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

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

data_s
_database_code_depnum_ccdc_archive 'CCDC 2093258'
loop_
_audit_author_name
_audit_author_address
'Yi-Zhong Shi'
;Soochow University
China
;
_audit_update_record             
;
2021-06-30 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_audit_creation_date             2020-01-07
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C32 H21 N5 O'
_chemical_formula_sum            'C32 H21 N5 O'
_chemical_formula_weight         491.54
_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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8282(7)
_cell_length_b                   11.3404(9)
_cell_length_c                   12.6580(11)
_cell_angle_alpha                77.201(5)
_cell_angle_beta                 72.157(5)
_cell_angle_gamma                77.155(5)
_cell_volume                     1159.94(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3518
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      3.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker,2014/5)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.5622
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7341
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.326
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_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                2520
_reflns_number_total             4510
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4510
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0447P)²+0.6774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1607
_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:
 C10(H10), C11(H11), C13(H13), C14(H14), C16(H16), C17(H17), C19(H19),
 C20(H20), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C30(H30), C31(H31),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.6651(2) 0.43755(18) -0.14448(18) 0.0380(6) Uani 1 1 d . . . . .
N1 N 0.4391(3) 0.2925(2) 0.0024(2) 0.0316(6) Uani 1 1 d . . . . .
N2 N -0.1260(3) 0.0854(2) 0.4159(2) 0.0319(6) Uani 1 1 d . . . . .
N3 N -0.2413(3) -0.0960(2) 0.5017(2) 0.0292(6) Uani 1 1 d . . . . .
N4 N -0.0339(4) -0.4804(3) 0.3660(3) 0.0594(9) Uani 1 1 d . . . . .
N5 N -0.5980(4) 0.0892(2) 0.7353(2) 0.0456(7) Uani 1 1 d . . . . .
C3 C 0.3884(3) 0.3998(2) -0.0669(2) 0.0257(6) Uani 1 1 d . . . . .
C4 C 0.6037(3) 0.2579(2) -0.0028(2) 0.0243(6) Uani 1 1 d . . . . .
C6 C 0.5016(3) 0.4706(2) -0.1384(2) 0.0262(6) Uani 1 1 d . . . . .
C8 C 0.7136(3) 0.3311(3) -0.0764(2) 0.0270(6) Uani 1 1 d . . . . .
C9 C 0.1004(3) 0.0935(2) 0.2486(2) 0.0244(6) Uani 1 1 d . . . . .
C10 C 0.8752(3) 0.3006(3) -0.0833(2) 0.0322(7) Uani 1 1 d . . . . .
H10 H 0.946567 0.350205 -0.132757 0.039 Uiso 1 1 calc R U . . .
C11 C 0.6625(3) 0.1553(2) 0.0645(2) 0.0278(7) Uani 1 1 d . . . . .
H11 H 0.591427 0.106427 0.115422 0.033 Uiso 1 1 calc R U . . .
C12 C -0.0184(3) 0.0247(3) 0.3361(2) 0.0267(7) Uani 1 1 d . . . . .
C13 C -0.0209(3) -0.0955(2) 0.3372(2) 0.0282(7) Uani 1 1 d . . . . .
H13 H 0.052414 -0.136987 0.281780 0.034 Uiso 1 1 calc R U . . .
C14 C 0.3095(3) 0.1105(2) 0.0732(2) 0.0290(7) Uani 1 1 d . . . . .
H14 H 0.374186 0.076888 0.010283 0.035 Uiso 1 1 calc R U . . .
C15 C -0.2335(3) 0.0216(3) 0.4957(2) 0.0306(7) Uani 1 1 d . . . . .
C16 C 0.8259(4) 0.1244(3) 0.0572(3) 0.0330(7) Uani 1 1 d . . . . .
H16 H 0.863826 0.054687 0.102562 0.040 Uiso 1 1 calc R U . . .
C17 C 0.1851(4) 0.5412(3) -0.1424(3) 0.0339(7) Uani 1 1 d . . . . .
H17 H 0.077853 0.564982 -0.143939 0.041 Uiso 1 1 calc R U . . .
C18 C 0.3229(3) 0.2259(2) 0.0851(2) 0.0265(7) Uani 1 1 d . . . . .
C19 C 0.4578(4) 0.5748(3) -0.2089(2) 0.0317(7) Uani 1 1 d . . . . .
H19 H 0.535400 0.621044 -0.255247 0.038 Uiso 1 1 calc R U . . .
C20 C 0.1144(3) 0.2102(3) 0.2591(2) 0.0278(7) Uani 1 1 d . . . . .
H20 H 0.048538 0.244476 0.321357 0.033 Uiso 1 1 calc R U . . .
C21 C -0.1335(4) -0.1547(3) 0.4214(2) 0.0311(7) Uani 1 1 d . . . . .
C22 C 0.2241(3) 0.2756(3) 0.1791(2) 0.0295(7) Uani 1 1 d . . . . .
