# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_ic19562
_database_code_depnum_ccdc_archive 'CCDC 2043941'
loop_
_audit_author_name
_audit_author_address
'Ken-Tsung Wong'
;National Taiwan University
Taiwan
;
_audit_update_record             
;
2020-11-12 deposited with the CCDC.	2021-06-24 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            'C51 H35 N5'
_chemical_formula_weight         717.84

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'

_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                   9.9987(3)
_cell_length_b                   12.2565(3)
_cell_length_c                   16.4287(4)
_cell_angle_alpha                77.6247(7)
_cell_angle_beta                 74.5072(7)
_cell_angle_gamma                73.7224(7)
_cell_volume                     1841.11(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9796
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      75.14

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.159
_exptl_absorpt_coefficient_mu    0.595
_shelx_estimated_absorpt_T_min   0.872
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6241
_exptl_absorpt_correction_T_max  0.7539
_exptl_absorpt_process_details   'SADABS (Bruker, 2018)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14382
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.823
_diffrn_reflns_theta_max         74.989
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7536
_reflns_number_gt                7015
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0456P)²+0.4766P] 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         7536
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0986
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 1.17360(9) 0.03872(7) 0.05489(5) 0.02782(18) Uani 1 1 d . . . . .
N2 N 0.92690(9) 0.14998(8) 0.43793(5) 0.03045(19) Uani 1 1 d . . . . .
N3 N 0.77367(9) 0.08798(8) 0.56676(5) 0.03025(19) Uani 1 1 d . . . . .
N4 N 0.81265(9) 0.00225(7) 0.44304(5) 0.02867(18) Uani 1 1 d . . . . .
N5 N 0.59201(10) 0.44438(9) 0.20087(6) 0.0380(2) Uani 1 1 d . . . . .
C1 C 1.09486(10) 0.05390(9) 0.14003(6) 0.0268(2) Uani 1 1 d . . . . .
C2 C 1.00188(12) -0.01551(9) 0.18335(7) 0.0316(2) Uani 1 1 d . . . . .
H2 H 0.983555 -0.067787 0.154909 0.038 Uiso 1 1 calc R U . . .
C3 C 0.93576(11) -0.00819(9) 0.26846(6) 0.0311(2) Uani 1 1 d . . . . .
H3 H 0.871895 -0.055505 0.298228 0.037 Uiso 1 1 calc R U . . .
C4 C 0.96261(10) 0.06820(9) 0.31044(6) 0.0272(2) Uani 1 1 d . . . . .
C5 C 1.05406(12) 0.13921(9) 0.26550(7) 0.0321(2) Uani 1 1 d . . . . .
H5 H 1.071203 0.192698 0.293376 0.038 Uiso 1 1 calc R U . . .
C6 C 1.11990(12) 0.13219(9) 0.18064(7) 0.0318(2) Uani 1 1 d . . . . .
H6 H 1.181975 0.180734 0.150295 0.038 Uiso 1 1 calc R U . . .
C7 C 1.29545(11) -0.05017(9) 0.03986(6) 0.0280(2) Uani 1 1 d . . . . .
C8 C 1.34684(12) -0.14416(9) 0.09714(7) 0.0343(2) Uani 1 1 d . . . . .
H8 H 1.297791 -0.155355 0.155258 0.041 Uiso 1 1 calc R U . . .
C9 C 1.47246(13) -0.22081(10) 0.06598(8) 0.0380(2) Uani 1 1 d . . . . .
H9 H 1.510055 -0.285972 0.103442 0.046 Uiso 1 1 calc R U . . .
C10 C 1.54492(12) -0.20403(10) -0.01958(8) 0.0367(2) Uani 1 1 d . . . . .
H10 H 1.630382 -0.258187 -0.039355 0.044 Uiso 1 1 calc R U . . .
C11 C 1.49394(11) -0.10987(9) -0.07561(7) 0.0320(2) Uani 1 1 d . . . . .
H11 H 1.544265 -0.098646 -0.133454 0.038 Uiso 1 1 calc R U . . .
C12 C 1.36738(11) -0.03127(9) -0.04621(6) 0.0273(2) Uani 1 1 d . . . . .
C13 C 1.28652(11) 0.07469(9) -0.08484(6) 0.0273(2) Uani 1 1 d . . . . .
C14 C 1.30729(12) 0.13768(10) -0.16687(6) 0.0331(2) Uani 1 1 d . . . . .
H14 H 1.386734 0.110208 -0.210232 0.040 Uiso 1 1 calc R U . . .
C15 C 1.21127(13) 0.24007(10) -0.18414(7) 0.0379(2) Uani 1 1 d . . . . .
H15 H 1.223832 0.283308 -0.239857 0.045 Uiso 1 1 calc R U . . .
C16 C 1.09508(12) 0.28065(10) -0.11972(7) 0.0344(2) Uani 1 1 d . . . . .
H16 H 1.030104 0.351427 -0.133236 0.041 Uiso 1 1 calc R U . . .
C17 C 1.07061(11) 0.22158(9) -0.03649(6) 0.0276(2) Uani 1 1 d . . . . .
C18 C 1.16851(10) 0.11711(9) -0.02027(6) 0.0258(2) Uani 1 1 d . . . . .
C19 C 0.94693(10) 0.27445(9) 0.02871(6) 0.0267(2) Uani 1 1 d . . . . .
C20 C 0.82425(12) 0.23293(10) 0.05940(7) 0.0331(2) Uani 1 1 d . . . . .
H20 H 0.819807 0.165725 0.041225 0.040 Uiso 1 1 calc R U . . .
C21 C 0.70809(11) 0.28787(10) 0.11612(7) 0.0335(2) Uani 1 1 d . . . . .
H21 H 0.625549 0.257535 0.136611 0.040 Uiso 1 1 calc R U . . .
C22 C 0.71112(11) 0.38702(9) 0.14339(6) 0.0298(2) Uani 1 1 d . . . . .
C23 C 0.83357(11) 0.42965(9) 0.11270(7) 0.0328(2) Uani 1 1 d . . . . .
H23 H 0.837579 0.497473 0.130194 0.039 Uiso 1 1 calc R U . . .
C24 C 0.94964(11) 0.37324(9) 0.05664(7) 0.0302(2) Uani 1 1 d . . . . .
H24 H 1.032906 0.402679 0.036851 0.036 Uiso 1 1 calc R U . . .
C25 C 0.45208(11) 0.44507(9) 0.19474(7) 0.0304(2) Uani 1 1 d . . . . .
C26 C 0.41169(13) 0.48635(11) 0.11723(7) 0.0379(2) Uani 1 1 d . . . . .
H26 H 0.475247 0.517369 0.069627 0.046 Uiso 1 1 calc R U . . .
C27 C 0.27868(14) 0.48237(12) 0.10917(8) 0.0454(3) Uani 1 1 d . . . . .
H27 H 0.251538 0.510310 0.055927 0.054 Uiso 1 1 calc R U . . .
C28 C 0.18540(13) 0.43791(11) 0.17831(9) 0.0451(3) Uani 1 1 d . . . . .
H28 H 0.095202 0.433523 0.172338 0.054 Uiso 1 1 calc R U . . .
C29 C 0.22385(13) 0.40007(10) 0.25574(9) 0.0429(3) Uani 1 1 d . . . . .
H29 H 0.159097 0.370869 0.303587 0.052 Uiso 1 1 calc R U . . .
C30 C 0.35629(12) 0.40417(10) 0.26459(7) 0.0365(2) Uani 1 1 d . . . . .
H30 H 0.381428 0.378937 0.318548 0.044 Uiso 1 1 calc R U . . .
C31 C 0.61028(11) 0.48130(10) 0.27223(7) 0.0336(2) Uani 1 1 d . . . . .
C32 C 0.51193(13) 0.57584(12) 0.30471(8) 0.0452(3) Uani 1 1 d . . . . .
H32 H 0.435461 0.616113 0.277618 0.054 Uiso 1 1 calc R U . . .
C33 C 0.52463(15) 0.61166(15) 0.37617(10) 0.0582(4) Uani 1 1 d . . . . .
H33 H 0.456613 0.675963 0.397978 0.070 Uiso 1 1 calc R U . . .
C34 C 0.63569(16) 0.55429(16) 0.41578(9) 0.0593(4) Uani 1 1 d . . . . .
H34 H 0.643772 0.578258 0.465202 0.071 Uiso 1 1 calc R U . . .
C35 C 0.73506(15) 0.46172(14) 0.38301(8) 0.0496(3) Uani 1 1 d . . . . .
H35 H 0.812445 0.422877 0.409677 0.060 Uiso 1 1 calc R U . . .
C36 C 0.72330(13) 0.42474(11) 0.31168(8) 0.0383(2) Uani 1 1 d . . . . .
H36 H 0.792268 0.360920 0.289782 0.046 Uiso 1 1 calc R U . . .
C37 C 0.89693(10) 0.07363(9) 0.40231(6) 0.0273(2) Uani 1 1 d . . . . .
C38 C 0.86567(11) 0.15130(9) 0.52102(6) 0.0280(2) Uani 1 1 d . . . . .
C39 C 0.75040(11) 0.01517(9) 0.52452(6) 0.0280(2) Uani 1 1 d . . . . .
C40 C 0.90446(11) 0.22802(9) 0.56486(6) 0.0298(2) Uani 1 1 d . . . . .
C41 C 1.00836(13) 0.28819(11) 0.52145(7) 0.0388(3) Uani 1 1 d . . . . .
H41 H 1.051829 0.281923 0.463154 0.047 Uiso 1 1 calc R U . . .
C42 C 1.04864(14) 0.35695(12) 0.56261(9) 0.0456(3) Uani 1 1 d . . . . .
H42 H 1.119158 0.398092 0.532469 0.055 Uiso 1 1 calc R U . . .
C43 C 0.98625(14) 0.36598(11) 0.64788(8) 0.0441(3) Uani 1 1 d . . . . .
H43 H 1.014896 0.412480 0.676325 0.053 Uiso 1 1 calc R U . . .
C44 C 0.88255(14) 0.30735(11) 0.69131(8) 0.0438(3) Uani 1 1 d . . . . .
H44 H 0.839009 0.314372 0.749490 0.053 Uiso 1 1 calc R U . . .
C45 C 0.84154(13) 0.23814(10) 0.65038(7) 0.0363(2) Uani 1 1 d . . . . .
H45 H 0.770490 0.197597 0.680693 0.044 Uiso 1 1 calc R U . . .
C46 C 0.64478(11) -0.05383(9) 0.57014(6) 0.0297(2) Uani 1 1 d . . . . .
C47 C 0.61609(12) -0.13082(10) 0.52945(7) 0.0337(2) Uani 1 1 d . . . . .
H47 H 0.669799 -0.143859 0.473785 0.040 Uiso 1 1 calc R U . . .
C48 C 0.50945(13) -0.18835(10) 0.57002(8) 0.0375(2) Uani 1 1 d . . . . .
H48 H 0.490264 -0.240891 0.542208 0.045 Uiso 1 1 calc R U . . .
C49 C 0.43058(12) -0.16929(10) 0.65129(8) 0.0385(3) Uani 1 1 d . . . . .
H49 H 0.356681 -0.208077 0.678760 0.046 Uiso 1 1 calc R U . . .
C50 C 0.45945(13) -0.09403(11) 0.69223(8) 0.0414(3) Uani 1 1 d . . . . .
H50 H 0.405508 -0.081353 0.747927 0.050 Uiso 1 1 calc R U . . .
C51 C 0.56654(13) -0.03701(10) 0.65251(7) 0.0374(2) Uani 1 1 d . . . . .
H51 H 0.586956 0.013755 0.681342 0.045 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 C7 1.3938(13) . ?
N1 C18 1.3958(13) . ?
N1 C1 1.4325(12) . ?
N2 C37 1.3394(14) . ?
N2 C38 1.3401(13) . ?
N3 C38 1.3395(14) . ?
N3 C39 1.3418(13) . ?
N4 C37 1.3357(14) . ?
N4 C39 1.3397(13) . ?
N5 C31 1.4145(13) . ?
N5 C22 1.4209(13) . ?
N5 C25 1.4268(13) . ?
C1 C2 1.3874(14) . ?
C1 C6 1.3881(14) . ?
C2 C3 1.3880(14) . ?
C3 C4 1.3932(14) . ?
C4 C5 1.3959(14) . ?
C4 C37 1.4842(13) . ?
C5 C6 1.3833(14) . ?
C7 C8 1.3923(15) . ?
C7 C12 1.4071(14) . ?
C8 C9 1.3869(16) . ?
C9 C10 1.3995(17) . ?
C10 C11 1.3801(17) . ?
C11 C12 1.3972(14) . ?
C12 C13 1.4407(15) . ?
C13 C14 1.3963(14) . ?
C13 C18 1.4183(13) . ?
C14 C15 1.3764(17) . ?
C15 C16 1.4007(15) . ?
C16 C17 1.3964(15) . ?
C17 C18 1.3997(15) . ?
C17 C19 1.4957(13) . ?
C19 C20 1.3883(14) . ?
C19 C24 1.3932(14) . ?
C20 C21 1.3869(15) . ?
C21 C22 1.3927(15) . ?
C22 C23 1.3936(15) . ?
C23 C24 1.3874(15) . ?
C25 C30 1.3860(16) . ?
C25 C26 1.3873(15) . ?
C26 C27 1.3863(17) . ?
C27 C28 1.382(2) . ?
C28 C29 1.3747(19) . ?
C29 C30 1.3858(17) . ?
C31 C36 1.3917(16) . ?
C31 C32 1.3930(16) . ?
C32 C33 1.3852(17) . ?
C33 C34 1.380(2) . ?
C34 C35 1.382(2) . ?
C35 C36 1.3869(17) . ?
C38 C40 1.4823(14) . ?
C39 C46 1.4827(14) . ?
C40 C41 1.3928(16) . ?
C40 C45 1.3943(15) . ?
C41 C42 1.3818(17) . ?
C42 C43 1.3873(18) . ?
C43 C44 1.3796(19) . ?
C44 C45 1.3879(17) . ?
C46 C47 1.3943(15) . ?
C46 C51 1.3961(14) . ?
C47 C48 1.3851(16) . ?
C48 C49 1.3882(17) . ?
C49 C50 1.3804(18) . ?
C50 C51 1.3826(16) . ?

