# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_yu
_database_code_depnum_ccdc_archive 'CCDC 2513205'
loop_
_audit_author_name
_audit_author_address
'Zhihua Zhang'
;Tianjin University
China
;
_audit_update_record             
;
2025-12-04 deposited with the CCDC.	2026-04-24 downloaded from the CCDC.
;
_audit_creation_date             2025-07-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H24 N2 O'
_chemical_formula_sum            'C37 H24 N2 O'
_chemical_formula_weight         512.58
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   21.1022(7)
_cell_length_b                   7.4454(3)
_cell_length_c                   17.2701(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.501(2)
_cell_angle_gamma                90
_cell_volume                     2690.16(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5852
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      67.71
_cell_measurement_theta_min      4.23
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6397
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1381 before and 0.0653 after correction.
The Ratio of minimum to maximum transmission is 0.8494.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26081
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.423
_diffrn_reflns_theta_min         2.112
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3716
_reflns_number_total             4875
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4875
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²+0.3632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1154
_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:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26),
  C27(H27), C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36)
;
_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 0.65850(6) -0.32452(18) 0.36891(8) 0.0400(3) Uani 1 1 d . . . . .
N1 N 0.89605(7) 0.7035(2) 0.62556(8) 0.0282(3) Uani 1 1 d . . . . .
N2 N 0.32830(10) -0.1294(4) -0.17507(12) 0.0761(7) Uani 1 1 d . . . . .
C1 C 0.88062(8) 0.7958(2) 0.69046(9) 0.0278(4) Uani 1 1 d . . . . .
C2 C 0.82820(9) 0.7724(3) 0.73054(10) 0.0367(5) Uani 1 1 d . . . . .
H2 H 0.796800 0.683251 0.715394 0.044 Uiso 1 1 calc R U . . .
C3 C 0.82378(10) 0.8846(3) 0.79342(12) 0.0479(6) Uani 1 1 d . . . . .
H3 H 0.788665 0.871780 0.822261 0.057 Uiso 1 1 calc R U . . .
C4 C 0.86956(11) 1.0158(3) 0.81546(12) 0.0485(6) Uani 1 1 d . . . . .
H4 H 0.865145 1.090438 0.859057 0.058 Uiso 1 1 calc R U . . .
C5 C 0.92118(9) 1.0396(3) 0.77519(10) 0.0373(5) Uani 1 1 d . . . . .
H5 H 0.952126 1.129739 0.790582 0.045 Uiso 1 1 calc R U . . .
C6 C 0.92717(8) 0.9285(2) 0.71129(10) 0.0278(4) Uani 1 1 d . . . . .
C7 C 0.97318(8) 0.9152(2) 0.65644(10) 0.0277(4) Uani 1 1 d . . . . .
C8 C 1.03034(8) 1.0034(3) 0.64865(11) 0.0354(4) Uani 1 1 d . . . . .
H8 H 1.045273 1.098249 0.683095 0.042 Uiso 1 1 calc R U . . .
C9 C 1.06467(9) 0.9504(3) 0.59011(12) 0.0429(5) Uani 1 1 d . . . . .
H9 H 1.104003 1.008285 0.584850 0.051 Uiso 1 1 calc R U . . .
C10 C 1.04283(9) 0.8135(3) 0.53838(12) 0.0429(5) Uani 1 1 d . . . . .
H10 H 1.067402 0.780726 0.498261 0.051 Uiso 1 1 calc R U . . .
C11 C 0.98614(9) 0.7243(3) 0.54420(11) 0.0343(4) Uani 1 1 d . . . . .
H11 H 0.971052 0.631694 0.508680 0.041 Uiso 1 1 calc R U . . .
C12 C 0.95224(8) 0.7761(2) 0.60420(10) 0.0268(4) Uani 1 1 d . . . . .
C13 C 0.86160(8) 0.5536(2) 0.59035(9) 0.0262(4) Uani 1 1 d . . . . .
C14 C 0.82832(8) 0.5706(2) 0.51631(10) 0.0277(4) Uani 1 1 d . . . . .
H14 H 0.829128 0.680611 0.488592 0.033 Uiso 1 1 calc R U . . .
C15 C 0.79383(8) 0.4260(2) 0.48294(9) 0.0270(4) Uani 1 1 d . . . . .
H15 H 0.770461 0.438910 0.432381 0.032 Uiso 1 1 calc R U . . .
C16 C 0.79240(7) 0.2623(2) 0.52129(9) 0.0250(4) Uani 1 1 d . . . . .
C17 C 0.82591(8) 0.2491(3) 0.59628(10) 0.0311(4) Uani 1 1 d . . . . .
H17 H 0.825213 0.139383 0.624263 0.037 Uiso 1 1 calc R U . . .
C18 C 0.86004(9) 0.3931(3) 0.63033(10) 0.0326(4) Uani 1 1 d . . . . .
H18 H 0.882552 0.382000 0.681447 0.039 Uiso 1 1 calc R U . . .
C19 C 0.75714(7) 0.1083(2) 0.48206(9) 0.0243(4) Uani 1 1 d . . . . .
C20 C 0.74927(8) 0.0943(3) 0.40074(10) 0.0292(4) Uani 1 1 d . . . . .
H20 H 0.767818 0.182904 0.371129 0.035 Uiso 1 1 calc R U . . .
C21 C 0.71530(8) -0.0448(3) 0.36219(10) 0.0317(4) Uani 1 1 d . . . . .
H21 H 0.709964 -0.050818 0.306770 0.038 Uiso 1 1 calc R U . . .
C22 C 0.68918(8) -0.1751(3) 0.40523(10) 0.0296(4) Uani 1 1 d . . . . .
C23 C 0.69619(8) -0.1670(3) 0.48576(10) 0.0299(4) Uani 1 1 d . . . . .
H23 H 0.678172 -0.257703 0.514841 0.036 Uiso 1 1 calc R U . . .
C24 C 0.72977(8) -0.0254(2) 0.52389(10) 0.0279(4) Uani 1 1 d . . . . .
H24 H 0.734228 -0.019181 0.579275 0.034 Uiso 1 1 calc R U . . .
C25 C 0.61943(8) -0.2934(3) 0.29882(11) 0.0325(4) Uani 1 1 d . . . . .
C26 C 0.62652(9) -0.4025(3) 0.23606(11) 0.0355(4) Uani 1 1 d . . . . .
H26 H 0.658990 -0.491710 0.240123 0.043 Uiso 1 1 calc R U . . .
C27 C 0.58571(8) -0.3808(3) 0.16680(11) 0.0350(4) Uani 1 1 d . . . . .
H27 H 0.591040 -0.454472 0.123196 0.042 Uiso 1 1 calc R U . . .
C28 C 0.53709(8) -0.2529(2) 0.16017(10) 0.0297(4) Uani 1 1 d . . . . .
C29 C 0.53144(8) -0.1433(3) 0.22477(10) 0.0313(4) Uani 1 1 d . . . . .
H29 H 0.498915 -0.054418 0.221403 0.038 Uiso 1 1 calc R U . . .
C30 C 0.57258(8) -0.1628(3) 0.29341(10) 0.0339(4) Uani 1 1 d . . . . .
H30 H 0.568639 -0.086702 0.336672 0.041 Uiso 1 1 calc R U . . .
C31 C 0.49217(8) -0.2307(2) 0.08706(10) 0.0286(4) Uani 1 1 d . . . . .
C32 C 0.51234(9) -0.2488(3) 0.01345(10) 0.0345(4) Uani 1 1 d . . . . .
H32 H 0.555370 -0.281473 0.009775 0.041 Uiso 1 1 calc R U . . .
C33 C 0.47080(9) -0.2201(3) -0.05378(11) 0.0374(5) Uani 1 1 d . . . . .
H33 H 0.485504 -0.230247 -0.103294 0.045 Uiso 1 1 calc R U . . .
C34 C 0.40741(9) -0.1763(3) -0.04921(10) 0.0335(4) Uani 1 1 d . . . . .
C35 C 0.38615(8) -0.1599(3) 0.02311(11) 0.0339(4) Uani 1 1 d . . . . .
H35 H 0.342838 -0.129761 0.026411 0.041 Uiso 1 1 calc R U . . .
C36 C 0.42803(8) -0.1876(3) 0.09017(11) 0.0324(4) Uani 1 1 d . . . . .
H36 H 0.413055 -0.177267 0.139517 0.039 Uiso 1 1 calc R U . . .
C37 C 0.36322(10) -0.1480(3) -0.11943(13) 0.0470(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C22 1.394(2) . ?
O1 C25 1.392(2) . ?
N1 C1 1.389(2) . ?
N1 C12 1.396(2) . ?
N1 C13 1.424(2) . ?
N2 C37 1.140(3) . ?
C1 C2 1.390(2) . ?
C1 C6 1.407(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(2) . ?
C6 C7 1.446(2) . ?
C7 C8 1.396(2) . ?
C7 C12 1.406(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(2) . ?
C13 C14 1.382(2) . ?
C13 C18 1.383(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(2) . ?
C16 C17 1.396(2) . ?
C16 C19 1.482(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(2) . ?
C19 C24 1.398(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(3) . ?
C22 C23 1.381(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(3) . ?
C25 C30 1.381(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.394(3) . ?
C28 C29 1.400(2) . ?
C28 C31 1.486(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(2) . ?
C31 C36 1.399(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(3) . ?
C34 C35 1.387(3) . ?
C34 C37 1.445(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.378(3) . ?
C36 H36 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
C25 O1 C22 116.49(14) . . ?
C1 N1 C12 108.57(14) . . ?
C1 N1 C13 124.87(14) . . ?
C12 N1 C13 126.47(14) . . ?
N1 C1 C2 128.70(16) . . ?
N1 C1 C6 108.92(15) . . ?
C2 C1 C6 122.36(16) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 C1 117.05(18) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.55(18) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.22(18) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.78(18) . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C7 106.89(15) . . ?
C5 C6 C1 119.03(16) . . ?
C5 C6 C7 134.08(17) . . ?
C8 C7 C6 133.92(17) . . ?
C8 C7 C12 119.21(17) . . ?
C12 C7 C6 106.83(15) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.70(19) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.26(18) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.42(18) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 121.4 . . ?
C10 C11 C12 117.11(19) . . ?
C12 C11 H11 121.4 . . ?
N1 C12 C7 108.79(14) . . ?
C11 C12 N1 128.91(17) . . ?
C11 C12 C7 122.27(16) . . ?
C14 C13 N1 119.54(16) . . ?
C14 C13 C18 119.91(16) . . ?
C18 C13 N1 120.53(15) . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.39(16) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.83(15) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C17 117.68(16) . . ?
C15 C16 C19 120.12(15) . . ?
C17 C16 C19 122.19(16) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.89(17) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.27(16) . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C16 120.28(15) . . ?
C20 C19 C24 117.62(16) . . ?
C24 C19 C16 122.09(15) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.82(16) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.11(16) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 O1 120.87(16) . . ?
C21 C22 C23 120.94(16) . . ?
C23 C22 O1 118.06(16) . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.48(16) . . ?
C24 C23 H23 120.3 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121.03(16) . . ?
C23 C24 H24 119.5 . . ?
C26 C25 O1 118.24(17) . . ?
C26 C25 C30 120.80(17) . . ?
C30 C25 O1 120.88(16) . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.33(18) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.15(17) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C29 118.11(17) . . ?
C27 C28 C31 121.82(16) . . ?
C29 C28 C31 120.08(16) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.87(18) . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 119.71(17) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C28 121.69(15) . . ?
C36 C31 C28 120.41(15) . . ?
C36 C31 C32 117.89(16) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.02(17) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.02(17) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C37 120.47(17) . . ?
C35 C34 C33 119.94(17) . . ?
C35 C34 C37 119.59(17) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.77(17) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 H36 119.3 . . ?
C35 C36 C31 121.33(16) . . ?
C35 C36 H36 119.3 . . ?
N2 C37 C34 178.6(3) . . ?

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 C22 C23 C24 176.25(15) . . . . ?
O1 C25 C26 C27 176.41(16) . . . . ?
O1 C25 C30 C29 -175.37(16) . . . . ?
N1 C1 C2 C3 -179.30(19) . . . . ?
N1 C1 C6 C5 179.60(16) . . . . ?
N1 C1 C6 C7 -0.27(19) . . . . ?
N1 C13 C14 C15 -178.66(14) . . . . ?
N1 C13 C18 C17 179.18(16) . . . . ?
C1 N1 C12 C7 0.51(19) . . . . ?
C1 N1 C12 C11 178.46(18) . . . . ?
C1 N1 C13 C14 112.67(19) . . . . ?
C1 N1 C13 C18 -65.8(2) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C1 C6 C7 C8 -177.01(19) . . . . ?
C1 C6 C7 C12 0.57(19) . . . . ?
C2 C1 C6 C5 0.9(3) . . . . ?
C2 C1 C6 C7 -178.98(17) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C4 C5 C6 C7 179.5(2) . . . . ?
C5 C6 C7 C8 3.1(4) . . . . ?
C5 C6 C7 C12 -179.3(2) . . . . ?
C6 C1 C2 C3 -0.9(3) . . . . ?
C6 C7 C8 C9 176.97(19) . . . . ?
C6 C7 C12 N1 -0.67(19) . . . . ?
C6 C7 C12 C11 -178.78(16) . . . . ?
C7 C8 C9 C10 1.0(3) . . . . ?
C8 C7 C12 N1 177.34(15) . . . . ?
C8 C7 C12 C11 -0.8(3) . . . . ?
C8 C9 C10 C11 -0.6(3) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C10 C11 C12 N1 -176.49(18) . . . . ?
