# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2114576'
loop_
_audit_author_name
_audit_author_address
'dongdong wang'
;xian jiaotong university
China
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2022-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H32 N4 O'
_chemical_formula_weight         656.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   16.7400(5)
_cell_length_b                   6.7213(3)
_cell_length_c                   30.0962(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.056(3)
_cell_angle_gamma                90
_cell_volume                     3385.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    179.96(10)
_cell_measurement_reflns_used    9604
_cell_measurement_theta_min      2.3780
_cell_measurement_theta_max      29.2940

_exptl_crystal_description       rod-like
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.53843
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      179.96(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24212
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.348
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7749
_reflns_number_gt                6090
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+0.5174P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7749
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1060
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.40861(5) 0.53732(13) 0.37108(3) 0.02792(19) Uani 1 1 d . . . . .
N1 N 0.33079(6) 0.25445(16) 0.38162(3) 0.0274(2) Uani 1 1 d . . . . .
N2 N 0.35372(6) 0.19327(16) 0.28754(3) 0.0271(2) Uani 1 1 d . . . . .
N3 N 0.63787(6) 1.28889(16) 0.38053(3) 0.0314(2) Uani 1 1 d . . . . .
N4 N 0.52622(6) 0.69041(16) 0.11923(3) 0.0296(2) Uani 1 1 d . . . . .
C1 C 0.44668(7) 0.61958(19) 0.33429(4) 0.0253(3) Uani 1 1 d . . . . .
C2 C 0.43314(7) 0.51052(18) 0.29653(4) 0.0248(3) Uani 1 1 d . . . . .
C3 C 0.38478(7) 0.34404(18) 0.30976(4) 0.0241(2) Uani 1 1 d . . . . .
C4 C 0.37110(7) 0.36935(18) 0.35603(4) 0.0244(2) Uani 1 1 d . . . . .
C5 C 0.29855(7) 0.09351(19) 0.35925(4) 0.0260(3) Uani 1 1 d . . . . .
C6 C 0.30869(7) 0.06627(19) 0.31262(4) 0.0264(3) Uani 1 1 d . . . . .
C7 C 0.27098(8) -0.0976(2) 0.29170(4) 0.0336(3) Uani 1 1 d . . . . .
H7 H 0.2763 -0.1160 0.2613 0.040 Uiso 1 1 calc R U . . .
C8 C 0.22695(8) -0.2291(2) 0.31550(5) 0.0382(3) Uani 1 1 d . . . . .
H8 H 0.2017 -0.3350 0.3012 0.046 Uiso 1 1 calc R U . . .
C9 C 0.21947(8) -0.2054(2) 0.36168(5) 0.0381(3) Uani 1 1 d . . . . .
H9 H 0.1904 -0.2977 0.3777 0.046 Uiso 1 1 calc R U . . .
C10 C 0.25441(7) -0.0484(2) 0.38310(4) 0.0323(3) Uani 1 1 d . . . . .
H10 H 0.2491 -0.0347 0.4137 0.039 Uiso 1 1 calc R U . . .
C11 C 0.49372(7) 0.79599(18) 0.34484(4) 0.0252(3) Uani 1 1 d . . . . .
C12 C 0.56079(7) 0.84800(19) 0.32007(4) 0.0279(3) Uani 1 1 d . . . . .
H12 H 0.5732 0.7738 0.2950 0.033 Uiso 1 1 calc R U . . .
C13 C 0.60845(7) 1.00614(19) 0.33200(4) 0.0283(3) Uani 1 1 d . . . . .
H13 H 0.6535 1.0342 0.3155 0.034 Uiso 1 1 calc R U . . .
C14 C 0.59031(7) 1.12631(19) 0.36867(4) 0.0268(3) Uani 1 1 d . . . . .
C15 C 0.52300(7) 1.07530(19) 0.39336(4) 0.0298(3) Uani 1 1 d . . . . .
H15 H 0.5093 1.1525 0.4177 0.036 Uiso 1 1 calc R U . . .
C16 C 0.47686(7) 0.91255(19) 0.38206(4) 0.0273(3) Uani 1 1 d . . . . .
H16 H 0.4336 0.8794 0.3995 0.033 Uiso 1 1 calc R U . . .
C17 C 0.63441(7) 1.36953(19) 0.42462(4) 0.0277(3) Uani 1 1 d . . . . .
C18 C 0.65342(9) 1.2529(2) 0.46112(4) 0.0419(3) Uani 1 1 d . . . . .
H18 H 0.6703 1.1223 0.4573 0.050 Uiso 1 1 calc R U . . .
C19 C 0.64713(10) 1.3316(3) 0.50354(5) 0.0524(4) Uani 1 1 d . . . . .
H19 H 0.6596 1.2529 0.5281 0.063 Uiso 1 1 calc R U . . .
C20 C 0.62257(9) 1.5252(3) 0.50959(5) 0.0495(4) Uani 1 1 d . . . . .
H20 H 0.6180 1.5769 0.5381 0.059 Uiso 1 1 calc R U . . .
C21 C 0.60499(9) 1.6409(2) 0.47318(5) 0.0449(4) Uani 1 1 d . . . . .
