# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 2432608'
loop_
_audit_author_name
_audit_author_address
'Zhao Chen'
;Jiangxi Science and Technology Normal University
China
;
_audit_update_record             
;
2025-03-20 deposited with the CCDC.	2025-06-09 downloaded from the CCDC.
;
_audit_creation_date             2025-03-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H48 N2 O2'
_chemical_formula_sum            'C64 H48 N2 O2'
_chemical_formula_weight         877.04
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   23.448(12)
_cell_length_b                   14.472(6)
_cell_length_c                   14.747(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.73(2)
_cell_angle_gamma                90
_cell_volume                     4994(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9108
_cell_measurement_temperature    272(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41792
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_min         2.120
_diffrn_ambient_temperature      272.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6947
_reflns_number_total             12300
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         12300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0780P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1700
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C17(H17), C34(H34), C48(H48), C33(H33), C30(H30), C52(H52), C49(H49),
 C13(H13), C2(H2), C58(H58), C31(H31), C19(H19), C12(H12), C51(H51), C36(H36),
 C1(H1), C18(H18), C5(H5), C56(H56), C57(H57), C54(H54), C42(H42), C46(H46),
 C40(H40), C60(H60), C64(H64), C55(H55), C6(H6), C24(H24), C37(H37), C43(H43),
 C61(H61), C38(H38), C39(H39), C27(H27), C62(H62), C63(H63), C26(H26), C25(H25),
  C44(H44), C45(H45)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.35985(8) 0.26176(9) 0.89051(9) 0.0783(5) Uani 1 1 d . . . . .
O2 O 0.36825(8) 0.72981(10) 0.35482(10) 0.0889(5) Uani 1 1 d . . . . .
N2 N 0.16827(8) 0.82077(9) 0.46228(12) 0.0649(5) Uani 1 1 d . . . . .
C28 C 0.28144(7) 0.50743(10) 0.62487(11) 0.0402(4) Uani 1 1 d . . . . .
C15 C 0.33948(7) 0.50048(10) 0.62452(10) 0.0379(3) Uani 1 1 d . . . . .
C29 C 0.24501(7) 0.44044(10) 0.67180(11) 0.0405(4) Uani 1 1 d . . . . .
C10 C 0.37603(7) 0.42275(10) 0.66071(10) 0.0386(3) Uani 1 1 d . . . . .
N1 N 0.13797(8) 0.25460(10) 0.80454(13) 0.0679(5) Uani 1 1 d . . . . .
C16 C 0.38051(7) 0.56911(10) 0.58906(10) 0.0394(3) Uani 1 1 d . . . . .
C47 C 0.24871(7) 0.58567(10) 0.58050(11) 0.0416(4) Uani 1 1 d . . . . .
C9 C 0.36265(7) 0.33898(10) 0.70011(11) 0.0416(4) Uani 1 1 d . . . . .
H9 H 0.3249 0.3251 0.7104 0.050 Uiso 1 1 calc R U . . .
C8 C 0.40594(8) 0.27548(11) 0.72430(11) 0.0441(4) Uani 1 1 d . . . . .
C17 C 0.37305(7) 0.65575(11) 0.54955(11) 0.0434(4) Uani 1 1 d . . . . .
H17 H 0.3364 0.6795 0.5382 0.052 Uiso 1 1 calc R U . . .
C11 C 0.43363(7) 0.44273(11) 0.64693(11) 0.0464(4) Uani 1 1 d . . . . .
C4 C 0.39159(7) 0.18503(11) 0.76491(12) 0.0456(4) Uani 1 1 d . . . . .
C14 C 0.43647(7) 0.53493(12) 0.60488(11) 0.0455(4) Uani 1 1 d . . . . .
C20 C 0.42055(7) 0.70764(11) 0.52665(11) 0.0463(4) Uani 1 1 d . . . . .
C34 C 0.24353(8) 0.44013(11) 0.76572(12) 0.0478(4) Uani 1 1 d . . . . .
H34 H 0.2665 0.4812 0.8001 0.057 Uiso 1 1 calc R U . . .
C3 C 0.36836(8) 0.17891(11) 0.84895(12) 0.0489(4) Uani 1 1 d . . . . .
C50 C 0.19345(8) 0.73923(11) 0.50103(14) 0.0527(4) Uani 1 1 d . . . . .
C23 C 0.41309(8) 0.80043(12) 0.48317(13) 0.0516(4) Uani 1 1 d . . . . .
C48 C 0.24238(8) 0.59464(12) 0.48739(12) 0.0524(4) Uani 1 1 d . . . . .
H48 H 0.2564 0.5488 0.4507 0.063 Uiso 1 1 calc R U . . .
C53 C 0.19001(8) 0.90767(11) 0.49558(13) 0.0518(4) Uani 1 1 d . . . . .
C32 C 0.17437(8) 0.31765(11) 0.75980(13) 0.0529(4) Uani 1 1 d . . . . .
C35 C 0.14457(8) 0.15880(12) 0.78899(13) 0.0533(4) Uani 1 1 d . . . . .
C59 C 0.13042(8) 0.81627(12) 0.38413(14) 0.0540(5) Uani 1 1 d . . . . .
C33 C 0.20850(8) 0.37974(12) 0.80915(13) 0.0536(5) Uani 1 1 d . . . . .
H33 H 0.2080 0.3811 0.8721 0.064 Uiso 1 1 calc R U . . .
C30 C 0.21007(8) 0.37783(12) 0.62328(13) 0.0544(5) Uani 1 1 d . . . . .
H30 H 0.2099 0.3769 0.5602 0.065 Uiso 1 1 calc R U . . .
C52 C 0.22413(8) 0.65243(12) 0.63270(13) 0.0563(5) Uani 1 1 d . . . . .
H52 H 0.2259 0.6457 0.6955 0.068 Uiso 1 1 calc R U . . .
C49 C 0.21531(8) 0.67112(12) 0.44751(13) 0.0571(5) Uani 1 1 d . . . . .
H49 H 0.2119 0.6766 0.3846 0.068 Uiso 1 1 calc R U . . .
C13 C 0.46278(8) 0.29688(13) 0.70788(14) 0.0588(5) Uani 1 1 d . . . . .
H13 H 0.4914 0.2541 0.7229 0.071 Uiso 1 1 calc R U . . .
C41 C 0.09735(8) 0.28799(12) 0.86308(14) 0.0553(5) Uani 1 1 d . . . . .
C2 C 0.35698(8) 0.09371(13) 0.88735(14) 0.0585(5) Uani 1 1 d . . . . .
H2 H 0.3419 0.0906 0.9440 0.070 Uiso 1 1 calc R U . . .
C58 C 0.15236(9) 0.97803(12) 0.51252(14) 0.0578(5) Uani 1 1 d . . . . .
H58 H 0.1133 0.9688 0.5015 0.069 Uiso 1 1 calc R U . . .
C31 C 0.17547(9) 0.31678(13) 0.66652(14) 0.0611(5) Uani 1 1 d . . . . .
H31 H 0.1529 0.2750 0.6325 0.073 Uiso 1 1 calc R U . . .
C19 C 0.47530(8) 0.67256(14) 0.54528(15) 0.0643(5) Uani 1 1 d . . . . .
H19 H 0.5067 0.7079 0.5316 0.077 Uiso 1 1 calc R U . . .
C12 C 0.47692(8) 0.38025(14) 0.66980(15) 0.0630(5) Uani 1 1 d . . . . .
H12 H 0.5147 0.3942 0.6597 0.076 Uiso 1 1 calc R U . . .
C51 C 0.19712(9) 0.72841(12) 0.59383(14) 0.0632(5) Uani 1 1 d . . . . .
H51 H 0.1813 0.7726 0.6305 0.076 Uiso 1 1 calc R U . . .
C36 C 0.19814(9) 0.11859(14) 0.79318(14) 0.0626(5) Uani 1 1 d . . . . .
H36 H 0.2304 0.1545 0.8069 0.075 Uiso 1 1 calc R U . . .
C1 C 0.36825(9) 0.01390(12) 0.84075(16) 0.0628(5) Uani 1 1 d . . . . .
H1 H 0.3608 -0.0432 0.8664 0.075 Uiso 1 1 calc R U . . .
C18 C 0.48382(8) 0.58606(15) 0.58379(15) 0.0668(6) Uani 1 1 d . . . . .
H18 H 0.5205 0.5627 0.5953 0.080 Uiso 1 1 calc R U . . .
C5 C 0.40264(10) 0.10279(12) 0.72038(14) 0.0639(5) Uani 1 1 d . . . . .
H5 H 0.4188 0.1048 0.6645 0.077 Uiso 1 1 calc R U . . .
C56 C 0.23035(11) 1.07515(14) 0.56349(14) 0.0711(6) Uani 1 1 d . . . . .
H56 H 0.2440 1.1316 0.5859 0.085 Uiso 1 1 calc R U . . .