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
C7 N1 C18 108.62(8) . . ?
C7 N1 C1 121.15(8) . . ?
C18 N1 C1 128.46(8) . . ?
C37 N2 C38 115.07(9) . . ?
C38 N3 C39 115.06(8) . . ?
C37 N4 C39 114.99(9) . . ?
C31 N5 C22 120.96(9) . . ?
C31 N5 C25 119.63(9) . . ?
C22 N5 C25 118.39(8) . . ?
C2 C1 C6 120.49(9) . . ?
C2 C1 N1 119.70(9) . . ?
C6 C1 N1 119.64(9) . . ?
C1 C2 C3 119.68(9) . . ?
C2 C3 C4 120.32(9) . . ?
C3 C4 C5 119.33(9) . . ?
C3 C4 C37 120.82(9) . . ?
C5 C4 C37 119.84(9) . . ?
C6 C5 C4 120.43(9) . . ?
C5 C6 C1 119.72(9) . . ?
C8 C7 N1 128.65(9) . . ?
C8 C7 C12 122.20(10) . . ?
N1 C7 C12 109.13(9) . . ?
C9 C8 C7 117.36(10) . . ?
C8 C9 C10 121.28(11) . . ?
C11 C10 C9 120.91(10) . . ?
C10 C11 C12 119.17(10) . . ?
C11 C12 C7 119.07(10) . . ?
C11 C12 C13 134.16(10) . . ?
C7 C12 C13 106.76(9) . . ?
C14 C13 C18 119.97(10) . . ?
C14 C13 C12 132.79(9) . . ?
C18 C13 C12 107.19(9) . . ?
C15 C14 C13 119.20(9) . . ?
C14 C15 C16 120.13(10) . . ?
C17 C16 C15 122.85(11) . . ?
C16 C17 C18 116.25(9) . . ?
C16 C17 C19 118.81(9) . . ?
C18 C17 C19 124.91(9) . . ?
N1 C18 C17 130.16(9) . . ?
N1 C18 C13 108.25(9) . . ?
C17 C18 C13 121.59(9) . . ?
C20 C19 C24 117.87(9) . . ?
C20 C19 C17 122.53(9) . . ?
C24 C19 C17 119.49(9) . . ?
C21 C20 C19 121.13(9) . . ?
C20 C21 C22 120.71(9) . . ?
C21 C22 C23 118.60(9) . . ?
C21 C22 N5 121.03(9) . . ?
C23 C22 N5 120.37(9) . . ?
C24 C23 C22 120.14(9) . . ?
C23 C24 C19 121.54(9) . . ?
C30 C25 C26 119.40(10) . . ?
C30 C25 N5 121.19(10) . . ?
C26 C25 N5 119.40(10) . . ?
C27 C26 C25 120.07(11) . . ?
C28 C27 C26 120.26(11) . . ?
C29 C28 C27 119.64(11) . . ?
C28 C29 C30 120.54(12) . . ?
C29 C30 C25 120.01(11) . . ?
C36 C31 C32 118.94(10) . . ?
C36 C31 N5 121.70(10) . . ?
C32 C31 N5 119.35(10) . . ?
C33 C32 C31 120.59(12) . . ?
C34 C33 C32 120.25(13) . . ?
C33 C34 C35 119.46(12) . . ?
C34 C35 C36 120.86(12) . . ?
C35 C36 C31 119.88(12) . . ?
N4 C37 N2 125.07(9) . . ?
N4 C37 C4 117.65(9) . . ?
N2 C37 C4 117.28(9) . . ?
N3 C38 N2 124.74(10) . . ?
N3 C38 C40 118.25(9) . . ?
N2 C38 C40 117.02(9) . . ?
N4 C39 N3 124.86(9) . . ?
N4 C39 C46 117.20(9) . . ?
N3 C39 C46 117.91(9) . . ?
C41 C40 C45 119.12(10) . . ?
C41 C40 C38 120.02(9) . . ?
C45 C40 C38 120.83(10) . . ?
C42 C41 C40 120.45(11) . . ?
C41 C42 C43 120.10(12) . . ?
C44 C43 C42 119.92(11) . . ?
C43 C44 C45 120.30(11) . . ?
C44 C45 C40 120.11(11) . . ?
C47 C46 C51 119.26(10) . . ?
C47 C46 C39 120.46(9) . . ?
C51 C46 C39 120.16(10) . . ?
C48 C47 C46 120.15(10) . . ?
C47 C48 C49 120.05(11) . . ?
C50 C49 C48 120.06(11) . . ?
C49 C50 C51 120.26(11) . . ?
C50 C51 C46 120.20(11) . . ?