H21 H 0.5890 1.7722 0.4771 0.054 Uiso 1 1 calc R U . . .
C22 C 0.61086(8) 1.5644(2) 0.43070(4) 0.0342(3) Uani 1 1 d . . . . .
H22 H 0.5989 1.6442 0.4062 0.041 Uiso 1 1 calc R U . . .
C23 C 0.69137(7) 1.37764(18) 0.34991(4) 0.0281(3) Uani 1 1 d . . . . .
C24 C 0.66693(8) 1.4208(2) 0.30658(4) 0.0357(3) Uani 1 1 d . . . . .
H24 H 0.6148 1.3933 0.2973 0.043 Uiso 1 1 calc R U . . .
C25 C 0.72033(10) 1.5050(2) 0.27722(5) 0.0437(4) Uani 1 1 d . . . . .
H25 H 0.7038 1.5334 0.2482 0.052 Uiso 1 1 calc R U . . .
C26 C 0.79773(9) 1.5467(2) 0.29081(5) 0.0450(4) Uani 1 1 d . . . . .
H26 H 0.8335 1.6019 0.2710 0.054 Uiso 1 1 calc R U . . .
C27 C 0.82157(9) 1.5060(2) 0.33380(5) 0.0407(3) Uani 1 1 d . . . . .
H27 H 0.8736 1.5347 0.3431 0.049 Uiso 1 1 calc R U . . .
C28 C 0.76885(8) 1.42289(19) 0.36344(4) 0.0326(3) Uani 1 1 d . . . . .
H28 H 0.7855 1.3973 0.3925 0.039 Uiso 1 1 calc R U . . .
C29 C 0.45731(7) 0.55574(18) 0.25058(4) 0.0251(3) Uani 1 1 d . . . . .
C30 C 0.48352(7) 0.40566(19) 0.22248(4) 0.0291(3) Uani 1 1 d . . . . .
H30 H 0.4861 0.2755 0.2329 0.035 Uiso 1 1 calc R U . . .
C31 C 0.50591(8) 0.44646(19) 0.17923(4) 0.0310(3) Uani 1 1 d . . . . .
H31 H 0.5226 0.3436 0.1609 0.037 Uiso 1 1 calc R U . . .
C32 C 0.50344(7) 0.64071(19) 0.16307(4) 0.0272(3) Uani 1 1 d . . . . .
C33 C 0.47538(7) 0.79081(19) 0.19072(4) 0.0284(3) Uani 1 1 d . . . . .
H33 H 0.4721 0.9207 0.1802 0.034 Uiso 1 1 calc R U . . .
C34 C 0.45241(7) 0.74884(19) 0.23356(4) 0.0274(3) Uani 1 1 d . . . . .
H34 H 0.4334 0.8508 0.2514 0.033 Uiso 1 1 calc R U . . .
C35 C 0.58269(7) 0.57584(18) 0.09579(4) 0.0269(3) Uani 1 1 d . . . . .
C36 C 0.64967(7) 0.49486(19) 0.11715(4) 0.0318(3) Uani 1 1 d . . . . .
H36 H 0.6575 0.5142 0.1475 0.038 Uiso 1 1 calc R U . . .
C37 C 0.70457(8) 0.3860(2) 0.09358(5) 0.0371(3) Uani 1 1 d . . . . .
H37 H 0.7489 0.3326 0.1083 0.044 Uiso 1 1 calc R U . . .
C38 C 0.69447(8) 0.3554(2) 0.04838(5) 0.0411(3) Uani 1 1 d . . . . .
H38 H 0.7311 0.2801 0.0328 0.049 Uiso 1 1 calc R U . . .
C39 C 0.62912(8) 0.4384(2) 0.02689(5) 0.0405(3) Uani 1 1 d . . . . .
H39 H 0.6224 0.4214 -0.0036 0.049 Uiso 1 1 calc R U . . .
C40 C 0.57347(8) 0.5466(2) 0.05011(4) 0.0328(3) Uani 1 1 d . . . . .
H40 H 0.5294 0.6004 0.0351 0.039 Uiso 1 1 calc R U . . .
C41 C 0.47472(7) 0.82178(19) 0.09445(4) 0.0274(3) Uani 1 1 d . . . . .
C42 C 0.39360(8) 0.7835(2) 0.09151(4) 0.0322(3) Uani 1 1 d . . . . .
H42 H 0.3723 0.6772 0.1071 0.039 Uiso 1 1 calc R U . . .
C43 C 0.34404(8) 0.9022(2) 0.06558(4) 0.0366(3) Uani 1 1 d . . . . .
H43 H 0.2896 0.8749 0.0636 0.044 Uiso 1 1 calc R U . . .
C44 C 0.37522(9) 1.0613(2) 0.04257(4) 0.0392(3) Uani 1 1 d . . . . .
H44 H 0.3422 1.1403 0.0247 0.047 Uiso 1 1 calc R U . . .
C45 C 0.45575(9) 1.1019(2) 0.04630(4) 0.0413(3) Uani 1 1 d . . . . .
H45 H 0.4768 1.2101 0.0312 0.050 Uiso 1 1 calc R U . . .
