# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

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

data_2_pl
_database_code_depnum_ccdc_archive 'CCDC 2358733'
loop_
_audit_author_name
_audit_author_address
'Alireza Abbasi'
;University Of Tehran
Iran
;
_audit_update_record             
;
2024-05-28 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2021-12-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H20 N6 O3, C2 H3 N'
_chemical_formula_sum            'C32 H23 N7 O3'
_chemical_formula_weight         553.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.230(2)
_cell_length_b                   14.496(3)
_cell_length_c                   17.861(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.09(3)
_cell_angle_gamma                90
_cell_volume                     2853.3(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20409
_cell_measurement_temperature    290
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      1.8
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.03811
_exptl_absorpt_correction_T_min  0.95136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'R.H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20409
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_min         1.823
_diffrn_ambient_temperature      290
_diffrn_detector                 'image-plate detector'
_diffrn_detector_area_resol_mean 0.81
_diffrn_detector_type            MAR345-dtb
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'one-circle diffractometer'
_diffrn_measurement_device_type  MAR-345dtb
_diffrn_measurement_method       'image-plate detector - phi oscillation'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4537
_reflns_number_total             5642
_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       'Automar software package (3.3a, 2015)'
_computing_data_collection       'MAR345 dtb Program (1.24-4, 2013)'
_computing_data_reduction        'Automar software package (3.3a, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'PLATON (2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5642
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0807
_refine_ls_restrained_S_all      1.144
_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)+(0.0711P)²+2.0024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.2038
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22)
2.b Aromatic/amide H refined with riding coordinates:
 N7(H7), N2(H2), N5(H5), C4(H4), C28(H28), C18(H18), C24(H24), C19(H19),
 C27(H27), C16(H16), C26(H26), C5(H5A), C2(H2A), C25(H25), C17(H17), C3(H3)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C32(H32A,H32B,H32C)
;
_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 0.8500(2) 0.54050(14) 0.21128(13) 0.0581(6) Uani 1 1 d . . . . .
O3 O 0.59689(19) 0.46240(14) 0.17112(11) 0.0527(5) Uani 1 1 d . . . . .
O2 O 0.8869(2) 0.20913(16) 0.34115(15) 0.0699(7) Uani 1 1 d . . . . .
N1 N 1.1013(3) 0.4575(2) 0.46036(17) 0.0804(10) Uani 1 1 d . . . . .
N4 N 0.5978(3) 0.2545(2) 0.31045(18) 0.0708(8) Uani 1 1 d . . . . .
N6 N 0.5782(2) 0.51679(17) 0.28895(13) 0.0492(6) Uani 1 1 d . . . . .
N7 N 0.7450(2) 0.48530(16) 0.39448(13) 0.0461(6) Uani 1 1 d . . . . .
H7 H 0.784392 0.505566 0.437417 0.055 Uiso 1 1 calc R U . . .
C23 C 0.5890(3) 0.5935(2) 0.41312(16) 0.0473(7) Uani 1 1 d . . . . .
C30 C 0.6285(3) 0.46492(18) 0.24710(15) 0.0432(6) Uani 1 1 d . . . . .
C11 C 0.8032(2) 0.43468(17) 0.35052(14) 0.0400(6) Uani 1 1 d . . . . .
C20 C 0.8131(3) 0.3458(3) 0.09690(18) 0.0647(9) Uani 1 1 d . . . . .
C13 C 0.6591(3) 0.3123(2) 0.29647(17) 0.0496(7) Uani 1 1 d . . . . .
C9 C 0.9220(3) 0.41408(18) 0.35566(15) 0.0435(6) Uani 1 1 d . . . . .
N2 N 0.8404(3) 0.4396(2) 0.11042(15) 0.0654(8) Uani 1 1 d . . . . .
H2 H 0.855415 0.477455 0.076313 0.079 Uiso 1 1 calc R U . . .
