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

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

data_Py2Cz
_audit_block_doi                 10.5517/ccdc.csd.cc23pc8g
_database_code_depnum_ccdc_archive 'CCDC 1956945'
loop_
_audit_author_name
_audit_author_address
'Chang Seop Hong'
;Korea University
South Korea
;
_audit_update_record             
;
2019-10-01 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H30 N4'
_chemical_formula_sum            'C46 H30 N4'
_chemical_formula_weight         638.74

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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.4268(3)
_cell_length_b                   19.5285(5)
_cell_length_c                   18.1917(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.0976(19)
_cell_angle_gamma                90
_cell_volume                     3348.32(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    61770
_cell_measurement_theta_min      4.736
_cell_measurement_theta_max      36.813

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7129
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60224
_diffrn_reflns_av_unetI/netI     0.1194
_diffrn_reflns_av_R_equivalents  0.1195
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.399
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8302
_reflns_number_gt                2855
_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 SMART APEXll'
_computing_cell_refinement       'Bruker SMART APEXll'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXTL
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_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)+(0.0764P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0082(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8302
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2113
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1894
_refine_ls_wR_factor_gt          0.1319
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_restrained_S_all      0.945
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5344(3) 0.38587(13) 0.52039(14) 0.0524(7) Uani 1 1 d . . . . .
C2 C 0.4285(3) 0.37109(14) 0.46940(16) 0.0657(8) Uani 1 1 d . . . . .
H2 H 0.344163 0.395783 0.469909 0.079 Uiso 1 1 calc R U . . .
C3 C 0.4457(3) 0.32045(16) 0.41790(17) 0.0782(9) Uani 1 1 d . . . . .
H3 H 0.373266 0.311655 0.383780 0.094 Uiso 1 1 calc R U . . .
C4 C 0.5679(4) 0.28280(16) 0.41610(18) 0.0811(10) Uani 1 1 d . . . . .
H4 H 0.578732 0.248688 0.380988 0.097 Uiso 1 1 calc R U . . .
C5 C 0.6740(3) 0.29584(16) 0.46650(18) 0.0791(9) Uani 1 1 d . . . . .
H5 H 0.757320 0.270336 0.466121 0.095 Uiso 1 1 calc R U . . .
C6 C 0.6570(3) 0.34689(15) 0.51778(16) 0.0683(8) Uani 1 1 d . . . . .
H6 H 0.729951 0.355458 0.551670 0.082 Uiso 1 1 calc R U . . .
C7 C 0.5172(3) 0.43961(13) 0.57611(14) 0.0497(7) Uani 1 1 d . . . . .
C8 C 0.6250(3) 0.45908(12) 0.62473(14) 0.0498(7) Uani 1 1 d . . . . .
H8 H 0.717009 0.443069 0.618836 0.060 Uiso 1 1 calc R U . . .
C9 C 0.5938(3) 0.50227(13) 0.68157(15) 0.0503(7) Uani 1 1 d . . . . .
N1 N 0.4656(2) 0.53223(10) 0.68586(12) 0.0551(6) Uani 1 1 d . . . . .
C10 C 0.3696(3) 0.51687(13) 0.63252(15) 0.0518(7) Uani 1 1 d . . . . .
N2 N 0.3889(2) 0.46948(11) 0.57984(12) 0.0530(6) Uani 1 1 d . . . . .
C11 C 0.2327(3) 0.55367(13) 0.63287(16) 0.0556(7) Uani 1 1 d . . . . .
C12 C 0.2060(3) 0.60365(15) 0.68469(17) 0.0725(9) Uani 1 1 d . . . . .
H12 H 0.274374 0.613298 0.720741 0.087 Uiso 1 1 calc R U . . .
C13 C 0.0802(4) 0.63933(18) 0.6839(2) 0.0937(11) Uani 1 1 d . . . . .
H13 H 0.064293 0.672777 0.719160 0.112 Uiso 1 1 calc R U . . .
C14 C -0.0212(3) 0.6258(2) 0.6316(2) 0.1073(13) Uani 1 1 d . . . . .
H14 H -0.106677 0.649594 0.631331 0.129 Uiso 1 1 calc R U . . .
C15 C 0.0037(3) 0.5772(2) 0.5796(2) 0.1197(15) Uani 1 1 d . . . . .
H15 H -0.064880 0.568234 0.543434 0.144 Uiso 1 1 calc R U . . .
C16 C 0.1295(3) 0.54116(17) 0.5801(2) 0.0909(11) Uani 1 1 d . . . . .
H16 H 0.144716 0.508039 0.544367 0.109 Uiso 1 1 calc R U . . .
C17 C 0.6957(2) 0.51996(13) 0.74231(15) 0.0527(7) Uani 1 1 d . . . . .
C18 C 0.7912(2) 0.47264(12) 0.77408(15) 0.0495(7) Uani 1 1 d . . . . .