C46 C 0.50581(8) 0.9838(2) 0.07217(4) 0.0354(3) Uani 1 1 d . . . . .
H46 H 0.5600 1.0130 0.0746 0.043 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.3651(14) . ?
O1 C1 1.4014(13) . ?
N1 C4 1.2898(15) . ?
N1 C5 1.3789(16) . ?
N2 C3 1.3160(15) . ?
N2 C6 1.3739(15) . ?
N3 C14 1.3946(16) . ?
N3 C23 1.4273(15) . ?
N3 C17 1.4356(15) . ?
N4 C35 1.4173(15) . ?
N4 C32 1.4201(14) . ?
N4 C41 1.4337(15) . ?
C1 C2 1.3679(16) . ?
C1 C11 1.4551(17) . ?
C2 C3 1.4415(17) . ?
C2 C29 1.4794(15) . ?
C3 C4 1.4257(15) . ?
C5 C10 1.4108(17) . ?
C5 C6 1.4283(16) . ?
C6 C7 1.4117(18) . ?
C7 C8 1.3631(18) . ?
C7 H7 0.9300 . ?
C8 C9 1.4067(19) . ?
C8 H8 0.9300 . ?
C9 C10 1.3628(19) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C16 1.3998(16) . ?
C11 C12 1.4036(16) . ?
C12 C13 1.3729(17) . ?
C12 H12 0.9300 . ?
C13 C14 1.4051(16) . ?
C13 H13 0.9300 . ?
C14 C15 1.4037(16) . ?
C15 C16 1.3781(17) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.3810(18) . ?
C17 C18 1.3820(18) . ?
C18 C19 1.388(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.371(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.3830(18) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.3860(18) . ?
C23 C24 1.3901(18) . ?
C24 C25 1.3889(19) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.374(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.3842(18) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.3926(17) . ?
C29 C34 1.3972(17) . ?
C30 C31 1.3883(16) . ?
C30 H30 0.9300 . ?
C31 C32 1.3936(18) . ?
C31 H31 0.9300 . ?
C32 C33 1.3948(17) . ?
C33 C34 1.3812(16) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.3928(18) . ?
C35 C40 1.3946(17) . ?
C36 C37 1.3808(18) . ?
C36 H36 0.9300 . ?
C37 C38 1.383(2) . ?
C37 H37 0.9300 . ?
C38 C39 1.379(2) . ?
C38 H38 0.9300 . ?
C39 C40 1.3816(18) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.3832(17) . ?
C41 C46 1.3850(17) . ?
C42 C43 1.3819(18) . ?
C42 H42 0.9300 . ?
C43 C44 1.382(2) . ?
C43 H43 0.9300 . ?
C44 C45 1.378(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.3836(19) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O1 C1 106.10(8) . . ?
C4 N1 C5 112.50(10) . . ?
C3 N2 C6 114.51(10) . . ?
C14 N3 C23 121.62(10) . . ?
C14 N3 C17 119.99(10) . . ?
C23 N3 C17 118.38(10) . . ?
C35 N4 C32 121.84(10) . . ?
C35 N4 C41 118.42(9) . . ?
C32 N4 C41 117.33(10) . . ?
C2 C1 O1 111.98(10) . . ?
C2 C1 C11 134.32(11) . . ?
O1 C1 C11 113.66(10) . . ?
C1 C2 C3 105.76(10) . . ?
C1 C2 C29 128.51(11) . . ?
C3 C2 C29 125.62(10) . . ?
N2 C3 C4 121.28(11) . . ?
N2 C3 C2 132.53(10) . . ?
C4 C3 C2 106.17(10) . . ?
N1 C4 O1 122.66(10) . . ?
N1 C4 C3 127.36(11) . . ?
O1 C4 C3 109.97(10) . . ?
N1 C5 C10 119.06(11) . . ?
N1 C5 C6 121.85(11) . . ?
C10 C5 C6 119.09(12) . . ?
N2 C6 C7 119.00(11) . . ?
N2 C6 C5 122.45(11) . . ?
C7 C6 C5 118.55(11) . . ?
C8 C7 C6 120.88(12) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.30(13) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.66(12) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C5 120.46(12) . . ?
C9 C10 H10 119.8 . . ?
C5 C10 H10 119.8 . . ?
C16 C11 C12 117.43(11) . . ?
C16 C11 C1 120.95(10) . . ?
C12 C11 C1 121.47(11) . . ?
C13 C12 C11 121.37(11) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 121.17(11) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
N3 C14 C15 121.06(11) . . ?
N3 C14 C13 121.39(11) . . ?
C15 C14 C13 117.55(11) . . ?
C16 C15 C14 120.99(11) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C11 121.43(11) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C22 C17 C18 119.66(12) . . ?
C22 C17 N3 119.81(11) . . ?
C18 C17 N3 120.52(12) . . ?
C17 C18 C19 119.64(14) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 120.63(14) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 119.36(13) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 120.65(15) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 120.04(13) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C28 C23 C24 119.17(12) . . ?
C28 C23 N3 119.80(11) . . ?
C24 C23 N3 121.03(11) . . ?