H22 H 0.232133 0.353038 0.187917 0.035 Uiso 1 1 calc R U . . .
C23 C -0.3529(4) 0.0861(3) 0.5840(2) 0.0305(7) Uani 1 1 d . . . . .
C24 C 0.2001(3) 0.0451(3) 0.1545(2) 0.0284(7) Uani 1 1 d . . . . .
H24 H 0.193269 -0.032747 0.146012 0.034 Uiso 1 1 calc R U . . .
C25 C 0.2988(4) 0.6111(3) -0.2109(2) 0.0353(7) Uani 1 1 d . . . . .
H25 H 0.268454 0.681966 -0.258151 0.042 Uiso 1 1 calc R U . . .
C26 C 0.2292(3) 0.4364(2) -0.0715(2) 0.0291(7) Uani 1 1 d . . . . .
H26 H 0.151453 0.389697 -0.026373 0.035 Uiso 1 1 calc R U . . .
C27 C 0.9324(4) 0.1967(3) -0.0170(3) 0.0372(8) Uani 1 1 d . . . . .
H27 H 1.042231 0.175481 -0.022510 0.045 Uiso 1 1 calc R U . . .
C29 C -0.1456(4) -0.2837(3) 0.4265(2) 0.0344(7) Uani 1 1 d . . . . .
C30 C -0.4848(4) 0.0355(3) 0.6545(3) 0.0364(7) Uani 1 1 d . . . . .
H30 H -0.495665 -0.040941 0.645149 0.044 Uiso 1 1 calc R U . . .
C31 C -0.0206(4) -0.3642(3) 0.3688(3) 0.0465(9) Uani 1 1 d . . . . .
H31 H 0.076680 -0.337076 0.330213 0.056 Uiso 1 1 calc R U . . .
C32 C -0.3358(5) 0.1988(3) 0.6000(3) 0.0464(9) Uani 1 1 d . . . . .
H32 H -0.248137 0.235647 0.555255 0.056 Uiso 1 1 calc R U . . .
C33 C -0.1764(5) -0.5156(3) 0.4242(3) 0.0536(10) Uani 1 1 d . . . . .
H33 H -0.190033 -0.593866 0.421722 0.064 Uiso 1 1 calc R U . . .
C34 C -0.2862(4) -0.3290(3) 0.4875(3) 0.0462(9) Uani 1 1 d . . . . .
H34 H -0.370966 -0.279211 0.529664 0.055 Uiso 1 1 calc R U . . .
C35 C -0.3017(5) -0.4445(3) 0.4864(3) 0.0480(9) Uani 1 1 d . . . . .
H35 H -0.396114 -0.474725 0.527303 0.058 Uiso 1 1 calc R U . . .
C36 C -0.4493(5) 0.2553(3) 0.6825(3) 0.0550(11) Uani 1 1 d . . . . .
H36 H -0.439956 0.331189 0.694195 0.066 Uiso 1 1 calc R U . . .
C37 C -0.5779(5) 0.1983(3) 0.7479(3) 0.0533(10) Uani 1 1 d . . . . .
H37 H -0.654273 0.237627 0.803580 0.064 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 C6 1.391(3) . ?
O1 C8 1.385(3) . ?
N1 C3 1.406(3) . ?
N1 C4 1.403(3) . ?
N1 C18 1.434(3) . ?
N2 C12 1.352(4) . ?
N2 C15 1.355(3) . ?
N3 C15 1.334(4) . ?
N3 C21 1.345(4) . ?
N4 C31 1.357(4) . ?
N4 C33 1.346(5) . ?
N5 C30 1.339(4) . ?
N5 C37 1.338(4) . ?
C3 C6 1.394(4) . ?
C3 C26 1.390(4) . ?
C4 C8 1.399(4) . ?
C4 C11 1.384(4) . ?
C6 C19 1.373(4) . ?
C8 C10 1.372(4) . ?
C9 C12 1.485(4) . ?
C9 C20 1.394(4) . ?
C9 C24 1.388(4) . ?
C10 H10 0.9300 . ?
C10 C27 1.380(4) . ?
C11 H11 0.9300 . ?
C11 C16 1.386(4) . ?
C12 C13 1.364(4) . ?
C13 H13 0.9300 . ?
C13 C21 1.380(4) . ?
C14 H14 0.9300 . ?
C14 C18 1.384(4) . ?
C14 C24 1.383(4) . ?
C15 C23 1.482(4) . ?
C16 H16 0.9300 . ?
C16 C27 1.378(4) . ?
C17 H17 0.9300 . ?
C17 C25 1.379(4) . ?
C17 C26 1.380(4) . ?
C18 C22 1.391(4) . ?
C19 H19 0.9300 . ?
C19 C25 1.379(4) . ?
C20 H20 0.9300 . ?
C20 C22 1.378(4) . ?
C21 C29 1.476(4) . ?
C22 H22 0.9300 . ?
C23 C30 1.383(4) . ?