C19 C 0.8835(3) 0.49291(13) 0.83034(14) 0.0534(7) Uani 1 1 d . . . . .
H19 H 0.946328 0.461283 0.850995 0.064 Uiso 1 1 calc R U . . .
C20 C 0.8832(3) 0.55940(14) 0.85597(15) 0.0547(7) Uani 1 1 d . . . . .
C21 C 0.7877(3) 0.60604(14) 0.82581(16) 0.0665(8) Uani 1 1 d . . . . .
H21 H 0.786389 0.650905 0.842910 0.080 Uiso 1 1 calc R U . . .
C22 C 0.6950(3) 0.58608(14) 0.77070(15) 0.0641(8) Uani 1 1 d . . . . .
H22 H 0.630083 0.617661 0.751851 0.077 Uiso 1 1 calc R U . . .
N3 N 0.7917(2) 0.40227(10) 0.75164(11) 0.0524(6) Uani 1 1 d . . . . .
C23 C 0.6732(3) 0.35952(13) 0.74974(15) 0.0533(7) Uani 1 1 d . . . . .
C24 C 0.5392(3) 0.37083(15) 0.77713(16) 0.0649(8) Uani 1 1 d . . . . .
H24 H 0.519946 0.409356 0.805288 0.078 Uiso 1 1 calc R U . . .
C25 C 0.4358(3) 0.3234(2) 0.76139(19) 0.0824(10) Uani 1 1 d . . . . .
H25 H 0.344353 0.330435 0.778150 0.099 Uiso 1 1 calc R U . . .
C26 C 0.4651(4) 0.2653(2) 0.7210(2) 0.0914(11) Uani 1 1 d . . . . .
H26 H 0.392607 0.234259 0.710576 0.110 Uiso 1 1 calc R U . . .
C27 C 0.5992(4) 0.25230(15) 0.69591(18) 0.0816(10) Uani 1 1 d . . . . .
H27 H 0.618609 0.212307 0.670256 0.098 Uiso 1 1 calc R U . . .
C28 C 0.7051(3) 0.30060(14) 0.70990(15) 0.0610(8) Uani 1 1 d . . . . .
C29 C 0.8498(3) 0.30716(13) 0.68614(15) 0.0601(8) Uani 1 1 d . . . . .
C30 C 0.9365(4) 0.26820(16) 0.64156(18) 0.0807(10) Uani 1 1 d . . . . .
H30 H 0.905962 0.225855 0.624010 0.097 Uiso 1 1 calc R U . . .
C31 C 1.0675(4) 0.2929(2) 0.6238(2) 0.0937(11) Uani 1 1 d . . . . .
H31 H 1.125886 0.266822 0.594097 0.112 Uiso 1 1 calc R U . . .
C32 C 1.1151(3) 0.35622(19) 0.6491(2) 0.0852(10) Uani 1 1 d . . . . .
H32 H 1.204375 0.371852 0.636162 0.102 Uiso 1 1 calc R U . . .
C33 C 1.0308(3) 0.39612(16) 0.69336(17) 0.0710(9) Uani 1 1 d . . . . .
H33 H 1.061800 0.438539 0.710464 0.085 Uiso 1 1 calc R U . . .
C34 C 0.8989(3) 0.37085(13) 0.71136(15) 0.0539(7) Uani 1 1 d . . . . .
N4 N 0.9765(2) 0.57947(11) 0.91444(13) 0.0575(6) Uani 1 1 d . . . . .
C35 C 1.1231(3) 0.57028(14) 0.91755(16) 0.0560(7) Uani 1 1 d . . . . .
C36 C 1.2107(3) 0.54039(15) 0.86712(18) 0.0733(9) Uani 1 1 d . . . . .
H36 H 1.174560 0.521185 0.823897 0.088 Uiso 1 1 calc R U . . .
C37 C 1.3540(3) 0.54003(18) 0.8831(2) 0.0942(11) Uani 1 1 d . . . . .
H37 H 1.415738 0.520565 0.849796 0.113 Uiso 1 1 calc R U . . .
C38 C 1.4083(4) 0.5679(2) 0.9475(3) 0.1025(12) Uani 1 1 d . . . . .
H38 H 1.505389 0.565790 0.957260 0.123 Uiso 1 1 calc R U . . .
C39 C 1.3215(3) 0.59856(17) 0.9974(2) 0.0836(10) Uani 1 1 d . . . . .
H39 H 1.359187 0.617691 1.040289 0.100 Uiso 1 1 calc R U . . .
C40 C 1.1764(3) 0.60064(13) 0.98273(16) 0.0590(8) Uani 1 1 d . . . . .
C41 C 1.0575(3) 0.62926(13) 1.02060(16) 0.0564(7) Uani 1 1 d . . . . .
C42 C 1.0421(4) 0.66492(15) 1.08655(17) 0.0702(9) Uani 1 1 d . . . . .