C25 C24 C23 120.01(13) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 120.38(13) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 119.56(13) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.62(14) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 120.24(13) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
C30 C29 C34 117.85(11) . . ?
C30 C29 C2 120.90(11) . . ?
C34 C29 C2 121.22(11) . . ?
C31 C30 C29 121.32(12) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 120.36(12) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C33 118.52(11) . . ?
C31 C32 N4 122.54(11) . . ?
C33 C32 N4 118.91(11) . . ?
C34 C33 C32 120.78(12) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C29 121.10(11) . . ?
C33 C34 H34 119.4 . . ?
C29 C34 H34 119.4 . . ?
C36 C35 C40 118.25(11) . . ?
C36 C35 N4 121.43(11) . . ?
C40 C35 N4 120.29(11) . . ?
C37 C36 C35 120.52(12) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 120.90(13) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C39 C38 C37 118.87(13) . . ?
C39 C38 H38 120.6 . . ?
C37 C38 H38 120.6 . . ?
C38 C39 C40 120.82(13) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C39 C40 C35 120.62(13) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
C42 C41 C46 119.50(12) . . ?
C42 C41 N4 119.92(11) . . ?
C46 C41 N4 120.55(11) . . ?
C43 C42 C41 120.48(12) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 120.09(13) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 119.36(13) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 120.92(13) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C45 C46 C41 119.62(13) . . ?
C45 C46 H46 120.2 . . ?
C41 C46 H46 120.2 . . ?

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
C4 O1 C1 C2 1.04(13) . . . . ?
C4 O1 C1 C11 -176.89(9) . . . . ?
O1 C1 C2 C3 -1.44(13) . . . . ?
C11 C1 C2 C3 175.91(12) . . . . ?
O1 C1 C2 C29 174.79(11) . . . . ?
C11 C1 C2 C29 -7.9(2) . . . . ?
C6 N2 C3 C4 -0.36(16) . . . . ?
C6 N2 C3 C2 -178.38(12) . . . . ?
C1 C2 C3 N2 179.49(12) . . . . ?
C29 C2 C3 N2 3.1(2) . . . . ?
C1 C2 C3 C4 1.25(13) . . . . ?
C29 C2 C3 C4 -175.12(11) . . . . ?
C5 N1 C4 O1 -179.72(10) . . . . ?
C5 N1 C4 C3 -0.67(17) . . . . ?
C1 O1 C4 N1 179.01(11) . . . . ?
C1 O1 C4 C3 -0.18(12) . . . . ?
N2 C3 C4 N1 1.71(19) . . . . ?
C2 C3 C4 N1 -179.81(11) . . . . ?
N2 C3 C4 O1 -179.15(10) . . . . ?
C2 C3 C4 O1 -0.67(13) . . . . ?
C4 N1 C5 C10 178.46(11) . . . . ?
C4 N1 C5 C6 -1.45(16) . . . . ?
C3 N2 C6 C7 178.38(11) . . . . ?
C3 N2 C6 C5 -1.69(16) . . . . ?
N1 C5 C6 N2 2.79(18) . . . . ?
C10 C5 C6 N2 -177.12(11) . . . . ?
N1 C5 C6 C7 -177.28(11) . . . . ?
C10 C5 C6 C7 2.81(17) . . . . ?
N2 C6 C7 C8 178.82(12) . . . . ?
C5 C6 C7 C8 -1.11(19) . . . . ?
C6 C7 C8 C9 -1.1(2) . . . . ?
C7 C8 C9 C10 1.6(2) . . . . ?
C8 C9 C10 C5 0.2(2) . . . . ?
N1 C5 C10 C9 177.71(11) . . . . ?
C6 C5 C10 C9 -2.38(18) . . . . ?
C2 C1 C11 C16 158.95(13) . . . . ?
O1 C1 C11 C16 -23.73(15) . . . . ?
C2 C1 C11 C12 -25.5(2) . . . . ?
O1 C1 C11 C12 151.80(11) . . . . ?
C16 C11 C12 C13 0.48(17) . . . . ?
C1 C11 C12 C13 -175.21(11) . . . . ?
C11 C12 C13 C14 -2.20(18) . . . . ?
C23 N3 C14 C15 -161.73(11) . . . . ?
C17 N3 C14 C15 19.01(17) . . . . ?
C23 N3 C14 C13 19.09(18) . . . . ?
C17 N3 C14 C13 -160.17(11) . . . . ?
C12 C13 C14 N3 -179.02(11) . . . . ?
C12 C13 C14 C15 1.77(18) . . . . ?
N3 C14 C15 C16 -178.86(11) . . . . ?
C13 C14 C15 C16 0.35(18) . . . . ?
C14 C15 C16 C11 -2.08(19) . . . . ?
C12 C11 C16 C15 1.65(17) . . . . ?
C1 C11 C16 C15 177.36(11) . . . . ?
C14 N3 C17 C22 -119.12(13) . . . . ?
C23 N3 C17 C22 61.60(16) . . . . ?
C14 N3 C17 C18 60.00(16) . . . . ?
C23 N3 C17 C18 -119.29(14) . . . . ?
C22 C17 C18 C19 1.3(2) . . . . ?
