# 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_2_pl
_database_code_depnum_ccdc_archive 'CCDC 2064131'
loop_
_audit_author_name
_audit_author_address
'Ali Reza Abbasi'
;Tehran University
Iran
;
_audit_update_record             
;
2021-06-27 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_audit_creation_date             2020-09-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 N4 O5'
_chemical_formula_sum            'C30 H24 N4 O5'
_chemical_formula_weight         520.53
_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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
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                   11.015(2)
_cell_length_b                   13.580(3)
_cell_length_c                   17.031(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.63(3)
_cell_angle_gamma                90
_cell_volume                     2530.5(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16948
_cell_measurement_temperature    290
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.1
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  1.03408
_exptl_absorpt_correction_T_min  0.98144
_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            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1088
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16948
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.902
_diffrn_reflns_theta_min         2.097
_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 0.968
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       'one-circle diffractometer'
_diffrn_measurement_device_type  MAR345
_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                4510
_reflns_number_total             4744
_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         0.248
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4744
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.141
_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)+(0.0873P)²+1.1934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.1831
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C8(H8), C14(H14), C16(H16), C18(H18), C19(H19),
 C20(H20), C21(H21), C27(H27), C28(H28), C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   mixed
_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
C1 C 0.9057(2) 0.44024(18) 0.10847(15) 0.0588(6) Uani 1 1 d . . . . .
H1 H 0.942884 0.486827 0.143356 0.071 Uiso 1 1 calc R U . . .
O1 O 1.15317(15) 0.13933(13) 0.29032(9) 0.0549(4) Uani 1 1 d . . . . .
C2 C 1.09451(19) 0.14518(15) 0.15302(13) 0.0428(5) Uani 1 1 d . . . . .
O2 O 1.02824(18) -0.07403(14) 0.07876(10) 0.0641(5) Uani 1 1 d . . . . .
C3 C 1.18292(19) 0.14745(15) 0.22266(13) 0.0433(5) Uani 1 1 d . . . . .
O3 O 0.80090(16) 0.03284(14) 0.27748(12) 0.0688(5) Uani 1 1 d . . . . .
O4 O 1.17969(17) -0.09644(16) 0.33532(12) 0.0716(5) Uani 1 1 d . . . . .
C4 C 0.9134(2) 0.34180(17) 0.12902(15) 0.0548(6) Uani 1 1 d . . . . .
H4 H 0.955736 0.323289 0.177192 0.066 Uiso 1 1 calc R U . . .
N1 N 0.81325(17) 0.01197(14) 0.11417(13) 0.0546(5) Uani 1 1 d . . . . .
C5 C 0.8442(2) 0.47131(17) 0.03749(14) 0.0516(5) Uani 1 1 d . . . . .
O5 O 1.24757(16) 0.17568(14) 0.06743(10) 0.0630(5) Uani 1 1 d . . . . .
C6 C 0.85854(18) 0.26996(16) 0.07830(13) 0.0445(5) Uani 1 1 d . . . . .
N2 N 0.98431(18) -0.04271(14) 0.30658(11) 0.0501(5) Uani 1 1 d . . . . .
C7 C 0.6023(2) -0.04386(18) 0.08488(15) 0.0521(5) Uani 1 1 d . . . . .
H7 H 0.579454 0.016743 0.062386 0.062 Uiso 1 1 calc R U . . .
C8 C 0.6662(2) -0.22575(19) 0.15067(17) 0.0638(7) Uani 1 1 d . . . . .
H8 H 0.688038 -0.286789 0.172682 0.077 Uiso 1 1 calc R U . . .
C9 C 0.89474(19) 0.00103(16) 0.25595(14) 0.0476(5) Uani 1 1 d . . . . .
C10 C 0.8362(3) 0.5794(2) 0.01700(19) 0.0711(7) Uani 1 1 d . . . . .
H10A H 0.762488 0.606347 0.033263 0.107 Uiso 1 1 calc R U . . .
H10B H 0.835409 0.587334 -0.039064 0.107 Uiso 1 1 calc R U . . .
H10C H 0.905517 0.613167 0.043760 0.107 Uiso 1 1 calc R U . . .
N3 N 1.11194(16) -0.07570(13) 0.20622(11) 0.0457(4) Uani 1 1 d . . . . .