C10 C11 C12 C7 1.2(3) . . . . ?
C12 N1 C1 C2 178.46(19) . . . . ?
C12 N1 C1 C6 -0.1(2) . . . . ?
C12 N1 C13 C14 -71.1(2) . . . . ?
C12 N1 C13 C18 110.4(2) . . . . ?
C12 C7 C8 C9 -0.4(3) . . . . ?
C13 N1 C1 C2 -4.8(3) . . . . ?
C13 N1 C1 C6 176.65(15) . . . . ?
C13 N1 C12 C7 -176.21(16) . . . . ?
C13 N1 C12 C11 1.7(3) . . . . ?
C13 C14 C15 C16 -1.0(2) . . . . ?
C14 C13 C18 C17 0.7(3) . . . . ?
C14 C15 C16 C17 1.6(2) . . . . ?
C14 C15 C16 C19 -177.32(15) . . . . ?
C15 C16 C17 C18 -1.0(2) . . . . ?
C15 C16 C19 C20 27.9(2) . . . . ?
C15 C16 C19 C24 -150.90(16) . . . . ?
C16 C17 C18 C13 -0.1(3) . . . . ?
C16 C19 C20 C21 -178.28(16) . . . . ?
C16 C19 C24 C23 179.07(15) . . . . ?
C17 C16 C19 C20 -150.91(17) . . . . ?
C17 C16 C19 C24 30.2(2) . . . . ?
C18 C13 C14 C15 -0.1(2) . . . . ?
C19 C16 C17 C18 177.86(16) . . . . ?
C19 C20 C21 C22 -1.0(3) . . . . ?
C20 C19 C24 C23 0.2(2) . . . . ?
C20 C21 C22 O1 -175.35(16) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C22 O1 C25 C26 131.39(18) . . . . ?
C22 O1 C25 C30 -51.9(2) . . . . ?
C22 C23 C24 C19 -0.6(3) . . . . ?
C24 C19 C20 C21 0.6(3) . . . . ?
C25 O1 C22 C21 -40.8(2) . . . . ?
C25 O1 C22 C23 143.19(17) . . . . ?
C25 C26 C27 C28 -1.1(3) . . . . ?
C26 C25 C30 C29 1.3(3) . . . . ?
C26 C27 C28 C29 1.6(3) . . . . ?
C26 C27 C28 C31 -178.66(17) . . . . ?
C27 C28 C29 C30 -0.6(3) . . . . ?
C27 C28 C31 C32 -37.1(3) . . . . ?
C27 C28 C31 C36 143.92(19) . . . . ?
C28 C29 C30 C25 -0.8(3) . . . . ?
C28 C31 C32 C33 -177.12(18) . . . . ?
C28 C31 C36 C35 177.59(17) . . . . ?
C29 C28 C31 C32 142.61(18) . . . . ?
C29 C28 C31 C36 -36.3(3) . . . . ?
C30 C25 C26 C27 -0.3(3) . . . . ?
C31 C28 C29 C30 179.62(16) . . . . ?
C31 C32 C33 C34 -1.5(3) . . . . ?
C32 C31 C36 C35 -1.4(3) . . . . ?
C32 C33 C34 C35 0.6(3) . . . . ?
C32 C33 C34 C37 -179.2(2) . . . . ?
C33 C34 C35 C36 -0.1(3) . . . . ?
C34 C35 C36 C31 0.6(3) . . . . ?
C36 C31 C32 C33 1.8(3) . . . . ?
C37 C34 C35 C36 179.68(19) . . . . ?

_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
_database_code_depnum_ccdc_archive 'CCDC 2443853'
loop_
_audit_author_name
_audit_author_address
'ruyu liu'
;Tianjin University
China
;
_audit_update_record             
;
2025-04-15 deposited with the CCDC.	2026-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H20 N2 O'
_chemical_formula_sum            'C31 H20 N2 O'
_chemical_formula_weight         436.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   18.7211(6)
_cell_length_b                   9.7293(3)
_cell_length_c                   11.9442(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.5330(10)
_cell_angle_gamma                90.00
_cell_volume                     2168.75(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8833
_exptl_absorpt_correction_T_max  0.9106
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46138
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         75.00
_reflns_number_total             4415
_reflns_number_gt                4356
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0488P)²+0.9585P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4415
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1008
_refine_ls_wR_factor_gt          0.1005
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.86696(5) 0.60762(8) 0.87595(7) 0.01895(19) Uani 1 1 d . . .
N1 N 0.64586(5) 0.57430(10) 0.09428(8) 0.0151(2) Uani 1 1 d . . .
N2 N 1.01852(6) 0.06976(11) 1.15513(9) 0.0223(2) Uani 1 1 d . . .
C1 C 0.58773(6) 0.65745(11) 0.05879(9) 0.0142(2) Uani 1 1 d . . .
C2 C 0.55931(6) 0.76944(11) 0.11314(9) 0.0161(2) Uani 1 1 d . . .
H2 H 0.5794 0.7995 0.1845 0.019 Uiso 1 1 calc R . .
C3 C 0.50062(6) 0.83516(12) 0.05908(9) 0.0181(2) Uani 1 1 d . . .
H3 H 0.4799 0.9114 0.0943 0.022 Uiso 1 1 calc R . .
C4 C 0.47106(6) 0.79137(12) -0.04670(9) 0.0185(2) Uani 1 1 d . . .
H4 H 0.4302 0.8372 -0.0811 0.022 Uiso 1 1 calc R . .
C5 C 0.50060(6) 0.68250(12) -0.10133(9) 0.0171(2) Uani 1 1 d . . .
H5 H 0.4809 0.6542 -0.1734 0.021 Uiso 1 1 calc R . .
C6 C 0.56005(6) 0.61465(11) -0.04877(9) 0.0149(2) Uani 1 1 d . . .
C7 C 0.60333(6) 0.49987(11) -0.07969(9) 0.0150(2) Uani 1 1 d . . .
C8 C 0.60064(6) 0.41277(12) -0.17294(9) 0.0177(2) Uani 1 1 d . . .
H8 H 0.5660 0.4270 -0.2343 0.021 Uiso 1 1 calc R . .
C9 C 0.64907(6) 0.30565(12) -0.17474(10) 0.0203(2) Uani 1 1 d . . .
H9 H 0.6477 0.2462 -0.2380 0.024 Uiso 1 1 calc R . .
C10 C 0.70016(6) 0.28394(12) -0.08413(10) 0.0200(2) Uani 1 1 d . . .
H10 H 0.7328 0.2094 -0.0870 0.024 Uiso 1 1 calc R . .
C11 C 0.70426(6) 0.36874(12) 0.00972(10) 0.0178(2) Uani 1 1 d . . .
H11 H 0.7389 0.3535 0.0710 0.021 Uiso 1 1 calc R . .
C12 C 0.65545(6) 0.47727(11) 0.01054(9) 0.0149(2) Uani 1 1 d . . .
C13 C 0.67986(6) 0.57487(11) 0.20504(9) 0.0145(2) Uani 1 1 d . . .
C14 C 0.75401(6) 0.57077(12) 0.22432(9) 0.0166(2) Uani 1 1 d . . .
H14 H 0.7831 0.5665 0.1628 0.020 Uiso 1 1 calc R . .
C15 C 0.78571(6) 0.57297(12) 0.33392(9) 0.0164(2) Uani 1 1 d . . .
H15 H 0.8364 0.5680 0.3463 0.020 Uiso 1 1 calc R . .
C16 C 0.74415(6) 0.58238(11) 0.42618(9) 0.0147(2) Uani 1 1 d . . .
C17 C 0.66950(6) 0.58681(11) 0.40470(9) 0.0155(2) Uani 1 1 d . . .
H17 H 0.6401 0.5936 0.4658 0.019 Uiso 1 1 calc R . .
C18 C 0.63772(6) 0.58147(11) 0.29614(9) 0.0154(2) Uani 1 1 d . . .
H18 H 0.5870 0.5823 0.2836 0.019 Uiso 1 1 calc R . .
C19 C 0.77707(6) 0.58708(11) 0.54365(9) 0.0156(2) Uani 1 1 d . . .
C20 C 0.84697(6) 0.63469(12) 0.56829(9) 0.0172(2) Uani 1 1 d . . .
H20 H 0.8742 0.6641 0.5089 0.021 Uiso 1 1 calc R . .
C21 C 0.87741(6) 0.63972(12) 0.67835(10) 0.0177(2) Uani 1 1 d . . .
H21 H 0.9251 0.6718 0.6940 0.021 Uiso 1 1 calc R . .
C22 C 0.83740(6) 0.59736(11) 0.76466(9) 0.0166(2) Uani 1 1 d . . .
C23 C 0.76798(7) 0.55099(13) 0.74369(10) 0.0208(2) Uani 1 1 d . . .
H23 H 0.7408 0.5237 0.8038 0.025 Uiso 1 1 calc R . .
C24 C 0.73840(6) 0.54475(13) 0.63341(10) 0.0200(2) Uani 1 1 d . . .
H24 H 0.6910 0.5111 0.6185 0.024 Uiso 1 1 calc R . .
C25 C 0.89124(6) 0.48944(11) 0.92861(9) 0.0152(2) Uani 1 1 d . . .
C26 C 0.89712(6) 0.36374(12) 0.87428(9) 0.0178(2) Uani 1 1 d . . .
H26 H 0.8807 0.3541 0.7974 0.021 Uiso 1 1 calc R . .
C27 C 0.92726(6) 0.25279(12) 0.93374(10) 0.0185(2) Uani 1 1 d . . .
H27 H 0.9318 0.1667 0.8974 0.022 Uiso 1 1 calc R . .
C28 C 0.95103(6) 0.26734(12) 1.04702(9) 0.0164(2) Uani 1 1 d . . .
C29 C 0.94264(6) 0.39271(12) 1.10167(9) 0.0166(2) Uani 1 1 d . . .
H29 H 0.9576 0.4018 1.1792 0.020 Uiso 1 1 calc R . .
C30 C 0.91260(6) 0.50316(12) 1.04275(9) 0.0160(2) Uani 1 1 d . . .
H30 H 0.9065 0.5883 1.0797 0.019 Uiso 1 1 calc R . .
C31 C 0.98757(6) 0.15585(12) 1.10669(9) 0.0178(2) 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
O1 C25 1.3707(13) . ?
O1 C22 1.4024(13) . ?
N1 C1 1.3947(14) . ?
N1 C12 1.3972(14) . ?
N1 C13 1.4221(13) . ?
N2 C31 1.1486(16) . ?
C1 C2 1.3951(16) . ?
C1 C6 1.4096(15) . ?
C2 C3 1.3860(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.4048(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.3823(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.3993(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.4447(16) . ?
C7 C8 1.3973(15) . ?
C7 C12 1.4128(15) . ?
C8 C9 1.3827(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.4025(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.3891(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.3970(16) . ?
C11 H11 0.9500 . ?
C13 C14 1.3897(16) . ?
C13 C18 1.3950(15) . ?
C14 C15 1.3941(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.4013(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.4015(16) . ?
C16 C19 1.4880(15) . ?
C17 C18 1.3842(15) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.3974(16) . ?
C19 C24 1.4021(16) . ?
C20 C21 1.3916(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.3841(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.3799(17) . ?
C23 C24 1.3892(16) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.3929(16) . ?
C25 C30 1.3965(15) . ?
C26 C27 1.3873(16) . ?
C26 H26 0.9500 . ?
C27 C28 1.3977(15) . ?
C27 H27 0.9500 . ?
C28 C29 1.3981(16) . ?
C28 C31 1.4406(16) . ?
C29 C30 1.3798(16) . ?
C29 H29 0.9500 . ?
C30 H30 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
C25 O1 C22 117.84(8) . . ?
C1 N1 C12 108.40(9) . . ?
C1 N1 C13 124.17(9) . . ?
C12 N1 C13 126.52(9) . . ?
N1 C1 C2 128.95(10) . . ?
N1 C1 C6 109.12(9) . . ?
C2 C1 C6 121.90(10) . . ?
C3 C2 C1 117.45(10) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C2 C3 C4 121.37(11) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 120.87(10) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 118.91(10) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C1 119.45(10) . . ?
C5 C6 C7 133.80(10) . . ?
C1 C6 C7 106.74(9) . . ?
C8 C7 C12 119.53(10) . . ?
C8 C7 C6 133.40(11) . . ?
C12 C7 C6 107.02(9) . . ?
C9 C8 C7 119.16(11) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 120.64(11) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 121.61(11) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 117.40(11) . . ?
C10 C11 H11 121.3 . . ?
C12 C11 H11 121.3 . . ?
C11 C12 N1 129.56(10) . . ?
C11 C12 C7 121.67(10) . . ?
N1 C12 C7 108.71(10) . . ?
C14 C13 C18 119.42(10) . . ?
C14 C13 N1 121.46(10) . . ?
C18 C13 N1 119.12(10) . . ?
C13 C14 C15 120.04(10) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 121.18(10) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 117.76(10) . . ?
C15 C16 C19 121.95(10) . . ?
C17 C16 C19 120.29(10) . . ?
C18 C17 C16 121.25(10) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C13 120.31(10) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C20 C19 C24 117.89(10) . . ?
C20 C19 C16 121.33(10) . . ?
C24 C19 C16 120.77(10) . . ?
C21 C20 C19 121.16(10) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 119.20(10) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C23 C22 C21 121.30(10) . . ?
C23 C22 O1 119.39(10) . . ?
C21 C22 O1 119.25(10) . . ?
C22 C23 C24 119.05(11) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C23 C24 C19 121.40(11) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
O1 C25 C26 123.93(10) . . ?
O1 C25 C30 115.26(10) . . ?