C22 C 0.38713(9) 0.80981(13) 0.39585(14) 0.0619(5) Uani 1 1 d . . . . .
C57 C 0.17243(11) 1.06204(13) 0.54581(14) 0.0659(6) Uani 1 1 d . . . . .
H57 H 0.1470 1.1096 0.5563 0.079 Uiso 1 1 calc R U . . .
C54 C 0.24789(9) 0.92095(14) 0.51302(16) 0.0668(5) Uani 1 1 d . . . . .
H54 H 0.2734 0.8739 0.5015 0.080 Uiso 1 1 calc R U . . .
C42 C 0.07034(9) 0.37177(14) 0.84738(16) 0.0661(5) Uani 1 1 d . . . . .
H42 H 0.0789 0.4074 0.7976 0.079 Uiso 1 1 calc R U . . .
C46 C 0.08362(9) 0.23634(15) 0.93819(15) 0.0676(6) Uani 1 1 d . . . . .
H46 H 0.1016 0.1799 0.9500 0.081 Uiso 1 1 calc R U . . .
C40 C 0.09656(10) 0.10403(14) 0.76854(16) 0.0706(6) Uani 1 1 d . . . . .
H40 H 0.0602 0.1301 0.7647 0.085 Uiso 1 1 calc R U . . .
C60 C 0.09264(9) 0.74223(14) 0.37195(18) 0.0737(6) Uani 1 1 d . . . . .
H60 H 0.0918 0.6966 0.4162 0.088 Uiso 1 1 calc R U . . .
C64 C 0.12978(10) 0.88431(15) 0.31877(15) 0.0691(6) Uani 1 1 d . . . . .
H64 H 0.1540 0.9350 0.3263 0.083 Uiso 1 1 calc R U . . .
C55 C 0.26786(11) 1.00472(15) 0.54788(17) 0.0743(6) Uani 1 1 d . . . . .
H55 H 0.3068 1.0133 0.5608 0.089 Uiso 1 1 calc R U . . .
C6 C 0.39004(11) 0.01772(13) 0.75781(16) 0.0705(6) Uani 1 1 d . . . . .
H6 H 0.3965 -0.0364 0.7261 0.085 Uiso 1 1 calc R U . . .
C24 C 0.43390(10) 0.87893(14) 0.52658(17) 0.0724(6) Uani 1 1 d . . . . .
H24 H 0.4519 0.8741 0.5845 0.087 Uiso 1 1 calc R U . . .
C37 C 0.20386(12) 0.02485(16) 0.77693(15) 0.0746(6) Uani 1 1 d . . . . .
H37 H 0.2400 -0.0017 0.7783 0.089 Uiso 1 1 calc R U . . .
C43 C 0.02996(10) 0.40325(18) 0.9064(2) 0.0853(8) Uani 1 1 d . . . . .
H43 H 0.0124 0.4602 0.8958 0.102 Uiso 1 1 calc R U . . .
C61 C 0.05666(10) 0.73646(18) 0.2950(2) 0.0920(9) Uani 1 1 d . . . . .
H61 H 0.0318 0.6866 0.2874 0.110 Uiso 1 1 calc R U . . .
C38 C 0.15615(13) -0.02890(15) 0.75877(16) 0.0797(7) Uani 1 1 d . . . . .
H38 H 0.1599 -0.0922 0.7498 0.096 Uiso 1 1 calc R U . . .
C39 C 0.10363(13) 0.01044(15) 0.75395(18) 0.0815(7) Uani 1 1 d . . . . .
H39 H 0.0716 -0.0263 0.7405 0.098 Uiso 1 1 calc R U . . .
C27 C 0.42852(12) 0.96572(15) 0.4854(2) 0.0892(8) Uani 1 1 d . . . . .
H27 H 0.4424 1.0181 0.5160 0.107 Uiso 1 1 calc R U . . .
C62 C 0.05685(11) 0.8030(2) 0.2292(2) 0.0935(9) Uani 1 1 d . . . . .
H62 H 0.0329 0.7981 0.1767 0.112 Uiso 1 1 calc R U . . .
C63 C 0.09287(12) 0.8771(2) 0.24172(17) 0.0891(8) Uani 1 1 d . . . . .
H63 H 0.0926 0.9233 0.1979 0.107 Uiso 1 1 calc R U . . .
C26 C 0.40305(13) 0.97317(16) 0.4011(2) 0.0894(8) Uani 1 1 d . . . . .
H26 H 0.3992 1.0309 0.3737 0.107 Uiso 1 1 calc R U . . .
C25 C 0.38269(12) 0.89609(16) 0.35540(17) 0.0837(7) Uani 1 1 d . . . . .
H25 H 0.3658 0.9019 0.2969 0.100 Uiso 1 1 calc R U . . .
C44 C 0.01609(11) 0.3512(2) 0.9793(2) 0.0930(9) Uani 1 1 d . . . . .
H44 H -0.0114 0.3716 1.0173 0.112 Uiso 1 1 calc R U . . .
C45 C 0.04345(11) 0.2683(2) 0.99547(18) 0.0875(8) Uani 1 1 d . . . . .
H45 H 0.0349 0.2332 1.0456 0.105 Uiso 1 1 calc R U . . .
C7 C 0.34361(16) 0.2615(2) 0.98020(18) 0.1195(12) Uani 1 1 d . . . . .
H7A H 0.3079 0.2294 0.9830 0.179 Uiso 1 1 calc R U . . .
H7B H 0.3394 0.3240 1.0006 0.179 Uiso 1 1 calc R U . . .
H7C H 0.3724 0.2309 1.0185 0.179 Uiso 1 1 calc R U . . .
C21 C 0.3418(2) 0.7352(2) 0.2673(2) 0.166(2) Uani 1 1 d . . . . .
H21A H 0.3692 0.7549 0.2256 0.249 Uiso 1 1 calc R U . . .
H21B H 0.3110 0.7789 0.2667 0.249 Uiso 1 1 calc R U . . .
H21C H 0.3271 0.6756 0.2494 0.249 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 C3 1.367(2) . ?
O1 C7 1.400(3) . ?
O2 C22 1.367(3) . ?
O2 C21 1.397(3) . ?
N2 C50 1.422(2) . ?
N2 C53 1.432(2) . ?
N2 C59 1.410(2) . ?
C28 C15 1.365(2) . ?
C28 C29 1.492(2) . ?
C28 C47 1.495(2) . ?
C15 C10 1.492(2) . ?
C15 C16 1.500(2) . ?
C29 C34 1.388(2) . ?
C29 C30 1.388(2) . ?
C10 C9 1.389(2) . ?
C10 C11 1.409(2) . ?
N1 C32 1.439(2) . ?
N1 C35 1.415(2) . ?
N1 C41 1.412(2) . ?
C16 C17 1.389(2) . ?
C16 C14 1.407(2) . ?
C47 C48 1.378(2) . ?
C47 C52 1.384(2) . ?
C9 H9 0.9300 . ?
C9 C8 1.398(2) . ?
C8 C4 1.487(2) . ?
C8 C13 1.404(3) . ?
C17 H17 0.9300 . ?
C17 C20 1.402(2) . ?
C11 C14 1.475(2) . ?
C11 C12 1.385(2) . ?
C4 C3 1.389(3) . ?
C4 C5 1.392(2) . ?
C14 C18 1.386(2) . ?
C20 C23 1.493(2) . ?
C20 C19 1.391(3) . ?
C34 H34 0.9300 . ?
C34 C33 1.384(2) . ?
C3 C2 1.390(2) . ?
C50 C49 1.382(3) . ?
C50 C51 1.375(3) . ?
C23 C22 1.395(3) . ?
C23 C24 1.378(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.387(2) . ?
C53 C58 1.381(3) . ?
C53 C54 1.378(3) . ?
C32 C33 1.379(3) . ?
C32 C31 1.378(3) . ?
C35 C36 1.382(3) . ?
C35 C40 1.394(3) . ?
C59 C60 1.394(3) . ?
C59 C64 1.377(3) . ?
C33 H33 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.383(3) . ?
C52 H52 0.9300 . ?
C52 C51 1.375(3) . ?
C49 H49 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.380(3) . ?
C41 C42 1.380(3) . ?
C41 C46 1.391(3) . ?
C2 H2 0.9300 . ?
C2 C1 1.378(3) . ?
C58 H58 0.9300 . ?
C58 C57 1.382(3) . ?
C31 H31 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.384(3) . ?
C12 H12 0.9300 . ?
C51 H51 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.386(3) . ?
C1 H1 0.9300 . ?
C1 C6 1.357(3) . ?
C18 H18 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.389(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.379(3) . ?
C56 C55 1.375(3) . ?
C22 C25 1.385(3) . ?
C57 H57 0.9300 . ?
C54 H54 0.9300 . ?
C54 C55 1.386(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.403(3) . ?
C46 H46 0.9300 . ?
C46 C45 1.385(3) . ?
