6 C1 120.41(12) . . ?
C5 C6 N3 117.60(12) . . ?
C1 C6 N3 121.91(12) . . ?
N4 C7 N5 126.01(13) . . ?
N4 C7 C4 117.85(13) . . ?
N5 C7 C4 116.11(12) . . ?
N4 C8 C9 123.14(15) . . ?
C10 C9 C8 116.50(14) . . ?
N5 C10 C9 122.36(16) . . ?
C12 C11 N2 129.16(13) . . ?
C12 C11 C16 121.45(13) . . ?
N2 C11 C16 109.29(12) . . ?
C13 C12 C11 117.59(13) . . ?
C12 C13 C14 121.69(14) . . ?
C15 C14 C13 120.43(14) . . ?
C14 C15 C16 119.02(14) . . ?
C15 C16 C11 119.72(13) . . ?
C15 C16 C17 133.27(13) . . ?
C11 C16 C17 107.00(12) . . ?
C18 C17 C22 119.50(13) . . ?
C18 C17 C16 133.59(13) . . ?
C22 C17 C16 106.91(12) . . ?
C19 C18 C17 119.47(13) . . ?
C18 C19 C20 120.20(13) . . ?
C21 C20 C19 121.58(13) . . ?
C20 C21 C22 117.81(13) . . ?
C21 C22 C17 121.41(12) . . ?
C21 C22 N2 129.39(12) . . ?
C17 C22 N2 109.19(11) . . ?
C24 C23 C28 121.52(13) . . ?
C24 C23 N3 129.16(13) . . ?
C28 C23 N3 109.18(12) . . ?
C23 C24 C25 117.54(14) . . ?
C24 C25 C26 121.70(14) . . ?
C27 C26 C25 120.53(14) . . ?
C26 C27 C28 118.95(14) . . ?
C27 C28 C23 119.70(14) . . ?
C27 C28 C29 133.45(14) . . ?
C23 C28 C29 106.74(12) . . ?
C30 C29 C34 119.67(14) . . ?
C30 C29 C28 132.98(14) . . ?
C34 C29 C28 107.32(12) . . ?
C31 C30 C29 118.67(14) . . ?
C30 C31 C32 121.03(14) . . ?
C33 C32 C31 121.28(14) . . ?
C32 C33 C34 117.47(14) . . ?
C33 C34 N3 129.69(13) . . ?
C33 C34 C29 121.66(13) . . ?
N3 C34 C29 108.64(12) . . ?
C36 C35 C40 119.59(12) . . ?
C36 C35 N1 119.81(12) . . ?
C40 C35 N1 120.53(12) . . ?
C37 C36 C35 121.11(13) . . ?
C38 C37 C36 119.82(14) . . ?
C37 C38 C39 119.03(14) . . ?
C38 C39 C40 122.85(14) . . ?
C39 C40 C35 117.59(13) . . ?
C39 C40 C41 119.35(12) . . ?
C35 C40 C41 122.97(12) . . ?
C40 C41 C42 111.56(11) . . ?
C40 C41 C48 108.84(11) . . ?
C42 C41 C48 108.09(12) . . ?
C40 C41 C49 109.56(12) . . ?
C42 C41 C49 110.20(12) . . ?
C48 C41 C49 108.52(12) . . ?
C43 C42 C47 117.50(13) . . ?
C43 C42 C41 119.40(12) . . ?
C47 C42 C41 123.10(12) . . ?
C44 C43 C42 122.96(14) . . ?
C45 C44 C43 118.94(14) . . ?
C46 C45 C44 119.70(14) . . ?
C45 C46 C47 121.33(13) . . ?
C42 C47 C46 119.54(12) . . ?
C42 C47 N1 120.26(12) . . ?
C46 C47 N1 120.06(12) . . ?

_refine_diff_density_max         0.215
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.048