H42 H 1.121600 0.676089 1.115119 0.084 Uiso 1 1 calc R U . . .
C43 C 0.9108(4) 0.68323(16) 1.10887(19) 0.0858(10) Uani 1 1 d . . . . .
H43 H 0.900764 0.706692 1.152948 0.103 Uiso 1 1 calc R U . . .
C44 C 0.7917(4) 0.66725(18) 1.0665(2) 0.0916(11) Uani 1 1 d . . . . .
H44 H 0.702515 0.679486 1.083117 0.110 Uiso 1 1 calc R U . . .
C45 C 0.8026(3) 0.63361(16) 1.00031(19) 0.0770(9) Uani 1 1 d . . . . .
H45 H 0.722270 0.623641 0.971781 0.092 Uiso 1 1 calc R U . . .
C46 C 0.9361(3) 0.61510(13) 0.97749(16) 0.0575(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.380(3) . ?
C1 C6 1.385(3) . ?
C1 C7 1.470(3) . ?
C2 C3 1.374(4) . ?
C3 C4 1.367(4) . ?
C4 C5 1.368(4) . ?
C5 C6 1.377(4) . ?
C7 N2 1.346(3) . ?
C7 C8 1.387(3) . ?
C8 C9 1.371(3) . ?
C9 N1 1.347(3) . ?
C9 C17 1.490(3) . ?
N1 C10 1.348(3) . ?
C10 N2 1.347(3) . ?
C10 C11 1.478(3) . ?
C11 C16 1.376(4) . ?
C11 C12 1.383(4) . ?
C12 C13 1.376(4) . ?
C13 C14 1.360(4) . ?
C14 C15 1.364(4) . ?
C15 C16 1.378(4) . ?
C17 C22 1.391(3) . ?
C17 C18 1.407(3) . ?
C18 C19 1.388(3) . ?
C18 N3 1.434(3) . ?
C19 C20 1.380(3) . ?
C20 C21 1.386(3) . ?
C20 N4 1.423(3) . ?
C21 C22 1.373(3) . ?
N3 C23 1.395(3) . ?
N3 C34 1.400(3) . ?
C23 C24 1.384(3) . ?
C23 C28 1.396(4) . ?
C24 C25 1.371(4) . ?
C25 C26 1.383(4) . ?
C26 C27 1.375(4) . ?
C27 C28 1.394(4) . ?
C28 C29 1.444(4) . ?
C29 C30 1.389(4) . ?
C29 C34 1.401(3) . ?
C30 C31 1.371(4) . ?
C31 C32 1.390(4) . ?
C32 C33 1.382(4) . ?
C33 C34 1.383(4) . ?
N4 C35 1.393(3) . ?
N4 C46 1.401(3) . ?
C35 C36 1.376(4) . ?
C35 C40 1.410(4) . ?
C36 C37 1.376(4) . ?
C37 C38 1.381(5) . ?
C38 C39 1.370(4) . ?
C39 C40 1.389(4) . ?
C40 C41 1.440(4) . ?
C41 C42 1.397(4) . ?
C41 C46 1.402(3) . ?
C42 C43 1.358(4) . ?
C43 C44 1.385(4) . ?
C44 C45 1.377(4) . ?
C45 C46 1.381(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
C2 C1 C6 117.1(3) . . ?
C2 C1 C7 121.6(2) . . ?
C6 C1 C7 121.3(2) . . ?
C3 C2 C1 121.0(3) . . ?
C4 C3 C2 120.9(3) . . ?
C3 C4 C5 119.3(3) . . ?
C4 C5 C6 119.7(3) . . ?
C5 C6 C1 122.0(3) . . ?
N2 C7 C8 119.8(2) . . ?
N2 C7 C1 117.1(2) . . ?
C8 C7 C1 123.1(2) . . ?
C9 C8 C7 119.0(2) . . ?
N1 C9 C8 121.1(2) . . ?
N1 C9 C17 115.0(2) . . ?
C8 C9 C17 123.9(2) . . ?
C9 N1 C10 116.9(2) . . ?
N2 C10 N1 124.6(2) . . ?
N2 C10 C11 117.8(2) . . ?
N1 C10 C11 117.6(2) . . ?
C7 N2 C10 117.8(2) . . ?
C16 C11 C12 117.7(3) . . ?
C16 C11 C10 121.1(3) . . ?
C12 C11 C10 121.1(2) . . ?
C13 C12 C11 121.2(3) . . ?
C14 C13 C12 120.2(3) . . ?
C13 C14 C15 119.5(3) . . ?
C14 C15 C16 120.7(3) . . ?
C11 C16 C15 120.7(3) . . ?
C22 C17 C18 117.7(2) . . ?
C22 C17 C9 118.9(2) . . ?
C18 C17 C9 123.4(2) . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 N3 118.5(2) . . ?
C17 C18 N3 121.2(2) . . ?
C20 C19 C18 120.8(2) . . ?