C23 C32 1.384(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C29 C31 1.393(4) . ?
C29 C34 1.386(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32 C36 1.369(5) . ?
C33 H33 0.9300 . ?
C33 C35 1.358(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.351(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.380(5) . ?
C37 H37 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
C8 O1 C6 117.9(2) . . ?
C3 N1 C18 120.3(2) . . ?
C4 N1 C3 119.1(2) . . ?
C4 N1 C18 120.2(2) . . ?
C12 N2 C15 117.1(3) . . ?
C15 N3 C21 116.7(3) . . ?
C33 N4 C31 116.0(3) . . ?
C37 N5 C30 116.4(3) . . ?
C6 C3 N1 119.6(3) . . ?
C26 C3 N1 122.6(3) . . ?
C26 C3 C6 117.7(3) . . ?
C8 C4 N1 119.4(2) . . ?
C11 C4 N1 122.6(2) . . ?
C11 C4 C8 118.0(3) . . ?
O1 C6 C3 121.9(2) . . ?
C19 C6 O1 116.5(3) . . ?
C19 C6 C3 121.6(3) . . ?
O1 C8 C4 122.1(3) . . ?
C10 C8 O1 116.9(3) . . ?
C10 C8 C4 121.0(3) . . ?
C20 C9 C12 120.3(3) . . ?
C24 C9 C12 121.8(3) . . ?
C24 C9 C20 117.9(3) . . ?
C8 C10 H10 119.9 . . ?
C8 C10 C27 120.3(3) . . ?
C27 C10 H10 119.9 . . ?
C4 C11 H11 119.6 . . ?
C4 C11 C16 120.9(3) . . ?
C16 C11 H11 119.6 . . ?
N2 C12 C9 117.6(3) . . ?
N2 C12 C13 120.4(3) . . ?
C13 C12 C9 122.1(3) . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C21 119.3(3) . . ?
C21 C13 H13 120.4 . . ?
C18 C14 H14 119.9 . . ?
C24 C14 H14 119.9 . . ?
C24 C14 C18 120.2(3) . . ?
N2 C15 C23 118.2(3) . . ?
N3 C15 N2 125.3(3) . . ?
N3 C15 C23 116.5(3) . . ?
C11 C16 H16 119.9 . . ?
C27 C16 C11 120.2(3) . . ?
C27 C16 H16 119.9 . . ?
C25 C17 H17 119.7 . . ?
C25 C17 C26 120.5(3) . . ?
C26 C17 H17 119.7 . . ?
C14 C18 N1 120.3(3) . . ?
C14 C18 C22 119.3(3) . . ?
C22 C18 N1 120.4(3) . . ?
C6 C19 H19 120.0 . . ?
C6 C19 C25 120.0(3) . . ?
C25 C19 H19 120.0 . . ?
C9 C20 H20 119.4 . . ?
C22 C20 C9 121.3(3) . . ?
C22 C20 H20 119.4 . . ?
N3 C21 C13 121.2(3) . . ?
N3 C21 C29 116.5(3) . . ?
C13 C21 C29 122.3(3) . . ?
C18 C22 H22 120.0 . . ?
C20 C22 C18 120.1(3) . . ?
C20 C22 H22 120.0 . . ?
C30 C23 C15 121.4(3) . . ?
C30 C23 C32 117.4(3) . . ?
C32 C23 C15 121.2(3) . . ?
C9 C24 H24 119.4 . . ?
C14 C24 C9 121.2(3) . . ?
C14 C24 H24 119.4 . . ?
C17 C25 H25 120.3 . . ?
C19 C25 C17 119.4(3) . . ?
C19 C25 H25 120.3 . . ?
C3 C26 H26 119.6 . . ?
C17 C26 C3 120.7(3) . . ?
C17 C26 H26 119.6 . . ?
C10 C27 H27 120.2 . . ?
C16 C27 C10 119.6(3) . . ?
C16 C27 H27 120.2 . . ?
C31 C29 C21 122.4(3) . . ?
C34 C29 C21 120.7(3) . . ?
C34 C29 C31 116.9(3) . . ?
N5 C30 C23 124.5(3) . . ?
N5 C30 H30 117.8 . . ?
C23 C30 H30 117.8 . . ?
N4 C31 C29 123.2(3) . . ?
N4 C31 H31 118.4 . . ?
C29 C31 H31 118.4 . . ?
C23 C32 H32 120.4 . . ?
C36 C32 C23 119.3(3) . . ?
C36 C32 H32 120.4 . . ?
N4 C33 H33 117.8 . . ?
N4 C33 C35 124.3(3) . . ?
C35 C33 H33 117.8 . . ?
C29 C34 H34 119.6 . . ?
C35 C34 C29 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C33 C35 H35 120.7 . . ?
C34 C35 C33 118.6(3) . . ?
C34 C35 H35 120.7 . . ?
C32 C36 H36 120.4 . . ?
C32 C36 C37 119.1(3) . . ?