C12 C 0.7270(2) 0.39430(17) 0.27805(14) 0.0406(6) Uani 1 1 d . . . . .
C7 C 0.9454(3) 0.35636(19) 0.28925(15) 0.0440(6) Uani 1 1 d . . . . .
C14 C 0.8241(3) 0.37348(18) 0.22816(15) 0.0427(6) Uani 1 1 d . . . . .
C22 C 0.6150(3) 0.5074(2) 0.37138(15) 0.0461(6) Uani 1 1 d . . . . .
H22 H 0.568469 0.456591 0.387785 0.055 Uiso 1 1 calc R U . . .
C6 C 1.0649(3) 0.3751(2) 0.26421(16) 0.0499(7) Uani 1 1 d . . . . .
C8 C 0.9584(3) 0.2531(2) 0.31221(17) 0.0507(7) Uani 1 1 d . . . . .
N5 N 1.0639(3) 0.22248(19) 0.29497(17) 0.0646(7) Uani 1 1 d . . . . .
H5 H 1.087252 0.165922 0.299469 0.078 Uiso 1 1 calc R U . . .
C21 C 0.8404(3) 0.4631(2) 0.18361(16) 0.0492(7) Uani 1 1 d . . . . .
C4 C 1.2351(4) 0.4519(3) 0.2305(3) 0.0843(12) Uani 1 1 d . . . . .
H4 H 1.271548 0.505619 0.217462 0.101 Uiso 1 1 calc R U . . .
C1 C 1.1304(3) 0.2931(2) 0.26906(18) 0.0574(8) Uani 1 1 d . . . . .
C28 C 0.6045(3) 0.5900(2) 0.49257(17) 0.0592(8) Uani 1 1 d . . . . .
H28 H 0.628385 0.535139 0.518095 0.071 Uiso 1 1 calc R U . . .
C15 C 0.7998(3) 0.3027(2) 0.16488(17) 0.0521(7) Uani 1 1 d . . . . .
C18 C 0.7760(4) 0.2061(4) 0.0295(3) 0.1045(17) Uani 1 1 d . . . . .
H18 H 0.768224 0.172406 -0.015468 0.125 Uiso 1 1 calc R U . . .
C24 C 0.5507(3) 0.6748(2) 0.3764(2) 0.0620(8) Uani 1 1 d . . . . .
H24 H 0.538575 0.677910 0.323465 0.074 Uiso 1 1 calc R U . . .
C10 C 1.0193(3) 0.4395(2) 0.41442(18) 0.0540(7) Uani 1 1 d . . . . .
C19 C 0.8001(4) 0.2992(4) 0.0286(2) 0.0897(13) Uani 1 1 d . . . . .
H19 H 0.807347 0.329331 -0.016224 0.108 Uiso 1 1 calc R U . . .
C29 C 0.5142(4) 0.5326(3) 0.1350(2) 0.0809(12) Uani 1 1 d . . . . .
H29A H 0.503525 0.526619 0.080566 0.121 Uiso 1 1 calc R U . . .
H29B H 0.546918 0.592460 0.150090 0.121 Uiso 1 1 calc R U . . .
H29C H 0.437341 0.525506 0.150249 0.121 Uiso 1 1 calc R U . . .
C27 C 0.5847(4) 0.6675(3) 0.5335(2) 0.0748(10) Uani 1 1 d . . . . .
H27 H 0.596001 0.665140 0.586406 0.090 Uiso 1 1 calc R U . . .
C16 C 0.7754(3) 0.2091(2) 0.1646(2) 0.0672(9) Uani 1 1 d . . . . .
H16 H 0.767222 0.178749 0.209241 0.081 Uiso 1 1 calc R U . . .
C26 C 0.5480(4) 0.7484(3) 0.4955(3) 0.0834(12) Uani 1 1 d . . . . .
H26 H 0.535367 0.800875 0.522881 0.100 Uiso 1 1 calc R U . . .