C11 C 0.96275(19) 0.12792(16) 0.16541(13) 0.0432(5) Uani 1 1 d . . . . .
C12 C 0.92266(18) 0.01612(15) 0.17104(13) 0.0435(5) Uani 1 1 d . . . . .
C13 C 1.2289(2) -0.1115(2) 0.18321(19) 0.0655(7) Uani 1 1 d . . . . .
H13A H 1.294340 -0.091181 0.221960 0.098 Uiso 1 1 calc R U . . .
H13B H 1.241342 -0.084524 0.132648 0.098 Uiso 1 1 calc R U . . .
H13C H 1.227226 -0.182045 0.180008 0.098 Uiso 1 1 calc R U . . .
C14 C 0.5167(2) -0.1173(2) 0.08847(16) 0.0599(6) Uani 1 1 d . . . . .
H14 H 0.436055 -0.105149 0.068174 0.072 Uiso 1 1 calc R U . . .
C15 C 0.72337(19) -0.06135(16) 0.11532(14) 0.0476(5) Uani 1 1 d . . . . .
C16 C 0.7548(2) -0.15298(18) 0.14792(17) 0.0605(6) Uani 1 1 d . . . . .
H16 H 0.835337 -0.165792 0.168014 0.073 Uiso 1 1 calc R U . . .
N4 N 0.78334(16) 0.10180(14) 0.07861(12) 0.0494(5) Uani 1 1 d . . . . .
C17 C 0.86484(19) 0.16580(16) 0.10300(13) 0.0454(5) Uani 1 1 d . . . . .
C18 C 1.1306(2) 0.15818(18) 0.08096(14) 0.0530(5) Uani 1 1 d . . . . .
H18 H 1.071348 0.154948 0.037473 0.064 Uiso 1 1 calc R U . . .
C19 C 0.7896(2) 0.39935(18) -0.01348(14) 0.0541(6) Uani 1 1 d . . . . .
H19 H 0.748170 0.418101 -0.061850 0.065 Uiso 1 1 calc R U . . .
C20 C 1.5246(2) 0.1714(2) 0.2524(2) 0.0737(8) Uani 1 1 d . . . . .
H20 H 1.588574 0.168475 0.293046 0.088 Uiso 1 1 calc R U . . .
C21 C 1.4070(2) 0.15711(18) 0.26849(18) 0.0595(6) Uani 1 1 d . . . . .
H21 H 1.391176 0.145836 0.320200 0.071 Uiso 1 1 calc R U . . .
C22 C 1.0983(2) -0.07199(16) 0.28635(13) 0.0490(5) Uani 1 1 d . . . . .
C23 C 0.9683(3) -0.0426(3) 0.39144(16) 0.0786(9) Uani 1 1 d . . . . .
H23A H 0.972618 0.023801 0.410954 0.118 Uiso 1 1 calc R U . . .
H23B H 1.031663 -0.081218 0.420016 0.118 Uiso 1 1 calc R U . . .
H23C H 0.890050 -0.070216 0.398530 0.118 Uiso 1 1 calc R U . . .
C24 C 1.3371(2) 0.17544(17) 0.13071(15) 0.0537(6) Uani 1 1 d . . . . .
C25 C 1.31022(19) 0.15943(16) 0.20712(14) 0.0479(5) Uani 1 1 d . . . . .
C26 C 1.02201(19) -0.05099(16) 0.14648(13) 0.0448(5) Uani 1 1 d . . . . .
C27 C 1.4563(3) 0.1922(2) 0.1145(2) 0.0736(8) Uani 1 1 d . . . . .
H27 H 1.472777 0.204388 0.063041 0.088 Uiso 1 1 calc R U . . .
C28 C 0.5466(2) -0.2081(2) 0.12111(17) 0.0618(6) Uani 1 1 d . . . . .
H28 H 0.487301 -0.256451 0.123122 0.074 Uiso 1 1 calc R U . . .
C29 C 1.5490(2) 0.1903(2) 0.1753(2) 0.0819(10) Uani 1 1 d . . . . .
H29 H 1.628901 0.201821 0.165118 0.098 Uiso 1 1 calc R U . . .
C30 C 0.7961(2) 0.30042(18) 0.00674(14) 0.0524(5) Uani 1 1 d . . . . .