C37 C36 H36 120.4 . . ?
N5 C37 C36 123.3(3) . . ?
N5 C37 H37 118.4 . . ?
C36 C37 H37 118.4 . . ?

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 C6 C19 C25 177.5(3) . . . . ?
O1 C8 C10 C27 179.2(3) . . . . ?
N1 C3 C6 O1 0.8(4) . . . . ?
N1 C3 C6 C19 178.9(3) . . . . ?
N1 C3 C26 C17 -178.8(3) . . . . ?
N1 C4 C8 O1 0.2(4) . . . . ?
N1 C4 C8 C10 179.6(3) . . . . ?
N1 C4 C11 C16 -179.8(3) . . . . ?
N1 C18 C22 C20 -178.9(3) . . . . ?
N2 C12 C13 C21 -0.7(4) . . . . ?
N2 C15 C23 C30 167.3(3) . . . . ?
N2 C15 C23 C32 -13.5(4) . . . . ?
N3 C15 C23 C30 -12.8(4) . . . . ?
N3 C15 C23 C32 166.5(3) . . . . ?
N3 C21 C29 C31 -163.1(3) . . . . ?
N3 C21 C29 C34 18.8(4) . . . . ?
N4 C33 C35 C34 2.5(6) . . . . ?
C3 N1 C4 C8 0.3(4) . . . . ?
C3 N1 C4 C11 178.4(3) . . . . ?
C3 N1 C18 C14 112.1(3) . . . . ?
C3 N1 C18 C22 -68.9(4) . . . . ?
C3 C6 C19 C25 -0.7(4) . . . . ?
C4 N1 C3 C6 -0.8(4) . . . . ?
C4 N1 C3 C26 176.1(3) . . . . ?
C4 N1 C18 C14 -74.0(4) . . . . ?
C4 N1 C18 C22 104.9(3) . . . . ?
C4 C8 C10 C27 -0.2(5) . . . . ?
C4 C11 C16 C27 0.6(4) . . . . ?
C6 O1 C8 C4 -0.3(4) . . . . ?
C6 O1 C8 C10 -179.7(3) . . . . ?
C6 C3 C26 C17 -1.8(4) . . . . ?
C6 C19 C25 C17 -0.5(4) . . . . ?
C8 O1 C6 C3 -0.2(4) . . . . ?
C8 O1 C6 C19 -178.4(3) . . . . ?
C8 C4 C11 C16 -1.6(4) . . . . ?
C8 C10 C27 C16 -0.9(5) . . . . ?
C9 C12 C13 C21 179.4(3) . . . . ?
C9 C20 C22 C18 0.4(4) . . . . ?
C11 C4 C8 O1 -178.0(3) . . . . ?
C11 C4 C8 C10 1.4(4) . . . . ?
C11 C16 C27 C10 0.6(5) . . . . ?
C12 N2 C15 N3 0.2(4) . . . . ?
C12 N2 C15 C23 -179.9(2) . . . . ?
C12 C9 C20 C22 179.8(2) . . . . ?
C12 C9 C24 C14 179.5(3) . . . . ?
C12 C13 C21 N3 0.5(4) . . . . ?
C12 C13 C21 C29 178.6(3) . . . . ?
C13 C21 C29 C31 18.7(5) . . . . ?
C13 C21 C29 C34 -159.4(3) . . . . ?
C14 C18 C22 C20 0.0(4) . . . . ?
C15 N2 C12 C9 -179.8(2) . . . . ?
C15 N2 C12 C13 0.3(4) . . . . ?
C15 N3 C21 C13 -0.1(4) . . . . ?
C15 N3 C21 C29 -178.3(2) . . . . ?
C15 C23 C30 N5 -179.4(3) . . . . ?
C15 C23 C32 C36 179.8(3) . . . . ?
C18 N1 C3 C6 173.2(3) . . . . ?
C18 N1 C3 C26 -9.9(4) . . . . ?
C18 N1 C4 C8 -173.6(3) . . . . ?
C18 N1 C4 C11 4.5(4) . . . . ?
C18 C14 C24 C9 0.8(4) . . . . ?
C20 C9 C12 N2 9.3(4) . . . . ?
C20 C9 C12 C13 -170.8(3) . . . . ?
C20 C9 C24 C14 -0.4(4) . . . . ?
C21 N3 C15 N2 -0.3(4) . . . . ?
C21 N3 C15 C23 179.7(2) . . . . ?
C21 C29 C31 N4 -175.1(3) . . . . ?
C21 C29 C34 C35 175.6(3) . . . . ?
C23 C32 C36 C37 0.2(5) . . . . ?
C24 C9 C12 N2 -170.7(2) . . . . ?
C24 C9 C12 C13 9.3(4) . . . . ?
C24 C9 C20 C22 -0.2(4) . . . . ?
C24 C14 C18 N1 178.3(2) . . . . ?
C24 C14 C18 C22 -0.6(4) . . . . ?