C26 C25 C30 120.77(10) . . ?
C27 C26 C25 119.25(10) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 120.15(10) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C29 120.09(10) . . ?
C27 C28 C31 120.34(10) . . ?
C29 C28 C31 119.49(10) . . ?
C30 C29 C28 119.84(10) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C25 119.82(10) . . ?
C29 C30 H30 120.1 . . ?
C25 C30 H30 120.1 . . ?
N2 C31 C28 177.79(13) . . ?

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
C12 N1 C1 C2 -178.50(11) . . . . ?
C13 N1 C1 C2 11.81(18) . . . . ?
C12 N1 C1 C6 -0.49(12) . . . . ?
C13 N1 C1 C6 -170.19(10) . . . . ?
N1 C1 C2 C3 -179.96(11) . . . . ?
C6 C1 C2 C3 2.26(16) . . . . ?
C1 C2 C3 C4 -0.38(16) . . . . ?
C2 C3 C4 C5 -1.25(17) . . . . ?
C3 C4 C5 C6 0.99(17) . . . . ?
C4 C5 C6 C1 0.84(16) . . . . ?
C4 C5 C6 C7 179.66(11) . . . . ?
N1 C1 C6 C5 179.30(9) . . . . ?
C2 C1 C6 C5 -2.53(16) . . . . ?
N1 C1 C6 C7 0.19(12) . . . . ?
C2 C1 C6 C7 178.36(10) . . . . ?
C5 C6 C7 C8 -1.5(2) . . . . ?
C1 C6 C7 C8 177.45(12) . . . . ?
C5 C6 C7 C12 -178.75(12) . . . . ?
C1 C6 C7 C12 0.19(12) . . . . ?
C12 C7 C8 C9 0.22(16) . . . . ?
C6 C7 C8 C9 -176.77(11) . . . . ?
C7 C8 C9 C10 0.25(17) . . . . ?
C8 C9 C10 C11 -0.31(18) . . . . ?
C9 C10 C11 C12 -0.12(17) . . . . ?
C10 C11 C12 N1 177.59(11) . . . . ?
C10 C11 C12 C7 0.60(16) . . . . ?
C1 N1 C12 C11 -176.68(11) . . . . ?
C13 N1 C12 C11 -7.29(18) . . . . ?
C1 N1 C12 C7 0.61(12) . . . . ?
C13 N1 C12 C7 170.00(10) . . . . ?
C8 C7 C12 C11 -0.66(16) . . . . ?
C6 C7 C12 C11 177.05(10) . . . . ?
C8 C7 C12 N1 -178.21(10) . . . . ?
C6 C7 C12 N1 -0.49(12) . . . . ?
C1 N1 C13 C14 -137.34(11) . . . . ?
C12 N1 C13 C14 54.86(15) . . . . ?
C1 N1 C13 C18 41.83(15) . . . . ?
C12 N1 C13 C18 -125.98(12) . . . . ?
C18 C13 C14 C15 0.14(16) . . . . ?
N1 C13 C14 C15 179.30(10) . . . . ?
C13 C14 C15 C16 -1.44(17) . . . . ?
C14 C15 C16 C17 1.22(16) . . . . ?
C14 C15 C16 C19 -179.01(10) . . . . ?
C15 C16 C17 C18 0.29(16) . . . . ?
C19 C16 C17 C18 -179.48(10) . . . . ?
C16 C17 C18 C13 -1.58(17) . . . . ?
C14 C13 C18 C17 1.35(16) . . . . ?
N1 C13 C18 C17 -177.83(10) . . . . ?
C15 C16 C19 C20 25.00(16) . . . . ?
C17 C16 C19 C20 -155.24(11) . . . . ?
C15 C16 C19 C24 -155.56(11) . . . . ?
C17 C16 C19 C24 24.20(16) . . . . ?
C24 C19 C20 C21 0.14(17) . . . . ?
C16 C19 C20 C21 179.60(10) . . . . ?
C19 C20 C21 C22 -0.33(17) . . . . ?
C20 C21 C22 C23 -0.31(17) . . . . ?
C20 C21 C22 O1 -177.43(10) . . . . ?
C25 O1 C22 C23 79.02(14) . . . . ?
C25 O1 C22 C21 -103.81(12) . . . . ?
C21 C22 C23 C24 1.11(18) . . . . ?
O1 C22 C23 C24 178.23(10) . . . . ?
C22 C23 C24 C19 -1.30(18) . . . . ?
C20 C19 C24 C23 0.68(17) . . . . ?
C16 C19 C24 C23 -178.78(11) . . . . ?
C22 O1 C25 C26 8.89(16) . . . . ?
C22 O1 C25 C30 -173.11(10) . . . . ?
O1 C25 C26 C27 175.31(10) . . . . ?
C30 C25 C26 C27 -2.58(17) . . . . ?
C25 C26 C27 C28 0.33(17) . . . . ?
C26 C27 C28 C29 1.83(17) . . . . ?
C26 C27 C28 C31 -174.97(11) . . . . ?
C27 C28 C29 C30 -1.75(17) . . . . ?
C31 C28 C29 C30 175.08(10) . . . . ?
C28 C29 C30 C25 -0.49(17) . . . . ?
O1 C25 C30 C29 -175.39(10) . . . . ?
C26 C25 C30 C29 2.67(17) . . . . ?
C27 C28 C31 N2 124(3) . . . . ?
C29 C28 C31 N2 -53(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        75.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2513206'
loop_
_audit_author_name
_audit_author_address
'Zhihua Zhang'
;Tianjin University
China
;
_audit_update_record             
;
2025-12-04 deposited with the CCDC.	2026-04-24 downloaded from the CCDC.
;
_audit_creation_date             2025-07-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7311)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H22 N2 O'
_chemical_formula_sum            'C35 H22 N2 O'
_chemical_formula_weight         486.54
_chemical_absolute_configuration ad
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.414(2)
_cell_length_b                   10.7894(18)
_cell_length_c                   37.137(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.503(6)
_cell_angle_gamma                90
_cell_volume                     4905.9(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4748
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      50.44
_cell_measurement_theta_min      4.13
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1165 before and 0.0785 after correction.
The Ratio of minimum to maximum transmission is 0.6764.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_av_unetI/netI     0.1701
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            34419
_diffrn_reflns_point_group_measured_fraction_full 0.888
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.142
_diffrn_reflns_theta_min         2.099
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE MetalJet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Excillum MetalJet'
_diffrn_source_current           3.57
_diffrn_source_power             0.2487933
_diffrn_source_target            'Gallium (Ga) rich alloy'
_diffrn_source_type              'Liquid Metal Source'
_diffrn_source_voltage           69.69
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_full    0.792
_reflns_Friedel_fraction_max     0.756
_reflns_number_gt                7264
_reflns_number_total             16086
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.41 (Bruker, 2024)'
_computing_data_collection       'APEX6 V2024.9-1 (Bruker, 2025)'
_computing_data_reduction        'SAINT V8.41 (Bruker, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Flack x determined using 1979 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.9(8)
_refine_ls_extinction_coef       0.0030(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1371
_refine_ls_number_reflns         16086
_refine_ls_number_restraints     1285
_refine_ls_R_factor_all          0.1916
_refine_ls_R_factor_gt           0.0931
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1503P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2345
_refine_ls_wR_factor_ref         0.2978
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.742(4)
 0.258(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24),
  C26(H26), C27(H27), C29(H29), C31(H31), C32(H32), C34(H34), C37(H37),
 C38(H38), C39(H39), C40(H40), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49),
  C50(H50), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59),
 C61(H61), C62(H62), C64(H64), C66(H66), C67(H67), C69(H69), C75(H75), C76(H76),
  C77(H77), C78(H78), C79(H79), C80(H80), C81(H81), C82(H82), C84(H84),
 C85(H85), C87(H87), C88(H88), C90(H90), C91(H91), C93(H93), C94(H94), C96(H96),
  C98(H98), C99(H99), C101(H101), C103(H103), C104(H104), C110(H110),
 C111(H111), C112(H112), C113(H113), C114(H114), C115(H115), C116(H116),
 C117(H117), C119(H119), C120(H120), C122(H122), C123(H123), C125(H125),
 C126(H126), C128(H128), C129(H129), C131(H131), C133(H133), C134(H134),
 C136(H136), C138(H138), C139(H139)
;
_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 0.5191(9) 0.2657(10) 0.5000(3) 0.073(3) Uani 1 1 d . . . . .
N1 N 1.1406(10) 0.5848(11) 0.6717(4) 0.059(3) Uani 1 1 d . . . . .
N2 N -0.0264(12) 0.6203(16) 0.3478(5) 0.085(5) Uani 1 1 d . . . . .
C1 C 1.2071(12) 0.4913(15) 0.6896(5) 0.058(4) Uani 1 1 d . . . . .
C2 C 1.3098(12) 0.5493(15) 0.7050(4) 0.056(3) Uani 1 1 d . . . . .
C3 C 1.2984(12) 0.6767(14) 0.6975(5) 0.059(4) Uani 1 1 d . . . . .
C4 C 1.3728(14) 0.7782(16) 0.7039(5) 0.069(5) Uani 1 1 d . . . . .
H4 H 1.446527 0.764673 0.714967 0.083 Uiso 1 1 calc R U . . .
C5 C 1.3373(14) 0.8937(16) 0.6942(5) 0.071(5) Uani 1 1 d . . . . .
H5 H 1.386057 0.961311 0.699983 0.086 Uiso 1 1 calc R U . . .
C6 C 1.2339(14) 0.9169(16) 0.6765(5) 0.073(5) Uani 1 1 d . . . . .
H6 H 1.212326 0.999811 0.670453 0.088 Uiso 1 1 calc R U . . .
C7 C 1.1588(15) 0.8197(13) 0.6669(5) 0.065(5) Uani 1 1 d . . . . .
H7 H 1.086736 0.835120 0.654535 0.078 Uiso 1 1 calc R U . . .
C8 C 1.1956(13) 0.6976(14) 0.6766(5) 0.060(4) Uani 1 1 d . . . . .
C9 C 1.3882(14) 0.4739(17) 0.7238(5) 0.070(4) Uani 1 1 d . . . . .
H9 H 1.457376 0.507760 0.733634 0.084 Uiso 1 1 calc R U . . .
C10 C 1.3695(15) 0.3543(17) 0.7284(5) 0.070(4) Uani 1 1 d . . . . .
H10 H 1.424017 0.305493 0.742871 0.084 Uiso 1 1 calc R U . . .
C11 C 1.2713(15) 0.2984(18) 0.7125(5) 0.072(4) Uani 1 1 d . . . . .
H11 H 1.261267 0.212251 0.716053 0.086 Uiso 1 1 calc R U . . .
C12 C 1.1879(15) 0.3659(16) 0.6916(5) 0.066(4) Uani 1 1 d . . . . .
H12 H 1.122496 0.328204 0.679604 0.079 Uiso 1 1 calc R U . . .
C13 C 1.0389(12) 0.5623(15) 0.6477(5) 0.058(4) Uani 1 1 d . . . . .
C14 C 1.0182(11) 0.6191(14) 0.6130(4) 0.055(3) Uani 1 1 d . . . . .
H14 H 1.067352 0.679378 0.606460 0.066 Uiso 1 1 calc R U . . .
C15 C 0.9244(11) 0.5858(13) 0.5881(4) 0.055(3) Uani 1 1 d . . . . .
H15 H 0.909791 0.623785 0.564760 0.066 Uiso 1 1 calc R U . . .
C16 C 0.8517(12) 0.4956(13) 0.5981(4) 0.052(3) Uani 1 1 d . . . . .
C17 C 0.8734(12) 0.4519(15) 0.6331(4) 0.059(4) Uani 1 1 d . . . . .
H17 H 0.822150 0.396544 0.640732 0.071 Uiso 1 1 calc R U . . .
C18 C 0.9645(11) 0.4824(14) 0.6580(4) 0.060(4) Uani 1 1 d . . . . .
H18 H 0.975198 0.448418 0.681963 0.072 Uiso 1 1 calc R U . . .
C19 C 0.7558(12) 0.4582(14) 0.5714(4) 0.053(3) Uani 1 1 d . . . . .
C20 C 0.6647(11) 0.3998(13) 0.5837(5) 0.052(3) Uani 1 1 d . . . . .
H20 H 0.660474 0.397092 0.608986 0.063 Uiso 1 1 calc R U . . .
C21 C 0.5828(13) 0.3474(14) 0.5583(5) 0.058(3) Uani 1 1 d . . . . .
H21 H 0.521166 0.311439 0.566456 0.070 Uiso 1 1 calc R U . . .
C22 C 0.5888(14) 0.3465(14) 0.5227(5) 0.058(3) Uani 1 1 d . . . . .
C23 C 0.6766(14) 0.3962(15) 0.5092(5) 0.066(4) Uani 1 1 d . . . . .
H23 H 0.682068 0.388206 0.484125 0.080 Uiso 1 1 calc R U . . .
C24 C 0.7576(12) 0.4589(14) 0.5333(4) 0.059(3) Uani 1 1 d . . . . .
H24 H 0.813924 0.502029 0.524062 0.071 Uiso 1 1 calc R U . . .
C25 C 0.4379(13) 0.3152(14) 0.4739(5) 0.056(4) Uani 1 1 d . . . . .
C26 C 0.3942(12) 0.2305(14) 0.4464(4) 0.056(3) Uani 1 1 d . . . . .
H26 H 0.422699 0.148826 0.446228 0.067 Uiso 1 1 calc R U . . .
C27 C 0.3095(12) 0.2677(13) 0.4198(4) 0.053(3) Uani 1 1 d . . . . .