C19 C20 C21 119.4(2) . . ?
C19 C20 N4 120.4(2) . . ?
C21 C20 N4 120.2(2) . . ?
C22 C21 C20 120.1(3) . . ?
C21 C22 C17 121.8(2) . . ?
C23 N3 C34 108.1(2) . . ?
C23 N3 C18 125.0(2) . . ?
C34 N3 C18 125.1(2) . . ?
C24 C23 N3 129.2(3) . . ?
C24 C23 C28 121.7(3) . . ?
N3 C23 C28 109.0(2) . . ?
C25 C24 C23 117.8(3) . . ?
C24 C25 C26 121.1(3) . . ?
C27 C26 C25 121.4(3) . . ?
C26 C27 C28 118.3(3) . . ?
C27 C28 C23 119.5(3) . . ?
C27 C28 C29 133.1(3) . . ?
C23 C28 C29 107.3(2) . . ?
C30 C29 C34 118.9(3) . . ?
C30 C29 C28 134.1(3) . . ?
C34 C29 C28 106.8(2) . . ?
C31 C30 C29 119.2(3) . . ?
C30 C31 C32 121.4(3) . . ?
C33 C32 C31 120.6(3) . . ?
C32 C33 C34 117.8(3) . . ?
C33 C34 N3 128.9(3) . . ?
C33 C34 C29 122.1(3) . . ?
N3 C34 C29 108.9(2) . . ?
C35 N4 C46 108.4(2) . . ?
C35 N4 C20 126.4(2) . . ?
C46 N4 C20 125.1(2) . . ?
C36 C35 N4 129.4(3) . . ?
C36 C35 C40 122.0(3) . . ?
N4 C35 C40 108.5(2) . . ?
C37 C36 C35 117.4(3) . . ?
C36 C37 C38 121.6(3) . . ?
C39 C38 C37 121.1(3) . . ?
C38 C39 C40 118.9(3) . . ?
C39 C40 C35 118.9(3) . . ?
C39 C40 C41 133.8(3) . . ?
C35 C40 C41 107.3(2) . . ?
C42 C41 C46 118.8(3) . . ?
C42 C41 C40 134.4(3) . . ?
C46 C41 C40 106.9(2) . . ?
C43 C42 C41 119.9(3) . . ?
C42 C43 C44 120.5(3) . . ?
C45 C44 C43 121.4(3) . . ?
C44 C45 C46 118.1(3) . . ?
C45 C46 N4 129.8(3) . . ?
C45 C46 C41 121.3(3) . . ?
N4 C46 C41 108.9(2) . . ?

_refine_diff_density_max         0.189
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_Py2BFCz
_audit_block_doi                 10.5517/ccdc.csd.cc23pc9h
_database_code_depnum_ccdc_archive 'CCDC 1956946'
loop_
_audit_author_name
_audit_author_address
'Chang Seop Hong'
;Korea University
South Korea
;
_audit_update_record             
;
2019-10-01 deposited with the CCDC.	2020-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H34 N4 O2'
_chemical_formula_sum            'C58 H34 N4 O2'
_chemical_formula_weight         818.89

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 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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                   11.992(2)
_cell_length_b                   13.363(3)
_cell_length_c                   14.792(3)
_cell_angle_alpha                66.13(3)
_cell_angle_beta                 86.11(3)
_cell_angle_gamma                74.84(3)
_cell_volume                     2090.3(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25544
_cell_measurement_theta_min      0.401
_cell_measurement_theta_max      33.749

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             852
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16654
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.484
_diffrn_reflns_theta_max         32.753
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.575
_diffrn_measured_fraction_theta_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.575
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.575
_diffrn_reflns_point_group_measured_fraction_full 0.907
_reflns_number_total             9314
_reflns_number_gt                5957
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    WingX
_computing_publication_material  WingX
_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)+(0.0949P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9314
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1733
_refine_ls_wR_factor_gt          0.1578
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
O1 O 0.22639(11) 0.45285(13) 1.06196(10) 0.0444(4) Uani 1 1 d . . . . .
N1 N 0.27570(14) 0.43361(16) 0.60494(13) 0.0429(4) Uani 1 1 d . . . . .
C1 C 0.25347(19) 0.2242(2) 0.74791(16) 0.0497(6) Uani 1 1 d . . . . .
H1 H 0.211304 0.256327 0.686317 0.060 Uiso 1 1 calc R U . . .
O2 O 1.03306(11) 0.96354(13) 0.65222(10) 0.0452(4) Uani 1 1 d . . . . .
N2 N 0.36925(14) 0.58514(16) 0.53912(13) 0.0443(4) Uani 1 1 d . . . . .
C2 C 0.2344(2) 0.1259(2) 0.82291(19) 0.0580(6) Uani 1 1 d . . . . .
H2 H 0.179288 0.091741 0.812143 0.070 Uiso 1 1 calc R U . . .