C40 H40 0.9300 . ?
C40 C39 1.383(3) . ?
C60 H60 0.9300 . ?
C60 C61 1.372(3) . ?
C64 H64 0.9300 . ?
C64 C63 1.387(3) . ?
C55 H55 0.9300 . ?
C6 H6 0.9300 . ?
C24 H24 0.9300 . ?
C24 C27 1.397(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.374(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.370(4) . ?
C61 H61 0.9300 . ?
C61 C62 1.367(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.354(4) . ?
C39 H39 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.348(4) . ?
C62 H62 0.9300 . ?
C62 C63 1.370(4) . ?
C63 H63 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.373(4) . ?
C25 H25 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.373(4) . ?
C45 H45 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

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
C3 O1 C7 118.53(17) . . ?
C22 O2 C21 118.24(18) . . ?
C50 N2 C53 117.50(16) . . ?
C59 N2 C50 120.86(15) . . ?
C59 N2 C53 120.80(14) . . ?
C15 C28 C29 123.72(14) . . ?
C15 C28 C47 122.52(14) . . ?
C29 C28 C47 113.73(14) . . ?
C28 C15 C10 127.15(14) . . ?
C28 C15 C16 127.94(14) . . ?
C10 C15 C16 104.91(14) . . ?
C34 C29 C28 121.16(14) . . ?
C34 C29 C30 117.38(15) . . ?
C30 C29 C28 121.43(15) . . ?
C9 C10 C15 131.88(15) . . ?
C9 C10 C11 118.97(15) . . ?
C11 C10 C15 109.12(13) . . ?
C35 N1 C32 118.19(14) . . ?
C41 N1 C32 120.49(14) . . ?
C41 N1 C35 121.31(14) . . ?
C17 C16 C15 132.67(15) . . ?
C17 C16 C14 118.50(14) . . ?
C14 C16 C15 108.77(13) . . ?
C48 C47 C28 121.79(15) . . ?
C48 C47 C52 117.82(15) . . ?
C52 C47 C28 120.38(15) . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.02(16) . . ?
C8 C9 H9 120.0 . . ?
C9 C8 C4 120.11(15) . . ?
C9 C8 C13 119.49(15) . . ?
C13 C8 C4 120.37(15) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C20 120.28(16) . . ?
C20 C17 H17 119.9 . . ?
C10 C11 C14 108.44(14) . . ?
C12 C11 C10 121.69(15) . . ?
C12 C11 C14 129.85(16) . . ?
C3 C4 C8 121.85(15) . . ?
C3 C4 C5 117.55(16) . . ?
C5 C4 C8 120.58(16) . . ?
C16 C14 C11 108.69(14) . . ?
C18 C14 C16 121.80(16) . . ?
C18 C14 C11 129.49(16) . . ?
C17 C20 C23 120.82(16) . . ?
C19 C20 C17 119.61(15) . . ?
C19 C20 C23 119.57(15) . . ?
C29 C34 H34 119.4 . . ?
C33 C34 C29 121.19(16) . . ?
C33 C34 H34 119.4 . . ?
O1 C3 C4 114.92(14) . . ?
O1 C3 C2 123.91(17) . . ?
C4 C3 C2 121.13(16) . . ?
C49 C50 N2 121.46(18) . . ?
C51 C50 N2 119.46(17) . . ?
C51 C50 C49 119.07(16) . . ?
C22 C23 C20 121.05(17) . . ?
C24 C23 C20 120.93(18) . . ?
C24 C23 C22 117.97(18) . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 120.96(17) . . ?
C49 C48 H48 119.5 . . ?
C58 C53 N2 119.49(18) . . ?
C54 C53 N2 120.71(17) . . ?
C54 C53 C58 119.78(17) . . ?
C33 C32 N1 120.83(18) . . ?
C31 C32 N1 120.16(17) . . ?
C31 C32 C33 119.01(16) . . ?
C36 C35 N1 120.93(17) . . ?
C36 C35 C40 119.28(18) . . ?
C40 C35 N1 119.79(18) . . ?
C60 C59 N2 120.11(18) . . ?
C64 C59 N2 121.11(18) . . ?
C64 C59 C60 118.8(2) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 120.56(17) . . ?
C32 C33 H33 119.7 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.56(18) . . ?
C31 C30 H30 119.2 . . ?
C47 C52 H52 119.2 . . ?
C51 C52 C47 121.56(18) . . ?
C51 C52 H52 119.2 . . ?
C50 C49 C48 120.21(18) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C8 C13 H13 119.4 . . ?
C12 C13 C8 121.25(17) . . ?
C12 C13 H13 119.4 . . ?
C42 C41 N1 121.23(19) . . ?
C42 C41 C46 118.55(19) . . ?
C46 C41 N1 120.22(18) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 C3 119.48(18) . . ?
C1 C2 H2 120.3 . . ?
C53 C58 H58 119.8 . . ?
C53 C58 C57 120.4(2) . . ?
C57 C58 H58 119.8 . . ?
C32 C31 C30 120.28(17) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C20 C19 H19 119.4 . . ?
C18 C19 C20 121.19(17) . . ?
C18 C19 H19 119.4 . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.56(18) . . ?
C13 C12 H12 120.7 . . ?
C50 C51 C52 120.22(17) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(2) . . ?
C37 C36 H36 119.9 . . ?
C2 C1 H1 119.6 . . ?
C6 C1 C2 120.72(17) . . ?
C6 C1 H1 119.6 . . ?
C14 C18 H18 120.7 . . ?
C19 C18 C14 118.59(18) . . ?
C19 C18 H18 120.7 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.30(19) . . ?
C6 C5 H5 119.4 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 119.93(19) . . ?
O2 C22 C23 115.83(16) . . ?
O2 C22 C25 124.1(2) . . ?
C25 C22 C23 120.1(2) . . ?
C58 C57 H57 120.1 . . ?
C56 C57 C58 119.8(2) . . ?
C56 C57 H57 120.1 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.73(19) . . ?
C55 C54 H54 120.1 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.1(2) . . ?
C43 C42 H42 119.9 . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.5(2) . . ?
C45 C46 H46 119.7 . . ?
C35 C40 H40 120.4 . . ?
C39 C40 C35 119.2(2) . . ?
C39 C40 H40 120.4 . . ?
C59 C60 H60 119.8 . . ?
C61 C60 C59 120.3(2) . . ?
C61 C60 H60 119.8 . . ?
C59 C64 H64 120.1 . . ?
C59 C64 C63 119.8(2) . . ?
C63 C64 H64 120.1 . . ?
C56 C55 C54 120.4(2) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C1 C6 C5 119.78(19) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C27 121.3(2) . . ?
C27 C24 H24 119.3 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.1(2) . . ?
C38 C37 H37 120.0 . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.8(2) . . ?
C44 C43 H43 119.6 . . ?
C60 C61 H61 119.5 . . ?
C62 C61 C60 120.9(2) . . ?
C62 C61 H61 119.5 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.9(2) . . ?
C39 C38 H38 120.1 . . ?
C40 C39 H39 119.3 . . ?
C38 C39 C40 121.4(2) . . ?
C38 C39 H39 119.3 . . ?
C24 C27 H27 120.2 . . ?
C26 C27 C24 119.7(2) . . ?
C26 C27 H27 120.2 . . ?
C61 C62 H62 120.5 . . ?
C61 C62 C63 119.1(2) . . ?
C63 C62 H62 120.5 . . ?
C64 C63 H63 119.5 . . ?
C62 C63 C64 121.1(3) . . ?
C62 C63 H63 119.5 . . ?
C27 C26 H26 119.8 . . ?
C27 C26 C25 120.5(2) . . ?
C25 C26 H26 119.8 . . ?
C22 C25 H25 119.8 . . ?
C26 C25 C22 120.5(2) . . ?
C26 C25 H25 119.8 . . ?
C43 C44 H44 120.5 . . ?
C43 C44 C45 119.0(2) . . ?
C45 C44 H44 120.5 . . ?
C46 C45 H45 119.5 . . ?
C44 C45 C46 120.9(3) . . ?
C44 C45 H45 119.5 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C3 C2 C1 -178.53(19) . . . . ?
O2 C22 C25 C26 -179.6(2) . . . . ?
N2 C50 C49 C48 176.53(18) . . . . ?
N2 C50 C51 C52 -176.43(19) . . . . ?
N2 C53 C58 C57 179.15(18) . . . . ?
N2 C53 C54 C55 -178.0(2) . . . . ?
N2 C59 C60 C61 -178.5(2) . . . . ?
N2 C59 C64 C63 178.7(2) . . . . ?
C28 C15 C10 C9 2.2(3) . . . . ?
C28 C15 C10 C11 179.94(16) . . . . ?
C28 C15 C16 C17 1.1(3) . . . . ?
C28 C15 C16 C14 178.30(16) . . . . ?
C28 C29 C34 C33 178.14(16) . . . . ?