_refine_diff_density_max         0.208
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.031

####################################################################### 
# 
# 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_ic19602
_database_code_depnum_ccdc_archive 'CCDC 2043943'
loop_
_audit_author_name
_audit_author_address
'Ken-Tsung Wong'
;National Taiwan University
Taiwan
;
_audit_update_record             
;
2020-11-12 deposited with the CCDC.	2021-06-24 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            'C51 H33 N5'
_chemical_formula_weight         715.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

_cell_length_a                   11.1684(3)
_cell_length_b                   47.1830(14)
_cell_length_c                   8.2066(2)
_cell_angle_alpha                90
_cell_angle_beta                 122.0067(7)
_cell_angle_gamma                90
_cell_volume                     3667.15(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9540
_cell_measurement_theta_min      3.75
_cell_measurement_theta_max      75.13

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.167
_exptl_absorpt_coefficient_mu    0.597
_shelx_estimated_absorpt_T_min   0.789
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6544
_exptl_absorpt_correction_T_max  0.7539
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13062
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.747
_diffrn_reflns_theta_max         74.991
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             7209
_reflns_number_gt                7066
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_max     0.911
_reflns_Friedel_fraction_full    0.961

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0821P)²+0.5643P] 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 3285 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.06(14)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7209
_refine_ls_number_parameters     505
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.1142
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 1.10843(19) 0.90442(4) 0.3219(3) 0.0338(4) Uani 1 1 d . . . . .
N2 N 0.6187(2) 0.82222(4) 0.2284(3) 0.0386(4) Uani 1 1 d . . . . .
N3 N 0.5690(2) 0.79307(4) 0.4207(3) 0.0408(4) Uani 1 1 d . . . . .
N4 N 0.7834(2) 0.81900(4) 0.5647(3) 0.0385(4) Uani 1 1 d . . . . .
N5 N 0.7567(2) 0.92859(4) 0.7722(3) 0.0353(4) Uani 1 1 d . . . . .
C1 C 1.0150(2) 0.88654(4) 0.3431(3) 0.0311(4) Uani 1 1 d . . . . .
C2 C 0.8901(2) 0.87799(5) 0.1791(3) 0.0371(5) Uani 1 1 d . . . . .
H2 H 0.866447 0.884849 0.056694 0.045 Uiso 1 1 calc R U . . .
C3 C 0.7999(2) 0.85950(5) 0.1937(3) 0.0378(5) Uani 1 1 d . . . . .
H3 H 0.714153 0.853806 0.081435 0.045 Uiso 1 1 calc R U . . .
C4 C 0.8348(2) 0.84923(5) 0.3731(3) 0.0341(4) Uani 1 1 d . . . . .
C5 C 0.9603(2) 0.85822(5) 0.5376(3) 0.0337(4) Uani 1 1 d . . . . .
H5 H 0.983686 0.851603 0.660428 0.040 Uiso 1 1 calc R U . . .
C6 C 1.0508(2) 0.87668(5) 0.5230(3) 0.0326(4) Uani 1 1 d . . . . .
H6 H 1.136351 0.882521 0.634911 0.039 Uiso 1 1 calc R U . . .
C7 C 0.7412(2) 0.82899(5) 0.3903(3) 0.0348(4) Uani 1 1 d . . . . .
C8 C 0.5382(3) 0.80388(5) 0.2520(4) 0.0384(5) Uani 1 1 d . . . . .
C9 C 0.4007(3) 0.79621(5) 0.0782(4) 0.0404(5) Uani 1 1 d . . . . .
C10 C 0.3669(3) 0.80616(6) -0.1013(4) 0.0465(6) Uani 1 1 d . . . . .
H10 H 0.435369 0.816212 -0.113686 0.056 Uiso 1 1 calc R U . . .
C11 C 0.2331(3) 0.80139(7) -0.2625(5) 0.0549(7) Uani 1 1 d . . . . .
H11 H 0.209639 0.808396 -0.384563 0.066 Uiso 1 1 calc R U . . .
C12 C 0.1339(3) 0.78629(7) -0.2437(5) 0.0567(8) Uani 1 1 d . . . . .
H12 H 0.041661 0.783465 -0.352657 0.068 Uiso 1 1 calc R U . . .
C13 C 0.1689(3) 0.77539(7) -0.0675(5) 0.0574(8) Uani 1 1 d . . . . .
H13 H 0.101696 0.764533 -0.056782 0.069 Uiso 1 1 calc R U . . .
C14 C 0.3024(3) 0.78026(6) 0.0946(5) 0.0506(6) Uani 1 1 d . . . . .
H14 H 0.326288 0.772760 0.215677 0.061 Uiso 1 1 calc R U . . .
C15 C 0.6928(2) 0.80142(5) 0.5733(4) 0.0371(5) Uani 1 1 d . . . . .
C16 C 0.7303(3) 0.79129(5) 0.7654(4) 0.0400(5) Uani 1 1 d . . . . .
C17 C 0.6372(3) 0.77442(6) 0.7862(5) 0.0511(6) Uani 1 1 d . . . . .
H17 H 0.548816 0.769321 0.676229 0.061 Uiso 1 1 calc R U . . .
C18 C 0.6726(4) 0.76502(8) 0.9661(5) 0.0594(8) Uani 1 1 d . . . . .
H18 H 0.608251 0.753523 0.978911 0.071 Uiso 1 1 calc R U . . .
C19 C 0.8006(4) 0.77221(7) 1.1268(5) 0.0557(7) Uani 1 1 d . . . . .
H19 H 0.824733 0.765594 1.249952 0.067 Uiso 1 1 calc R U . . .
C20 C 0.8941(4) 0.78916(7) 1.1080(5) 0.0587(7) Uani 1 1 d . . . . .
H20 H 0.982117 0.794261 1.218562 0.070 Uiso 1 1 calc R U . . .
C21 C 0.8595(3) 0.79867(6) 0.9284(4) 0.0493(6) Uani 1 1 d . . . . .
H21 H 0.923917 0.810252 0.916198 0.059 Uiso 1 1 calc R U . . .
C22 C 1.1783(2) 0.89441(6) 0.2333(3) 0.0403(5) Uani 1 1 d . . . . .
C23 C 1.1623(3) 0.86836(7) 0.1441(4) 0.0520(7) Uani 1 1 d . . . . .
H23 H 1.094559 0.854919 0.131669 0.062 Uiso 1 1 calc R U . . .
C24 C 1.2484(4) 0.86277(9) 0.0743(5) 0.0663(8) Uani 1 1 d . U . . .
H24 H 1.239527 0.845255 0.011761 0.080 Uiso 1 1 calc R U . . .
C25 C 1.3481(4) 0.88254(10) 0.0945(5) 0.0698(9) Uani 1 1 d . U . . .
H25 H 1.407732 0.878029 0.048113 0.084 Uiso 1 1 calc R U . . .
C26 C 1.3623(3) 0.90849(9) 0.1804(5) 0.0611(9) Uani 1 1 d . . . . .
H26 H 1.429608 0.921868 0.190791 0.073 Uiso 1 1 calc R U . . .
C27 C 1.2756(2) 0.91488(7) 0.2526(4) 0.0446(6) Uani 1 1 d . U . . .
C28 C 1.2636(2) 0.93847(6) 0.3533(3) 0.0414(5) Uani 1 1 d . U . . .
C29 C 1.3328(3) 0.96453(7) 0.4127(4) 0.0527(6) Uani 1 1 d . U . . .
H29 H 1.401845 0.969540 0.383523 0.063 Uiso 1 1 calc R U . . .
C30 C 1.3004(3) 0.98278(7) 0.5131(4) 0.0557(6) Uani 1 1 d . U . . .
H30 H 1.346396 1.000646 0.552355 0.067 Uiso 1 1 calc R U . . .
C31 C 1.1997(3) 0.97539(6) 0.5588(4) 0.0459(6) Uani 1 1 d . . . . .
H31 H 1.180140 0.988415 0.630034 0.055 Uiso 1 1 calc R U . . .
C32 C 1.1275(2) 0.94966(5) 0.5036(3) 0.0342(4) Uani 1 1 d . . . . .
C33 C 1.1605(2) 0.93129(5) 0.3983(3) 0.0321(4) Uani 1 1 d . . . . .
C34 C 1.0277(2) 0.94313(4) 0.5670(3) 0.0320(4) Uani 1 1 d . . . . .
C35 C 0.8852(2) 0.93690(5) 0.4394(3) 0.0312(4) Uani 1 1 d . . . . .
H35 H 0.848677 0.936278 0.305333 0.037 Uiso 1 1 calc R U . . .
C36 C 0.7961(2) 0.93161(5) 0.5062(3) 0.0320(4) Uani 1 1 d . . . . .
H36 H 0.699359 0.927379 0.417839 0.038 Uiso 1 1 calc R U . . .
C37 C 0.8483(2) 0.93250(5) 0.7024(3) 0.0325(4) Uani 1 1 d . . . . .
C38 C 0.9897(3) 0.93848(5) 0.8307(3) 0.0369(5) Uani 1 1 d . . . . .
H38 H 1.026297 0.938746 0.964913 0.044 Uiso 1 1 calc R U . . .
C39 C 1.0778(2) 0.94407(5) 0.7629(3) 0.0367(5) Uani 1 1 d . . . . .
H39 H 1.174058 0.948636 0.851656 0.044 Uiso 1 1 calc R U . . .
C40 C 0.6549(2) 0.90742(5) 0.7151(3) 0.0331(4) Uani 1 1 d . . . . .
C41 C 0.6387(3) 0.88229(5) 0.6169(4) 0.0401(5) Uani 1 1 d . . . . .
H41 H 0.699469 0.877649 0.572478 0.048 Uiso 1 1 calc R U . . .
C42 C 0.5308(3) 0.86428(6) 0.5862(4) 0.0448(5) Uani 1 1 d . . . . .
H42 H 0.517447 0.846978 0.519474 0.054 Uiso 1 1 calc R U . . .
C43 C 0.4407(3) 0.87094(6) 0.6511(4) 0.0478(6) Uani 1 1 d . . . . .
H43 H 0.366973 0.858240 0.626784 0.057 Uiso 1 1 calc R U . . .
C44 C 0.4579(3) 0.89566(6) 0.7496(4) 0.0431(5) Uani 1 1 d . . . . .
H44 H 0.396801 0.900093 0.793636 0.052 Uiso 1 1 calc R U . . .
C45 C 0.5666(2) 0.91422(6) 0.7842(3) 0.0363(5) Uani 1 1 d . . . . .
C46 C 0.6163(2) 0.94062(5) 0.8863(3) 0.0368(5) Uani 1 1 d . . . . .
C47 C 0.5702(3) 0.95804(7) 0.9799(4) 0.0472(6) Uani 1 1 d . . . . .
H47 H 0.490048 0.952870 0.985020 0.057 Uiso 1 1 calc R U . . .
C48 C 0.6421(3) 0.98289(7) 1.0649(4) 0.0512(7) Uani 1 1 d . . . . .
H48 H 0.611098 0.994925 1.128184 0.061 Uiso 1 1 calc R U . . .
C49 C 0.7602(3) 0.99027(6) 1.0578(4) 0.0514(7) Uani 1 1 d . . . . .
H49 H 0.809118 1.007282 1.118546 0.062 Uiso 1 1 calc R U . . .
C50 C 0.8086(3) 0.97373(5) 0.9656(4) 0.0434(5) Uani 1 1 d . . . . .
H50 H 0.889110 0.979075 0.961833 0.052 Uiso 1 1 calc R U . . .
C51 C 0.7348(3) 0.94891(5) 0.8784(3) 0.0366(5) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C33 1.397(3) . ?
N1 C22 1.401(3) . ?
N1 C1 1.423(3) . ?
N2 C8 1.334(3) . ?
N2 C7 1.347(3) . ?
N3 C8 1.338(4) . ?
N3 C15 1.342(3) . ?
N4 C7 1.333(3) . ?
N4 C15 1.339(3) . ?
N5 C40 1.394(3) . ?
N5 C51 1.401(3) . ?
N5 C37 1.425(3) . ?
C1 C6 1.389(3) . ?
C1 C2 1.389(3) . ?
C2 C3 1.385(3) . ?
C3 C4 1.395(3) . ?
C4 C5 1.401(3) . ?
C4 C7 1.476(3) . ?
C5 C6 1.386(3) . ?
C8 C9 1.484(3) . ?
C9 C10 1.395(4) . ?
C9 C14 1.395(4) . ?
C10 C11 1.392(4) . ?
C11 C12 1.393(5) . ?
C12 C13 1.382(5) . ?
C13 C14 1.394(5) . ?
C15 C16 1.479(4) . ?
C16 C17 1.390(4) . ?
C16 C21 1.395(4) . ?
C17 C18 1.384(4) . ?
C18 C19 1.378(5) . ?
C19 C20 1.387(5) . ?
C20 C21 1.385(4) . ?
C22 C23 1.393(4) . ?
C22 C27 1.399(4) . ?
C23 C24 1.380(4) . ?
C24 C25 1.394(6) . ?
C25 C26 1.379(6) . ?
C26 C27 1.410(4) . ?
C27 C28 1.434(4) . ?
C28 C29 1.395(4) . ?
C28 C33 1.424(3) . ?
C29 C30 1.367(5) . ?
C30 C31 1.405(4) . ?
C31 C32 1.394(3) . ?
C32 C33 1.404(3) . ?
C32 C34 1.490(3) . ?
C34 C39 1.395(3) . ?
C34 C35 1.396(3) . ?
C35 C36 1.390(3) . ?
C36 C37 1.393(3) . ?
C37 C38 1.385(3) . ?
C38 C39 1.389(3) . ?
C40 C41 1.391(3) . ?
C40 C45 1.411(3) . ?
C41 C42 1.385(4) . ?
C42 C43 1.401(4) . ?
C43 C44 1.373(4) . ?
C44 C45 1.398(4) . ?
C45 C46 1.438(4) . ?
C46 C47 1.396(3) . ?
C46 C51 1.414(3) . ?
C47 C48 1.383(5) . ?
C48 C49 1.395(5) . ?
C49 C50 1.381(4) . ?
C50 C51 1.392(4) . ?