H27 H 0.284600 0.214024 0.399836 0.063 Uiso 1 1 calc R U . . .
C28 C 0.2592(12) 0.3843(13) 0.4216(5) 0.056(4) Uani 1 1 d . . . . .
C29 C 0.1728(11) 0.4254(13) 0.3941(5) 0.058(4) Uani 1 1 d . . . . .
H29 H 0.143641 0.370740 0.374882 0.070 Uiso 1 1 calc R U . . .
C30 C 0.1317(12) 0.5417(14) 0.3950(5) 0.064(4) Uani 1 1 d . . . . .
C31 C 0.1716(12) 0.6186(14) 0.4244(5) 0.064(4) Uani 1 1 d . . . . .
H31 H 0.138221 0.697054 0.426211 0.077 Uiso 1 1 calc R U . . .
C32 C 0.2558(12) 0.5855(12) 0.4502(5) 0.061(4) Uani 1 1 d . . . . .
H32 H 0.282059 0.641807 0.469279 0.073 Uiso 1 1 calc R U . . .
C33 C 0.3049(10) 0.4697(12) 0.4493(4) 0.048(3) Uani 1 1 d . . . . .
C34 C 0.3937(12) 0.4299(14) 0.4762(5) 0.059(4) Uani 1 1 d . . . . .
H34 H 0.422041 0.483401 0.495842 0.071 Uiso 1 1 calc R U . . .
C35 C 0.0468(13) 0.5853(15) 0.3686(5) 0.070(4) Uani 1 1 d . . . . .
O2 O 0.0254(8) 0.3909(8) 0.5019(3) 0.068(3) Uani 1 1 d . . . . .
N3 N 0.6426(9) 0.0704(10) 0.6749(4) 0.057(3) Uani 1 1 d . . . . .
N4 N -0.5281(12) 0.0363(15) 0.3518(4) 0.082(5) Uani 1 1 d . . . . .
C36 C 0.7155(13) 0.1623(13) 0.6924(5) 0.054(4) Uani 1 1 d . . . . .
C37 C 0.7032(13) 0.2891(14) 0.6925(5) 0.065(4) Uani 1 1 d . . . . .
H37 H 0.637950 0.327442 0.680666 0.078 Uiso 1 1 calc R U . . .
C38 C 0.7881(14) 0.3581(17) 0.7103(5) 0.072(5) Uani 1 1 d . . . . .
H38 H 0.781384 0.445815 0.709491 0.087 Uiso 1 1 calc R U . . .
C39 C 0.8825(15) 0.3083(17) 0.7293(6) 0.073(5) Uani 1 1 d . . . . .
H39 H 0.938304 0.359721 0.742044 0.088 Uiso 1 1 calc R U . . .
C40 C 0.8940(15) 0.1763(15) 0.7292(5) 0.069(4) Uani 1 1 d . . . . .
H40 H 0.957757 0.137567 0.741947 0.083 Uiso 1 1 calc R U . . .
C41 C 0.8105(13) 0.1069(15) 0.7102(5) 0.065(4) Uani 1 1 d . . . . .
C42 C 0.8001(13) -0.0306(15) 0.7031(5) 0.070(5) Uani 1 1 d . . . . .
C43 C 0.6969(12) -0.0448(14) 0.6826(5) 0.058(4) Uani 1 1 d . . . . .
C44 C 0.6577(15) -0.1640(13) 0.6724(5) 0.063(4) Uani 1 1 d . . . . .
H44 H 0.585993 -0.176243 0.659352 0.076 Uiso 1 1 calc R U . . .
C45 C 0.7268(15) -0.2623(18) 0.6821(5) 0.078(5) Uani 1 1 d . . . . .
H45 H 0.703133 -0.343486 0.674784 0.093 Uiso 1 1 calc R U . . .
C46 C 0.8314(15) -0.2460(17) 0.7025(5) 0.078(5) Uani 1 1 d . . . . .
H46 H 0.877303 -0.315589 0.709038 0.094 Uiso 1 1 calc R U . . .
C47 C 0.8685(14) -0.1249(16) 0.7135(5) 0.070(5) Uani 1 1 d . . . . .
H47 H 0.938627 -0.111442 0.727566 0.084 Uiso 1 1 calc R U . . .
C48 C 0.5442(12) 0.0933(16) 0.6507(5) 0.057(4) Uani 1 1 d . . . . .
C49 C 0.4738(13) 0.1812(13) 0.6600(5) 0.059(4) Uani 1 1 d . . . . .
H49 H 0.489532 0.220263 0.683152 0.071 Uiso 1 1 calc R U . . .
C50 C 0.3798(13) 0.2144(15) 0.6361(5) 0.061(4) Uani 1 1 d . . . . .
H50 H 0.330330 0.272507 0.643544 0.073 Uiso 1 1 calc R U . . .
C51 C 0.3577(12) 0.1619(15) 0.6008(5) 0.058(4) Uani 1 1 d . . . . .
C52 C 0.2647(11) 0.2052(12) 0.5746(5) 0.048(3) Uani 1 1 d . . . . .
C53 C 0.1710(11) 0.2511(13) 0.5858(5) 0.059(3) Uani 1 1 d . . . . .
H53 H 0.161955 0.241892 0.610567 0.070 Uiso 1 1 calc R U . . .
C54 C 0.0902(13) 0.3103(13) 0.5614(6) 0.064(4) Uani 1 1 d . . . . .
H54 H 0.030292 0.347641 0.570131 0.076 Uiso 1 1 calc R U . . .
C55 C 0.0956(13) 0.3154(13) 0.5253(6) 0.059(4) Uani 1 1 d . . . . .
C56 C 0.1809(11) 0.2562(13) 0.5118(5) 0.058(3) Uani 1 1 d . . . . .
H56 H 0.181301 0.250555 0.486256 0.069 Uiso 1 1 calc R U . . .
C57 C 0.2656(11) 0.2057(11) 0.5370(4) 0.048(3) Uani 1 1 d . . . . .
H57 H 0.326374 0.170185 0.528275 0.057 Uiso 1 1 calc R U . . .
C58 C 0.4293(11) 0.0713(13) 0.5932(5) 0.057(4) Uani 1 1 d . . . . .
H58 H 0.413979 0.028193 0.570664 0.069 Uiso 1 1 calc R U . . .
C59 C 0.5210(12) 0.0421(14) 0.6171(4) 0.059(4) Uani 1 1 d . . . . .
H59 H 0.570500 -0.016490 0.609909 0.071 Uiso 1 1 calc R U . . .
C60 C -0.0583(13) 0.3443(14) 0.4767(5) 0.057(4) Uani 1 1 d . . . . .
C61 C -0.1019(12) 0.4274(16) 0.4487(5) 0.066(4) Uani 1 1 d . . . . .
H61 H -0.071646 0.508008 0.447826 0.079 Uiso 1 1 calc R U . . .
C62 C -0.1857(12) 0.3925(14) 0.4235(5) 0.058(4) Uani 1 1 d . . . . .
H62 H -0.213392 0.448583 0.404492 0.069 Uiso 1 1 calc R U . . .
C63 C -0.2351(12) 0.2725(13) 0.4244(4) 0.051(3) Uani 1 1 d . . . . .
C64 C -0.3246(12) 0.2341(15) 0.3979(4) 0.058(4) Uani 1 1 d . . . . .
H64 H -0.352846 0.288621 0.378514 0.070 Uiso 1 1 calc R U . . .
C65 C -0.3715(14) 0.1182(16) 0.3999(5) 0.064(4) Uani 1 1 d . . . . .
C66 C -0.3256(14) 0.0331(16) 0.4298(5) 0.072(5) Uani 1 1 d . . . . .
H66 H -0.355465 -0.047568 0.430924 0.087 Uiso 1 1 calc R U . . .
C67 C -0.2406(12) 0.0703(13) 0.4557(5) 0.059(4) Uani 1 1 d . . . . .
H67 H -0.212943 0.016508 0.475284 0.071 Uiso 1 1 calc R U . . .
C68 C -0.1927(12) 0.1910(12) 0.4533(5) 0.051(3) Uani 1 1 d . . . . .
C69 C -0.1017(12) 0.2285(14) 0.4796(5) 0.058(4) Uani 1 1 d . . . . .
H69 H -0.071680 0.174236 0.498849 0.070 Uiso 1 1 calc R U . . .
C70 C -0.4586(14) 0.0759(15) 0.3729(5) 0.066(4) Uani 1 1 d . . . . .
O3 O 0.5223(9) 0.6193(10) 1.0001(3) 0.067(3) Uani 1 1 d . . . . .
N5 N 0.9753(9) 0.9314(12) 0.8264(4) 0.056(3) Uani 1 1 d . . . . .
N6 N 0.1085(12) 0.9551(17) 1.1509(5) 0.089(5) Uani 1 1 d . . . . .
C71 C 1.0213(13) 0.8328(14) 0.8086(5) 0.056(4) Uani 1 1 d . . . . .
C72 C 1.1067(12) 0.8843(16) 0.7929(5) 0.061(4) Uani 1 1 d . . . . .
C73 C 1.1086(13) 1.0142(16) 0.7988(5) 0.063(4) Uani 1 1 d . . . . .
C74 C 1.0287(12) 1.0412(16) 0.8212(5) 0.055(3) Uani 1 1 d . . . . .
C75 C 1.0074(15) 1.1635(16) 0.8308(5) 0.068(4) Uani 1 1 d . . . . .
H75 H 0.952242 1.181475 0.844998 0.081 Uiso 1 1 calc R U . . .
C76 C 1.0685(14) 1.2556(16) 0.8192(5) 0.068(4) Uani 1 1 d . . . . .
H76 H 1.053212 1.339758 0.823907 0.082 Uiso 1 1 calc R U . . .
C77 C 1.1532(14) 1.2260(18) 0.8005(5) 0.068(4) Uani 1 1 d . . . . .
H77 H 1.197111 1.291877 0.794076 0.081 Uiso 1 1 calc R U . . .
C78 C 1.1774(13) 1.1089(16) 0.7907(5) 0.067(4) Uani 1 1 d . . . . .
H78 H 1.238350 1.092380 0.778996 0.080 Uiso 1 1 calc R U . . .
C79 C 1.1647(15) 0.8059(16) 0.7718(5) 0.070(4) Uani 1 1 d . . . . .
H79 H 1.221477 0.836572 0.759890 0.084 Uiso 1 1 calc R U . . .
C80 C 1.1344(15) 0.6865(16) 0.7697(6) 0.070(4) Uani 1 1 d . . . . .
H80 H 1.170196 0.633919 0.754871 0.084 Uiso 1 1 calc R U . . .
C81 C 1.0567(14) 0.6332(18) 0.7868(5) 0.071(4) Uani 1 1 d . . . . .
H81 H 1.043817 0.546452 0.785092 0.086 Uiso 1 1 calc R U . . .
C82 C 0.9970(14) 0.7073(15) 0.8068(5) 0.067(4) Uani 1 1 d . . . . .
H82 H 0.941768 0.673463 0.818802 0.080 Uiso 1 1 calc R U . . .
C83 C 0.8967(13) 0.9106(16) 0.8512(5) 0.058(4) Uani 1 1 d . . . . .
C84 C 0.9129(11) 0.9635(15) 0.8854(4) 0.056(3) Uani 1 1 d . . . . .
H84 H 0.971711 1.019714 0.892133 0.068 Uiso 1 1 calc R U . . .
C85 C 0.8445(11) 0.9355(14) 0.9101(4) 0.054(3) Uani 1 1 d . . . . .
H85 H 0.854667 0.975319 0.933240 0.065 Uiso 1 1 calc R U . . .
C86 C 0.7586(13) 0.8472(14) 0.9012(5) 0.052(3) Uani 1 1 d . . . . .
C87 C 0.7426(13) 0.8051(15) 0.8662(4) 0.057(4) Uani 1 1 d . . . . .
H87 H 0.681272 0.753072 0.858683 0.069 Uiso 1 1 calc R U . . .
C88 C 0.8086(13) 0.8321(14) 0.8408(5) 0.055(4) Uani 1 1 d . . . . .
H88 H 0.794104 0.798023 0.816886 0.066 Uiso 1 1 calc R U . . .
C89 C 0.6869(13) 0.8076(13) 0.9278(5) 0.049(3) Uani 1 1 d . . . . .
C90 C 0.7269(13) 0.8071(14) 0.9649(5) 0.054(3) Uani 1 1 d . . . . .
H90 H 0.795845 0.844213 0.973432 0.065 Uiso 1 1 calc R U . . .
C91 C 0.6687(13) 0.7535(13) 0.9903(5) 0.056(3) Uani 1 1 d . . . . .
H91 H 0.696124 0.755337 1.015715 0.067 Uiso 1 1 calc R U . . .
C92 C 0.5717(14) 0.6990(14) 0.9770(5) 0.060(4) Uani 1 1 d . . . . .
C93 C 0.5269(14) 0.6995(14) 0.9403(5) 0.062(4) Uani 1 1 d . . . . .
H93 H 0.458796 0.660349 0.931963 0.074 Uiso 1 1 calc R U . . .
C94 C 0.5840(11) 0.7590(13) 0.9158(4) 0.054(3) Uani 1 1 d . . . . .
H94 H 0.551990 0.766150 0.890805 0.065 Uiso 1 1 calc R U . . .
C95 C 0.4632(13) 0.6714(13) 1.0252(5) 0.052(3) Uani 1 1 d . . . . .
C96 C 0.4185(12) 0.7861(14) 1.0227(4) 0.053(3) Uani 1 1 d . . . . .
H96 H 0.429620 0.841168 1.003639 0.064 Uiso 1 1 calc R U . . .