C28 C29 C30 C31 -178.80(17) . . . . ?
C28 C47 C48 C49 -175.44(17) . . . . ?
C28 C47 C52 C51 175.55(18) . . . . ?
C15 C28 C29 C34 74.2(2) . . . . ?
C15 C28 C29 C30 -107.7(2) . . . . ?
C15 C28 C47 C48 70.7(2) . . . . ?
C15 C28 C47 C52 -108.68(19) . . . . ?
C15 C10 C9 C8 176.69(15) . . . . ?
C15 C10 C11 C14 2.13(18) . . . . ?
C15 C10 C11 C12 -176.63(17) . . . . ?
C15 C16 C17 C20 176.63(16) . . . . ?
C15 C16 C14 C11 2.33(18) . . . . ?
C15 C16 C14 C18 -176.35(17) . . . . ?
C29 C28 C15 C10 6.9(3) . . . . ?
C29 C28 C15 C16 -172.33(14) . . . . ?
C29 C28 C47 C48 -111.39(18) . . . . ?
C29 C28 C47 C52 69.3(2) . . . . ?
C29 C34 C33 C32 0.5(3) . . . . ?
C29 C30 C31 C32 0.9(3) . . . . ?
C10 C15 C16 C17 -178.21(17) . . . . ?
C10 C15 C16 C14 -1.03(17) . . . . ?
C10 C9 C8 C4 -178.86(15) . . . . ?
C10 C9 C8 C13 -0.4(2) . . . . ?
C10 C11 C14 C16 -2.8(2) . . . . ?
C10 C11 C14 C18 175.73(19) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
N1 C32 C33 C34 179.88(17) . . . . ?
N1 C32 C31 C30 179.47(18) . . . . ?
N1 C35 C36 C37 -179.40(19) . . . . ?
N1 C35 C40 C39 -179.7(2) . . . . ?
N1 C41 C42 C43 179.74(19) . . . . ?
N1 C41 C46 C45 -179.4(2) . . . . ?
C16 C15 C10 C9 -178.45(16) . . . . ?
C16 C15 C10 C11 -0.72(17) . . . . ?
C16 C17 C20 C23 179.30(16) . . . . ?
C16 C17 C20 C19 -1.2(3) . . . . ?
C16 C14 C18 C19 -0.7(3) . . . . ?
C47 C28 C15 C10 -175.42(14) . . . . ?
C47 C28 C15 C16 5.4(3) . . . . ?
C47 C28 C29 C34 -103.72(18) . . . . ?
C47 C28 C29 C30 74.4(2) . . . . ?
C47 C48 C49 C50 -0.9(3) . . . . ?
C47 C52 C51 C50 0.7(3) . . . . ?
C9 C10 C11 C14 -179.80(14) . . . . ?
C9 C10 C11 C12 1.4(3) . . . . ?
C9 C8 C4 C3 -64.6(2) . . . . ?
C9 C8 C4 C5 117.2(2) . . . . ?
C9 C8 C13 C12 1.2(3) . . . . ?
C8 C4 C3 O1 0.1(3) . . . . ?
C8 C4 C3 C2 -177.80(17) . . . . ?
C8 C4 C5 C6 179.33(19) . . . . ?
C8 C13 C12 C11 -0.7(3) . . . . ?
C17 C16 C14 C11 179.97(15) . . . . ?
C17 C16 C14 C18 1.3(3) . . . . ?
C17 C20 C23 C22 -66.3(2) . . . . ?
C17 C20 C23 C24 116.5(2) . . . . ?
C17 C20 C19 C18 1.8(3) . . . . ?
C11 C10 C9 C8 -0.9(2) . . . . ?
C11 C14 C18 C19 -179.1(2) . . . . ?
C4 C8 C13 C12 179.65(18) . . . . ?
C4 C3 C2 C1 -0.8(3) . . . . ?
C4 C5 C6 C1 -2.2(4) . . . . ?
C14 C16 C17 C20 -0.3(2) . . . . ?
C14 C11 C12 C13 -179.13(19) . . . . ?
C20 C23 C22 O2 1.4(3) . . . . ?
C20 C23 C22 C25 -177.44(19) . . . . ?
C20 C23 C24 C27 178.2(2) . . . . ?
C20 C19 C18 C14 -0.9(3) . . . . ?
C34 C29 C30 C31 -0.6(3) . . . . ?
C3 C4 C5 C6 1.1(3) . . . . ?
C3 C2 C1 C6 -0.3(3) . . . . ?
C50 N2 C53 C58 -137.0(2) . . . . ?
C50 N2 C53 C54 41.3(3) . . . . ?
C50 N2 C59 C60 36.2(3) . . . . ?
C50 N2 C59 C64 -144.0(2) . . . . ?
C23 C20 C19 C18 -178.7(2) . . . . ?
C23 C22 C25 C26 -0.8(4) . . . . ?
C23 C24 C27 C26 -0.7(4) . . . . ?
C48 C47 C52 C51 -3.8(3) . . . . ?
C53 N2 C50 C49 -126.0(2) . . . . ?
C53 N2 C50 C51 52.9(3) . . . . ?
C53 N2 C59 C60 -154.6(2) . . . . ?
C53 N2 C59 C64 25.2(3) . . . . ?
C53 C58 C57 C56 -1.0(3) . . . . ?
C53 C54 C55 C56 -1.2(3) . . . . ?
C32 N1 C35 C36 46.6(3) . . . . ?
C32 N1 C35 C40 -133.0(2) . . . . ?
C32 N1 C41 C42 33.0(3) . . . . ?
C32 N1 C41 C46 -147.1(2) . . . . ?
C35 N1 C32 C33 -123.3(2) . . . . ?
C35 N1 C32 C31 56.8(3) . . . . ?
C35 N1 C41 C42 -147.7(2) . . . . ?
C35 N1 C41 C46 32.1(3) . . . . ?
C35 C36 C37 C38 -1.6(3) . . . . ?
C35 C40 C39 C38 -0.3(4) . . . . ?
C59 N2 C50 C49 43.6(3) . . . . ?
C59 N2 C50 C51 -137.6(2) . . . . ?
C59 N2 C53 C58 53.4(3) . . . . ?
C59 N2 C53 C54 -128.3(2) . . . . ?
C59 C60 C61 C62 -0.4(4) . . . . ?
C59 C64 C63 C62 -0.1(4) . . . . ?
C33 C32 C31 C30 -0.4(3) . . . . ?
C30 C29 C34 C33 -0.1(3) . . . . ?
C52 C47 C48 C49 3.9(3) . . . . ?
C49 C50 C51 C52 2.4(3) . . . . ?
C13 C8 C4 C3 117.0(2) . . . . ?
C13 C8 C4 C5 -61.2(3) . . . . ?
C41 N1 C32 C33 55.9(3) . . . . ?
C41 N1 C32 C31 -124.0(2) . . . . ?
C41 N1 C35 C36 -132.7(2) . . . . ?
C41 N1 C35 C40 47.7(3) . . . . ?
C41 C42 C43 C44 -1.0(3) . . . . ?
C41 C46 C45 C44 0.4(4) . . . . ?
C2 C1 C6 C5 1.8(3) . . . . ?
C58 C53 C54 C55 0.3(3) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C19 C20 C23 C22 114.2(2) . . . . ?
C19 C20 C23 C24 -63.0(3) . . . . ?
C12 C11 C14 C16 175.82(19) . . . . ?
C12 C11 C14 C18 -5.6(3) . . . . ?
C51 C50 C49 C48 -2.3(3) . . . . ?
C36 C35 C40 C39 0.7(3) . . . . ?
C36 C37 C38 C39 2.1(3) . . . . ?
C5 C4 C3 O1 178.34(18) . . . . ?
C5 C4 C3 C2 0.5(3) . . . . ?
C22 C23 C24 C27 1.0(3) . . . . ?
C57 C56 C55 C54 1.1(3) . . . . ?
C54 C53 C58 C57 0.8(3) . . . . ?
C42 C41 C46 C45 0.4(3) . . . . ?
C42 C43 C44 C45 1.7(4) . . . . ?
C46 C41 C42 C43 -0.1(3) . . . . ?
C40 C35 C36 C37 0.2(3) . . . . ?
C60 C59 C64 C63 -1.5(3) . . . . ?
C60 C61 C62 C63 -1.2(4) . . . . ?
C64 C59 C60 C61 1.7(3) . . . . ?
C55 C56 C57 C58 0.1(3) . . . . ?
C24 C23 C22 O2 178.67(19) . . . . ?
C24 C23 C22 C25 -0.2(3) . . . . ?
C24 C27 C26 C25 -0.3(4) . . . . ?
C37 C38 C39 C40 -1.2(4) . . . . ?
C43 C44 C45 C46 -1.4(4) . . . . ?
C61 C62 C63 C64 1.5(4) . . . . ?
C27 C26 C25 C22 1.1(4) . . . . ?