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
C33 N1 C22 109.0(2) . . ?
C33 N1 C1 129.87(19) . . ?
C22 N1 C1 120.7(2) . . ?
C8 N2 C7 114.9(2) . . ?
C8 N3 C15 115.2(2) . . ?
C7 N4 C15 115.4(2) . . ?
C40 N5 C51 108.63(19) . . ?
C40 N5 C37 126.06(19) . . ?
C51 N5 C37 124.1(2) . . ?
C6 C1 C2 120.5(2) . . ?
C6 C1 N1 120.82(19) . . ?
C2 C1 N1 118.6(2) . . ?
C3 C2 C1 120.1(2) . . ?
C2 C3 C4 120.1(2) . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 C7 120.6(2) . . ?
C5 C4 C7 120.1(2) . . ?
C6 C5 C4 120.7(2) . . ?
C5 C6 C1 119.3(2) . . ?
N4 C7 N2 124.8(2) . . ?
N4 C7 C4 117.8(2) . . ?
N2 C7 C4 117.3(2) . . ?
N2 C8 N3 125.1(2) . . ?
N2 C8 C9 116.9(2) . . ?
N3 C8 C9 117.9(2) . . ?
C10 C9 C14 119.8(2) . . ?
C10 C9 C8 119.7(2) . . ?
C14 C9 C8 120.4(3) . . ?
C11 C10 C9 120.2(3) . . ?
C10 C11 C12 119.6(3) . . ?
C13 C12 C11 120.4(3) . . ?
C12 C13 C14 120.2(3) . . ?
C13 C14 C9 119.7(3) . . ?
N4 C15 N3 124.5(2) . . ?
N4 C15 C16 117.5(2) . . ?
N3 C15 C16 118.0(2) . . ?
C17 C16 C21 119.1(3) . . ?
C17 C16 C15 120.5(2) . . ?
C21 C16 C15 120.4(2) . . ?
C18 C17 C16 120.3(3) . . ?
C19 C18 C17 120.5(3) . . ?
C18 C19 C20 119.7(3) . . ?
C21 C20 C19 120.2(3) . . ?
C20 C21 C16 120.2(3) . . ?
C23 C22 C27 123.0(2) . . ?
C23 C22 N1 128.2(3) . . ?
C27 C22 N1 108.7(2) . . ?
C24 C23 C22 117.6(3) . . ?
C23 C24 C25 120.8(4) . . ?
C26 C25 C24 121.5(3) . . ?
C25 C26 C27 119.1(3) . . ?
C22 C27 C26 118.1(3) . . ?
C22 C27 C28 107.3(2) . . ?
C26 C27 C28 134.6(3) . . ?
C29 C28 C33 119.6(3) . . ?
C29 C28 C27 133.0(2) . . ?
C33 C28 C27 107.4(2) . . ?
C30 C29 C28 119.4(2) . . ?
C29 C30 C31 120.7(3) . . ?
C32 C31 C30 122.5(3) . . ?
C31 C32 C33 116.2(2) . . ?
C31 C32 C34 118.5(2) . . ?
C33 C32 C34 125.2(2) . . ?
N1 C33 C32 130.80(19) . . ?
N1 C33 C28 107.5(2) . . ?
C32 C33 C28 121.7(2) . . ?
C39 C34 C35 118.2(2) . . ?
C39 C34 C32 118.6(2) . . ?
C35 C34 C32 123.2(2) . . ?
C36 C35 C34 120.8(2) . . ?
C35 C36 C37 120.1(2) . . ?
C38 C37 C36 119.7(2) . . ?
C38 C37 N5 119.5(2) . . ?
C36 C37 N5 120.7(2) . . ?
C37 C38 C39 119.9(2) . . ?
C38 C39 C34 121.3(2) . . ?
C41 C40 N5 129.6(2) . . ?
C41 C40 C45 121.5(2) . . ?
N5 C40 C45 108.7(2) . . ?
C42 C41 C40 117.5(2) . . ?
C41 C42 C43 121.7(3) . . ?
C44 C43 C42 120.6(2) . . ?
C43 C44 C45 119.2(2) . . ?
C44 C45 C40 119.5(2) . . ?
C44 C45 C46 133.3(2) . . ?
C40 C45 C46 107.2(2) . . ?
C47 C46 C51 119.3(3) . . ?
C47 C46 C45 133.6(3) . . ?
C51 C46 C45 107.1(2) . . ?
C48 C47 C46 119.5(3) . . ?
C47 C48 C49 120.0(2) . . ?
C50 C49 C48 122.4(3) . . ?
C49 C50 C51 117.4(3) . . ?
C50 C51 N5 130.1(2) . . ?
C50 C51 C46 121.5(2) . . ?
N5 C51 C46 108.4(2) . . ?