C5 C 1.1185(3) 0.4553(2) 0.2460(2) 0.0639(9) Uani 1 1 d . . . . .
H5A H 1.077261 0.511175 0.244033 0.077 Uiso 1 1 calc R U . . .
C2 C 1.2460(3) 0.2888(3) 0.2539(2) 0.0773(11) Uani 1 1 d . . . . .
H2A H 1.288194 0.233297 0.256625 0.093 Uiso 1 1 calc R U . . .
C25 C 0.5302(4) 0.7518(3) 0.4178(2) 0.0782(11) Uani 1 1 d . . . . .
H25 H 0.503971 0.806348 0.392494 0.094 Uiso 1 1 calc R U . . .
C17 C 0.7633(4) 0.1617(3) 0.0960(3) 0.0957(15) Uani 1 1 d . . . . .
H17 H 0.746225 0.098896 0.094739 0.115 Uiso 1 1 calc R U . . .
C3 C 1.2969(4) 0.3699(4) 0.2344(3) 0.0892(13) Uani 1 1 d . . . . .
H3 H 1.374725 0.368919 0.223618 0.107 Uiso 1 1 calc R U . . .
C31 C 0.8560(7) 0.6498(6) -0.0237(4) 0.141(2) Uani 1 1 d . . . . .
N3 N 0.8455(13) 0.5824(6) -0.0015(5) 0.305(7) Uani 1 1 d . . . . .
C32 C 0.8777(6) 0.7387(5) -0.0488(5) 0.148(2) Uani 1 1 d . . . . .
H32A H 0.901809 0.734940 -0.097426 0.222 Uiso 1 1 calc R U . . .
H32B H 0.941153 0.767270 -0.012506 0.222 Uiso 1 1 calc R U . . .
H32C H 0.804970 0.774826 -0.053589 0.222 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 1.223(3) . ?
O3 C30 1.336(3) . ?
O3 C29 1.444(4) . ?
O2 C8 1.216(4) . ?
N1 C10 1.140(4) . ?
N4 C13 1.142(4) . ?
N6 C30 1.267(3) . ?
N6 C22 1.457(4) . ?
N7 H7 0.8600 . ?
N7 C11 1.334(3) . ?
N7 C22 1.475(3) . ?
C23 C22 1.510(4) . ?
C23 C28 1.397(4) . ?
C23 C24 1.377(4) . ?
C30 C12 1.530(4) . ?
C11 C9 1.353(4) . ?
C11 C12 1.525(4) . ?
C20 N2 1.404(5) . ?
C20 C15 1.399(5) . ?
C20 C19 1.377(5) . ?
C13 C12 1.482(4) . ?
C9 C7 1.515(4) . ?
C9 C10 1.410(4) . ?
N2 H2 0.8600 . ?
N2 C21 1.351(4) . ?
C12 C14 1.564(4) . ?
C7 C14 1.593(4) . ?
C7 C6 1.518(4) . ?
C7 C8 1.551(4) . ?
C14 C21 1.552(4) . ?
C14 C15 1.512(4) . ?
C22 H22 0.9800 . ?
C6 C1 1.392(4) . ?
C6 C5 1.378(4) . ?
C8 N5 1.355(4) . ?
N5 H5 0.8600 . ?
N5 C1 1.398(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(5) . ?
C4 C3 1.371(6) . ?
C1 C2 1.378(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.382(5) . ?
C15 C16 1.384(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(7) . ?
C18 C17 1.381(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(5) . ?
C19 H19 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C26 1.377(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.364(6) . ?
C5 H5A 0.9300 . ?
C2 H2A 0.9300 . ?
C2 C3 1.381(6) . ?
C25 H25 0.9300 . ?
C17 H17 0.9300 . ?
C3 H3 0.9300 . ?
C31 N3 1.069(9) . ?
C31 C32 1.401(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
C30 O3 C29 117.2(2) . . ?