C7 O1 C3 C4 -171.8(2) . . . . ?
C7 O1 C3 C2 6.0(3) . . . . ?
C21 O2 C22 C23 179.9(3) . . . . ?
C21 O2 C22 C25 -1.3(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 158.6 12.1 ?
2 0.000 0.500 0.500 158.6 12.1 ?
3 0.208 0.250 0.463 7.3 0.4 ?
4 0.208 0.250 0.962 7.3 0.4 ?
5 0.792 0.750 0.038 7.3 0.4 ?
6 0.792 0.750 0.538 7.3 0.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2432609'
loop_
_audit_author_name
_audit_author_address
'Zhao Chen'
;Jiangxi Science and Technology Normal University
China
;
_audit_update_record             
;
2025-03-20 deposited with the CCDC.	2025-06-09 downloaded from the CCDC.
;
_audit_creation_date             2025-03-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H42 N4 O4'
_chemical_formula_sum            'C62 H42 N4 O4'
_chemical_formula_weight         906.99
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   23.7964(7)
_cell_length_b                   14.8763(3)
_cell_length_c                   14.0068(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.9790(10)
_cell_angle_gamma                90
_cell_volume                     4946.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    272(2)
_cell_measurement_theta_max      24.57
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6982
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1400 before and 0.0704 after correction.
The Ratio of minimum to maximum transmission is 0.9363.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            61569
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.298
_diffrn_reflns_theta_min         2.136
_diffrn_ambient_temperature      272.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7376
_reflns_number_total             12290
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         12290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0937P)²+0.1625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1909
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C55(H55), C40(H40), C37(H37), C17(H17), C15(H15), C53(H53), C22(H22),
 C42(H42), C14(H14), C21(H21), C52(H52), C43(H43), C36(H36), C25(H25), C46(H46),
  C49(H49), C33(H33), C18(H18), C35(H35), C1(H1), C24(H24), C5(H5), C48(H48),
 C58(H58), C47(H47), C8(H8), C34(H34), C12(H12), C27(H27), C31(H31), C2(H2),
 C4(H4), C59(H59), C3(H3), C60(H60), C61(H61), C11(H11), C9(H9), C28(H28),
 C29(H29), C10(H10), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N2 N 0.82904(7) 0.81910(10) 0.52996(14) 0.0621(5) Uani 1 1 d . . . . .
N1 N 0.86524(8) 0.26009(11) 0.21130(14) 0.0664(5) Uani 1 1 d . . . . .
C38 C 0.65931(7) 0.50251(9) 0.37040(12) 0.0400(4) Uani 1 1 d . . . . .
N4 N 0.63496(9) 0.73843(13) 0.66155(14) 0.0688(5) Uani 1 1 d . . . . .
C39 C 0.62408(7) 0.42574(10) 0.33291(12) 0.0415(4) Uani 1 1 d . . . . .
C19 C 0.71594(7) 0.50970(10) 0.37143(12) 0.0412(4) Uani 1 1 d . . . . .
C16 C 0.75267(7) 0.44093(10) 0.33009(12) 0.0415(4) Uani 1 1 d . . . . .
C56 C 0.61873(7) 0.56864(10) 0.40552(12) 0.0408(4) Uani 1 1 d . . . . .
N3 N 0.63711(11) 0.25858(14) 0.07199(15) 0.0787(6) Uani 1 1 d . . . . .
C20 C 0.74667(7) 0.58978(10) 0.41288(13) 0.0425(4) Uani 1 1 d . . . . .
C51 C 0.56417(7) 0.53414(11) 0.38952(13) 0.0462(4) Uani 1 1 d . . . . .
C44 C 0.56750(7) 0.44524(10) 0.34553(13) 0.0451(4) Uani 1 1 d . . . . .
O1 O 0.59806(11) 0.30995(12) 0.05886(15) 0.1030(6) Uani 1 1 d . . . . .
C55 C 0.62591(7) 0.65357(10) 0.44689(13) 0.0449(4) Uani 1 1 d . . . . .
H55 H 0.6619 0.6774 0.4584 0.054 Uiso 1 1 calc R U . . .
C54 C 0.57905(8) 0.70248(11) 0.47080(13) 0.0480(4) Uani 1 1 d . . . . .
C41 C 0.59554(8) 0.28335(10) 0.26487(13) 0.0468(4) Uani 1 1 d . . . . .
C40 C 0.63797(7) 0.34397(10) 0.29244(13) 0.0443(4) Uani 1 1 d . . . . .
H40 H 0.6754 0.3300 0.2839 0.053 Uiso 1 1 calc R U . . .
C45 C 0.61072(7) 0.19388(11) 0.22467(14) 0.0480(4) Uani 1 1 d . . . . .
C32 C 0.80761(8) 0.90542(11) 0.50123(14) 0.0520(4) Uani 1 1 d . . . . .
C50 C 0.63191(8) 0.18228(11) 0.13572(15) 0.0528(5) Uani 1 1 d . . . . .
C23 C 0.80202(8) 0.74130(11) 0.49077(15) 0.0522(4) Uani 1 1 d . . . . .
C57 C 0.58513(8) 0.79452(11) 0.51285(15) 0.0506(4) Uani 1 1 d . . . . .
C6 C 0.85898(9) 0.16555(12) 0.22087(14) 0.0559(5) Uani 1 1 d . . . . .
C13 C 0.82579(8) 0.31914(12) 0.25143(14) 0.0527(4) Uani 1 1 d . . . . .
C26 C 0.86788(8) 0.81206(12) 0.61034(16) 0.0565(5) Uani 1 1 d . . . . .
C37 C 0.84488(9) 0.97387(12) 0.48350(15) 0.0577(5) Uani 1 1 d . . . . .
H37 H 0.8835 0.9633 0.4900 0.069 Uiso 1 1 calc R U . . .
C7 C 0.90315(8) 0.29468(14) 0.14763(17) 0.0610(5) Uani 1 1 d . . . . .
C17 C 0.76051(8) 0.44151(12) 0.23351(14) 0.0549(5) Uani 1 1 d . . . . .
H17 H 0.7413 0.4833 0.1940 0.066 Uiso 1 1 calc R U . . .
C62 C 0.61203(8) 0.81238(12) 0.60169(16) 0.0566(5) Uani 1 1 d . . . . .
C15 C 0.78130(9) 0.37661(12) 0.38682(15) 0.0569(5) Uani 1 1 d . . . . .
H15 H 0.7762 0.3744 0.4520 0.068 Uiso 1 1 calc R U . . .
C53 C 0.52516(8) 0.66717(12) 0.45300(16) 0.0588(5) Uani 1 1 d . . . . .
H53 H 0.4940 0.7004 0.4684 0.071 Uiso 1 1 calc R U . . .
C22 C 0.78922(9) 0.67012(13) 0.54796(15) 0.0608(5) Uani 1 1 d . . . . .
H22 H 0.7987 0.6726 0.6134 0.073 Uiso 1 1 calc R U . . .
C42 C 0.53965(8) 0.30331(12) 0.27907(16) 0.0589(5) Uani 1 1 d . . . . .
H42 H 0.5116 0.2617 0.2616 0.071 Uiso 1 1 calc R U . . .
C14 C 0.81720(9) 0.31598(13) 0.34748(15) 0.0607(5) Uani 1 1 d . . . . .
H14 H 0.8356 0.2729 0.3862 0.073 Uiso 1 1 calc R U . . .
C21 C 0.76230(9) 0.59477(12) 0.50874(15) 0.0587(5) Uani 1 1 d . . . . .
H21 H 0.7547 0.5467 0.5482 0.070 Uiso 1 1 calc R U . . .
C52 C 0.51788(8) 0.58295(12) 0.41265(16) 0.0597(5) Uani 1 1 d . . . . .
H52 H 0.4819 0.5593 0.4011 0.072 Uiso 1 1 calc R U . . .
C43 C 0.52546(8) 0.38428(12) 0.31891(16) 0.0592(5) Uani 1 1 d . . . . .
H43 H 0.4880 0.3977 0.3278 0.071 Uiso 1 1 calc R U . . .
C36 C 0.82493(11) 1.05760(13) 0.45626(15) 0.0653(6) Uani 1 1 d . . . . .
H36 H 0.8502 1.1034 0.4449 0.078 Uiso 1 1 calc R U . . .
C25 C 0.75994(10) 0.66117(12) 0.35568(15) 0.0631(5) Uani 1 1 d . . . . .
H25 H 0.7503 0.6589 0.2902 0.076 Uiso 1 1 calc R U . . .
C46 C 0.60596(10) 0.11685(12) 0.27936(16) 0.0648(5) Uani 1 1 d . . . . .
H46 H 0.5926 0.1214 0.3400 0.078 Uiso 1 1 calc R U . . .
C49 C 0.64784(9) 0.09941(13) 0.10232(17) 0.0671(6) Uani 1 1 d . . . . .