C25 C17 C26 C3 0.7(5) . . . . ?
C26 C3 C6 O1 -176.3(2) . . . . ?
C26 C3 C6 C19 1.8(4) . . . . ?
C26 C17 C25 C19 0.5(5) . . . . ?
C29 C34 C35 C33 0.0(5) . . . . ?
C30 N5 C37 C36 0.3(5) . . . . ?
C30 C23 C32 C36 -0.9(5) . . . . ?
C31 N4 C33 C35 -2.1(5) . . . . ?
C31 C29 C34 C35 -2.6(5) . . . . ?
C32 C23 C30 N5 1.3(5) . . . . ?
C32 C36 C37 N5 0.1(5) . . . . ?
C33 N4 C31 C29 -0.8(5) . . . . ?
C34 C29 C31 N4 3.0(5) . . . . ?
C37 N5 C30 C23 -1.0(5) . . . . ?

_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_1
_database_code_depnum_ccdc_archive 'CCDC 2093260'
loop_
_audit_author_name
_audit_author_address
'Yi-Zhong Shi'
;Soochow University
China
;
_audit_update_record             
;
2021-06-30 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_audit_creation_date             2020-01-07
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C31 H20 N6 O'
_chemical_formula_sum            'C31 H20 N6 O'
_chemical_formula_weight         492.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9007(9)
_cell_length_b                   11.3755(11)
_cell_length_c                   12.5853(14)
_cell_angle_alpha                77.479(4)
_cell_angle_beta                 71.844(5)
_cell_angle_gamma                75.912(4)
_cell_volume                     1160.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.000
_cell_measurement_theta_min      4.680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker,2014/5)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28212
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.634
_diffrn_reflns_theta_min         2.340
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           42.0
_diffrn_source_power             1.89
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3713
_reflns_number_total             5363
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0955P)²+0.4116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1852
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C24(H24), C25(H25), C26(H26),
  C28(H28), C29(H29), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_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 -0.15750(18) 0.06223(14) 0.63989(13) 0.0491(4) Uani 1 1 d . . . . .
N1 N 0.06351(19) 0.20518(15) 0.49353(15) 0.0390(4) Uani 1 1 d . . . . .
N2 N 1.0877(3) 0.40871(18) -0.23566(16) 0.0553(5) Uani 1 1 d . . . . .
N3 N 0.62353(19) 0.41313(14) 0.08856(13) 0.0324(4) Uani 1 1 d . . . . .
N4 N 0.7331(2) 0.59392(14) 0.00466(13) 0.0345(4) Uani 1 1 d . . . . .
N5 N 0.7796(3) 0.9457(2) 0.0071(2) 0.0700(7) Uani 1 1 d . . . . .
N6 N 0.5183(3) 0.98090(19) 0.13634(18) 0.0690(7) Uani 1 1 d . . . . .
C1 C 0.1152(2) 0.10091(16) 0.56605(15) 0.0308(4) Uani 1 1 d . . . . .
C2 C 0.0033(2) 0.03166(17) 0.63767(16) 0.0328(4) Uani 1 1 d . . . . .
C3 C 0.0482(3) -0.06994(18) 0.71149(17) 0.0410(5) Uani 1 1 d . . . . .
H3 H -0.031130 -0.116523 0.759490 0.049 Uiso 1 1 d R U . . .
C4 C 0.2061(3) -0.10535(19) 0.71523(18) 0.0466(5) Uani 1 1 d . . . . .
H4 H 0.237972 -0.176109 0.766438 0.056 Uiso 1 1 d R U . . .
C5 C 0.3176(3) -0.0367(2) 0.64626(19) 0.0449(5) Uani 1 1 d . . . . .
H5 H 0.427660 -0.059576 0.648908 0.054 Uiso 1 1 d R U . . .
C6 C 0.2727(2) 0.06521(18) 0.57200(17) 0.0373(5) Uani 1 1 d . . . . .
H6 H 0.351624 0.111894 0.523535 0.045 Uiso 1 1 d R U . . .
C7 C -0.1005(2) 0.24079(16) 0.49965(16) 0.0303(4) Uani 1 1 d . . . . .
C8 C -0.2077(2) 0.16883(17) 0.57242(16) 0.0331(4) Uani 1 1 d . . . . .
C9 C -0.3693(2) 0.1991(2) 0.57952(18) 0.0435(5) Uani 1 1 d . . . . .
H9 H -0.440030 0.146719 0.629713 0.052 Uiso 1 1 d R U . . .
C10 C -0.4283(3) 0.3034(2) 0.5140(2) 0.0486(6) Uani 1 1 d . . . . .
H10 H -0.541918 0.326134 0.521830 0.058 Uiso 1 1 d R U . . .
C11 C -0.3242(2) 0.37514(19) 0.44006(19) 0.0427(5) Uani 1 1 d . . . . .
H11 H -0.364545 0.445727 0.392159 0.051 Uiso 1 1 d R U . . .