N3 N 0.49314(13) 0.53994(15) 0.81061(12) 0.0411(4) Uani 1 1 d . . . . .
C3 C 0.2958(2) 0.0780(2) 0.91313(18) 0.0567(6) Uani 1 1 d . . . . .
H3 H 0.282714 0.011193 0.964125 0.068 Uiso 1 1 calc R U . . .
C4 C 0.37617(19) 0.1281(2) 0.92836(17) 0.0500(6) Uani 1 1 d . . . . .
H4 H 0.418479 0.095709 0.989908 0.060 Uiso 1 1 calc R U . . .
N4 N 0.72912(14) 0.79908(16) 0.65345(12) 0.0428(4) Uani 1 1 d . . . . .
C5 C 0.39478(18) 0.2254(2) 0.85382(16) 0.0483(5) Uani 1 1 d . . . . .
H5 H 0.450369 0.259072 0.864658 0.058 Uiso 1 1 calc R U . . .
C6 C 0.33295(17) 0.27515(19) 0.76248(15) 0.0439(5) Uani 1 1 d . . . . .
C7 C 0.35022(17) 0.38275(19) 0.68422(15) 0.0425(5) Uani 1 1 d . . . . .
C8 C 0.43767(17) 0.42982(19) 0.69191(15) 0.0428(5) Uani 1 1 d . . . . .
H8 H 0.494501 0.390532 0.744661 0.051 Uiso 1 1 calc R U . . .
C9 C 0.43988(17) 0.53536(19) 0.62080(15) 0.0417(5) Uani 1 1 d . . . . .
C10 C 0.29250(17) 0.5308(2) 0.53377(15) 0.0430(5) Uani 1 1 d . . . . .
C11 C 0.21735(17) 0.5821(2) 0.44164(15) 0.0436(5) Uani 1 1 d . . . . .
C13 C 0.1627(2) 0.7262(2) 0.27723(17) 0.0523(6) Uani 1 1 d . . . . .
H13 H 0.174484 0.791348 0.223242 0.063 Uiso 1 1 calc R U . . .
C12 C 0.23457(19) 0.6776(2) 0.36195(16) 0.0483(5) Uani 1 1 d . . . . .
H12 H 0.295423 0.709399 0.365643 0.058 Uiso 1 1 calc R U . . .
C14 C 0.0744(2) 0.6805(2) 0.27094(18) 0.0556(6) Uani 1 1 d . . . . .
H14 H 0.025429 0.714139 0.212885 0.067 Uiso 1 1 calc R U . . .
C15 C 0.0574(2) 0.5855(2) 0.34942(18) 0.0577(6) Uani 1 1 d . . . . .
H15 H -0.002841 0.553349 0.345079 0.069 Uiso 1 1 calc R U . . .
C16 C 0.1282(2) 0.5372(2) 0.43438(17) 0.0522(6) Uani 1 1 d . . . . .
H16 H 0.115408 0.472478 0.488341 0.063 Uiso 1 1 calc R U . . .
C17 C 0.51913(16) 0.59957(19) 0.63012(15) 0.0415(5) Uani 1 1 d . . . . .
C18 C 0.54391(16) 0.60068(19) 0.72145(15) 0.0419(5) Uani 1 1 d . . . . .
C19 C 0.61638(16) 0.66240(19) 0.72799(15) 0.0423(5) Uani 1 1 d . . . . .
H19 H 0.634313 0.659539 0.790710 0.051 Uiso 1 1 calc R U . . .
C20 C 0.66358(16) 0.72889(19) 0.64377(15) 0.0419(5) Uani 1 1 d . . . . .
C21 C 0.64135(17) 0.72805(19) 0.55263(15) 0.0435(5) Uani 1 1 d . . . . .
H21 H 0.675915 0.770346 0.494997 0.052 Uiso 1 1 calc R U . . .
C22 C 0.56910(16) 0.66566(19) 0.54649(15) 0.0432(5) Uani 1 1 d . . . . .
H22 H 0.552787 0.667596 0.483762 0.052 Uiso 1 1 calc R U . . .
C23 C 0.11672(16) 0.5117(2) 1.07298(15) 0.0434(5) Uani 1 1 d . . . . .
C24 C 0.07902(17) 0.6126(2) 0.99059(15) 0.0455(5) Uani 1 1 d . . . . .
C25 C -0.03219(18) 0.6818(2) 0.98809(17) 0.0528(6) Uani 1 1 d . . . . .
H25 H -0.060724 0.750900 0.932626 0.063 Uiso 1 1 calc R U . . .
C26 C -0.09933(19) 0.6455(2) 1.06996(17) 0.0524(6) Uani 1 1 d . . . . .
H26 H -0.174634 0.691320 1.070217 0.063 Uiso 1 1 calc R U . . .
C27 C -0.05925(19) 0.5450(2) 1.15048(17) 0.0527(6) Uani 1 1 d . . . . .