N3 C17 C18 C19 -177.85(13) . . . . ?
C17 C18 C19 C20 -0.4(2) . . . . ?
C18 C19 C20 C21 -0.6(2) . . . . ?
C19 C20 C21 C22 0.7(2) . . . . ?
C18 C17 C22 C21 -1.16(19) . . . . ?
N3 C17 C22 C21 177.96(12) . . . . ?
C20 C21 C22 C17 0.2(2) . . . . ?
C14 N3 C23 C28 -133.99(13) . . . . ?
C17 N3 C23 C28 45.28(16) . . . . ?
C14 N3 C23 C24 46.36(17) . . . . ?
C17 N3 C23 C24 -134.37(13) . . . . ?
C28 C23 C24 C25 1.11(19) . . . . ?
N3 C23 C24 C25 -179.23(12) . . . . ?
C23 C24 C25 C26 -0.1(2) . . . . ?
C24 C25 C26 C27 -0.6(2) . . . . ?
C25 C26 C27 C28 0.3(2) . . . . ?
C26 C27 C28 C23 0.7(2) . . . . ?
C24 C23 C28 C27 -1.38(19) . . . . ?
N3 C23 C28 C27 178.96(12) . . . . ?
C1 C2 C29 C30 141.28(13) . . . . ?
C3 C2 C29 C30 -43.18(17) . . . . ?
C1 C2 C29 C34 -40.60(18) . . . . ?
C3 C2 C29 C34 134.94(13) . . . . ?
C34 C29 C30 C31 1.46(18) . . . . ?
C2 C29 C30 C31 179.64(11) . . . . ?
C29 C30 C31 C32 0.74(19) . . . . ?
C30 C31 C32 C33 -2.26(19) . . . . ?
C30 C31 C32 N4 179.56(11) . . . . ?
C35 N4 C32 C31 -27.56(18) . . . . ?
C41 N4 C32 C31 134.54(13) . . . . ?
C35 N4 C32 C33 154.27(11) . . . . ?
C41 N4 C32 C33 -43.63(16) . . . . ?
C31 C32 C33 C34 1.59(18) . . . . ?
N4 C32 C33 C34 179.84(11) . . . . ?
C32 C33 C34 C29 0.63(18) . . . . ?
C30 C29 C34 C33 -2.14(18) . . . . ?
C2 C29 C34 C33 179.68(11) . . . . ?
C32 N4 C35 C36 -38.40(17) . . . . ?
C41 N4 C35 C36 159.69(12) . . . . ?
C32 N4 C35 C40 143.55(12) . . . . ?
C41 N4 C35 C40 -18.36(17) . . . . ?
C40 C35 C36 C37 -1.00(19) . . . . ?
N4 C35 C36 C37 -179.09(11) . . . . ?
C35 C36 C37 C38 0.2(2) . . . . ?
C36 C37 C38 C39 1.1(2) . . . . ?
C37 C38 C39 C40 -1.5(2) . . . . ?
C38 C39 C40 C35 0.7(2) . . . . ?
C36 C35 C40 C39 0.61(19) . . . . ?
N4 C35 C40 C39 178.71(12) . . . . ?
C35 N4 C41 C42 112.59(13) . . . . ?
C32 N4 C41 C42 -50.14(16) . . . . ?
C35 N4 C41 C46 -65.37(15) . . . . ?
C32 N4 C41 C46 131.90(12) . . . . ?
C46 C41 C42 C43 1.85(19) . . . . ?
N4 C41 C42 C43 -176.14(11) . . . . ?
C41 C42 C43 C44 -0.46(19) . . . . ?
C42 C43 C44 C45 -1.0(2) . . . . ?
C43 C44 C45 C46 1.0(2) . . . . ?
C44 C45 C46 C41 0.4(2) . . . . ?
C42 C41 C46 C45 -1.80(19) . . . . ?
N4 C41 C46 C45 176.17(12) . . . . ?

_refine_diff_density_max         0.177
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_3_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2114577'
loop_
_audit_author_name
_audit_author_address
'dongdong wang'
;xian jiaotong university
China
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2022-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H23 N3 O'
_chemical_formula_weight         489.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   8.7387(5)
_cell_length_b                   9.5225(5)
_cell_length_c                   29.7220(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2473.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    3179
_cell_measurement_theta_min      2.2490
_cell_measurement_theta_max      25.6140

_exptl_crystal_description       rod-like
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.69017
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11425
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.429
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             5441
_reflns_number_gt                4049
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.681
_reflns_Friedel_fraction_max     0.904
_reflns_Friedel_fraction_full    0.938

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1248 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.6(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5441
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.0865
_refine_ls_wR_factor_gt          0.0799
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.7183(2) 0.47019(15) 0.62741(5) 0.0377(4) Uani 1 1 d . . . . .
N1 N 0.6646(3) 0.77729(18) 0.37898(5) 0.0380(5) Uani 1 1 d . . . . .
N2 N 0.6236(2) 0.82074(18) 0.60113(5) 0.0308(5) Uani 1 1 d . . . . .
N3 N 0.6817(2) 0.6493(2) 0.67973(6) 0.0394(5) Uani 1 1 d . . . . .