C30 N6 C22 118.0(2) . . ?
C11 N7 H7 119.1 . . ?
C11 N7 C22 121.7(2) . . ?
C22 N7 H7 119.1 . . ?
C28 C23 C22 118.3(3) . . ?
C24 C23 C22 123.0(3) . . ?
C24 C23 C28 118.8(3) . . ?
O3 C30 C12 112.4(2) . . ?
N6 C30 O3 123.6(3) . . ?
N6 C30 C12 123.9(2) . . ?
N7 C11 C9 132.0(2) . . ?
N7 C11 C12 116.9(2) . . ?
C9 C11 C12 111.0(2) . . ?
C15 C20 N2 109.9(3) . . ?
C19 C20 N2 127.6(4) . . ?
C19 C20 C15 122.6(4) . . ?
N4 C13 C12 173.7(3) . . ?
C11 C9 C7 112.7(2) . . ?
C11 C9 C10 127.3(3) . . ?
C10 C9 C7 120.0(2) . . ?
C20 N2 H2 124.2 . . ?
C21 N2 C20 111.6(3) . . ?
C21 N2 H2 124.2 . . ?
C30 C12 C14 117.2(2) . . ?
C11 C12 C30 107.4(2) . . ?
C11 C12 C14 102.6(2) . . ?
C13 C12 C30 104.5(2) . . ?
C13 C12 C11 110.4(2) . . ?
C13 C12 C14 114.6(2) . . ?
C9 C7 C14 101.3(2) . . ?
C9 C7 C6 115.3(2) . . ?
C9 C7 C8 110.3(2) . . ?
C6 C7 C14 117.3(2) . . ?
C6 C7 C8 101.9(2) . . ?
C8 C7 C14 110.9(2) . . ?
C12 C14 C7 103.8(2) . . ?
C21 C14 C12 107.1(2) . . ?
C21 C14 C7 108.2(2) . . ?
C15 C14 C12 120.8(2) . . ?
C15 C14 C7 114.4(2) . . ?
C15 C14 C21 101.9(2) . . ?
N6 C22 N7 112.1(2) . . ?
N6 C22 C23 112.2(2) . . ?
N6 C22 H22 108.0 . . ?
N7 C22 C23 108.5(2) . . ?
N7 C22 H22 108.0 . . ?
C23 C22 H22 108.0 . . ?
C1 C6 C7 108.4(3) . . ?
C5 C6 C7 132.2(3) . . ?
C5 C6 C1 119.0(3) . . ?
O2 C8 C7 125.6(3) . . ?
O2 C8 N5 127.1(3) . . ?
N5 C8 C7 107.3(3) . . ?
C8 N5 H5 123.8 . . ?
C8 N5 C1 112.4(3) . . ?
C1 N5 H5 123.8 . . ?
O1 C21 N2 127.3(3) . . ?
O1 C21 C14 124.8(3) . . ?
N2 C21 C14 107.9(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(4) . . ?
C6 C1 N5 109.6(3) . . ?
C2 C1 C6 122.2(3) . . ?
C2 C1 N5 128.0(3) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C20 C15 C14 108.1(3) . . ?
C16 C15 C20 119.3(3) . . ?
C16 C15 C14 132.4(3) . . ?
C19 C18 H18 119.4 . . ?
C19 C18 C17 121.3(4) . . ?
C17 C18 H18 119.4 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
N1 C10 C9 176.9(3) . . ?
C20 C19 C18 117.3(4) . . ?
C20 C19 H19 121.4 . . ?
C18 C19 H19 121.4 . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C27 H27 120.2 . . ?
C26 C27 C28 119.7(3) . . ?
C26 C27 H27 120.2 . . ?
C15 C16 H16 120.9 . . ?
C15 C16 C17 118.2(4) . . ?
C17 C16 H16 120.9 . . ?
C27 C26 H26 119.9 . . ?