H49 H 0.6628 0.0943 0.0430 0.080 Uiso 1 1 calc R U . . .
C33 C 0.75077(9) 0.92217(14) 0.49118(17) 0.0661(6) Uani 1 1 d . . . . .
H33 H 0.7253 0.8768 0.5033 0.079 Uiso 1 1 calc R U . . .
C18 C 0.79650(9) 0.38094(14) 0.19451(15) 0.0615(5) Uani 1 1 d . . . . .
H18 H 0.8010 0.3820 0.1291 0.074 Uiso 1 1 calc R U . . .
C35 C 0.76834(11) 1.07413(14) 0.44572(16) 0.0687(6) Uani 1 1 d . . . . .
H35 H 0.7552 1.1307 0.4270 0.082 Uiso 1 1 calc R U . . .
C1 C 0.80674(10) 0.12554(15) 0.21140(16) 0.0668(6) Uani 1 1 d . . . . .
H1 H 0.7746 0.1603 0.1986 0.080 Uiso 1 1 calc R U . . .
C24 C 0.78730(10) 0.73594(13) 0.39435(16) 0.0686(6) Uani 1 1 d . . . . .
H24 H 0.7959 0.7833 0.3546 0.082 Uiso 1 1 calc R U . . .
O3 O 0.60513(10) 0.68638(16) 0.6919(2) 0.1444(11) Uani 1 1 d . . . . .
C5 C 0.90624(10) 0.11238(14) 0.24021(18) 0.0683(6) Uani 1 1 d . . . . .
H5 H 0.9417 0.1387 0.2485 0.082 Uiso 1 1 calc R U . . .
C48 C 0.64136(10) 0.02507(13) 0.15751(19) 0.0703(6) Uani 1 1 d . . . . .
H48 H 0.6510 -0.0313 0.1352 0.084 Uiso 1 1 calc R U . . .
C58 C 0.56335(10) 0.86824(13) 0.46308(18) 0.0690(6) Uani 1 1 d . . . . .
H58 H 0.5447 0.8600 0.4032 0.083 Uiso 1 1 calc R U . . .
C47 C 0.62072(11) 0.03356(13) 0.24551(19) 0.0725(6) Uani 1 1 d . . . . .
H47 H 0.6165 -0.0172 0.2831 0.087 Uiso 1 1 calc R U . . .
C8 C 0.91634(10) 0.24620(17) 0.06726(17) 0.0717(6) Uani 1 1 d . . . . .
H8 H 0.8996 0.1906 0.0549 0.086 Uiso 1 1 calc R U . . .
C34 C 0.73119(10) 1.00666(16) 0.46299(18) 0.0741(6) Uani 1 1 d . . . . .
H34 H 0.6926 1.0175 0.4558 0.089 Uiso 1 1 calc R U . . .
C12 C 0.92842(10) 0.37698(16) 0.1645(2) 0.0765(7) Uani 1 1 d . . . . .
H12 H 0.9203 0.4103 0.2180 0.092 Uiso 1 1 calc R U . . .
O4 O 0.68521(11) 0.7316(2) 0.6737(2) 0.1454(10) Uani 1 1 d . . . . .
C27 C 0.90738(9) 0.74332(16) 0.6152(2) 0.0799(7) Uani 1 1 d . . . . .
H27 H 0.9092 0.7038 0.5640 0.096 Uiso 1 1 calc R U . . .
C31 C 0.86747(11) 0.87087(17) 0.68520(19) 0.0815(7) Uani 1 1 d . . . . .
H31 H 0.8421 0.9185 0.6825 0.098 Uiso 1 1 calc R U . . .
C2 C 0.80229(12) 0.03197(17) 0.22121(19) 0.0816(7) Uani 1 1 d . . . . .
H2 H 0.7670 0.0048 0.2162 0.098 Uiso 1 1 calc R U . . .
C4 C 0.90067(12) 0.02043(16) 0.2471(2) 0.0819(7) Uani 1 1 d . . . . .
H4 H 0.9326 -0.0151 0.2582 0.098 Uiso 1 1 calc R U . . .
C59 C 0.56878(12) 0.95504(14) 0.5010(2) 0.0818(7) Uani 1 1 d . . . . .
H59 H 0.5540 1.0037 0.4658 0.098 Uiso 1 1 calc R U . . .
O2 O 0.68105(13) 0.26445(18) 0.0321(2) 0.1590(12) Uani 1 1 d . . . . .
C3 C 0.84901(14) -0.01898(16) 0.23787(19) 0.0839(7) Uani 1 1 d . . . . .
H3 H 0.8458 -0.0811 0.2430 0.101 Uiso 1 1 calc R U . . .
C60 C 0.59551(13) 0.96891(15) 0.5891(2) 0.0888(8) Uani 1 1 d . . . . .
H60 H 0.5984 1.0267 0.6144 0.107 Uiso 1 1 calc R U . . .
C61 C 0.61789(12) 0.89795(14) 0.6399(2) 0.0806(7) Uani 1 1 d . . . . .
H61 H 0.6368 0.9068 0.6995 0.097 Uiso 1 1 calc R U . . .
C11 C 0.96619(12) 0.4104(2) 0.1013(3) 0.1008(10) Uani 1 1 d . . . . .
H11 H 0.9829 0.4663 0.1122 0.121 Uiso 1 1 calc R U . . .
C9 C 0.95376(12) 0.2794(2) 0.0061(2) 0.0947(9) Uani 1 1 d . . . . .
H9 H 0.9621 0.2460 -0.0473 0.114 Uiso 1 1 calc R U . . .
C28 C 0.94403(11) 0.7329(2) 0.6952(3) 0.1007(10) Uani 1 1 d . . . . .
H28 H 0.9700 0.6860 0.6981 0.121 Uiso 1 1 calc R U . . .
C29 C 0.94222(13) 0.7913(3) 0.7697(3) 0.1060(11) Uani 1 1 d . . . . .
H29 H 0.9667 0.7842 0.8239 0.127 Uiso 1 1 calc R U . . .
C10 C 0.97860(12) 0.3596(3) 0.0223(3) 0.1089(11) Uani 1 1 d . . . . .
H10 H 1.0041 0.3812 -0.0195 0.131 Uiso 1 1 calc R U . . .
C30 C 0.90435(15) 0.8603(3) 0.7646(2) 0.1095(10) Uani 1 1 d . . . . .
H30 H 0.9034 0.9005 0.8153 0.131 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
N2 C32 1.429(2) . ?
N2 C23 1.416(2) . ?
N2 C26 1.410(3) . ?
N1 C6 1.422(2) . ?
N1 C13 1.429(2) . ?
N1 C7 1.409(3) . ?
C38 C39 1.490(2) . ?
C38 C19 1.351(2) . ?
C38 C56 1.486(2) . ?
N4 C62 1.465(3) . ?
N4 O3 1.152(3) . ?
N4 O4 1.200(3) . ?
C39 C44 1.401(2) . ?
C39 C40 1.391(2) . ?
C19 C16 1.489(2) . ?
C19 C20 1.494(2) . ?
C16 C17 1.378(3) . ?
C16 C15 1.391(2) . ?
C56 C51 1.400(2) . ?
C56 C55 1.396(2) . ?
N3 O1 1.207(3) . ?
N3 C50 1.455(3) . ?
N3 O2 1.223(3) . ?
C20 C21 1.370(3) . ?
C20 C25 1.380(2) . ?
C51 C44 1.463(2) . ?
C51 C52 1.377(2) . ?
C44 C43 1.382(2) . ?
C55 H55 0.9300 . ?
C55 C54 1.392(2) . ?
C54 C57 1.494(2) . ?
C54 C53 1.392(3) . ?
C41 C40 1.388(2) . ?
C41 C45 1.499(2) . ?
C41 C42 1.391(3) . ?
C40 H40 0.9300 . ?
C45 C50 1.387(3) . ?
C45 C46 1.387(3) . ?
C32 C37 1.384(3) . ?
C32 C33 1.373(3) . ?
C50 C49 1.381(3) . ?
C23 C22 1.375(3) . ?
C23 C24 1.374(3) . ?
C57 C62 1.385(3) . ?
C57 C58 1.381(3) . ?
C6 C1 1.376(3) . ?
C6 C5 1.386(3) . ?
C13 C14 1.376(3) . ?
C13 C18 1.375(3) . ?
C26 C27 1.388(3) . ?
C26 C31 1.366(3) . ?
C37 H37 0.9300 . ?
C37 C36 1.378(3) . ?
C7 C8 1.391(3) . ?
C7 C12 1.377(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(3) . ?
C62 C61 1.384(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.383(3) . ?
C53 H53 0.9300 . ?
C53 C52 1.380(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.386(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.379(3) . ?
C14 H14 0.9300 . ?
C21 H21 0.9300 . ?
C52 H52 0.9300 . ?
C43 H43 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.367(3) . ?
C25 H25 0.9300 . ?