H27 H -0.108015 0.522940 1.204463 0.063 Uiso 1 1 calc R U . . .
C28 C 0.05062(18) 0.4749(2) 1.15488(16) 0.0485(6) Uani 1 1 d . . . . .
H28 H 0.078774 0.405938 1.210593 0.058 Uiso 1 1 calc R U . . .
C29 C 0.17342(17) 0.6174(2) 0.92251(15) 0.0450(5) Uani 1 1 d . . . . .
C30 C 0.25827(17) 0.51882(19) 0.97049(14) 0.0409(5) Uani 1 1 d . . . . .
C31 C 0.36397(17) 0.49254(19) 0.92989(14) 0.0412(5) Uani 1 1 d . . . . .
C32 C 0.38054(16) 0.57584(19) 0.83735(14) 0.0410(5) Uani 1 1 d . . . . .
C33 C 0.29721(17) 0.6750(2) 0.78624(15) 0.0461(5) Uani 1 1 d . . . . .
H33 H 0.311750 0.727186 0.723151 0.055 Uiso 1 1 calc R U . . .
C34 C 0.19221(18) 0.6961(2) 0.82938(15) 0.0493(6) Uani 1 1 d . . . . .
H34 H 0.133552 0.763309 0.796089 0.059 Uiso 1 1 calc R U . . .
C35 C 0.46870(17) 0.40288(19) 0.95891(14) 0.0415(5) Uani 1 1 d . . . . .
C36 C 0.50275(19) 0.2984(2) 1.03813(15) 0.0472(5) Uani 1 1 d . . . . .
H36 H 0.451087 0.273969 1.089134 0.057 Uiso 1 1 calc R U . . .
C37 C 0.61261(19) 0.2305(2) 1.04175(17) 0.0510(6) Uani 1 1 d . . . . .
H37 H 0.636494 0.159326 1.096014 0.061 Uiso 1 1 calc R U . . .
C38 C 0.68931(19) 0.2650(2) 0.96682(17) 0.0522(6) Uani 1 1 d . . . . .
H38 H 0.764388 0.216630 0.971082 0.063 Uiso 1 1 calc R U . . .
C39 C 0.65782(18) 0.3683(2) 0.88641(16) 0.0488(6) Uani 1 1 d . . . . .
H39 H 0.709695 0.391701 0.835312 0.059 Uiso 1 1 calc R U . . .
C40 C 0.54765(17) 0.43616(19) 0.88362(15) 0.0422(5) Uani 1 1 d . . . . .
C41 C 0.69108(17) 0.87258(19) 0.70121(14) 0.0423(5) Uani 1 1 d . . . . .
C42 C 0.58318(17) 0.9045(2) 0.73699(15) 0.0454(5) Uani 1 1 d . . . . .
H42 H 0.522993 0.870966 0.735304 0.054 Uiso 1 1 calc R U . . .
C43 C 0.56581(19) 0.9854(2) 0.77474(17) 0.0520(6) Uani 1 1 d . . . . .
H43 H 0.492287 1.008505 0.798746 0.062 Uiso 1 1 calc R U . . .
C44 C 0.6546(2) 1.0353(2) 0.77877(18) 0.0538(6) Uani 1 1 d . . . . .
H44 H 0.640505 1.090747 0.805818 0.065 Uiso 1 1 calc R U . . .
C45 C 0.76192(19) 1.0037(2) 0.74341(16) 0.0488(6) Uani 1 1 d . . . . .
H45 H 0.822206 1.036424 0.746520 0.059 Uiso 1 1 calc R U . . .
C46 C 0.78034(17) 0.92303(19) 0.70317(14) 0.0414(5) Uani 1 1 d . . . . .
C47 C 0.87465(16) 0.87777(19) 0.65335(14) 0.0412(5) Uani 1 1 d . . . . .
C48 C 0.98415(17) 0.89444(19) 0.62789(14) 0.0421(5) Uani 1 1 d . . . . .
C49 C 1.05719(16) 0.83969(19) 0.57615(14) 0.0414(5) Uani 1 1 d . . . . .
C50 C 1.02149(17) 0.7645(2) 0.54784(16) 0.0464(5) Uani 1 1 d . . . . .
H50 H 1.071681 0.726609 0.512574 0.056 Uiso 1 1 calc R U . . .
C51 C 0.91281(17) 0.7452(2) 0.57124(15) 0.0448(5) Uani 1 1 d . . . . .
H51 H 0.887692 0.694005 0.552830 0.054 Uiso 1 1 calc R U . . .
C52 C 0.84140(16) 0.80316(19) 0.62263(14) 0.0418(5) Uani 1 1 d . . . . .
C53 C 1.16184(16) 0.87901(19) 0.56533(15) 0.0437(5) Uani 1 1 d . . . . .
C54 C 1.14225(17) 0.9520(2) 0.61318(15) 0.0464(6) Uani 1 1 d . . . . .