C25 C26 C27 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
C6 C5 C4 119.2(3) . . ?
C6 C5 H5A 120.4 . . ?
C4 C5 H5A 120.4 . . ?
C1 C2 H2A 121.2 . . ?
C1 C2 C3 117.5(4) . . ?
C3 C2 H2A 121.2 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.5(4) . . ?
C26 C25 H25 119.7 . . ?
C18 C17 C16 121.3(4) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C4 C3 C2 121.4(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
N3 C31 C32 175.8(12) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C30 C12 C11 148.9(2) . . . . ?
O3 C30 C12 C13 -93.9(3) . . . . ?
O3 C30 C12 C14 34.1(3) . . . . ?
O2 C8 N5 C1 -174.1(3) . . . . ?
N6 C30 C12 C11 -34.4(4) . . . . ?
N6 C30 C12 C13 82.8(3) . . . . ?
N6 C30 C12 C14 -149.2(3) . . . . ?
N7 C11 C9 C7 -177.5(3) . . . . ?
N7 C11 C9 C10 3.2(5) . . . . ?
N7 C11 C12 C30 35.6(3) . . . . ?
N7 C11 C12 C13 -77.7(3) . . . . ?
N7 C11 C12 C14 159.7(2) . . . . ?
C23 C28 C27 C26 0.7(6) . . . . ?
C23 C24 C25 C26 0.3(6) . . . . ?
C30 N6 C22 N7 35.0(4) . . . . ?
C30 N6 C22 C23 157.3(3) . . . . ?
C30 C12 C14 C7 144.9(2) . . . . ?
C30 C12 C14 C21 30.6(3) . . . . ?
C30 C12 C14 C15 -85.2(3) . . . . ?
C11 N7 C22 N6 -32.4(4) . . . . ?
C11 N7 C22 C23 -156.8(3) . . . . ?
C11 C9 C7 C14 18.3(3) . . . . ?
C11 C9 C7 C6 146.0(3) . . . . ?
C11 C9 C7 C8 -99.2(3) . . . . ?
C11 C12 C14 C7 27.5(2) . . . . ?
C11 C12 C14 C21 -86.8(2) . . . . ?
C11 C12 C14 C15 157.4(2) . . . . ?
C20 N2 C21 O1 -172.9(3) . . . . ?
C20 N2 C21 C14 6.4(4) . . . . ?
C20 C15 C16 C17 -0.8(5) . . . . ?
C13 C12 C14 C7 -92.1(3) . . . . ?
C13 C12 C14 C21 153.6(2) . . . . ?
C13 C12 C14 C15 37.8(4) . . . . ?
C9 C11 C12 C30 -141.8(2) . . . . ?
C9 C11 C12 C13 105.0(3) . . . . ?
C9 C11 C12 C14 -17.6(3) . . . . ?
C9 C7 C14 C12 -27.6(2) . . . . ?
C9 C7 C14 C21 85.9(2) . . . . ?
C9 C7 C14 C15 -161.3(2) . . . . ?
C9 C7 C6 C1 122.2(3) . . . . ?
C9 C7 C6 C5 -51.2(4) . . . . ?
C9 C7 C8 O2 51.6(4) . . . . ?
C9 C7 C8 N5 -127.6(3) . . . . ?
N2 C20 C15 C14 -1.7(4) . . . . ?
N2 C20 C15 C16 -178.5(3) . . . . ?
N2 C20 C19 C18 178.4(4) . . . . ?
C12 C11 C9 C7 -0.7(3) . . . . ?
C12 C11 C9 C10 -180.0(3) . . . . ?
C12 C14 C21 O1 44.7(4) . . . . ?
C12 C14 C21 N2 -134.7(2) . . . . ?
C12 C14 C15 C20 123.5(3) . . . . ?
C12 C14 C15 C16 -60.3(5) . . . . ?
C7 C14 C21 O1 -66.6(4) . . . . ?