C12 C -0.1619(2) 0.34453(17) 0.43271(17) 0.0343(4) Uani 1 1 d . . . . .
H12 H -0.089285 0.394602 0.380984 0.041 Uiso 1 1 d R U . . .
C13 C 0.1774(2) 0.27248(17) 0.41257(16) 0.0326(4) Uani 1 1 d . . . . .
C14 C 0.1879(2) 0.38602(17) 0.42954(17) 0.0347(4) Uani 1 1 d . . . . .
H14 H 0.120324 0.418767 0.496474 0.042 Uiso 1 1 d R U . . .
C15 C 0.2953(2) 0.45234(17) 0.34994(16) 0.0342(4) Uani 1 1 d . . . . .
H15 H 0.301022 0.531860 0.360998 0.041 Uiso 1 1 d R U . . .
C16 C 0.3954(2) 0.40549(16) 0.25313(15) 0.0291(4) Uani 1 1 d . . . . .
C17 C 0.3839(2) 0.29029(17) 0.23785(16) 0.0327(4) Uani 1 1 d . . . . .
H17 H 0.451651 0.256909 0.171270 0.039 Uiso 1 1 d R U . . .
C18 C 0.2756(2) 0.22436(17) 0.31642(17) 0.0343(4) Uani 1 1 d . . . . .
H18 H 0.267885 0.145407 0.305263 0.041 Uiso 1 1 d R U . . .
C19 C 0.5120(2) 0.47473(16) 0.16718(15) 0.0300(4) Uani 1 1 d . . . . .
C20 C 0.5080(2) 0.59733(17) 0.16690(16) 0.0350(4) Uani 1 1 d . . . . .
H20 H 0.427471 0.642518 0.221801 0.042 Uiso 1 1 d R U . . .
C21 C 0.6213(2) 0.65469(17) 0.08318(16) 0.0339(4) Uani 1 1 d . . . . .
C22 C 0.7291(2) 0.47584(17) 0.01092(15) 0.0322(4) Uani 1 1 d . . . . .
C23 C 0.6289(3) 0.78417(18) 0.07680(17) 0.0399(5) Uani 1 1 d . . . . .
C24 C 0.5066(3) 0.8660(2) 0.13649(19) 0.0522(6) Uani 1 1 d . . . . .
H24 H 0.407691 0.839670 0.180040 0.063 Uiso 1 1 d R U . . .
C25 C 0.6558(4) 1.0119(2) 0.0741(2) 0.0702(8) Uani 1 1 d . . . . .
H25 H 0.668300 1.092980 0.075703 0.084 Uiso 1 1 d R U . . .
C26 C 0.7644(3) 0.8311(2) 0.0099(2) 0.0547(6) Uani 1 1 d . . . . .
H26 H 0.851191 0.779596 -0.035989 0.066 Uiso 1 1 d R U . . .
C27 C 0.8521(2) 0.40913(17) -0.07644(16) 0.0345(4) Uani 1 1 d . . . . .
C28 C 0.9731(3) 0.4641(2) -0.15502(19) 0.0450(5) Uani 1 1 d . . . . .
H28 H 0.974202 0.547362 -0.151673 0.054 Uiso 1 1 d R U . . .
C29 C 1.0818(3) 0.2944(2) -0.2401(2) 0.0549(6) Uani 1 1 d . . . . .
H29 H 1.162225 0.255139 -0.299154 0.066 Uiso 1 1 d R U . . .
C30 C 0.9675(3) 0.2318(2) -0.1670(2) 0.0619(7) Uani 1 1 d . . . . .
H30 H 0.968462 0.148714 -0.172532 0.074 Uiso 1 1 d R U . . .
C31 C 0.8511(3) 0.2901(2) -0.0842(2) 0.0535(6) Uani 1 1 d . . . . .
H31 H 0.767987 0.249684 -0.032073 0.064 Uiso 1 1 d 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 C2 1.381(2) . ?
O1 C8 1.385(2) . ?
N1 C1 1.406(2) . ?
N1 C7 1.399(2) . ?
N1 C13 1.431(2) . ?
N2 C28 1.336(3) . ?
N2 C29 1.328(3) . ?
N3 C19 1.344(2) . ?
N3 C22 1.341(2) . ?
N4 C21 1.339(3) . ?
N4 C22 1.337(2) . ?
N5 C25 1.336(4) . ?
N5 C26 1.335(3) . ?
N6 C24 1.336(3) . ?
N6 C25 1.315(4) . ?
C1 C2 1.393(3) . ?
C1 C6 1.383(3) . ?
C2 C3 1.378(3) . ?
C3 H3 0.9600 . ?
C3 C4 1.378(3) . ?
C4 H4 0.9599 . ?
C4 C5 1.376(3) . ?
C5 H5 0.9600 . ?
C5 C6 1.384(3) . ?
C6 H6 0.9601 . ?
C7 C8 1.389(2) . ?
C7 C12 1.394(3) . ?