C55 C 1.22278(18) 1.0053(2) 0.62333(17) 0.0512(6) Uani 1 1 d . . . . .
H55 H 1.207490 1.054052 0.657346 0.061 Uiso 1 1 calc R U . . .
C56 C 1.32824(19) 0.9817(2) 0.57970(18) 0.0547(7) Uani 1 1 d . . . . .
H56 H 1.386839 1.015679 0.584193 0.066 Uiso 1 1 calc R U . . .
C57 C 1.34963(17) 0.9117(2) 0.53108(17) 0.0511(6) Uani 1 1 d . . . . .
H57 H 1.422342 0.898927 0.502188 0.061 Uiso 1 1 calc R U . . .
C58 C 1.26799(17) 0.8580(2) 0.52237(16) 0.0489(6) Uani 1 1 d . . . . .
H58 H 1.284027 0.809093 0.488483 0.059 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
O1 C30 1.376(2) . ?
O1 C23 1.381(2) . ?
N1 C7 1.347(3) . ?
N1 C10 1.356(3) . ?
C1 C6 1.380(3) . ?
C1 C2 1.397(3) . ?
C1 H1 0.9500 . ?
O2 C48 1.381(3) . ?
O2 C54 1.391(2) . ?
N2 C10 1.336(3) . ?
N2 C9 1.347(3) . ?
C2 C3 1.389(4) . ?
C2 H2 0.9500 . ?
N3 C40 1.388(3) . ?
N3 C32 1.397(2) . ?
N3 C18 1.432(2) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
N4 C41 1.398(3) . ?
N4 C52 1.400(2) . ?
N4 C20 1.424(3) . ?
C5 C6 1.403(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.492(3) . ?
C7 C8 1.388(3) . ?
C8 C9 1.383(3) . ?
C8 H8 0.9500 . ?
C9 C17 1.483(3) . ?
C10 C11 1.492(3) . ?
C11 C16 1.385(3) . ?
C11 C12 1.396(3) . ?
C13 C14 1.378(3) . ?
C13 C12 1.389(3) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.400(3) . ?
C17 C18 1.409(3) . ?
C18 C19 1.377(3) . ?
C19 C20 1.390(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(3) . ?
C21 C22 1.380(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.389(3) . ?
C23 C24 1.391(3) . ?
C24 C25 1.403(3) . ?
C24 C29 1.460(3) . ?
C25 C26 1.395(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.384(3) . ?
C29 C34 1.401(3) . ?
C30 C31 1.388(3) . ?
C31 C32 1.413(3) . ?
C31 C35 1.438(3) . ?
C32 C33 1.387(3) . ?
C33 C34 1.387(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.390(3) . ?
C35 C40 1.418(3) . ?
C36 C37 1.381(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.399(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.387(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(3) . ?
C39 H39 0.9500 . ?
C41 C42 1.392(3) . ?
C41 C46 1.414(3) . ?
C42 C43 1.372(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.411(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.393(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.441(3) . ?
C47 C48 1.390(3) . ?
C47 C52 1.399(3) . ?
C48 C49 1.384(3) . ?
C49 C50 1.399(3) . ?
C49 C53 1.458(3) . ?
C50 C51 1.388(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.397(3) . ?
C51 H51 0.9500 . ?
C53 C54 1.387(4) . ?
C53 C58 1.397(3) . ?
C54 C55 1.388(3) . ?
C55 C56 1.400(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.361(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.395(3) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?

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
C30 O1 C23 105.32(16) . . ?
C7 N1 C10 116.37(18) . . ?
C6 C1 C2 120.6(2) . . ?
C6 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C48 O2 C54 104.51(17) . . ?
C10 N2 C9 116.63(18) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C40 N3 C32 109.36(15) . . ?
C40 N3 C18 125.44(16) . . ?
C32 N3 C18 125.19(17) . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C41 N4 C52 108.78(17) . . ?
C41 N4 C20 123.96(15) . . ?
C52 N4 C20 127.19(18) . . ?
C4 C5 C6 121.1(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 118.5(2) . . ?
C1 C6 C7 120.9(2) . . ?
C5 C6 C7 120.6(2) . . ?
N1 C7 C8 120.93(19) . . ?
N1 C7 C6 116.71(19) . . ?
C8 C7 C6 122.4(2) . . ?
C9 C8 C7 118.3(2) . . ?
C9 C8 H8 120.9 . . ?
C7 C8 H8 120.9 . . ?
N2 C9 C8 121.2(2) . . ?
N2 C9 C17 116.59(18) . . ?
C8 C9 C17 122.21(19) . . ?
N2 C10 N1 126.0(2) . . ?
N2 C10 C11 117.30(18) . . ?
N1 C10 C11 116.74(19) . . ?
C16 C11 C12 118.9(2) . . ?
C16 C11 C10 120.72(19) . . ?