C25 C24 1.380(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.381(3) . ?
C49 H49 0.9300 . ?
C49 C48 1.364(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.388(3) . ?
C18 H18 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.370(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.403(3) . ?
C24 H24 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.378(3) . ?
C48 H48 0.9300 . ?
C48 C47 1.364(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.399(3) . ?
C47 H47 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.370(3) . ?
C34 H34 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.395(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.378(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.352(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.360(4) . ?
C59 H59 0.9300 . ?
C59 C60 1.365(4) . ?
C3 H3 0.9300 . ?
C60 H60 0.9300 . ?
C60 C61 1.361(4) . ?
C61 H61 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.388(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.345(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.362(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.365(5) . ?
C10 H10 0.9300 . ?
C30 H30 0.9300 . ?

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
C23 N2 C32 118.79(15) . . ?
C26 N2 C32 119.53(15) . . ?
C26 N2 C23 120.24(15) . . ?
C6 N1 C13 119.68(15) . . ?
C7 N1 C6 119.79(16) . . ?
C7 N1 C13 119.42(16) . . ?
C19 C38 C39 126.92(14) . . ?
C19 C38 C56 127.93(13) . . ?
C56 C38 C39 105.15(13) . . ?
O3 N4 C62 120.1(2) . . ?
O3 N4 O4 121.6(3) . . ?
O4 N4 C62 118.2(2) . . ?
C44 C39 C38 108.60(13) . . ?
C40 C39 C38 132.04(15) . . ?
C40 C39 C44 119.34(14) . . ?
C38 C19 C16 123.62(14) . . ?
C38 C19 C20 121.88(14) . . ?
C16 C19 C20 114.48(14) . . ?
C17 C16 C19 120.03(15) . . ?
C17 C16 C15 118.08(16) . . ?
C15 C16 C19 121.86(16) . . ?
C51 C56 C38 108.73(13) . . ?
C55 C56 C38 132.31(15) . . ?
C55 C56 C51 118.94(15) . . ?
O1 N3 C50 119.4(2) . . ?
O1 N3 O2 124.0(3) . . ?
O2 N3 C50 116.6(3) . . ?
C21 C20 C19 121.08(15) . . ?
C21 C20 C25 118.02(16) . . ?
C25 C20 C19 120.90(16) . . ?
C56 C51 C44 108.79(14) . . ?
C52 C51 C56 121.16(15) . . ?
C52 C51 C44 130.04(16) . . ?
C39 C44 C51 108.71(14) . . ?
C43 C44 C39 120.95(15) . . ?
C43 C44 C51 130.33(16) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 C56 119.75(15) . . ?
C54 C55 H55 120.1 . . ?
C55 C54 C57 121.13(16) . . ?
C55 C54 C53 120.21(15) . . ?
C53 C54 C57 118.64(15) . . ?
C40 C41 C45 119.45(15) . . ?
C40 C41 C42 120.38(15) . . ?
C42 C41 C45 120.08(15) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.51(16) . . ?
C41 C40 H40 120.2 . . ?
C50 C45 C41 124.06(16) . . ?
C50 C45 C46 116.23(16) . . ?
C46 C45 C41 119.66(17) . . ?
C37 C32 N2 119.40(18) . . ?
C33 C32 N2 121.44(17) . . ?
C33 C32 C37 119.16(18) . . ?
C45 C50 N3 120.39(16) . . ?
C49 C50 N3 116.86(19) . . ?
C49 C50 C45 122.74(18) . . ?
C22 C23 N2 121.11(19) . . ?
C24 C23 N2 120.43(17) . . ?
C24 C23 C22 118.46(16) . . ?
C62 C57 C54 123.80(17) . . ?
C58 C57 C54 120.41(19) . . ?
C58 C57 C62 115.79(17) . . ?
C1 C6 N1 121.23(18) . . ?
C1 C6 C5 119.16(19) . . ?
C5 C6 N1 119.61(19) . . ?
C14 C13 N1 120.66(17) . . ?
C18 C13 N1 120.23(18) . . ?
C18 C13 C14 119.10(17) . . ?
C27 C26 N2 119.9(2) . . ?
C31 C26 N2 121.74(19) . . ?
C31 C26 C27 118.4(2) . . ?
C32 C37 H37 119.9 . . ?
C36 C37 C32 120.1(2) . . ?
C36 C37 H37 119.9 . . ?
C8 C7 N1 120.9(2) . . ?
C12 C7 N1 120.5(2) . . ?
C12 C7 C8 118.6(2) . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 120.91(17) . . ?
C18 C17 H17 119.5 . . ?
C57 C62 N4 120.04(15) . . ?
C61 C62 N4 116.5(2) . . ?
C61 C62 C57 123.5(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 C16 120.82(18) . . ?
C14 C15 H15 119.6 . . ?
C54 C53 H53 119.9 . . ?
C52 C53 C54 120.24(17) . . ?
C52 C53 H53 119.9 . . ?
C23 C22 H22 119.8 . . ?
C23 C22 C21 120.47(19) . . ?
C21 C22 H22 119.8 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.52(16) . . ?
C43 C42 H42 119.7 . . ?
C13 C14 C15 120.35(18) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C20 C21 C22 121.26(17) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C51 C52 C53 119.69(17) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C44 C43 H43 120.4 . . ?
C42 C43 C44 119.29(17) . . ?
C42 C43 H43 120.4 . . ?
C37 C36 H36 119.6 . . ?
C35 C36 C37 120.7(2) . . ?
C35 C36 H36 119.6 . . ?
C20 C25 H25 119.6 . . ?
C20 C25 C24 120.86(19) . . ?
C24 C25 H25 119.6 . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.3(2) . . ?
C47 C46 H46 119.4 . . ?
C50 C49 H49 120.4 . . ?
C48 C49 C50 119.2(2) . . ?
C48 C49 H49 120.4 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.1(2) . . ?
C34 C33 H33 119.9 . . ?
C13 C18 C17 120.68(18) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C36 C35 H35 120.3 . . ?
C36 C35 C34 119.5(2) . . ?
C34 C35 H35 120.3 . . ?
C6 C1 H1 120.2 . . ?
C6 C1 C2 119.5(2) . . ?
C2 C1 H1 120.2 . . ?
C23 C24 C25 120.91(18) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 H5 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 C49 119.93(18) . . ?
C47 C48 H48 120.0 . . ?
C57 C58 H58 119.3 . . ?
C57 C58 C59 121.3(2) . . ?
C59 C58 H58 119.3 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.6(2) . . ?
C48 C47 H47 119.7 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(2) . . ?
C35 C34 H34 119.8 . . ?
C7 C12 H12 120.0 . . ?
C7 C12 C11 120.1(3) . . ?
C11 C12 H12 120.0 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
C26 C31 H31 119.7 . . ?
C26 C31 C30 120.6(3) . . ?
C30 C31 H31 119.7 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 H2 119.8 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.8(2) . . ?
C3 C4 H4 119.6 . . ?
C58 C59 H59 119.7 . . ?
C60 C59 C58 120.5(2) . . ?
C60 C59 H59 119.7 . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C59 C60 H60 120.1 . . ?
C61 C60 C59 119.8(2) . . ?
C61 C60 H60 120.1 . . ?
C62 C61 H61 120.5 . . ?
C60 C61 C62 119.1(2) . . ?
C60 C61 H61 120.5 . . ?
C12 C11 H11 120.2 . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 H11 120.2 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.7(3) . . ?
C30 C29 H29 120.1 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 119.9 . . ?
C31 C30 H30 119.7 . . ?
C29 C30 C31 120.7(3) . . ?
C29 C30 H30 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C32 C37 C36 -179.65(19) . . . . ?
N2 C32 C33 C34 -179.9(2) . . . . ?
N2 C23 C22 C21 179.40(19) . . . . ?
N2 C23 C24 C25 -178.7(2) . . . . ?
N2 C26 C27 C28 -177.0(2) . . . . ?
N2 C26 C31 C30 177.3(2) . . . . ?
N1 C6 C1 C2 179.9(2) . . . . ?
N1 C6 C5 C4 -178.3(2) . . . . ?
N1 C13 C14 C15 176.42(19) . . . . ?
N1 C13 C18 C17 -176.54(19) . . . . ?
N1 C7 C8 C9 -179.2(2) . . . . ?
N1 C7 C12 C11 179.6(2) . . . . ?
C38 C39 C44 C51 0.8(2) . . . . ?
C38 C39 C44 C43 -178.49(18) . . . . ?
C38 C39 C40 C41 178.87(17) . . . . ?
C38 C19 C16 C17 83.3(2) . . . . ?
C38 C19 C16 C15 -98.8(2) . . . . ?
C38 C19 C20 C21 85.7(2) . . . . ?
C38 C19 C20 C25 -94.1(2) . . . . ?
C38 C56 C51 C44 0.9(2) . . . . ?
C38 C56 C51 C52 -177.98(18) . . . . ?