C97 C 0.3549(13) 0.8213(12) 1.0490(4) 0.049(3) Uani 1 1 d . . . . .
C98 C 0.3040(11) 0.9404(13) 1.0481(5) 0.058(4) Uani 1 1 d . . . . .
H98 H 0.312292 0.997127 1.029217 0.070 Uiso 1 1 calc R U . . .
C99 C 0.2422(12) 0.9741(14) 1.0747(5) 0.063(4) Uani 1 1 d . . . . .
H99 H 0.209813 1.053990 1.074199 0.076 Uiso 1 1 calc R U . . .
C100 C 0.2281(13) 0.8897(15) 1.1023(5) 0.063(4) Uani 1 1 d . . . . .
C101 C 0.2729(13) 0.7691(15) 1.1030(4) 0.058(4) Uani 1 1 d . . . . .
H101 H 0.258574 0.711426 1.120985 0.070 Uiso 1 1 calc R U . . .
C102 C 0.3376(13) 0.7348(14) 1.0778(4) 0.056(4) Uani 1 1 d . . . . .
C103 C 0.3868(11) 0.6160(14) 1.0785(4) 0.050(3) Uani 1 1 d . . . . .
H103 H 0.375424 0.557868 1.096681 0.059 Uiso 1 1 calc R U . . .
C104 C 0.4513(11) 0.5842(13) 1.0529(4) 0.053(3) Uani 1 1 d . . . . .
H104 H 0.486694 0.505930 1.053776 0.063 Uiso 1 1 calc R U . . .
C105 C 0.1651(13) 0.9255(14) 1.1297(5) 0.065(4) Uani 1 1 d . . . . .
O4 O 1.0214(9) 0.7456(9) 0.9995(3) 0.066(3) Uani 1 1 d . . . . .
N7 N 1.4733(10) 0.4256(12) 0.8277(4) 0.061(3) Uani 1 1 d . . . . .
N8 N 0.6161(13) 0.3909(13) 1.1497(4) 0.073(4) Uani 1 1 d . . . . .
C106 C 1.5243(13) 0.5244(15) 0.8110(4) 0.057(4) Uani 1 1 d . . . . .
C107 C 1.6093(14) 0.4715(17) 0.7956(5) 0.065(4) Uani 1 1 d . . . . .
C108 C 1.6130(13) 0.3398(14) 0.8025(5) 0.053(3) Uani 1 1 d . . . . .
C109 C 1.5234(13) 0.3160(15) 0.8215(4) 0.054(3) Uani 1 1 d . . . . .
C110 C 1.4945(15) 0.1970(15) 0.8301(5) 0.067(4) Uani 1 1 d . . . . .
H110 H 1.434926 0.182261 0.842642 0.080 Uiso 1 1 calc R U . . .
C111 C 1.5566(16) 0.0992(18) 0.8196(5) 0.080(5) Uani 1 1 d . . . . .
H111 H 1.538295 0.016453 0.824893 0.096 Uiso 1 1 calc R U . . .
C112 C 1.6456(17) 0.1205(19) 0.8013(6) 0.086(6) Uani 1 1 d . . . . .
H112 H 1.688536 0.052979 0.795262 0.104 Uiso 1 1 calc R U . . .
C113 C 1.6696(16) 0.2374(17) 0.7923(5) 0.072(4) Uani 1 1 d . . . . .
H113 H 1.726768 0.250353 0.778561 0.086 Uiso 1 1 calc R U . . .
C114 C 1.6691(13) 0.5471(17) 0.7759(5) 0.067(4) Uani 1 1 d . . . . .
H114 H 1.725336 0.511698 0.764700 0.080 Uiso 1 1 calc R U . . .
C115 C 1.6483(16) 0.6758(16) 0.7723(5) 0.072(5) Uani 1 1 d . . . . .
H115 H 1.689605 0.728198 0.759135 0.086 Uiso 1 1 calc R U . . .
C116 C 1.5647(15) 0.7211(18) 0.7888(4) 0.067(4) Uani 1 1 d . . . . .
H116 H 1.548994 0.807278 0.786925 0.080 Uiso 1 1 calc R U . . .
C117 C 1.5028(14) 0.6477(15) 0.8079(5) 0.063(4) Uani 1 1 d . . . . .
H117 H 1.445719 0.682921 0.818711 0.076 Uiso 1 1 calc R U . . .
C118 C 1.3973(11) 0.4461(17) 0.8510(5) 0.060(4) Uani 1 1 d . . . . .
C119 C 1.4103(12) 0.3936(15) 0.8862(5) 0.059(4) Uani 1 1 d . . . . .
H119 H 1.466689 0.335091 0.893760 0.071 Uiso 1 1 calc R U . . .
C120 C 1.3401(13) 0.4284(15) 0.9096(5) 0.063(4) Uani 1 1 d . . . . .
H120 H 1.351652 0.394029 0.933499 0.076 Uiso 1 1 calc R U . . .
C121 C 1.2543(11) 0.5097(12) 0.9006(5) 0.049(3) Uani 1 1 d . . . . .
C122 C 1.2398(11) 0.5598(16) 0.8649(5) 0.061(4) Uani 1 1 d . . . . .
H122 H 1.181652 0.616199 0.857446 0.073 Uiso 1 1 calc R U . . .
C123 C 1.3084(11) 0.5284(16) 0.8406(5) 0.061(4) Uani 1 1 d . . . . .
H123 H 1.295971 0.562197 0.816617 0.074 Uiso 1 1 calc R U . . .
C124 C 1.1869(12) 0.5592(14) 0.9267(5) 0.055(3) Uani 1 1 d . . . . .
C125 C 1.0843(12) 0.6111(14) 0.9151(5) 0.058(4) Uani 1 1 d . . . . .
H125 H 1.054579 0.611490 0.889855 0.070 Uiso 1 1 calc R U . . .
C126 C 1.0250(13) 0.6621(13) 0.9399(5) 0.055(3) Uani 1 1 d . . . . .
H126 H 0.954250 0.694698 0.931542 0.066 Uiso 1 1 calc R U . . .
C127 C 1.0674(13) 0.6663(14) 0.9768(5) 0.056(3) Uani 1 1 d . . . . .
C128 C 1.1682(13) 0.6126(14) 0.9891(5) 0.064(4) Uani 1 1 d . . . . .
H128 H 1.198503 0.614067 1.014289 0.077 Uiso 1 1 calc R U . . .
C129 C 1.2237(11) 0.5574(12) 0.9645(4) 0.050(3) Uani 1 1 d . . . . .
H129 H 1.290207 0.515869 0.973454 0.060 Uiso 1 1 calc R U . . .
C130 C 0.9653(13) 0.6980(13) 1.0250(5) 0.058(4) Uani 1 1 d . . . . .
C131 C 0.9173(11) 0.5831(12) 1.0229(5) 0.049(3) Uani 1 1 d . . . . .
H131 H 0.928645 0.528408 1.003795 0.059 Uiso 1 1 calc R U . . .
C132 C 0.8509(11) 0.5438(13) 1.0486(5) 0.054(3) Uani 1 1 d . . . . .
C133 C 0.8025(12) 0.4290(13) 1.0475(5) 0.055(3) Uani 1 1 d . . . . .
H133 H 0.810418 0.375338 1.027787 0.066 Uiso 1 1 calc R U . . .
C134 C 0.7434(12) 0.3873(14) 1.0731(5) 0.059(4) Uani 1 1 d . . . . .
H134 H 0.713588 0.306055 1.071904 0.070 Uiso 1 1 calc R U . . .
C135 C 0.7284(12) 0.4712(13) 1.1018(5) 0.055(3) Uani 1 1 d . . . . .
C136 C 0.7721(12) 0.5844(12) 1.1030(5) 0.054(3) Uani 1 1 d . . . . .
H136 H 0.759233 0.640654 1.121527 0.065 Uiso 1 1 calc R U . . .
C137 C 0.8383(11) 0.6224(14) 1.0768(5) 0.049(3) Uani 1 1 d . . . . .
C138 C 0.8876(12) 0.7421(14) 1.0782(5) 0.058(4) Uani 1 1 d . . . . .
H138 H 0.878976 0.796865 1.097530 0.069 Uiso 1 1 calc R U . . .
C139 C 0.9455(12) 0.7788(13) 1.0529(5) 0.054(3) Uani 1 1 d . . . . .
H139 H 0.973902 0.860705 1.053784 0.065 Uiso 1 1 calc R U . . .
C140 C 0.6663(15) 0.4269(17) 1.1290(5) 0.071(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C22 1.407(19) . ?
O1 C25 1.385(19) . ?
N1 C1 1.399(19) . ?
N1 C8 1.392(18) . ?
N1 C13 1.442(19) . ?
N2 C35 1.15(2) . ?
C1 C2 1.45(2) . ?
C1 C12 1.38(2) . ?
C2 C3 1.41(2) . ?
C2 C9 1.37(2) . ?
C3 C4 1.43(2) . ?
C3 C8 1.40(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.35(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.37(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.41(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.42(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.33(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.40(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.39(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.41(2) . ?
C13 C18 1.36(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.41(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.42(2) . ?
C16 C17 1.37(2) . ?
C16 C19 1.47(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.38(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.43(2) . ?
C19 C24 1.42(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.39(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.34(2) . ?
C22 C23 1.38(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.40(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.41(2) . ?
C25 C34 1.36(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.38(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.41(2) . ?
C28 C29 1.42(2) . ?
C28 C33 1.43(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.36(2) . ?
C30 C31 1.40(2) . ?
C30 C35 1.40(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.34(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(19) . ?
C33 C34 1.43(2) . ?
C34 H34 0.9500 . ?
O2 C55 1.389(18) . ?
O2 C60 1.372(19) . ?
N3 C36 1.424(18) . ?
N3 C43 1.420(18) . ?
N3 C48 1.414(19) . ?
N4 C70 1.148(19) . ?
C36 C37 1.377(19) . ?
C36 C41 1.39(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.37(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.37(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.43(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.37(2) . ?
C41 C42 1.51(2) . ?
C42 C43 1.39(2) . ?
C42 C47 1.34(2) . ?
C43 C44 1.40(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.37(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.40(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.42(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.37(2) . ?
C48 C59 1.35(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.39(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.41(2) . ?
C51 C52 1.46(2) . ?
C51 C58 1.38(2) . ?
C52 C53 1.390(19) . ?
C52 C57 1.40(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.39(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.35(2) . ?
C55 C56 1.40(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.40(2) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.36(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.41(2) . ?
C60 C69 1.37(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.33(2) . ?
C62 H62 0.9500 . ?
C62 C63 1.44(2) . ?
C63 C64 1.42(2) . ?
C63 C68 1.42(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.39(2) . ?
C65 C66 1.48(2) . ?
C65 C70 1.42(2) . ?
C66 H66 0.9500 . ?
C66 C67 1.37(2) . ?
C67 H67 0.9500 . ?
C67 C68 1.440(19) . ?
C68 C69 1.43(2) . ?
C69 H69 0.9500 . ?
O3 C92 1.42(2) . ?
O3 C95 1.397(19) . ?
N5 C71 1.421(19) . ?
N5 C74 1.386(19) . ?
N5 C83 1.46(2) . ?
N6 C105 1.18(2) . ?
C71 C72 1.40(2) . ?
C71 C82 1.39(2) . ?
C72 C73 1.42(2) . ?
C72 C79 1.43(2) . ?
C73 C74 1.43(2) . ?
C73 C78 1.40(2) . ?
C74 C75 1.40(2) . ?
C75 H75 0.9500 . ?
C75 C76 1.36(2) . ?
C76 H76 0.9500 . ?
C76 C77 1.39(2) . ?
C77 H77 0.9500 . ?
C77 C78 1.36(3) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C79 C80 1.34(2) . ?
C80 H80 0.9500 . ?
C80 C81 1.37(2) . ?
C81 H81 0.9500 . ?
C81 C82 1.39(2) . ?
C82 H82 0.9500 . ?
C83 C84 1.38(2) . ?
C83 C88 1.39(2) . ?
C84 H84 0.9500 . ?
C84 C85 1.383(19) . ?
C85 H85 0.9500 . ?
C85 C86 1.43(2) . ?
C86 C87 1.36(2) . ?
C86 C89 1.50(2) . ?
C87 H87 0.9500 . ?
C87 C88 1.38(2) . ?
C88 H88 0.9500 . ?
C89 C90 1.39(2) . ?
C89 C94 1.38(2) . ?
C90 H90 0.9500 . ?
C90 C91 1.40(2) . ?
C91 H91 0.9500 . ?
C91 C92 1.36(2) . ?
C92 C93 1.38(2) . ?
C93 H93 0.9500 . ?
C93 C94 1.40(2) . ?
C94 H94 0.9500 . ?
C95 C96 1.35(2) . ?
C95 C104 1.42(2) . ?
C96 H96 0.9500 . ?
C96 C97 1.41(2) . ?
C97 C98 1.429(19) . ?
C97 C102 1.46(2) . ?
C98 H98 0.9500 . ?
C98 C99 1.40(2) . ?
C99 H99 0.9500 . ?
C99 C100 1.40(2) . ?
C100 C101 1.41(2) . ?
C100 C105 1.44(2) . ?
C101 H101 0.9500 . ?
C101 C102 1.38(2) . ?
C102 C103 1.42(2) . ?
C103 H103 0.9500 . ?
C103 C104 1.38(2) . ?
C104 H104 0.9500 . ?
O4 C127 1.387(19) . ?
O4 C130 1.367(19) . ?
N7 C106 1.43(2) . ?
N7 C109 1.372(19) . ?
N7 C118 1.40(2) . ?
N8 C140 1.13(2) . ?