C8 C9 1.374(3) . ?
C9 H9 0.9600 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9600 . ?
C10 C11 1.375(3) . ?
C11 H11 0.9600 . ?
C11 C12 1.380(3) . ?
C12 H12 0.9601 . ?
C13 C14 1.383(3) . ?
C13 C18 1.387(3) . ?
C14 H14 0.9600 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9599 . ?
C15 C16 1.391(3) . ?
C16 C17 1.397(3) . ?
C16 C19 1.482(2) . ?
C17 H17 0.9601 . ?
C17 C18 1.380(2) . ?
C18 H18 0.9600 . ?
C19 C20 1.386(3) . ?
C20 H20 0.9600 . ?
C20 C21 1.383(3) . ?
C21 C23 1.475(3) . ?
C22 C27 1.480(3) . ?
C23 C24 1.384(3) . ?
C23 C26 1.391(3) . ?
C24 H24 0.9600 . ?
C25 H25 0.9600 . ?
C26 H26 0.9600 . ?
C27 C28 1.387(3) . ?
C27 C31 1.381(3) . ?
C28 H28 0.9601 . ?
C29 H29 0.9600 . ?
C29 C30 1.369(3) . ?
C30 H30 0.9600 . ?
C30 C31 1.376(3) . ?
C31 H31 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C8 117.93(14) . . ?
C1 N1 C13 120.56(15) . . ?
C7 N1 C1 119.15(15) . . ?
C7 N1 C13 120.28(15) . . ?
C29 N2 C28 116.8(2) . . ?
C22 N3 C19 116.90(16) . . ?
C22 N4 C21 116.79(16) . . ?
C25 N5 C26 115.2(2) . . ?
C25 N6 C24 114.9(2) . . ?
C2 C1 N1 119.25(17) . . ?
C6 C1 N1 122.83(16) . . ?
C6 C1 C2 117.89(17) . . ?
O1 C2 C1 122.00(16) . . ?
C3 C2 O1 116.83(17) . . ?
C3 C2 C1 121.16(18) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.24(19) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.27(19) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 120.5(2) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 120.89(19) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 N1 119.48(16) . . ?
C8 C7 C12 117.80(17) . . ?
C12 C7 N1 122.69(16) . . ?
O1 C8 C7 122.01(17) . . ?
C9 C8 O1 116.56(16) . . ?
C9 C8 C7 121.42(18) . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 119.93(19) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 119.76(19) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.28(19) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.0 . . ?
C11 C12 C7 120.79(18) . . ?
C11 C12 H12 120.2 . . ?
C14 C13 N1 120.02(18) . . ?
C14 C13 C18 120.11(17) . . ?
C18 C13 N1 119.86(17) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.00(18) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.78(18) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C17 118.41(16) . . ?
C15 C16 C19 121.62(17) . . ?
C17 C16 C19 119.97(17) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.02(18) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 119.66(18) . . ?
C17 C18 H18 120.6 . . ?
N3 C19 C16 116.96(16) . . ?
N3 C19 C20 120.85(16) . . ?
C20 C19 C16 122.19(17) . . ?
C19 C20 H20 121.4 . . ?
C21 C20 C19 118.22(18) . . ?
C21 C20 H20 120.3 . . ?
N4 C21 C20 121.33(17) . . ?
N4 C21 C23 116.32(16) . . ?
C20 C21 C23 122.34(19) . . ?
N3 C22 C27 117.42(17) . . ?
N4 C22 N3 125.92(18) . . ?
N4 C22 C27 116.66(16) . . ?
C24 C23 C21 123.57(19) . . ?
C24 C23 C26 115.6(2) . . ?
C26 C23 C21 120.8(2) . . ?
N6 C24 C23 123.4(2) . . ?
N6 C24 H24 117.8 . . ?
C23 C24 H24 118.9 . . ?
N5 C25 H25 115.7 . . ?
N6 C25 N5 128.2(2) . . ?
N6 C25 H25 116.1 . . ?
N5 C26 C23 122.5(2) . . ?
N5 C26 H26 118.2 . . ?
C23 C26 H26 119.3 . . ?
C28 C27 C22 121.33(18) . . ?
C31 C27 C22 121.70(18) . . ?
C31 C27 C28 117.0(2) . . ?
N2 C28 C27 124.2(2) . . ?
N2 C28 H28 117.9 . . ?
C27 C28 H28 118.0 . . ?
N2 C29 H29 117.0 . . ?
N2 C29 C30 123.8(2) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 H30 121.2 . . ?
C29 C30 C31 118.5(2) . . ?
C31 C30 H30 120.4 . . ?
C27 C31 H31 119.3 . . ?
C30 C31 C27 119.8(2) . . ?
C30 C31 H31 121.0 . . ?

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 C2 C3 C4 -179.20(19) . . . . ?
O1 C8 C9 C10 -179.4(2) . . . . ?
N1 C1 C2 O1 -0.1(3) . . . . ?