_refine_diff_density_max         0.362
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_ic17603
_database_code_depnum_ccdc_archive 'CCDC 1499013'
loop_
_audit_author_name
_audit_author_address
'Ken-Tsung Wong'
;National Taiwan University
Taiwan
;
_audit_update_record             
;
2020-11-12 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H31 N5'
_chemical_formula_weight         641.75

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9783(5)
_cell_length_b                   11.3335(5)
_cell_length_c                   14.5816(7)
_cell_angle_alpha                72.0231(16)
_cell_angle_beta                 74.3813(17)
_cell_angle_gamma                81.0156(18)
_cell_volume                     1656.69(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9946
_cell_measurement_theta_min      3.28
_cell_measurement_theta_max      70.27

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.595
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5435
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11146
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.278
_diffrn_reflns_theta_max         69.995
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6256
_reflns_number_gt                5551
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0422P)²+0.4418P] 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-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0073(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6256
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0969
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 -0.13253(9) 0.15781(9) 0.23483(7) 0.0295(2) Uani 1 1 d . . . . .
N2 N 0.07153(9) 0.16088(9) 0.13374(7) 0.0280(2) Uani 1 1 d . . . . .
N3 N 0.15978(10) -0.01102(9) 0.07049(7) 0.0311(2) Uani 1 1 d . . . . .
N4 N -0.05253(9) -0.00838(9) 0.16746(7) 0.0302(2) Uani 1 1 d . . . . .
N5 N 0.35768(10) -0.18221(10) 0.36118(8) 0.0346(2) Uani 1 1 d . . . . .
C1 C -0.25298(11) 0.19360(11) 0.21217(9) 0.0308(3) Uani 1 1 d . . . . .
C2 C -0.31504(12) 0.14112(13) 0.16499(10) 0.0368(3) Uani 1 1 d . . . . .
H2 H -0.2795 0.0685 0.1450 0.044 Uiso 1 1 calc R U . . .
C3 C -0.43118(13) 0.19914(14) 0.14824(10) 0.0428(3) Uani 1 1 d . . . . .
H3 H -0.4756 0.1660 0.1154 0.051 Uiso 1 1 calc R U . . .
C4 C -0.48417(13) 0.30482(14) 0.17846(10) 0.0447(3) Uani 1 1 d . . . . .
H4 H -0.5639 0.3424 0.1659 0.054 Uiso 1 1 calc R U . . .
C5 C -0.42269(12) 0.35574(13) 0.22634(10) 0.0405(3) Uani 1 1 d . . . . .
H5 H -0.4596 0.4276 0.2472 0.049 Uiso 1 1 calc R U . . .
C6 C -0.30530(11) 0.29983(11) 0.24362(9) 0.0328(3) Uani 1 1 d . . . . .
C7 C -0.21681(11) 0.32882(11) 0.28999(9) 0.0325(3) Uani 1 1 d . . . . .
C8 C -0.22137(13) 0.41838(12) 0.33866(10) 0.0406(3) Uani 1 1 d . . . . .
H8 H -0.2920 0.4782 0.3441 0.049 Uiso 1 1 calc R U . . .
C9 C -0.12074(14) 0.41798(13) 0.37879(11) 0.0438(3) Uani 1 1 d . . . . .
H9 H -0.1204 0.4805 0.4096 0.053 Uiso 1 1 calc R U . . .
C10 C -0.01962(13) 0.32698(12) 0.37472(10) 0.0379(3) Uani 1 1 d . . . . .
H10 H 0.0477 0.3288 0.4036 0.045 Uiso 1 1 calc R U . . .
C11 C -0.01373(11) 0.23322(11) 0.32972(8) 0.0307(3) Uani 1 1 d . . . . .
C12 C -0.11268(11) 0.24054(11) 0.28387(8) 0.0291(2) Uani 1 1 d . . . . .
C13 C 0.08404(11) 0.12703(11) 0.33853(8) 0.0296(3) Uani 1 1 d . . . . .
C14 C 0.21363(12) 0.14175(11) 0.30842(9) 0.0319(3) Uani 1 1 d . . . . .
H14 H 0.2418 0.2233 0.2825 0.038 Uiso 1 1 calc R U . . .
C15 C 0.30233(12) 0.04024(12) 0.31541(9) 0.0332(3) Uani 1 1 d . . . . .
H15 H 0.3902 0.0529 0.2930 0.040 Uiso 1 1 calc R U . . .
C16 C 0.26420(12) -0.08034(11) 0.35489(9) 0.0307(3) Uani 1 1 d . . . . .
C17 C 0.13448(12) -0.09595(12) 0.38835(9) 0.0343(3) Uani 1 1 d . . . . .
H17 H 0.1064 -0.1773 0.4178 0.041 Uiso 1 1 calc R U . . .
C18 C 0.04668(12) 0.00564(11) 0.37907(9) 0.0333(3) Uani 1 1 d . . . . .
H18 H -0.0412 -0.0071 0.4007 0.040 Uiso 1 1 calc R U . . .
C19 C 0.46417(12) -0.17261(11) 0.39756(9) 0.0327(3) Uani 1 1 d . . . . .
C20 C 0.44410(13) -0.15838(11) 0.49164(10) 0.0351(3) Uani 1 1 d . . . . .
H20 H 0.3605 -0.1566 0.5323 0.042 Uiso 1 1 calc R U . . .
C21 C 0.54603(14) -0.14667(12) 0.52655(10) 0.0415(3) Uani 1 1 d . . . . .
H21 H 0.5320 -0.1380 0.5914 0.050 Uiso 1 1 calc R U . . .
C22 C 0.66672(15) -0.14759(13) 0.46808(11) 0.0479(4) Uani 1 1 d . . . . .
H22 H 0.7361 -0.1380 0.4918 0.057 Uiso 1 1 calc R U . . .
C23 C 0.68698(15) -0.16249(19) 0.37479(13) 0.0622(5) Uani 1 1 d . . . . .
H23 H 0.7707 -0.1636 0.3343 0.075 Uiso 1 1 calc R U . . .
C24 C 0.58566(15) -0.17591(17) 0.33950(11) 0.0537(4) Uani 1 1 d . . . . .
H24 H 0.6003 -0.1873 0.2754 0.064 Uiso 1 1 calc R U . . .
C25 C 0.33240(11) -0.30030(11) 0.36073(9) 0.0307(3) Uani 1 1 d . . . . .
C26 C 0.25136(12) -0.31190(13) 0.30530(10) 0.0367(3) Uani 1 1 d . . . . .
H26 H 0.2143 -0.2394 0.2657 0.044 Uiso 1 1 calc R U . . .
C27 C 0.22476(13) -0.42838(14) 0.30766(11) 0.0421(3) Uani 1 1 d . . . . .
H27 H 0.1678 -0.4352 0.2711 0.051 Uiso 1 1 calc R U . . .
C28 C 0.28039(13) -0.53474(13) 0.36276(12) 0.0444(3) Uani 1 1 d . . . . .
H28 H 0.2618 -0.6146 0.3644 0.053 Uiso 1 1 calc R U . . .
C29 C 0.36327(13) -0.52371(13) 0.41540(12) 0.0438(3) Uani 1 1 d . . . . .
H29 H 0.4029 -0.5965 0.4526 0.053 Uiso 1 1 calc R U . . .
C30 C 0.38925(12) -0.40802(12) 0.41464(10) 0.0364(3) Uani 1 1 d . . . . .
H30 H 0.4465 -0.4020 0.4513 0.044 Uiso 1 1 calc R U . . .