C12 C11 C10 120.37(19) . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C14 C15 119.7(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 120.1(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.8(2) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C22 C17 C18 117.25(19) . . ?
C22 C17 C9 120.57(19) . . ?
C18 C17 C9 122.14(16) . . ?
C19 C18 C17 121.08(17) . . ?
C19 C18 N3 117.30(18) . . ?
C17 C18 N3 121.61(18) . . ?
C18 C19 C20 120.7(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 119.18(19) . . ?
C19 C20 N4 118.31(19) . . ?
C21 C20 N4 122.46(17) . . ?
C22 C21 C20 119.86(17) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C17 121.9(2) . . ?
C21 C22 H22 119.1 . . ?
C17 C22 H22 119.1 . . ?
O1 C23 C28 124.8(2) . . ?
O1 C23 C24 111.51(16) . . ?
C28 C23 C24 123.6(2) . . ?
C23 C24 C25 119.17(18) . . ?
C23 C24 C29 105.73(19) . . ?
C25 C24 C29 135.1(2) . . ?
C26 C25 C24 117.6(2) . . ?
C26 C25 H25 121.2 . . ?
C24 C25 H25 121.2 . . ?
C27 C26 C25 121.7(2) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C26 C27 C28 121.81(19) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C23 C28 C27 116.0(2) . . ?
C23 C28 H28 122.0 . . ?
C27 C28 H28 122.0 . . ?
C30 C29 C34 120.34(18) . . ?
C30 C29 C24 104.90(18) . . ?
C34 C29 C24 134.7(2) . . ?
O1 C30 C29 112.55(17) . . ?
O1 C30 C31 124.83(19) . . ?
C29 C30 C31 122.61(17) . . ?
C30 C31 C32 115.1(2) . . ?
C30 C31 C35 136.97(18) . . ?
C32 C31 C35 107.84(17) . . ?
C33 C32 N3 128.26(17) . . ?
C33 C32 C31 124.02(18) . . ?
N3 C32 C31 107.70(19) . . ?
C34 C33 C32 118.46(18) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C33 C34 C29 119.4(2) . . ?
C33 C34 H34 120.3 . . ?
C29 C34 H34 120.3 . . ?
C36 C35 C40 118.9(2) . . ?
C36 C35 C31 134.62(18) . . ?
C40 C35 C31 106.45(18) . . ?
C37 C36 C35 119.16(19) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 121.1(2) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C39 C38 C37 121.2(2) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C40 C39 C38 117.31(19) . . ?
C40 C39 H39 121.3 . . ?
C38 C39 H39 121.3 . . ?
C39 C40 N3 129.01(17) . . ?
C39 C40 C35 122.3(2) . . ?
N3 C40 C35 108.63(18) . . ?
C42 C41 N4 130.09(19) . . ?
C42 C41 C46 120.7(2) . . ?
N4 C41 C46 109.00(17) . . ?
C43 C42 C41 118.4(2) . . ?
C43 C42 H42 120.8 . . ?
C41 C42 H42 120.8 . . ?
C42 C43 C44 121.6(2) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C45 C44 C43 120.1(2) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 119.0(2) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C45 C46 C41 120.11(18) . . ?
C45 C46 C47 134.07(18) . . ?
C41 C46 C47 105.7(2) . . ?
C48 C47 C52 116.21(19) . . ?
C48 C47 C46 135.0(2) . . ?
C52 C47 C46 108.76(17) . . ?
O2 C48 C49 112.77(16) . . ?
O2 C48 C47 125.0(2) . . ?
C49 C48 C47 122.3(2) . . ?
C48 C49 C50 119.88(17) . . ?
C48 C49 C53 105.2(2) . . ?
C50 C49 C53 135.0(2) . . ?
C51 C50 C49 120.1(2) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C52 118.1(2) . . ?
C50 C51 H51 120.9 . . ?
C52 C51 H51 120.9 . . ?
C51 C52 C47 123.42(17) . . ?
C51 C52 N4 128.9(2) . . ?
C47 C52 N4 107.73(18) . . ?
C54 C53 C58 119.0(2) . . ?
C54 C53 C49 105.56(18) . . ?
C58 C53 C49 135.4(2) . . ?
C53 C54 C55 124.2(2) . . ?
C53 C54 O2 112.00(18) . . ?
C55 C54 O2 123.7(2) . . ?
C54 C55 C56 115.0(2) . . ?
C54 C55 H55 122.5 . . ?
C56 C55 H55 122.5 . . ?
C57 C56 C55 122.2(2) . . ?
C57 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
C56 C57 C58 122.0(2) . . ?
C56 C57 H57 119.0 . . ?
C58 C57 H57 119.0 . . ?
C57 C58 C53 117.5(2) . . ?
C57 C58 H58 121.2 . . ?
C53 C58 H58 121.2 . . ?

_refine_diff_density_max         0.312
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.050