N1 C1 C2 C3 -178.85(19) . . . . ?
N1 C1 C6 C5 178.7(2) . . . . ?
N1 C7 C8 O1 0.1(3) . . . . ?
N1 C7 C8 C9 -178.73(19) . . . . ?
N1 C7 C12 C11 178.85(19) . . . . ?
N1 C13 C14 C15 -178.45(17) . . . . ?
N1 C13 C18 C17 179.19(17) . . . . ?
N2 C29 C30 C31 0.3(4) . . . . ?
N3 C19 C20 C21 0.4(3) . . . . ?
N3 C22 C27 C28 -175.26(18) . . . . ?
N3 C22 C27 C31 5.3(3) . . . . ?
N4 C21 C23 C24 167.2(2) . . . . ?
N4 C21 C23 C26 -13.9(3) . . . . ?
N4 C22 C27 C28 5.0(3) . . . . ?
N4 C22 C27 C31 -174.38(19) . . . . ?
C1 N1 C7 C8 -3.6(3) . . . . ?
C1 N1 C7 C12 178.43(18) . . . . ?
C1 N1 C13 C14 -107.0(2) . . . . ?
C1 N1 C13 C18 73.9(3) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 O1 C8 C7 3.4(3) . . . . ?
C2 O1 C8 C9 -177.73(18) . . . . ?
C2 C1 C6 C5 0.5(3) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C4 C5 C6 C1 0.5(3) . . . . ?
C6 C1 C2 O1 178.21(18) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
C7 N1 C1 C2 3.6(3) . . . . ?
C7 N1 C1 C6 -174.58(18) . . . . ?
C7 N1 C13 C14 74.5(3) . . . . ?
C7 N1 C13 C18 -104.6(2) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C8 O1 C2 C1 -3.4(3) . . . . ?
C8 O1 C2 C3 175.47(18) . . . . ?
C8 C7 C12 C11 0.9(3) . . . . ?
C8 C9 C10 C11 1.4(3) . . . . ?
C9 C10 C11 C12 -1.3(3) . . . . ?
C10 C11 C12 C7 0.1(3) . . . . ?
C12 C7 C8 O1 178.17(18) . . . . ?
C12 C7 C8 C9 -0.7(3) . . . . ?
C13 N1 C1 C2 -174.93(18) . . . . ?
C13 N1 C1 C6 6.9(3) . . . . ?
C13 N1 C7 C8 174.90(18) . . . . ?
C13 N1 C7 C12 -3.0(3) . . . . ?
C13 C14 C15 C16 -1.0(3) . . . . ?
C14 C13 C18 C17 0.0(3) . . . . ?
C14 C15 C16 C17 0.5(3) . . . . ?
C14 C15 C16 C19 -179.59(17) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C15 C16 C19 N3 167.62(17) . . . . ?
C15 C16 C19 C20 -12.2(3) . . . . ?
C16 C17 C18 C13 -0.5(3) . . . . ?
C16 C19 C20 C21 -179.78(17) . . . . ?
C17 C16 C19 N3 -12.5(3) . . . . ?
C17 C16 C19 C20 167.68(17) . . . . ?
C18 C13 C14 C15 0.7(3) . . . . ?
C19 N3 C22 N4 -0.1(3) . . . . ?
C19 N3 C22 C27 -179.75(16) . . . . ?
C19 C16 C17 C18 -179.66(17) . . . . ?
C19 C20 C21 N4 -0.5(3) . . . . ?
C19 C20 C21 C23 -178.90(18) . . . . ?
C20 C21 C23 C24 -14.3(3) . . . . ?
C20 C21 C23 C26 164.6(2) . . . . ?
C21 N4 C22 N3 0.0(3) . . . . ?
C21 N4 C22 C27 179.62(17) . . . . ?
C21 C23 C24 N6 175.4(2) . . . . ?
C21 C23 C26 N5 -176.0(2) . . . . ?
C22 N3 C19 C16 -179.94(15) . . . . ?
C22 N3 C19 C20 -0.1(3) . . . . ?
C22 N4 C21 C20 0.4(3) . . . . ?
C22 N4 C21 C23 178.83(17) . . . . ?
C22 C27 C28 N2 179.9(2) . . . . ?
C22 C27 C31 C30 179.7(2) . . . . ?
C24 N6 C25 N5 4.1(5) . . . . ?
C24 C23 C26 N5 3.0(4) . . . . ?
C25 N5 C26 C23 0.7(4) . . . . ?
C25 N6 C24 C23 0.4(4) . . . . ?
C26 N5 C25 N6 -4.7(5) . . . . ?
C26 C23 C24 N6 -3.6(4) . . . . ?
C28 N2 C29 C30 -0.6(4) . . . . ?
C28 C27 C31 C30 0.3(4) . . . . ?
C29 N2 C28 C27 0.8(4) . . . . ?
C29 C30 C31 C27 -0.1(4) . . . . ?
C31 C27 C28 N2 -0.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