C31 C -0.03278(11) 0.10019(10) 0.17592(8) 0.0269(2) Uani 1 1 d . . . . .
C32 C 0.16486(11) 0.10178(11) 0.08025(8) 0.0276(2) Uani 1 1 d . . . . .
C33 C 0.04890(11) -0.06130(11) 0.11467(8) 0.0286(2) Uani 1 1 d . . . . .
C34 C 0.27985(11) 0.16863(11) 0.02436(8) 0.0296(2) Uani 1 1 d . . . . .
C35 C 0.28647(12) 0.28917(12) 0.02739(10) 0.0353(3) Uani 1 1 d . . . . .
H35 H 0.2203 0.3258 0.0697 0.042 Uiso 1 1 calc R U . . .
C36 C 0.38909(13) 0.35551(13) -0.03102(11) 0.0431(3) Uani 1 1 d . . . . .
H36 H 0.3928 0.4379 -0.0291 0.052 Uiso 1 1 calc R U . . .
C37 C 0.48640(13) 0.30252(14) -0.09234(10) 0.0448(3) Uani 1 1 d . . . . .
H37 H 0.5562 0.3488 -0.1329 0.054 Uiso 1 1 calc R U . . .
C38 C 0.48183(13) 0.18231(14) -0.09452(10) 0.0426(3) Uani 1 1 d . . . . .
H38 H 0.5493 0.1454 -0.1357 0.051 Uiso 1 1 calc R U . . .
C39 C 0.37898(12) 0.11558(12) -0.03671(9) 0.0357(3) Uani 1 1 d . . . . .
H39 H 0.3760 0.0331 -0.0387 0.043 Uiso 1 1 calc R U . . .
C40 C 0.03755(12) -0.18627(11) 0.10626(8) 0.0320(3) Uani 1 1 d . . . . .
C41 C -0.07923(14) -0.23669(12) 0.13849(10) 0.0398(3) Uani 1 1 d . . . . .
H41 H -0.1530 -0.1903 0.1648 0.048 Uiso 1 1 calc R U . . .
C42 C -0.08840(17) -0.35463(13) 0.13237(11) 0.0491(4) Uani 1 1 d . . . . .
H42 H -0.1684 -0.3888 0.1547 0.059 Uiso 1 1 calc R U . . .
C43 C 0.01756(18) -0.42209(14) 0.09424(12) 0.0542(4) Uani 1 1 d . . . . .
H43 H 0.0110 -0.5033 0.0911 0.065 Uiso 1 1 calc R U . . .
C44 C 0.13353(18) -0.37196(14) 0.06053(13) 0.0568(4) Uani 1 1 d . . . . .
H44 H 0.2065 -0.4181 0.0329 0.068 Uiso 1 1 calc R U . . .
C45 C 0.14429(15) -0.25417(13) 0.06675(10) 0.0430(3) Uani 1 1 d . . . . .
H45 H 0.2245 -0.2203 0.0440 0.052 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 1.4070(14) . ?
N1 C12 1.4141(15) . ?
N1 C1 1.4167(15) . ?
N2 C31 1.3298(15) . ?
N2 C32 1.3359(15) . ?
N3 C33 1.3377(16) . ?
N3 C32 1.3403(15) . ?
N4 C31 1.3296(15) . ?
N4 C33 1.3443(15) . ?
N5 C25 1.4108(15) . ?
N5 C16 1.4177(16) . ?
N5 C19 1.4386(15) . ?
C1 C2 1.3866(18) . ?
C1 C6 1.4046(17) . ?
C2 C3 1.3872(19) . ?
C3 C4 1.392(2) . ?
C4 C5 1.378(2) . ?
C5 C6 1.3954(18) . ?
C6 C7 1.4490(18) . ?
C7 C8 1.3950(18) . ?
C7 C12 1.3996(17) . ?
C8 C9 1.381(2) . ?
C9 C10 1.394(2) . ?
C10 C11 1.3965(17) . ?
C11 C12 1.4009(17) . ?
C11 C13 1.4807(17) . ?
C13 C14 1.3919(17) . ?
C13 C18 1.3979(17) . ?
C14 C15 1.3832(18) . ?
C15 C16 1.3919(17) . ?
C16 C17 1.3960(17) . ?
C17 C18 1.3786(18) . ?
C19 C24 1.376(2) . ?
C19 C20 1.3854(18) . ?
C20 C21 1.3870(18) . ?
C21 C22 1.370(2) . ?
C22 C23 1.377(2) . ?
C23 C24 1.391(2) . ?
C25 C30 1.3899(18) . ?
C25 C26 1.3970(17) . ?
C26 C27 1.3842(18) . ?
C27 C28 1.381(2) . ?
C28 C29 1.380(2) . ?
C29 C30 1.3809(18) . ?
C32 C34 1.4817(16) . ?
C33 C40 1.4856(16) . ?
C34 C39 1.3939(17) . ?
C34 C35 1.3942(17) . ?
C35 C36 1.3829(18) . ?
C36 C37 1.385(2) . ?
C37 C38 1.382(2) . ?
C38 C39 1.3850(19) . ?
C40 C45 1.3877(19) . ?
C40 C41 1.3892(19) . ?
C41 C42 1.3875(19) . ?
C42 C43 1.372(2) . ?
C43 C44 1.379(3) . ?
C44 C45 1.391(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
C31 N1 C12 122.94(10) . . ?
C31 N1 C1 122.04(9) . . ?
C12 N1 C1 107.55(9) . . ?
C31 N2 C32 114.41(10) . . ?
C33 N3 C32 115.10(10) . . ?
C31 N4 C33 113.79(10) . . ?
C25 N5 C16 121.70(10) . . ?
C25 N5 C19 118.99(10) . . ?
C16 N5 C19 116.78(10) . . ?
C2 C1 C6 122.01(12) . . ?
C2 C1 N1 129.39(11) . . ?
C6 C1 N1 108.57(10) . . ?
C1 C2 C3 117.23(13) . . ?
C2 C3 C4 121.52(13) . . ?
C5 C4 C3 120.97(13) . . ?
C4 C5 C6 118.77(13) . . ?
C5 C6 C1 119.47(12) . . ?
C5 C6 C7 132.96(12) . . ?
C1 C6 C7 107.56(11) . . ?
C8 C7 C12 119.95(12) . . ?
C8 C7 C6 132.92(12) . . ?
C12 C7 C6 107.07(10) . . ?
C9 C8 C7 118.39(12) . . ?
C8 C9 C10 120.89(12) . . ?
C9 C10 C11 122.39(13) . . ?
C10 C11 C12 115.57(11) . . ?
C10 C11 C13 121.74(11) . . ?
C12 C11 C13 122.44(10) . . ?
C7 C12 C11 122.59(11) . . ?
C7 C12 N1 109.21(11) . . ?
C11 C12 N1 127.90(11) . . ?
C14 C13 C18 117.46(11) . . ?
C14 C13 C11 123.00(11) . . ?
C18 C13 C11 119.54(11) . . ?
C15 C14 C13 121.41(11) . . ?
C14 C15 C16 120.69(11) . . ?
C15 C16 C17 118.30(11) . . ?
C15 C16 N5 119.19(11) . . ?
C17 C16 N5 122.50(11) . . ?
C18 C17 C16 120.60(11) . . ?
C17 C18 C13 121.48(11) . . ?
C24 C19 C20 119.61(12) . . ?
C24 C19 N5 120.73(12) . . ?
C20 C19 N5 119.66(12) . . ?
C19 C20 C21 120.02(13) . . ?
C22 C21 C20 120.39(13) . . ?
C21 C22 C23 119.68(13) . . ?
C22 C23 C24 120.42(15) . . ?
C19 C24 C23 119.86(14) . . ?
C30 C25 C26 118.44(11) . . ?
C30 C25 N5 120.53(11) . . ?
C26 C25 N5 121.03(11) . . ?
C27 C26 C25 120.39(12) . . ?
C28 C27 C26 120.55(12) . . ?
C29 C28 C27 119.24(12) . . ?
C28 C29 C30 120.72(13) . . ?
C29 C30 C25 120.61(12) . . ?
N4 C31 N2 126.71(10) . . ?
N4 C31 N1 116.97(10) . . ?
N2 C31 N1 116.32(10) . . ?
N2 C32 N3 124.76(11) . . ?
N2 C32 C34 117.28(10) . . ?
N3 C32 C34 117.90(10) . . ?
N3 C33 N4 125.06(11) . . ?
N3 C33 C40 117.53(10) . . ?
N4 C33 C40 117.39(10) . . ?
C39 C34 C35 119.08(11) . . ?
C39 C34 C32 120.75(11) . . ?
C35 C34 C32 120.05(10) . . ?
C36 C35 C34 120.14(12) . . ?
C35 C36 C37 120.34(13) . . ?
C38 C37 C36 119.95(12) . . ?
C37 C38 C39 120.04(12) . . ?
C38 C39 C34 120.44(12) . . ?
C45 C40 C41 119.41(12) . . ?
C45 C40 C33 120.04(12) . . ?
C41 C40 C33 120.54(11) . . ?
C42 C41 C40 120.13(14) . . ?
C43 C42 C41 120.32(15) . . ?
C42 C43 C44 119.96(13) . . ?
C43 C44 C45 120.35(15) . . ?
C40 C45 C44 119.82(14) . . ?