C1 C 0.6386(3) 0.6825(2) 0.34264(7) 0.0324(6) Uani 1 1 d . . . . .
C2 C 0.5203(3) 0.5876(2) 0.34489(8) 0.0374(6) Uani 1 1 d . . . . .
H2 H 0.4547 0.5883 0.3695 0.045 Uiso 1 1 calc R U . . .
C3 C 0.4984(3) 0.4909(3) 0.31058(9) 0.0471(7) Uani 1 1 d . . . . .
H3 H 0.4189 0.4261 0.3125 0.057 Uiso 1 1 calc R U . . .
C4 C 0.5934(4) 0.4906(3) 0.27399(8) 0.0508(8) Uani 1 1 d . . . . .
H4 H 0.5796 0.4248 0.2512 0.061 Uiso 1 1 calc R U . . .
C5 C 0.7089(4) 0.5874(3) 0.27090(8) 0.0521(8) Uani 1 1 d . . . . .
H5 H 0.7713 0.5887 0.2456 0.062 Uiso 1 1 calc R U . . .
C6 C 0.7336(3) 0.6834(3) 0.30510(7) 0.0426(6) Uani 1 1 d . . . . .
H6 H 0.8132 0.7479 0.3030 0.051 Uiso 1 1 calc R U . . .
C7 C 0.6871(3) 0.9224(2) 0.37090(7) 0.0323(6) Uani 1 1 d . . . . .
C8 C 0.6099(3) 0.9894(2) 0.33596(7) 0.0378(6) Uani 1 1 d . . . . .
H8 H 0.5419 0.9388 0.3182 0.045 Uiso 1 1 calc R U . . .
C9 C 0.6336(3) 1.1298(3) 0.32757(7) 0.0406(6) Uani 1 1 d . . . . .
H9 H 0.5820 1.1730 0.3040 0.049 Uiso 1 1 calc R U . . .
C10 C 0.7326(3) 1.2072(2) 0.35369(8) 0.0412(6) Uani 1 1 d . . . . .
H10 H 0.7483 1.3021 0.3478 0.049 Uiso 1 1 calc R U . . .
C11 C 0.8080(3) 1.1423(2) 0.38856(8) 0.0447(7) Uani 1 1 d . . . . .
H11 H 0.8745 1.1940 0.4065 0.054 Uiso 1 1 calc R U . . .
C12 C 0.7864(3) 1.0009(2) 0.39729(8) 0.0397(6) Uani 1 1 d . . . . .
H12 H 0.8385 0.9583 0.4209 0.048 Uiso 1 1 calc R U . . .
C13 C 0.6623(3) 0.7244(2) 0.42386(7) 0.0291(5) Uani 1 1 d . . . . .
C14 C 0.7465(3) 0.6073(2) 0.43554(7) 0.0286(5) Uani 1 1 d . . . . .
H14 H 0.8020 0.5597 0.4136 0.034 Uiso 1 1 calc R U . . .
C15 C 0.7491(3) 0.5602(2) 0.47962(7) 0.0272(5) Uani 1 1 d . . . . .
H15 H 0.8063 0.4812 0.4869 0.033 Uiso 1 1 calc R U . . .
C16 C 0.6671(3) 0.6295(2) 0.51326(6) 0.0250(5) Uani 1 1 d . . . . .
C17 C 0.5804(3) 0.7463(3) 0.50070(7) 0.0308(5) Uani 1 1 d . . . . .
H17 H 0.5237 0.7937 0.5224 0.037 Uiso 1 1 calc R U . . .
C18 C 0.5772(3) 0.7928(2) 0.45667(7) 0.0328(6) Uani 1 1 d . . . . .
H18 H 0.5178 0.8702 0.4490 0.039 Uiso 1 1 calc R U . . .
C19 C 0.6749(3) 0.5903(2) 0.56152(7) 0.0274(5) Uani 1 1 d . . . . .
C20 C 0.7095(3) 0.4640(2) 0.58027(7) 0.0311(6) Uani 1 1 d . . . . .
C21 C 0.6852(3) 0.6061(2) 0.63863(7) 0.0330(6) Uani 1 1 d . . . . .
C22 C 0.6571(3) 0.6860(2) 0.59890(7) 0.0288(5) Uani 1 1 d . . . . .
C23 C 0.7393(3) 0.3239(2) 0.56223(7) 0.0308(5) Uani 1 1 d . . . . .
C24 C 0.6453(3) 0.2665(2) 0.52922(7) 0.0367(6) Uani 1 1 d . . . . .
H24 H 0.5620 0.3175 0.5186 0.044 Uiso 1 1 calc R U . . .
C25 C 0.6746(3) 0.1349(3) 0.51208(9) 0.0456(7) Uani 1 1 d . . . . .
H25 H 0.6112 0.0973 0.4900 0.055 Uiso 1 1 calc R U . . .
C26 C 0.7977(4) 0.0589(3) 0.52765(9) 0.0516(8) Uani 1 1 d . . . . .
H26 H 0.8167 -0.0305 0.5164 0.062 Uiso 1 1 calc R U . . .