C7 C14 C21 N2 114.0(3) . . . . ?
C7 C14 C15 C20 -111.4(3) . . . . ?
C7 C14 C15 C16 64.8(4) . . . . ?
C7 C6 C1 N5 0.1(3) . . . . ?
C7 C6 C1 C2 -176.5(3) . . . . ?
C7 C6 C5 C4 174.9(3) . . . . ?
C7 C8 N5 C1 5.1(3) . . . . ?
C14 C7 C6 C1 -118.6(3) . . . . ?
C14 C7 C6 C5 68.0(4) . . . . ?
C14 C7 C8 O2 -59.8(4) . . . . ?
C14 C7 C8 N5 121.0(3) . . . . ?
C14 C15 C16 C17 -176.7(3) . . . . ?
C22 N6 C30 O3 175.2(3) . . . . ?
C22 N6 C30 C12 -1.1(4) . . . . ?
C22 N7 C11 C9 172.0(3) . . . . ?
C22 N7 C11 C12 -4.6(4) . . . . ?
C22 C23 C28 C27 178.5(3) . . . . ?
C22 C23 C24 C25 -179.0(3) . . . . ?
C6 C7 C14 C12 -154.1(2) . . . . ?
C6 C7 C14 C21 -40.5(3) . . . . ?
C6 C7 C14 C15 72.3(3) . . . . ?
C6 C7 C8 O2 174.6(3) . . . . ?
C6 C7 C8 N5 -4.6(3) . . . . ?
C6 C1 C2 C3 1.0(5) . . . . ?
C8 C7 C14 C12 89.4(2) . . . . ?
C8 C7 C14 C21 -157.0(2) . . . . ?
C8 C7 C14 C15 -44.2(3) . . . . ?
C8 C7 C6 C1 2.7(3) . . . . ?
C8 C7 C6 C5 -170.7(3) . . . . ?
C8 N5 C1 C6 -3.4(4) . . . . ?
C8 N5 C1 C2 173.0(3) . . . . ?
N5 C1 C2 C3 -175.0(4) . . . . ?
C21 C14 C15 C20 5.1(3) . . . . ?
C21 C14 C15 C16 -178.7(3) . . . . ?
C1 C6 C5 C4 2.0(5) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C28 C23 C22 N6 171.6(3) . . . . ?
C28 C23 C22 N7 -64.0(3) . . . . ?
C28 C23 C24 C25 1.1(5) . . . . ?
C28 C27 C26 C25 0.7(6) . . . . ?
C15 C20 N2 C21 -3.1(4) . . . . ?
C15 C20 C19 C18 -1.6(6) . . . . ?
C15 C14 C21 O1 172.4(3) . . . . ?
C15 C14 C21 N2 -6.9(3) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C24 C23 C22 N6 -8.3(4) . . . . ?
C24 C23 C22 N7 116.0(3) . . . . ?
C24 C23 C28 C27 -1.6(5) . . . . ?
C10 C9 C7 C14 -162.4(3) . . . . ?
C10 C9 C7 C6 -34.7(4) . . . . ?
C10 C9 C7 C8 80.1(3) . . . . ?
C19 C20 N2 C21 177.0(4) . . . . ?
C19 C20 C15 C14 178.2(3) . . . . ?
C19 C20 C15 C16 1.4(5) . . . . ?
C19 C18 C17 C16 -0.6(7) . . . . ?
C29 O3 C30 N6 9.8(4) . . . . ?
C29 O3 C30 C12 -173.5(3) . . . . ?
C27 C26 C25 C24 -1.2(7) . . . . ?
C5 C6 C1 N5 174.5(3) . . . . ?
C5 C6 C1 C2 -2.1(5) . . . . ?
C5 C4 C3 C2 -0.3(7) . . . . ?
C17 C18 C19 C20 1.1(7) . . . . ?
C3 C4 C5 C6 -0.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