C38 C56 C55 C54 178.12(18) . . . . ?
N4 C62 C61 C60 -177.5(2) . . . . ?
C39 C38 C19 C16 2.7(3) . . . . ?
C39 C38 C19 C20 -178.83(16) . . . . ?
C39 C38 C56 C51 -0.38(18) . . . . ?
C39 C38 C56 C55 -179.04(18) . . . . ?
C39 C44 C43 C42 -0.2(3) . . . . ?
C19 C38 C39 C44 179.97(16) . . . . ?
C19 C38 C39 C40 1.3(3) . . . . ?
C19 C38 C56 C51 179.38(17) . . . . ?
C19 C38 C56 C55 0.7(3) . . . . ?
C19 C16 C17 C18 176.93(18) . . . . ?
C19 C16 C15 C14 -177.02(18) . . . . ?
C19 C20 C21 C22 -177.94(18) . . . . ?
C19 C20 C25 C24 178.7(2) . . . . ?
C16 C19 C20 C21 -95.7(2) . . . . ?
C16 C19 C20 C25 84.6(2) . . . . ?
C16 C17 C18 C13 -0.6(3) . . . . ?
C16 C15 C14 C13 0.9(3) . . . . ?
C56 C38 C39 C44 -0.27(18) . . . . ?
C56 C38 C39 C40 -178.94(18) . . . . ?
C56 C38 C19 C16 -177.04(16) . . . . ?
C56 C38 C19 C20 1.5(3) . . . . ?
C56 C51 C44 C39 -1.0(2) . . . . ?
C56 C51 C44 C43 178.1(2) . . . . ?
C56 C51 C52 C53 -0.5(3) . . . . ?
C56 C55 C54 C57 -178.42(17) . . . . ?
C56 C55 C54 C53 -0.4(3) . . . . ?
N3 C50 C49 C48 -177.0(2) . . . . ?
C20 C19 C16 C17 -95.3(2) . . . . ?
C20 C19 C16 C15 82.6(2) . . . . ?
C20 C25 C24 C23 0.0(4) . . . . ?
C51 C56 C55 C54 -0.4(3) . . . . ?
C51 C44 C43 C42 -179.3(2) . . . . ?
C44 C39 C40 C41 0.3(3) . . . . ?
C44 C51 C52 C53 -179.1(2) . . . . ?
O1 N3 C50 C45 -46.9(3) . . . . ?
O1 N3 C50 C49 131.8(2) . . . . ?
C55 C56 C51 C44 179.73(16) . . . . ?
C55 C56 C51 C52 0.9(3) . . . . ?
C55 C54 C57 C62 -65.1(3) . . . . ?
C55 C54 C57 C58 114.9(2) . . . . ?
C55 C54 C53 C52 0.8(3) . . . . ?
C54 C57 C62 N4 -2.0(3) . . . . ?
C54 C57 C62 C61 179.5(2) . . . . ?
C54 C57 C58 C59 -179.7(2) . . . . ?
C54 C53 C52 C51 -0.4(3) . . . . ?
C41 C45 C50 N3 -4.3(3) . . . . ?
C41 C45 C50 C49 177.08(18) . . . . ?
C41 C45 C46 C47 -178.6(2) . . . . ?
C41 C42 C43 C44 -0.6(3) . . . . ?
C40 C39 C44 C51 179.66(16) . . . . ?
C40 C39 C44 C43 0.4(3) . . . . ?
C40 C41 C45 C50 -70.0(3) . . . . ?
C40 C41 C45 C46 107.3(2) . . . . ?
C40 C41 C42 C43 1.3(3) . . . . ?
C45 C41 C40 C39 -177.73(17) . . . . ?
C45 C41 C42 C43 177.9(2) . . . . ?
C45 C50 C49 C48 1.7(3) . . . . ?
C45 C46 C47 C48 1.1(4) . . . . ?
C32 N2 C23 C22 -133.7(2) . . . . ?
C32 N2 C23 C24 45.4(3) . . . . ?
C32 N2 C26 C27 -150.7(2) . . . . ?
C32 N2 C26 C31 30.1(3) . . . . ?
C32 C37 C36 C35 -0.5(3) . . . . ?
C32 C33 C34 C35 -0.5(4) . . . . ?
C50 C45 C46 C47 -1.1(3) . . . . ?
C50 C49 C48 C47 -1.7(4) . . . . ?
C23 N2 C32 C37 -138.8(2) . . . . ?
C23 N2 C32 C33 41.5(3) . . . . ?
C23 N2 C26 C27 43.2(3) . . . . ?
C23 N2 C26 C31 -136.0(2) . . . . ?
C23 C22 C21 C20 -1.4(3) . . . . ?
C57 C54 C53 C52 178.9(2) . . . . ?
C57 C62 C61 C60 1.1(4) . . . . ?
C57 C58 C59 C60 -0.6(4) . . . . ?
C6 N1 C13 C14 57.4(3) . . . . ?
C6 N1 C13 C18 -123.6(2) . . . . ?
C6 N1 C7 C8 27.5(3) . . . . ?
C6 N1 C7 C12 -151.7(2) . . . . ?
C6 C1 C2 C3 -1.4(4) . . . . ?
C6 C5 C4 C3 -1.9(4) . . . . ?
C13 N1 C6 C1 40.3(3) . . . . ?
C13 N1 C6 C5 -139.6(2) . . . . ?
C13 N1 C7 C8 -140.4(2) . . . . ?
C13 N1 C7 C12 40.3(3) . . . . ?
C26 N2 C32 C37 54.8(3) . . . . ?
C26 N2 C32 C33 -124.9(2) . . . . ?
C26 N2 C23 C22 32.6(3) . . . . ?
C26 N2 C23 C24 -148.3(2) . . . . ?
C26 C27 C28 C29 -1.0(4) . . . . ?
C26 C31 C30 C29 0.5(5) . . . . ?
C37 C32 C33 C34 0.4(3) . . . . ?
C37 C36 C35 C34 0.3(3) . . . . ?
C7 N1 C6 C1 -127.6(2) . . . . ?
C7 N1 C6 C5 52.5(3) . . . . ?
C7 N1 C13 C14 -134.6(2) . . . . ?
C7 N1 C13 C18 44.4(3) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C7 C12 C11 C10 -0.8(4) . . . . ?
C17 C16 C15 C14 1.0(3) . . . . ?
C62 C57 C58 C59 0.3(3) . . . . ?
C15 C16 C17 C18 -1.1(3) . . . . ?
C53 C54 C57 C62 116.8(2) . . . . ?
C53 C54 C57 C58 -63.1(3) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C42 C41 C40 C39 -1.2(3) . . . . ?
C42 C41 C45 C50 113.5(2) . . . . ?
C42 C41 C45 C46 -69.3(3) . . . . ?
C14 C13 C18 C17 2.5(3) . . . . ?
C21 C20 C25 C24 -1.1(3) . . . . ?
C52 C51 C44 C39 177.7(2) . . . . ?
C52 C51 C44 C43 -3.1(4) . . . . ?
C36 C35 C34 C33 0.2(4) . . . . ?
C25 C20 C21 C22 1.8(3) . . . . ?
C46 C45 C50 N3 178.36(19) . . . . ?
C46 C45 C50 C49 -0.3(3) . . . . ?
C49 C48 C47 C46 0.3(4) . . . . ?
C33 C32 C37 C36 0.1(3) . . . . ?
C18 C13 C14 C15 -2.6(3) . . . . ?
C1 C6 C5 C4 1.8(3) . . . . ?
C1 C2 C3 C4 1.3(4) . . . . ?
C24 C23 C22 C21 0.2(3) . . . . ?
O3 N4 C62 C57 -65.9(3) . . . . ?
O3 N4 C62 C61 112.8(3) . . . . ?
C5 C6 C1 C2 -0.2(3) . . . . ?
C5 C4 C3 C2 0.4(4) . . . . ?
C58 C57 C62 N4 177.99(19) . . . . ?
C58 C57 C62 C61 -0.6(3) . . . . ?
C58 C59 C60 C61 1.1(4) . . . . ?
C8 C7 C12 C11 0.3(3) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C12 C7 C8 C9 0.1(3) . . . . ?
C12 C11 C10 C9 0.9(4) . . . . ?
O4 N4 C62 C57 110.6(3) . . . . ?
O4 N4 C62 C61 -70.7(3) . . . . ?
C27 C26 C31 C30 -1.9(4) . . . . ?
C27 C28 C29 C30 -0.5(5) . . . . ?
C31 C26 C27 C28 2.2(4) . . . . ?
C59 C60 C61 C62 -1.3(4) . . . . ?
O2 N3 C50 C45 135.6(3) . . . . ?
O2 N3 C50 C49 -45.7(3) . . . . ?
C28 C29 C30 C31 0.8(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 159.8 9.8 ?
2 0.000 0.500 0.500 159.8 9.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