C27 C 0.8925(4) 0.1153(3) 0.55985(9) 0.0535(8) Uani 1 1 d . . . . .
H27 H 0.9769 0.0646 0.5698 0.064 Uiso 1 1 calc R U . . .
C28 C 0.8634(3) 0.2464(3) 0.57750(8) 0.0446(7) Uani 1 1 d . . . . .
H28 H 0.9270 0.2831 0.5997 0.054 Uiso 1 1 calc R U . . .
C29 C 0.6183(3) 0.8744(3) 0.64408(7) 0.0340(6) Uani 1 1 d . . . . .
C30 C 0.6463(3) 0.7904(3) 0.68272(7) 0.0374(6) Uani 1 1 d . . . . .
C31 C 0.6391(3) 0.8535(3) 0.72566(8) 0.0477(7) Uani 1 1 d . . . . .
H31 H 0.6581 0.7999 0.7512 0.057 Uiso 1 1 calc R U . . .
C32 C 0.6047(3) 0.9917(3) 0.72999(9) 0.0545(8) Uani 1 1 d . . . . .
H32 H 0.5986 1.0315 0.7585 0.065 Uiso 1 1 calc R U . . .
C33 C 0.5782(3) 1.0755(3) 0.69199(9) 0.0518(7) Uani 1 1 d . . . . .
H33 H 0.5557 1.1703 0.6955 0.062 Uiso 1 1 calc R U . . .
C34 C 0.5851(3) 1.0185(3) 0.64972(8) 0.0422(6) Uani 1 1 d . . . . .
H34 H 0.5678 1.0749 0.6247 0.051 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C21 1.367(3) . ?
O1 C20 1.404(2) . ?
N1 C7 1.417(3) . ?
N1 C13 1.426(2) . ?
N1 C1 1.426(3) . ?
N2 C22 1.317(3) . ?
N2 C29 1.376(3) . ?
N3 C21 1.290(3) . ?
N3 C30 1.381(3) . ?
C1 C2 1.375(3) . ?
C1 C6 1.391(3) . ?
C2 C3 1.387(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.388(3) . ?
C7 C8 1.393(3) . ?
C8 C9 1.376(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.380(3) . ?
C13 C18 1.388(3) . ?
C14 C15 1.385(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.396(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.396(3) . ?
C16 C19 1.484(3) . ?
C17 C18 1.382(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.360(3) . ?
C19 C22 1.446(3) . ?
C20 C23 1.461(3) . ?
C21 C22 1.426(3) . ?
C23 C28 1.388(3) . ?
C23 C24 1.392(3) . ?
C24 C25 1.377(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.376(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.375(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.378(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.412(3) . ?
C29 C30 1.421(3) . ?
C30 C31 1.412(3) . ?
C31 C32 1.356(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.402(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.370(3) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 O1 C20 105.78(16) . . ?
C7 N1 C13 120.35(17) . . ?
C7 N1 C1 120.74(17) . . ?
C13 N1 C1 118.87(17) . . ?
C22 N2 C29 114.59(18) . . ?
C21 N3 C30 112.1(2) . . ?
C2 C1 C6 119.5(2) . . ?
C2 C1 N1 119.9(2) . . ?
C6 C1 N1 120.6(2) . . ?
C1 C2 C3 120.3(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.5(2) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
C12 C7 C8 118.5(2) . . ?
C12 C7 N1 121.1(2) . . ?
C8 C7 N1 120.4(2) . . ?
C9 C8 C7 120.5(2) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 119.0(2) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 120.9(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C14 C13 C18 119.20(18) . . ?
C14 C13 N1 120.85(19) . . ?
C18 C13 N1 119.93(19) . . ?
C13 C14 C15 120.5(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 121.1(2) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C17 117.59(19) . . ?
C15 C16 C19 123.4(2) . . ?
C17 C16 C19 118.93(19) . . ?
C18 C17 C16 121.3(2) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C13 120.3(2) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C20 C19 C22 105.47(17) . . ?
C20 C19 C16 128.98(19) . . ?
C22 C19 C16 125.40(18) . . ?
C19 C20 O1 112.56(18) . . ?
C19 C20 C23 134.16(19) . . ?
O1 C20 C23 113.28(17) . . ?
N3 C21 O1 122.58(19) . . ?
N3 C21 C22 127.6(2) . . ?
O1 C21 C22 109.84(19) . . ?
N2 C22 C21 121.08(19) . . ?
N2 C22 C19 132.59(19) . . ?
C21 C22 C19 106.34(18) . . ?
C28 C23 C24 118.9(2) . . ?
C28 C23 C20 120.3(2) . . ?
C24 C23 C20 120.8(2) . . ?
C25 C24 C23 120.6(2) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 120.1(3) . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
N2 C29 C34 118.6(2) . . ?
N2 C29 C30 122.3(2) . . ?
C34 C29 C30 119.1(2) . . ?
N3 C30 C31 118.8(2) . . ?
N3 C30 C29 122.3(2) . . ?
C31 C30 C29 118.9(2) . . ?
C32 C31 C30 120.6(2) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 120.8(2) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C29 120.2(2) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?

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
C7 N1 C1 C2 -132.1(2) . . . . ?