_refine_diff_density_max         0.222
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.035

####################################################################### 
# 
# 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_ic17710
_database_code_depnum_ccdc_archive 'CCDC 2043942'
loop_
_audit_author_name
_audit_author_address
'Ken-Tsung Wong'
;National Taiwan University
Taiwan
;
_audit_update_record             
;
2020-11-12 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H29 N5'
_chemical_formula_weight         639.73

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'

_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                   9.2085(2)
_cell_length_b                   11.6926(2)
_cell_length_c                   15.4348(3)
_cell_angle_alpha                91.4859(7)
_cell_angle_beta                 97.3274(7)
_cell_angle_gamma                104.3337(7)
_cell_volume                     1594.14(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9934
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      70.25

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.618
_shelx_estimated_absorpt_T_min   0.886
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6366
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10684
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.892
_diffrn_reflns_theta_max         69.969
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6001
_reflns_number_gt                5299
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+0.4434P] 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-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0061(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6001
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0879
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 0.67141(11) 0.30072(9) 0.46989(6) 0.0252(2) Uani 1 1 d . . . . .
N2 N 0.58407(10) 0.27943(8) 0.31708(6) 0.0229(2) Uani 1 1 d . . . . .
N3 N 0.84685(11) 0.34895(9) 0.36849(6) 0.0266(2) Uani 1 1 d . . . . .
N4 N 0.41821(10) 0.21530(8) 0.41885(6) 0.0229(2) Uani 1 1 d . . . . .
N5 N 0.50197(11) 0.69094(9) 0.16486(6) 0.0265(2) Uani 1 1 d . . . . .
C1 C 0.56400(12) 0.26897(10) 0.40084(7) 0.0221(2) Uani 1 1 d . . . . .
C2 C 0.81242(13) 0.33337(10) 0.44948(8) 0.0245(2) Uani 1 1 d . . . . .
C3 C 0.72859(12) 0.32433(10) 0.30518(7) 0.0229(2) Uani 1 1 d . . . . .
C4 C 0.39474(13) 0.13793(10) 0.48923(7) 0.0237(2) Uani 1 1 d . . . . .
C5 C 0.48622(14) 0.13350(11) 0.56750(8) 0.0290(3) Uani 1 1 d . . . . .
H5 H 0.5825 0.1878 0.5820 0.035 Uiso 1 1 calc R U . . .
C6 C 0.43196(15) 0.04699(12) 0.62360(8) 0.0330(3) Uani 1 1 d . . . . .
H6 H 0.4929 0.0420 0.6772 0.040 Uiso 1 1 calc R U . . .
C7 C 0.29090(15) -0.03252(12) 0.60356(9) 0.0333(3) Uani 1 1 d . . . . .
H7 H 0.2558 -0.0894 0.6440 0.040 Uiso 1 1 calc R U . . .
C8 C 0.20165(14) -0.02926(11) 0.52522(8) 0.0303(3) Uani 1 1 d . . . . .
H8 H 0.1058 -0.0842 0.5108 0.036 Uiso 1 1 calc R U . . .
C9 C 0.25445(13) 0.05593(10) 0.46766(8) 0.0250(2) Uani 1 1 d . . . . .
C10 C 0.18744(13) 0.08158(10) 0.38312(8) 0.0251(2) Uani 1 1 d . . . . .
C11 C 0.05006(13) 0.02618(11) 0.33325(8) 0.0299(3) Uani 1 1 d . . . . .
H11 H -0.0142 -0.0426 0.3521 0.036 Uiso 1 1 calc R U . . .
C12 C 0.00928(14) 0.07348(12) 0.25568(9) 0.0326(3) Uani 1 1 d . . . . .
H12 H -0.0821 0.0354 0.2193 0.039 Uiso 1 1 calc R U . . .
C13 C 0.10161(14) 0.17666(11) 0.23072(8) 0.0301(3) Uani 1 1 d . . . . .
H13 H 0.0695 0.2087 0.1779 0.036 Uiso 1 1 calc R U . . .
C14 C 0.24014(13) 0.23583(10) 0.27985(7) 0.0246(2) Uani 1 1 d . . . . .
C15 C 0.28561(12) 0.18174(10) 0.35530(7) 0.0229(2) Uani 1 1 d . . . . .
C16 C 0.31613(12) 0.35349(10) 0.25171(7) 0.0242(2) Uani 1 1 d . . . . .
C17 C 0.32856(13) 0.36959(11) 0.16345(8) 0.0270(3) Uani 1 1 d . . . . .
H17 H 0.2943 0.3035 0.1223 0.032 Uiso 1 1 calc R U . . .
C18 C 0.38994(13) 0.48001(11) 0.13475(7) 0.0277(3) Uani 1 1 d . . . . .
H18 H 0.3982 0.4893 0.0745 0.033 Uiso 1 1 calc R U . . .
C19 C 0.43925(13) 0.57680(10) 0.19423(8) 0.0245(2) Uani 1 1 d . . . . .
C20 C 0.42557(13) 0.56333(11) 0.28236(8) 0.0262(2) Uani 1 1 d . . . . .
H20 H 0.4578 0.6301 0.3230 0.031 Uiso 1 1 calc R U . . .
C21 C 0.36487(13) 0.45232(11) 0.31077(8) 0.0263(3) Uani 1 1 d . . . . .
H21 H 0.3563 0.4434 0.3711 0.032 Uiso 1 1 calc R U . . .
C22 C 0.43502(14) 0.78500(11) 0.16516(7) 0.0268(3) Uani 1 1 d . . . . .
C23 C 0.29858(15) 0.78984(12) 0.19296(8) 0.0336(3) Uani 1 1 d . . . . .
H23 H 0.2378 0.7239 0.2173 0.040 Uiso 1 1 calc R U . . .
C24 C 0.25493(18) 0.89421(14) 0.18386(9) 0.0443(4) Uani 1 1 d . . . . .
H24 H 0.1626 0.9004 0.2024 0.053 Uiso 1 1 calc R U . . .
C25 C 0.3440(2) 0.99071(14) 0.14787(10) 0.0508(4) Uani 1 1 d . . . . .
H25 H 0.3119 1.0618 0.1432 0.061 Uiso 1 1 calc R U . . .
C26 C 0.4776(2) 0.98485(13) 0.11892(9) 0.0450(4) Uani 1 1 d . . . . .
H26 H 0.5366 1.0507 0.0937 0.054 Uiso 1 1 calc R U . . .
C27 C 0.52476(15) 0.88068(11) 0.12719(8) 0.0299(3) Uani 1 1 d . . . . .
C28 C 0.65117(14) 0.84184(11) 0.10179(7) 0.0288(3) Uani 1 1 d . . . . .
C29 C 0.77588(16) 0.89451(13) 0.06067(9) 0.0387(3) Uani 1 1 d . . . . .
H29 H 0.7902 0.9736 0.0437 0.046 Uiso 1 1 calc R U . . .
C30 C 0.87766(16) 0.83020(15) 0.04515(9) 0.0447(4) Uani 1 1 d . . . . .
H30 H 0.9628 0.8654 0.0174 0.054 Uiso 1 1 calc R U . . .
C31 C 0.85712(15) 0.71385(14) 0.06977(9) 0.0410(3) Uani 1 1 d . . . . .
H31 H 0.9293 0.6716 0.0587 0.049 Uiso 1 1 calc R U . . .
C32 C 0.73480(14) 0.65839(12) 0.10980(8) 0.0329(3) Uani 1 1 d . . . . .
H32 H 0.7210 0.5790 0.1260 0.039 Uiso 1 1 calc R U . . .
C33 C 0.63270(13) 0.72392(11) 0.12540(7) 0.0260(2) Uani 1 1 d . . . . .
C34 C 0.94003(13) 0.34446(10) 0.52084(8) 0.0264(3) Uani 1 1 d . . . . .
C35 C 0.91553(14) 0.33483(13) 0.60779(8) 0.0355(3) Uani 1 1 d . . . . .
H35 H 0.8175 0.3300 0.6229 0.043 Uiso 1 1 calc R U . . .
C36 C 1.03323(16) 0.33223(15) 0.67207(9) 0.0427(3) Uani 1 1 d . . . . .
H36 H 1.0156 0.3247 0.7312 0.051 Uiso 1 1 calc R U . . .
C37 C 1.17642(16) 0.34058(15) 0.65090(9) 0.0446(4) Uani 1 1 d . . . . .
H37 H 1.2569 0.3380 0.6953 0.054 Uiso 1 1 calc R U . . .
C38 C 1.20262(15) 0.35271(15) 0.56496(9) 0.0434(3) Uani 1 1 d . . . . .
H38 H 1.3015 0.3596 0.5505 0.052 Uiso 1 1 calc R U . . .
C39 C 1.08523(14) 0.35485(12) 0.50007(8) 0.0340(3) Uani 1 1 d . . . . .
H39 H 1.1037 0.3634 0.4411 0.041 Uiso 1 1 calc R U . . .
C40 C 0.76149(13) 0.34119(10) 0.21418(7) 0.0240(2) Uani 1 1 d . . . . .
C41 C 0.64889(14) 0.29814(11) 0.14420(8) 0.0290(3) Uani 1 1 d . . . . .
H41 H 0.5500 0.2588 0.1548 0.035 Uiso 1 1 calc R U . . .
C42 C 0.67957(16) 0.31209(13) 0.05913(8) 0.0365(3) Uani 1 1 d . . . . .
H42 H 0.6016 0.2829 0.0115 0.044 Uiso 1 1 calc R U . . .
C43 C 0.82369(16) 0.36850(13) 0.04336(8) 0.0378(3) Uani 1 1 d . . . . .
H43 H 0.8449 0.3776 -0.0151 0.045 Uiso 1 1 calc R U . . .
C44 C 0.93663(15) 0.41160(13) 0.11250(9) 0.0373(3) Uani 1 1 d . . . . .
H44 H 1.0354 0.4507 0.1015 0.045 Uiso 1 1 calc R U . . .
C45 C 0.90677(14) 0.39825(12) 0.19800(8) 0.0313(3) Uani 1 1 d . . . . .
H45 H 0.9849 0.4278 0.2454 0.038 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 1.3343(15) . ?
N1 C2 1.3402(15) . ?
N2 C1 1.3336(15) . ?
N2 C3 1.3423(14) . ?
N3 C2 1.3344(15) . ?
N3 C3 1.3351(15) . ?
N4 C1 1.4002(14) . ?
N4 C15 1.4299(15) . ?
N4 C4 1.4349(14) . ?
N5 C22 1.3878(16) . ?
N5 C33 1.3922(15) . ?
N5 C19 1.4271(15) . ?
C2 C34 1.4825(16) . ?
C3 C40 1.4821(15) . ?
C4 C5 1.3918(17) . ?
C4 C9 1.3999(16) . ?
C5 C6 1.3885(17) . ?
C6 C7 1.3900(19) . ?
C7 C8 1.3797(19) . ?
C8 C9 1.3906(16) . ?
C9 C10 1.4422(17) . ?
C10 C11 1.3902(17) . ?
C10 C15 1.4050(16) . ?
C11 C12 1.3794(18) . ?
C12 C13 1.3879(18) . ?
C13 C14 1.4036(17) . ?
C14 C15 1.4057(16) . ?
C14 C16 1.4842(16) . ?
C16 C17 1.3953(16) . ?
C16 C21 1.3971(17) . ?
C17 C18 1.3838(17) . ?
C18 C19 1.3839(17) . ?
C19 C20 1.3914(16) . ?
C20 C21 1.3865(17) . ?
C22 C23 1.3918(18) . ?
C22 C27 1.4063(17) . ?
C23 C24 1.381(2) . ?
C24 C25 1.394(2) . ?
C25 C26 1.378(2) . ?
C26 C27 1.3944(19) . ?
C27 C28 1.4436(18) . ?
C28 C29 1.3989(18) . ?
C28 C33 1.4102(17) . ?
C29 C30 1.378(2) . ?
C30 C31 1.396(2) . ?
C31 C32 1.3812(19) . ?
C32 C33 1.3907(18) . ?
C34 C39 1.3914(17) . ?
C34 C35 1.3920(17) . ?
C35 C36 1.3796(19) . ?
C36 C37 1.379(2) . ?
C37 C38 1.383(2) . ?
C38 C39 1.3824(18) . ?
C40 C41 1.3867(17) . ?
C40 C45 1.3962(16) . ?
C41 C42 1.3831(17) . ?
C42 C43 1.383(2) . ?
C43 C44 1.380(2) . ?
C44 C45 1.3869(18) . ?