C106 C107 1.40(2) . ?
C106 C117 1.36(2) . ?
C107 C108 1.44(2) . ?
C107 C114 1.39(2) . ?
C108 C109 1.44(2) . ?
C108 C113 1.40(2) . ?
C109 C110 1.38(2) . ?
C110 H110 0.9500 . ?
C110 C111 1.40(2) . ?
C111 H111 0.9500 . ?
C111 C112 1.41(3) . ?
C112 H112 0.9500 . ?
C112 C113 1.35(3) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C114 C115 1.41(2) . ?
C115 H115 0.9500 . ?
C115 C116 1.38(2) . ?
C116 H116 0.9500 . ?
C116 C117 1.38(2) . ?
C117 H117 0.9500 . ?
C118 C119 1.41(2) . ?
C118 C123 1.42(2) . ?
C119 H119 0.9500 . ?
C119 C120 1.38(2) . ?
C120 H120 0.9500 . ?
C120 C121 1.38(2) . ?
C121 C122 1.42(2) . ?
C121 C124 1.48(2) . ?
C122 H122 0.9500 . ?
C122 C123 1.38(2) . ?
C123 H123 0.9500 . ?
C124 C125 1.39(2) . ?
C124 C129 1.40(2) . ?
C125 H125 0.9500 . ?
C125 C126 1.39(2) . ?
C126 H126 0.9500 . ?
C126 C127 1.38(2) . ?
C127 C128 1.39(2) . ?
C128 H128 0.9500 . ?
C128 C129 1.37(2) . ?
C129 H129 0.9500 . ?
C130 C131 1.372(19) . ?
C130 C139 1.41(2) . ?
C131 H131 0.9500 . ?
C131 C132 1.42(2) . ?
C132 C133 1.37(2) . ?
C132 C137 1.38(2) . ?
C133 H133 0.9500 . ?
C133 C134 1.37(2) . ?
C134 H134 0.9500 . ?
C134 C135 1.43(2) . ?
C135 C136 1.335(19) . ?
C135 C140 1.45(2) . ?
C136 H136 0.9500 . ?
C136 C137 1.43(2) . ?
C137 C138 1.43(2) . ?
C138 H138 0.9500 . ?
C138 C139 1.33(2) . ?
C139 H139 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
C25 O1 C22 119.0(11) . . ?
C1 N1 C13 124.0(13) . . ?
C8 N1 C1 109.3(12) . . ?
C8 N1 C13 126.1(13) . . ?
N1 C1 C2 106.7(13) . . ?
C12 C1 N1 129.8(15) . . ?
C12 C1 C2 123.4(15) . . ?
C3 C2 C1 106.9(14) . . ?
C9 C2 C1 116.7(15) . . ?
C9 C2 C3 136.3(16) . . ?
C2 C3 C4 132.5(15) . . ?
C8 C3 C2 108.7(14) . . ?
C8 C3 C4 118.4(15) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.3(16) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.5(17) . . ?
C6 C5 H5 118.7 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.0(16) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 121.5 . . ?
C6 C7 C8 117.0(16) . . ?
C8 C7 H7 121.5 . . ?
N1 C8 C3 108.3(14) . . ?
N1 C8 C7 130.3(15) . . ?
C3 C8 C7 121.1(15) . . ?
C2 C9 H9 119.3 . . ?
C10 C9 C2 121.4(18) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(18) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.7(19) . . ?
C12 C11 H11 119.1 . . ?
C1 C12 C11 115.1(17) . . ?
C1 C12 H12 122.5 . . ?
C11 C12 H12 122.5 . . ?
C14 C13 N1 120.0(14) . . ?
C18 C13 N1 119.9(15) . . ?
C18 C13 C14 120.1(15) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(14) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.9(15) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C19 119.5(14) . . ?
C17 C16 C15 116.8(14) . . ?
C17 C16 C19 123.7(14) . . ?
C16 C17 H17 117.7 . . ?
C16 C17 C18 124.6(15) . . ?
C18 C17 H17 117.7 . . ?
C13 C18 C17 118.7(16) . . ?
C13 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C20 C19 C16 119.9(14) . . ?
C24 C19 C16 121.6(14) . . ?
C24 C19 C20 117.6(14) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.5(16) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.3(17) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 O1 117.9(16) . . ?
C21 C22 C23 122.1(17) . . ?
C23 C22 O1 117.9(16) . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.8(17) . . ?
C24 C23 H23 120.6 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.3(15) . . ?
C23 C24 H24 119.8 . . ?
O1 C25 C26 113.9(13) . . ?
C34 C25 O1 124.0(15) . . ?
C34 C25 C26 121.7(15) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.1(14) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.0(15) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C29 122.0(15) . . ?
C27 C28 C33 119.0(14) . . ?
C29 C28 C33 118.6(13) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(15) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C31 118.8(16) . . ?
C29 C30 C35 122.5(16) . . ?
C31 C30 C35 118.6(15) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 C30 122.3(15) . . ?
C32 C31 H31 118.9 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.9(16) . . ?
C33 C32 H32 119.6 . . ?
C28 C33 C34 118.7(13) . . ?
C32 C33 C28 118.2(14) . . ?
C32 C33 C34 122.9(15) . . ?
C25 C34 C33 120.0(15) . . ?
C25 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
N2 C35 C30 177(2) . . ?
C60 O2 C55 122.5(11) . . ?
C43 N3 C36 105.9(12) . . ?
C48 N3 C36 125.8(13) . . ?
C48 N3 C43 127.7(13) . . ?
C37 C36 N3 129.2(15) . . ?
C37 C36 C41 120.8(15) . . ?
C41 C36 N3 110.1(13) . . ?
C36 C37 H37 121.1 . . ?
C38 C37 C36 117.7(17) . . ?
C38 C37 H37 121.1 . . ?
C37 C38 H38 118.0 . . ?
C37 C38 C39 124.0(18) . . ?
C39 C38 H38 118.0 . . ?
C38 C39 H39 121.2 . . ?
C38 C39 C40 117.7(18) . . ?
C40 C39 H39 121.2 . . ?
C39 C40 H40 120.8 . . ?
C41 C40 C39 118.5(17) . . ?
C41 C40 H40 120.8 . . ?
C36 C41 C42 107.4(14) . . ?
C40 C41 C36 121.3(15) . . ?
C40 C41 C42 131.4(15) . . ?
C43 C42 C41 104.4(13) . . ?
C47 C42 C41 131.6(16) . . ?
C47 C42 C43 123.9(16) . . ?
C42 C43 N3 112.2(14) . . ?
C42 C43 C44 119.8(15) . . ?
C44 C43 N3 128.0(14) . . ?
C43 C44 H44 121.2 . . ?
C45 C44 C43 117.5(17) . . ?
C45 C44 H44 121.2 . . ?
C44 C45 H45 119.1 . . ?
C44 C45 C46 121.8(18) . . ?
C46 C45 H45 119.1 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.8(17) . . ?
C47 C46 H46 120.1 . . ?
C42 C47 C46 117.1(17) . . ?
C42 C47 H47 121.5 . . ?
C46 C47 H47 121.5 . . ?
C49 C48 N3 118.8(15) . . ?
C59 C48 N3 123.0(14) . . ?
C59 C48 C49 117.8(15) . . ?
C48 C49 H49 119.3 . . ?
C48 C49 C50 121.5(17) . . ?
C50 C49 H49 119.3 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.1(15) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C52 120.2(14) . . ?
C58 C51 C50 116.2(15) . . ?
C58 C51 C52 123.7(16) . . ?
C53 C52 C51 121.5(16) . . ?
C53 C52 C57 116.3(14) . . ?
C57 C52 C51 122.2(14) . . ?
C52 C53 H53 119.5 . . ?
C52 C53 C54 121.1(17) . . ?
C54 C53 H53 119.5 . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.1(16) . . ?
C55 C54 H54 119.4 . . ?
O2 C55 C56 118.4(17) . . ?
C54 C55 O2 121.1(14) . . ?
C54 C55 C56 120.1(15) . . ?
C55 C56 H56 121.1 . . ?
C57 C56 C55 117.8(16) . . ?
C57 C56 H56 121.1 . . ?
C52 C57 C56 122.8(14) . . ?
C52 C57 H57 118.6 . . ?
C56 C57 H57 118.6 . . ?
C51 C58 H58 119.0 . . ?
C59 C58 C51 121.9(16) . . ?
C59 C58 H58 119.0 . . ?
C48 C59 C58 122.3(15) . . ?
C48 C59 H59 118.8 . . ?
C58 C59 H59 118.8 . . ?
O2 C60 C61 115.0(14) . . ?
C69 C60 O2 122.9(15) . . ?
C69 C60 C61 121.9(15) . . ?
C60 C61 H61 120.1 . . ?
C62 C61 C60 119.8(15) . . ?
C62 C61 H61 120.1 . . ?
C61 C62 H62 119.1 . . ?
C61 C62 C63 121.7(16) . . ?
C63 C62 H62 119.1 . . ?
C64 C63 C62 122.5(15) . . ?
C64 C63 C68 119.6(14) . . ?
C68 C63 C62 117.9(13) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 C63 120.9(15) . . ?
C65 C64 H64 119.5 . . ?
C64 C65 C66 119.1(15) . . ?
C64 C65 C70 121.9(16) . . ?
C70 C65 C66 118.8(15) . . ?
C65 C66 H66 119.9 . . ?
C67 C66 C65 120.2(15) . . ?
C67 C66 H66 119.9 . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.0(15) . . ?
C68 C67 H67 120.0 . . ?
C63 C68 C67 120.1(14) . . ?
C63 C68 C69 119.8(13) . . ?
C69 C68 C67 120.1(14) . . ?
C60 C69 C68 118.8(15) . . ?
C60 C69 H69 120.6 . . ?
C68 C69 H69 120.6 . . ?
N4 C70 C65 176.8(19) . . ?
C95 O3 C92 119.0(12) . . ?
C71 N5 C83 122.6(13) . . ?
C74 N5 C71 109.7(13) . . ?
C74 N5 C83 127.0(14) . . ?
C72 C71 N5 106.5(14) . . ?
C82 C71 N5 130.7(16) . . ?
C82 C71 C72 122.7(16) . . ?
C71 C72 C73 108.8(15) . . ?
C71 C72 C79 118.5(16) . . ?
C73 C72 C79 132.2(16) . . ?
C72 C73 C74 107.2(15) . . ?
C78 C73 C72 133.3(16) . . ?
C78 C73 C74 119.0(16) . . ?
N5 C74 C73 107.5(15) . . ?
N5 C74 C75 130.8(15) . . ?
C75 C74 C73 121.2(16) . . ?
C74 C75 H75 121.1 . . ?
C76 C75 C74 117.9(17) . . ?
C76 C75 H75 121.1 . . ?
C75 C76 H76 120.1 . . ?
C75 C76 C77 119.8(16) . . ?
C77 C76 H76 120.1 . . ?
C76 C77 H77 117.8 . . ?
C78 C77 C76 124.4(18) . . ?
C78 C77 H77 117.8 . . ?
C73 C78 H78 121.6 . . ?
C77 C78 C73 116.9(16) . . ?
C77 C78 H78 121.6 . . ?
C72 C79 H79 122.0 . . ?
C80 C79 C72 116.0(18) . . ?
C80 C79 H79 122.0 . . ?
C79 C80 H80 116.9 . . ?
C79 C80 C81 126(2) . . ?
C81 C80 H80 116.9 . . ?
C80 C81 H81 120.4 . . ?
C80 C81 C82 119.2(18) . . ?
C82 C81 H81 120.4 . . ?
C71 C82 H82 121.4 . . ?
C81 C82 C71 117.2(18) . . ?
C81 C82 H82 121.4 . . ?
C84 C83 N5 120.3(15) . . ?
C84 C83 C88 119.8(16) . . ?
C88 C83 N5 119.7(16) . . ?
C83 C84 H84 119.7 . . ?
C83 C84 C85 120.6(15) . . ?
C85 C84 H84 119.7 . . ?
C84 C85 H85 119.7 . . ?
C84 C85 C86 120.6(15) . . ?
C86 C85 H85 119.7 . . ?
C85 C86 C89 122.7(15) . . ?
C87 C86 C85 115.6(15) . . ?
C87 C86 C89 121.7(15) . . ?
C86 C87 H87 117.5 . . ?
C86 C87 C88 125.0(17) . . ?
C88 C87 H87 117.5 . . ?
C83 C88 H88 121.0 . . ?
C87 C88 C83 118.0(16) . . ?
C87 C88 H88 121.0 . . ?
C90 C89 C86 120.2(15) . . ?
C94 C89 C86 120.9(15) . . ?
C94 C89 C90 118.6(15) . . ?
C89 C90 H90 119.0 . . ?
C89 C90 C91 122.0(16) . . ?
C91 C90 H90 119.0 . . ?
C90 C91 H91 121.3 . . ?
C92 C91 C90 117.4(17) . . ?
C92 C91 H91 121.3 . . ?
C91 C92 O3 119.2(16) . . ?
C91 C92 C93 122.9(17) . . ?
C93 C92 O3 117.0(15) . . ?
C92 C93 H93 120.7 . . ?
C92 C93 C94 118.6(16) . . ?
C94 C93 H93 120.7 . . ?
C89 C94 C93 120.3(16) . . ?
C89 C94 H94 119.9 . . ?
C93 C94 H94 119.9 . . ?
O3 C95 C104 110.2(13) . . ?
C96 C95 O3 125.1(16) . . ?
C96 C95 C104 124.6(16) . . ?
C95 C96 H96 121.1 . . ?
C95 C96 C97 117.9(15) . . ?