C13 N1 C1 C2 45.8(3) . . . . ?
C7 N1 C1 C6 49.0(3) . . . . ?
C13 N1 C1 C6 -133.1(2) . . . . ?
C6 C1 C2 C3 1.8(3) . . . . ?
N1 C1 C2 C3 -177.1(2) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C4 C5 C6 1.9(4) . . . . ?
C4 C5 C6 C1 -1.0(4) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
N1 C1 C6 C5 178.0(2) . . . . ?
C13 N1 C7 C12 37.0(3) . . . . ?
C1 N1 C7 C12 -145.2(2) . . . . ?
C13 N1 C7 C8 -143.3(2) . . . . ?
C1 N1 C7 C8 34.5(3) . . . . ?
C12 C7 C8 C9 0.9(4) . . . . ?
N1 C7 C8 C9 -178.9(2) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C8 C9 C10 C11 -0.1(4) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C10 C11 C12 C7 -0.3(4) . . . . ?
C8 C7 C12 C11 -0.4(4) . . . . ?
N1 C7 C12 C11 179.3(2) . . . . ?
C7 N1 C13 C14 -132.2(2) . . . . ?
C1 N1 C13 C14 50.0(3) . . . . ?
C7 N1 C13 C18 46.4(3) . . . . ?
C1 N1 C13 C18 -131.5(2) . . . . ?
C18 C13 C14 C15 -1.4(3) . . . . ?
N1 C13 C14 C15 177.1(2) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C17 1.1(3) . . . . ?
C14 C15 C16 C19 -175.2(2) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C19 C16 C17 C18 175.8(2) . . . . ?
C16 C17 C18 C13 -0.7(4) . . . . ?
C14 C13 C18 C17 1.8(3) . . . . ?
N1 C13 C18 C17 -176.8(2) . . . . ?
C15 C16 C19 C20 -25.8(4) . . . . ?
C17 C16 C19 C20 158.0(2) . . . . ?
C15 C16 C19 C22 149.3(2) . . . . ?
C17 C16 C19 C22 -27.0(3) . . . . ?
C22 C19 C20 O1 -1.0(3) . . . . ?
C16 C19 C20 O1 174.8(2) . . . . ?
C22 C19 C20 C23 179.0(3) . . . . ?
C16 C19 C20 C23 -5.2(5) . . . . ?
C21 O1 C20 C19 1.0(3) . . . . ?
C21 O1 C20 C23 -178.96(19) . . . . ?
C30 N3 C21 O1 179.8(2) . . . . ?
C30 N3 C21 C22 -0.2(4) . . . . ?
C20 O1 C21 N3 179.4(2) . . . . ?
C20 O1 C21 C22 -0.5(3) . . . . ?
C29 N2 C22 C21 -0.2(3) . . . . ?
C29 N2 C22 C19 -179.6(2) . . . . ?
N3 C21 C22 N2 0.4(4) . . . . ?
O1 C21 C22 N2 -179.6(2) . . . . ?
N3 C21 C22 C19 180.0(2) . . . . ?
O1 C21 C22 C19 0.0(3) . . . . ?
C20 C19 C22 N2 -179.9(3) . . . . ?
C16 C19 C22 N2 4.1(4) . . . . ?
C20 C19 C22 C21 0.6(2) . . . . ?
C16 C19 C22 C21 -175.4(2) . . . . ?
C19 C20 C23 C28 133.6(3) . . . . ?
O1 C20 C23 C28 -46.5(3) . . . . ?
C19 C20 C23 C24 -45.7(4) . . . . ?
O1 C20 C23 C24 134.2(2) . . . . ?
C28 C23 C24 C25 0.2(3) . . . . ?
C20 C23 C24 C25 179.5(2) . . . . ?
C23 C24 C25 C26 0.0(4) . . . . ?
C24 C25 C26 C27 -0.9(4) . . . . ?
C25 C26 C27 C28 1.5(4) . . . . ?
C26 C27 C28 C23 -1.2(4) . . . . ?
C24 C23 C28 C27 0.4(3) . . . . ?
C20 C23 C28 C27 -178.9(2) . . . . ?
C22 N2 C29 C34 179.2(2) . . . . ?
C22 N2 C29 C30 -0.2(3) . . . . ?
C21 N3 C30 C31 -179.6(2) . . . . ?
C21 N3 C30 C29 -0.2(4) . . . . ?
N2 C29 C30 N3 0.4(4) . . . . ?
C34 C29 C30 N3 -179.0(2) . . . . ?
N2 C29 C30 C31 179.8(2) . . . . ?
C34 C29 C30 C31 0.4(3) . . . . ?
N3 C30 C31 C32 -180.0(3) . . . . ?
C29 C30 C31 C32 0.6(4) . . . . ?
C30 C31 C32 C33 -1.1(5) . . . . ?
C31 C32 C33 C34 0.7(5) . . . . ?
C32 C33 C34 C29 0.3(4) . . . . ?
N2 C29 C34 C33 179.7(2) . . . . ?
C30 C29 C34 C33 -0.8(4) . . . . ?

_refine_diff_density_max         0.135
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.035