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 C2 114.21(10) . . ?
C1 N2 C3 113.90(10) . . ?
C2 N3 C3 115.13(10) . . ?
C1 N4 C15 125.23(9) . . ?
C1 N4 C4 121.29(9) . . ?
C15 N4 C4 107.32(9) . . ?
C22 N5 C33 108.75(10) . . ?
C22 N5 C19 124.89(10) . . ?
C33 N5 C19 126.19(10) . . ?
N2 C1 N1 126.14(10) . . ?
N2 C1 N4 117.59(10) . . ?
N1 C1 N4 116.22(10) . . ?
N3 C2 N1 124.78(11) . . ?
N3 C2 C34 117.12(10) . . ?
N1 C2 C34 117.93(10) . . ?
N3 C3 N2 125.17(10) . . ?
N3 C3 C40 116.98(10) . . ?
N2 C3 C40 117.74(10) . . ?
C5 C4 C9 120.64(11) . . ?
C5 C4 N4 130.97(11) . . ?
C9 C4 N4 108.38(10) . . ?
C6 C5 C4 117.72(12) . . ?
C5 C6 C7 121.83(12) . . ?
C8 C7 C6 120.30(11) . . ?
C7 C8 C9 118.82(12) . . ?
C8 C9 C4 120.66(11) . . ?
C8 C9 C10 131.38(11) . . ?
C4 C9 C10 107.95(10) . . ?
C11 C10 C15 121.63(11) . . ?
C11 C10 C9 130.37(11) . . ?
C15 C10 C9 107.97(10) . . ?
C12 C11 C10 118.41(11) . . ?
C11 C12 C13 120.07(11) . . ?
C12 C13 C14 123.11(12) . . ?
C13 C14 C15 116.14(11) . . ?
C13 C14 C16 116.96(10) . . ?
C15 C14 C16 126.65(10) . . ?
C10 C15 C14 120.28(10) . . ?
C10 C15 N4 108.23(10) . . ?
C14 C15 N4 131.29(10) . . ?
C17 C16 C21 118.35(11) . . ?
C17 C16 C14 120.07(11) . . ?
C21 C16 C14 121.35(10) . . ?
C18 C17 C16 121.22(11) . . ?
C17 C18 C19 119.72(11) . . ?
C18 C19 C20 120.12(11) . . ?
C18 C19 N5 119.91(10) . . ?
C20 C19 N5 119.96(11) . . ?
C21 C20 C19 119.87(11) . . ?
C20 C21 C16 120.72(11) . . ?
N5 C22 C23 128.85(11) . . ?
N5 C22 C27 108.96(11) . . ?
C23 C22 C27 122.12(12) . . ?
C24 C23 C22 117.41(13) . . ?
C23 C24 C25 121.20(14) . . ?
C26 C25 C24 121.22(13) . . ?
C25 C26 C27 118.95(14) . . ?
C26 C27 C22 119.07(13) . . ?
C26 C27 C28 134.08(13) . . ?
C22 C27 C28 106.81(11) . . ?
C29 C28 C33 118.91(13) . . ?
C29 C28 C27 134.20(13) . . ?
C33 C28 C27 106.88(10) . . ?
C30 C29 C28 119.14(13) . . ?
C29 C30 C31 120.73(12) . . ?
C32 C31 C30 121.87(14) . . ?
C31 C32 C33 117.07(13) . . ?
C32 C33 N5 129.14(11) . . ?
C32 C33 C28 122.27(11) . . ?
N5 C33 C28 108.59(11) . . ?
C39 C34 C35 119.20(11) . . ?
C39 C34 C2 119.43(11) . . ?
C35 C34 C2 121.16(11) . . ?
C36 C35 C34 120.20(12) . . ?
C37 C36 C35 120.34(13) . . ?
C36 C37 C38 119.91(13) . . ?
C39 C38 C37 120.15(13) . . ?
C38 C39 C34 120.18(12) . . ?
C41 C40 C45 119.33(11) . . ?
C41 C40 C3 120.25(10) . . ?
C45 C40 C3 120.41(11) . . ?
C42 C41 C40 120.49(11) . . ?
C41 C42 C43 120.02(12) . . ?
C44 C43 C42 119.99(12) . . ?
C43 C44 C45 120.38(12) . . ?
C44 C45 C40 119.80(12) . . ?

_refine_diff_density_max         0.222
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.037