C97 C96 H96 121.1 . . ?
C96 C97 C98 121.5(15) . . ?
C96 C97 C102 120.2(13) . . ?
C98 C97 C102 118.3(15) . . ?
C97 C98 H98 119.7 . . ?
C99 C98 C97 120.7(16) . . ?
C99 C98 H98 119.7 . . ?
C98 C99 H99 120.1 . . ?
C98 C99 C100 119.8(15) . . ?
C100 C99 H99 120.1 . . ?
C99 C100 C101 121.1(16) . . ?
C99 C100 C105 119.4(15) . . ?
C101 C100 C105 119.5(16) . . ?
C100 C101 H101 119.9 . . ?
C102 C101 C100 120.2(16) . . ?
C102 C101 H101 119.9 . . ?
C101 C102 C97 119.8(15) . . ?
C101 C102 C103 121.7(15) . . ?
C103 C102 C97 118.5(14) . . ?
C102 C103 H103 119.7 . . ?
C104 C103 C102 120.5(15) . . ?
C104 C103 H103 119.7 . . ?
C95 C104 H104 120.9 . . ?
C103 C104 C95 118.3(14) . . ?
C103 C104 H104 120.9 . . ?
N6 C105 C100 176.6(19) . . ?
C130 O4 C127 119.8(11) . . ?
C109 N7 C106 109.0(13) . . ?
C109 N7 C118 127.5(15) . . ?
C118 N7 C106 122.7(14) . . ?
C107 C106 N7 106.8(14) . . ?
C117 C106 N7 132.3(16) . . ?
C117 C106 C107 120.9(17) . . ?
C106 C107 C108 109.3(16) . . ?
C114 C107 C106 118.6(16) . . ?
C114 C107 C108 132.0(16) . . ?
C109 C108 C107 105.1(14) . . ?
C113 C108 C107 137.1(17) . . ?
C113 C108 C109 117.3(16) . . ?
N7 C109 C108 109.6(14) . . ?
N7 C109 C110 128.3(16) . . ?
C110 C109 C108 122.0(15) . . ?
C109 C110 H110 121.3 . . ?
C109 C110 C111 117.3(18) . . ?
C111 C110 H110 121.3 . . ?
C110 C111 H111 119.2 . . ?
C110 C111 C112 121.6(19) . . ?
C112 C111 H111 119.2 . . ?
C111 C112 H112 120.2 . . ?
C113 C112 C111 119.6(19) . . ?
C113 C112 H112 120.2 . . ?
C108 C113 H113 119.0 . . ?
C112 C113 C108 122.1(18) . . ?
C112 C113 H113 119.0 . . ?
C107 C114 H114 119.3 . . ?
C107 C114 C115 121.5(18) . . ?
C115 C114 H114 119.3 . . ?
C114 C115 H115 121.8 . . ?
C116 C115 C114 116.4(19) . . ?
C116 C115 H115 121.8 . . ?
C115 C116 H116 118.3 . . ?
C115 C116 C117 123.3(19) . . ?
C117 C116 H116 118.3 . . ?
C106 C117 C116 119.3(18) . . ?
C106 C117 H117 120.4 . . ?
C116 C117 H117 120.4 . . ?
N7 C118 C119 121.7(14) . . ?
N7 C118 C123 120.1(16) . . ?
C119 C118 C123 118.0(15) . . ?
C118 C119 H119 120.4 . . ?
C120 C119 C118 119.2(15) . . ?
C120 C119 H119 120.4 . . ?
C119 C120 H120 117.9 . . ?
C121 C120 C119 124.3(17) . . ?
C121 C120 H120 117.9 . . ?
C120 C121 C122 116.4(14) . . ?
C120 C121 C124 124.7(16) . . ?
C122 C121 C124 118.5(13) . . ?
C121 C122 H122 119.3 . . ?
C123 C122 C121 121.5(15) . . ?
C123 C122 H122 119.3 . . ?
C118 C123 H123 119.7 . . ?
C122 C123 C118 120.6(16) . . ?
C122 C123 H123 119.7 . . ?
C125 C124 C121 122.1(16) . . ?
C125 C124 C129 116.3(15) . . ?
C129 C124 C121 121.6(13) . . ?
C124 C125 H125 119.5 . . ?
C126 C125 C124 121.0(16) . . ?
C126 C125 H125 119.5 . . ?
C125 C126 H126 119.5 . . ?
C127 C126 C125 121.0(15) . . ?
C127 C126 H126 119.5 . . ?
O4 C127 C128 119.9(17) . . ?
C126 C127 O4 119.5(15) . . ?
C126 C127 C128 119.1(16) . . ?
C127 C128 H128 120.3 . . ?
C129 C128 C127 119.4(17) . . ?
C129 C128 H128 120.3 . . ?
C124 C129 H129 118.5 . . ?
C128 C129 C124 123.1(15) . . ?
C128 C129 H129 118.5 . . ?
O4 C130 C131 124.4(15) . . ?
O4 C130 C139 116.7(13) . . ?
C131 C130 C139 118.4(15) . . ?
C130 C131 H131 119.2 . . ?
C130 C131 C132 121.6(14) . . ?
C132 C131 H131 119.2 . . ?
C133 C132 C131 123.2(15) . . ?
C133 C132 C137 118.2(15) . . ?
C137 C132 C131 118.5(14) . . ?
C132 C133 H133 118.1 . . ?
C134 C133 C132 123.8(16) . . ?
C134 C133 H133 118.1 . . ?
C133 C134 H134 121.3 . . ?
C133 C134 C135 117.4(14) . . ?
C135 C134 H134 121.3 . . ?
C134 C135 C140 117.4(14) . . ?
C136 C135 C134 120.0(16) . . ?
C136 C135 C140 122.6(16) . . ?
C135 C136 H136 119.5 . . ?
C135 C136 C137 121.0(15) . . ?
C137 C136 H136 119.5 . . ?
C132 C137 C136 119.4(14) . . ?
C132 C137 C138 118.8(14) . . ?
C138 C137 C136 121.7(14) . . ?
C137 C138 H138 119.2 . . ?
C139 C138 C137 121.5(15) . . ?
C139 C138 H138 119.3 . . ?
C130 C139 H139 119.5 . . ?
C138 C139 C130 121.0(14) . . ?
C138 C139 H139 119.5 . . ?
N8 C140 C135 178(2) . . ?

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 C22 C23 C24 -168.9(13) . . . . ?
O1 C25 C26 C27 177.3(14) . . . . ?
O1 C25 C34 C33 -175.6(14) . . . . ?
N1 C1 C2 C3 3.1(18) . . . . ?
N1 C1 C2 C9 -179.7(14) . . . . ?
N1 C1 C12 C11 -178.6(17) . . . . ?
N1 C13 C14 C15 172.8(13) . . . . ?
N1 C13 C18 C17 -172.9(14) . . . . ?
C1 N1 C8 C3 0(2) . . . . ?
C1 N1 C8 C7 -173.2(19) . . . . ?
C1 N1 C13 C14 -130.8(16) . . . . ?
C1 N1 C13 C18 47(2) . . . . ?
C1 C2 C3 C4 -176(2) . . . . ?
C1 C2 C3 C8 -3(2) . . . . ?
C1 C2 C9 C10 -2(3) . . . . ?
C2 C1 C12 C11 5(3) . . . . ?
C2 C3 C4 C5 -178(2) . . . . ?
C2 C3 C8 N1 2(2) . . . . ?
C2 C3 C8 C7 175.9(17) . . . . ?
C2 C9 C10 C11 4(3) . . . . ?
C3 C2 C9 C10 174(2) . . . . ?
C3 C4 C5 C6 -4(3) . . . . ?
C4 C3 C8 N1 175.8(16) . . . . ?
C4 C3 C8 C7 -10(3) . . . . ?
C4 C5 C6 C7 -1(3) . . . . ?
C5 C6 C7 C8 0(3) . . . . ?
C6 C7 C8 N1 178.4(18) . . . . ?
C6 C7 C8 C3 5(3) . . . . ?
C8 N1 C1 C2 -2.2(18) . . . . ?
C8 N1 C1 C12 -178.7(18) . . . . ?
C8 N1 C13 C14 39(2) . . . . ?
C8 N1 C13 C18 -143.4(17) . . . . ?
C8 C3 C4 C5 9(3) . . . . ?
C9 C2 C3 C4 8(4) . . . . ?
C9 C2 C3 C8 -179(2) . . . . ?
C9 C10 C11 C12 -1(3) . . . . ?
C10 C11 C12 C1 -3(3) . . . . ?
C12 C1 C2 C3 179.9(17) . . . . ?
C12 C1 C2 C9 -3(2) . . . . ?
C13 N1 C1 C2 169.2(14) . . . . ?
C13 N1 C1 C12 -7(3) . . . . ?
C13 N1 C8 C3 -170.7(16) . . . . ?
C13 N1 C8 C7 16(3) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C14 C13 C18 C17 5(2) . . . . ?
C14 C15 C16 C17 5(2) . . . . ?
C14 C15 C16 C19 -177.8(13) . . . . ?
C15 C16 C17 C18 -5(2) . . . . ?
C15 C16 C19 C20 -160.0(13) . . . . ?
C15 C16 C19 C24 31(2) . . . . ?
C16 C17 C18 C13 0(2) . . . . ?
C16 C19 C20 C21 -169.9(13) . . . . ?
C16 C19 C24 C23 164.9(14) . . . . ?
C17 C16 C19 C20 17(2) . . . . ?
C17 C16 C19 C24 -152.1(15) . . . . ?
C18 C13 C14 C15 -5(2) . . . . ?
C19 C16 C17 C18 177.7(14) . . . . ?
C19 C20 C21 C22 2(2) . . . . ?
C20 C19 C24 C23 -5(2) . . . . ?
C20 C21 C22 O1 164.0(13) . . . . ?
C20 C21 C22 C23 1(2) . . . . ?
C21 C22 C23 C24 -5(2) . . . . ?
C22 O1 C25 C26 162.9(14) . . . . ?
C22 O1 C25 C34 -25(2) . . . . ?
C22 C23 C24 C19 7(2) . . . . ?
C24 C19 C20 C21 0(2) . . . . ?
C25 O1 C22 C21 113.6(17) . . . . ?
C25 O1 C22 C23 -82.3(19) . . . . ?
C25 C26 C27 C28 -6(2) . . . . ?
C26 C25 C34 C33 -4(2) . . . . ?
C26 C27 C28 C29 179.0(15) . . . . ?
C26 C27 C28 C33 7(2) . . . . ?
C27 C28 C29 C30 -174.7(15) . . . . ?
C27 C28 C33 C32 178.5(14) . . . . ?
C27 C28 C33 C34 -6(2) . . . . ?
C28 C29 C30 C31 -3(2) . . . . ?
C28 C29 C30 C35 -179.9(15) . . . . ?
C28 C33 C34 C25 4(2) . . . . ?
C29 C28 C33 C32 6(2) . . . . ?
C29 C28 C33 C34 -178.1(13) . . . . ?
C29 C30 C31 C32 6(3) . . . . ?
C30 C31 C32 C33 -2(3) . . . . ?
C31 C32 C33 C28 -4(2) . . . . ?
C31 C32 C33 C34 -179.3(15) . . . . ?
C32 C33 C34 C25 179.7(15) . . . . ?
C33 C28 C29 C30 -3(2) . . . . ?
C34 C25 C26 C27 5(2) . . . . ?
C35 C30 C31 C32 -177.4(15) . . . . ?
O2 C55 C56 C57 164.9(12) . . . . ?
O2 C60 C61 C62 -178.1(15) . . . . ?
O2 C60 C69 C68 176.5(14) . . . . ?
N3 C36 C37 C38 -177.3(16) . . . . ?
N3 C36 C41 C40 -180.0(16) . . . . ?
N3 C36 C41 C42 1(2) . . . . ?
N3 C43 C44 C45 178.0(17) . . . . ?
N3 C48 C49 C50 175.1(15) . . . . ?
N3 C48 C59 C58 -175.6(15) . . . . ?
C36 N3 C43 C42 -1.3(19) . . . . ?
C36 N3 C43 C44 177.8(18) . . . . ?
C36 N3 C48 C49 -46(2) . . . . ?
C36 N3 C48 C59 126.9(18) . . . . ?
C36 C37 C38 C39 -3(3) . . . . ?
C36 C41 C42 C43 -2(2) . . . . ?
C36 C41 C42 C47 179(2) . . . . ?
C37 C36 C41 C40 1(3) . . . . ?
C37 C36 C41 C42 -177.1(17) . . . . ?
C37 C38 C39 C40 2(3) . . . . ?
C38 C39 C40 C41 0(3) . . . . ?
C39 C40 C41 C36 -2(3) . . . . ?
C39 C40 C41 C42 176.2(19) . . . . ?
C40 C41 C42 C43 179(2) . . . . ?
C40 C41 C42 C47 1(4) . . . . ?
C41 C36 C37 C38 1(3) . . . . ?
C41 C42 C43 N3 2(2) . . . . ?
C41 C42 C43 C44 -177.1(16) . . . . ?
C41 C42 C47 C46 178.6(19) . . . . ?
C42 C43 C44 C45 -3(3) . . . . ?
C43 N3 C36 C37 178.2(18) . . . . ?
C43 N3 C36 C41 -0.2(19) . . . . ?
C43 N3 C48 C49 144.0(16) . . . . ?
C43 N3 C48 C59 -43(3) . . . . ?
C43 C42 C47 C46 0(3) . . . . ?
C43 C44 C45 C46 2(3) . . . . ?
C44 C45 C46 C47 -1(3) . . . . ?
C45 C46 C47 C42 -1(3) . . . . ?
C47 C42 C43 N3 -179.0(18) . . . . ?
C47 C42 C43 C44 2(3) . . . . ?
C48 N3 C36 C37 6(3) . . . . ?
C48 N3 C36 C41 -172.0(15) . . . . ?
C48 N3 C43 C42 170.3(16) . . . . ?
C48 N3 C43 C44 -11(3) . . . . ?
C48 C49 C50 C51 -3(3) . . . . ?
C49 C48 C59 C58 -3(3) . . . . ?
C49 C50 C51 C52 -174.2(15) . . . . ?
C49 C50 C51 C58 5(2) . . . . ?
C50 C51 C52 C53 -30(2) . . . . ?
C50 C51 C52 C57 148.7(15) . . . . ?
C50 C51 C58 C59 -6(2) . . . . ?
C51 C52 C53 C54 169.6(14) . . . . ?
C51 C52 C57 C56 -174.6(13) . . . . ?
C51 C58 C59 C48 5(3) . . . . ?
C52 C51 C58 C59 173.3(15) . . . . ?
C52 C53 C54 C55 6(2) . . . . ?
C53 C52 C57 C56 4.0(19) . . . . ?
C53 C54 C55 O2 -169.5(13) . . . . ?
C53 C54 C55 C56 3(2) . . . . ?
C54 C55 C56 C57 -8(2) . . . . ?
C55 O2 C60 C61 -163.1(15) . . . . ?
C55 O2 C60 C69 21(2) . . . . ?
C55 C56 C57 C52 4(2) . . . . ?
C57 C52 C53 C54 -9(2) . . . . ?
C58 C51 C52 C53 151.3(15) . . . . ?
C58 C51 C52 C57 -30(2) . . . . ?
C59 C48 C49 C50 2(2) . . . . ?
C60 O2 C55 C54 -108.1(19) . . . . ?
C60 O2 C55 C56 79.6(19) . . . . ?
C60 C61 C62 C63 1(2) . . . . ?
C61 C60 C69 C68 1(2) . . . . ?
C61 C62 C63 C64 179.7(16) . . . . ?
C61 C62 C63 C68 1(2) . . . . ?
C62 C63 C64 C65 -179.0(15) . . . . ?
C62 C63 C68 C67 179.0(14) . . . . ?
C62 C63 C68 C69 -2(2) . . . . ?
C63 C64 C65 C66 -1(2) . . . . ?
C63 C64 C65 C70 -177.6(16) . . . . ?
C63 C68 C69 C60 1(2) . . . . ?
C64 C63 C68 C67 0(2) . . . . ?
C64 C63 C68 C69 179.0(14) . . . . ?
C64 C65 C66 C67 2(3) . . . . ?
C65 C66 C67 C68 -2(2) . . . . ?
C66 C67 C68 C63 1(2) . . . . ?
C66 C67 C68 C69 -178.0(16) . . . . ?
C67 C68 C69 C60 -179.6(15) . . . . ?
C68 C63 C64 C65 0(2) . . . . ?
C69 C60 C61 C62 -2(3) . . . . ?
C70 C65 C66 C67 178.8(16) . . . . ?
O3 C92 C93 C94 -168.8(13) . . . . ?
O3 C95 C96 C97 175.7(14) . . . . ?
O3 C95 C104 C103 -174.6(12) . . . . ?
N5 C71 C72 C73 -3.9(19) . . . . ?
N5 C71 C72 C79 -177.3(15) . . . . ?
N5 C71 C82 C81 179.6(16) . . . . ?
N5 C74 C75 C76 -174.2(16) . . . . ?
N5 C83 C84 C85 -174.2(14) . . . . ?
N5 C83 C88 C87 173.6(13) . . . . ?
C71 N5 C74 C73 1.7(17) . . . . ?
C71 N5 C74 C75 174.3(18) . . . . ?
C71 N5 C83 C84 129.1(17) . . . . ?
C71 N5 C83 C88 -48(2) . . . . ?
C71 C72 C73 C74 5(2) . . . . ?
C71 C72 C73 C78 176.7(19) . . . . ?
C71 C72 C79 C80 -2(2) . . . . ?
C72 C71 C82 C81 -4(3) . . . . ?
C72 C73 C74 N5 -4.1(19) . . . . ?
C72 C73 C74 C75 -177.5(16) . . . . ?
C72 C73 C78 C77 179.6(19) . . . . ?
C72 C79 C80 C81 -3(3) . . . . ?
C73 C72 C79 C80 -173.7(19) . . . . ?
C73 C74 C75 C76 -2(3) . . . . ?
C74 N5 C71 C72 1.3(17) . . . . ?
C74 N5 C71 C82 178.5(18) . . . . ?
C74 N5 C83 C84 -40(2) . . . . ?
C74 N5 C83 C88 143.6(16) . . . . ?
C74 C73 C78 C77 -9(2) . . . . ?
C74 C75 C76 C77 -4(3) . . . . ?
C75 C76 C77 C78 4(3) . . . . ?
C76 C77 C78 C73 3(3) . . . . ?
C78 C73 C74 N5 -177.2(14) . . . . ?
C78 C73 C74 C75 9(3) . . . . ?
C79 C72 C73 C74 177.1(18) . . . . ?
C79 C72 C73 C78 -11(4) . . . . ?
C79 C80 C81 C82 4(3) . . . . ?
C80 C81 C82 C71 -1(3) . . . . ?
C82 C71 C72 C73 178.7(16) . . . . ?
C82 C71 C72 C79 5(3) . . . . ?
C83 N5 C71 C72 -169.3(14) . . . . ?
C83 N5 C71 C82 8(3) . . . . ?
C83 N5 C74 C73 171.8(14) . . . . ?
C83 N5 C74 C75 -16(3) . . . . ?
C83 C84 C85 C86 3(2) . . . . ?
C84 C83 C88 C87 -3(2) . . . . ?
C84 C85 C86 C87 -7(2) . . . . ?
C84 C85 C86 C89 176.0(14) . . . . ?
C85 C86 C87 C88 7(2) . . . . ?
C85 C86 C89 C90 -30(2) . . . . ?
C85 C86 C89 C94 156.9(14) . . . . ?
C86 C87 C88 C83 -2(2) . . . . ?
C86 C89 C90 C91 -170.2(13) . . . . ?
C86 C89 C94 C93 167.0(14) . . . . ?
C87 C86 C89 C90 153.3(15) . . . . ?
C87 C86 C89 C94 -20(2) . . . . ?
C88 C83 C84 C85 2(2) . . . . ?
C89 C86 C87 C88 -176.4(14) . . . . ?
C89 C90 C91 C92 1(2) . . . . ?
C90 C89 C94 C93 -6(2) . . . . ?
C90 C91 C92 O3 165.5(13) . . . . ?
C90 C91 C92 C93 -3(2) . . . . ?
C91 C92 C93 C94 0(2) . . . . ?
C92 O3 C95 C96 22(2) . . . . ?
C92 O3 C95 C104 -161.2(13) . . . . ?
C92 C93 C94 C89 5(2) . . . . ?
C94 C89 C90 C91 3(2) . . . . ?
C95 O3 C92 C91 80.9(18) . . . . ?
C95 O3 C92 C93 -109.9(17) . . . . ?
C95 C96 C97 C98 -179.5(14) . . . . ?
C95 C96 C97 C102 -1(2) . . . . ?
C96 C95 C104 C103 2(2) . . . . ?
C96 C97 C98 C99 -179.3(14) . . . . ?
C96 C97 C102 C101 -178.5(15) . . . . ?
C96 C97 C102 C103 0(2) . . . . ?
C97 C98 C99 C100 -1(2) . . . . ?
C97 C102 C103 C104 1(2) . . . . ?
C98 C97 C102 C101 0(2) . . . . ?
C98 C97 C102 C103 179.2(13) . . . . ?
C98 C99 C100 C101 -2(3) . . . . ?
C98 C99 C100 C105 179.5(14) . . . . ?
C99 C100 C101 C102 4(3) . . . . ?
C100 C101 C102 C97 -3(2) . . . . ?
C100 C101 C102 C103 177.9(14) . . . . ?
C101 C102 C103 C104 -179.9(15) . . . . ?
C102 C97 C98 C99 2(2) . . . . ?
C102 C103 C104 C95 -2(2) . . . . ?
C104 C95 C96 C97 -1(2) . . . . ?
C105 C100 C101 C102 -177.3(15) . . . . ?
O4 C127 C128 C129 -165.7(13) . . . . ?
O4 C130 C131 C132 -173.7(14) . . . . ?
O4 C130 C139 C138 177.3(14) . . . . ?
N7 C106 C107 C108 -0.5(18) . . . . ?
N7 C106 C107 C114 176.8(15) . . . . ?
N7 C106 C117 C116 -177.6(16) . . . . ?
N7 C109 C110 C111 177.5(17) . . . . ?
N7 C118 C119 C120 172.5(15) . . . . ?
N7 C118 C123 C122 -172.9(15) . . . . ?
C106 N7 C109 C108 3.4(17) . . . . ?
C106 N7 C109 C110 -174.2(17) . . . . ?
C106 N7 C118 C119 -126.4(18) . . . . ?
C106 N7 C118 C123 49(2) . . . . ?
C106 C107 C108 C109 2.4(19) . . . . ?
C106 C107 C108 C113 173.3(19) . . . . ?
C106 C107 C114 C115 2(3) . . . . ?
C107 C106 C117 C116 1(3) . . . . ?
C107 C108 C109 N7 -3.6(18) . . . . ?
C107 C108 C109 C110 174.2(16) . . . . ?
C107 C108 C113 C112 -173(2) . . . . ?
C107 C114 C115 C116 -1(3) . . . . ?
C108 C107 C114 C115 178.5(18) . . . . ?
C108 C109 C110 C111 0(3) . . . . ?
C109 N7 C106 C107 -1.8(17) . . . . ?
C109 N7 C106 C117 176.8(18) . . . . ?
C109 N7 C118 C119 42(3) . . . . ?
C109 N7 C118 C123 -142.0(17) . . . . ?
C109 C108 C113 C112 -3(3) . . . . ?
C109 C110 C111 C112 1(3) . . . . ?
C110 C111 C112 C113 -3(3) . . . . ?
C111 C112 C113 C108 4(3) . . . . ?
C113 C108 C109 N7 -176.6(14) . . . . ?
C113 C108 C109 C110 1(2) . . . . ?
C114 C107 C108 C109 -174.4(18) . . . . ?
C114 C107 C108 C113 -3(4) . . . . ?
C114 C115 C116 C117 0(3) . . . . ?
C115 C116 C117 C106 0(3) . . . . ?
C117 C106 C107 C108 -179.2(16) . . . . ?
C117 C106 C107 C114 -2(3) . . . . ?
C118 N7 C106 C107 168.9(15) . . . . ?
C118 N7 C106 C117 -13(3) . . . . ?
C118 N7 C109 C108 -166.7(15) . . . . ?
C118 N7 C109 C110 16(3) . . . . ?
C118 C119 C120 C121 2(3) . . . . ?
C119 C118 C123 C122 3(2) . . . . ?
C119 C120 C121 C122 0(2) . . . . ?
C119 C120 C121 C124 -172.3(14) . . . . ?
C120 C121 C122 C123 0(2) . . . . ?
C120 C121 C124 C125 -161.2(15) . . . . ?
C120 C121 C124 C129 19(2) . . . . ?
C121 C122 C123 C118 -1(2) . . . . ?
C121 C124 C125 C126 -176.9(13) . . . . ?
C121 C124 C129 C128 173.7(14) . . . . ?
C122 C121 C124 C125 27(2) . . . . ?
C122 C121 C124 C129 -152.3(15) . . . . ?
C123 C118 C119 C120 -3(2) . . . . ?
C124 C121 C122 C123 172.4(14) . . . . ?
C124 C125 C126 C127 2(2) . . . . ?
C125 C124 C129 C128 -6(2) . . . . ?
C125 C126 C127 O4 162.7(14) . . . . ?
C125 C126 C127 C128 -3(2) . . . . ?
C126 C127 C128 C129 0(2) . . . . ?
C127 O4 C130 C131 -24(2) . . . . ?
C127 O4 C130 C139 163.9(15) . . . . ?
C127 C128 C129 C124 4(2) . . . . ?
C129 C124 C125 C126 2(2) . . . . ?
C130 O4 C127 C126 111.4(17) . . . . ?
C130 O4 C127 C128 -82.6(18) . . . . ?
C130 C131 C132 C133 -179.3(15) . . . . ?
C130 C131 C132 C137 -2(2) . . . . ?
C131 C130 C139 C138 4(2) . . . . ?
C131 C132 C133 C134 176.3(15) . . . . ?
C131 C132 C137 C136 -179.8(13) . . . . ?
C131 C132 C137 C138 3(2) . . . . ?
C132 C133 C134 C135 3(2) . . . . ?
C132 C137 C138 C139 0(2) . . . . ?
C133 C132 C137 C136 -3(2) . . . . ?
C133 C132 C137 C138 -179.6(13) . . . . ?
C133 C134 C135 C136 -1(2) . . . . ?
C133 C134 C135 C140 -179.7(14) . . . . ?
C134 C135 C136 C137 -3(2) . . . . ?
C135 C136 C137 C132 4(2) . . . . ?
C135 C136 C137 C138 -178.7(15) . . . . ?
C136 C137 C138 C139 -177.3(15) . . . . ?
C137 C132 C133 C134 -1(2) . . . . ?
C137 C138 C139 C130 -4(2) . . . . ?
C139 C130 C131 C132 -1(2) . . . . ?
C140 C135 C136 C137 176.3(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.742(4)
2 0.258(4)