H30 H 0.758223 0.253889 -0.027929 0.063 Uiso 1 1 calc R U . . .
H11 H 0.953(2) 0.1618(18) 0.2145(15) 0.049(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C4 1.382(3) . ?
C1 C5 1.382(3) . ?
O1 C3 1.239(3) . ?
C2 C3 1.445(3) . ?
C2 C11 1.509(3) . ?
C2 C18 1.345(3) . ?
O2 C26 1.205(3) . ?
C3 C25 1.466(3) . ?
O3 C9 1.215(3) . ?
O4 C22 1.199(3) . ?
C4 H4 0.9300 . ?
C4 C6 1.394(3) . ?
N1 C12 1.457(3) . ?
N1 C15 1.406(3) . ?
N1 N4 1.385(3) . ?
C5 C10 1.508(3) . ?
C5 C19 1.396(3) . ?
O5 C18 1.356(3) . ?
O5 C24 1.374(3) . ?
C6 C17 1.475(3) . ?
C6 C30 1.392(3) . ?
N2 C9 1.369(3) . ?
N2 C22 1.398(3) . ?
N2 C23 1.476(3) . ?
C7 H7 0.9300 . ?
C7 C14 1.379(3) . ?
C7 C15 1.395(3) . ?
C8 H8 0.9300 . ?
C8 C16 1.394(3) . ?
C8 C28 1.375(4) . ?
C9 C12 1.526(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
N3 C13 1.471(3) . ?
N3 C22 1.391(3) . ?
N3 C26 1.377(3) . ?
C11 C12 1.587(3) . ?
C11 C17 1.514(3) . ?
C11 H11 0.97(2) . ?
C12 C26 1.519(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C28 1.377(4) . ?
C15 C16 1.390(3) . ?
C16 H16 0.9300 . ?
N4 C17 1.284(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C30 1.387(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(4) . ?
C20 C29 1.394(5) . ?
C21 H21 0.9300 . ?
C21 C25 1.405(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.385(4) . ?
C24 C27 1.392(3) . ?
C27 H27 0.9300 . ?
C27 C29 1.367(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 C1 H1 119.1 . . ?
C5 C1 H1 119.1 . . ?
C5 C1 C4 121.8(2) . . ?
C3 C2 C11 117.15(19) . . ?
C18 C2 C3 120.3(2) . . ?
C18 C2 C11 122.6(2) . . ?
O1 C3 C2 122.40(19) . . ?
O1 C3 C25 122.6(2) . . ?
C2 C3 C25 114.97(19) . . ?
C1 C4 H4 119.7 . . ?
C1 C4 C6 120.7(2) . . ?
C6 C4 H4 119.7 . . ?
C15 N1 C12 123.21(18) . . ?
N4 N1 C12 113.16(16) . . ?
N4 N1 C15 119.85(17) . . ?
C1 C5 C10 120.6(2) . . ?
C1 C5 C19 117.6(2) . . ?
C19 C5 C10 121.8(2) . . ?
C18 O5 C24 118.44(19) . . ?
C4 C6 C17 119.4(2) . . ?
C30 C6 C4 118.0(2) . . ?
C30 C6 C17 122.5(2) . . ?
C9 N2 C22 124.82(18) . . ?
C9 N2 C23 117.2(2) . . ?
C22 N2 C23 117.0(2) . . ?
C14 C7 H7 120.3 . . ?
C14 C7 C15 119.3(2) . . ?
C15 C7 H7 120.3 . . ?
C16 C8 H8 119.7 . . ?
C28 C8 H8 119.7 . . ?
C28 C8 C16 120.6(2) . . ?
O3 C9 N2 122.7(2) . . ?
O3 C9 C12 120.6(2) . . ?
N2 C9 C12 116.47(18) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C22 N3 C13 118.1(2) . . ?
C26 N3 C13 117.4(2) . . ?
C26 N3 C22 124.47(18) . . ?
C2 C11 C12 115.84(17) . . ?
C2 C11 C17 117.88(18) . . ?
C2 C11 H11 104.7(14) . . ?
C12 C11 H11 109.9(14) . . ?
C17 C11 C12 100.76(16) . . ?
C17 C11 H11 107.6(14) . . ?
N1 C12 C9 112.51(18) . . ?
N1 C12 C11 102.20(16) . . ?
N1 C12 C26 111.12(18) . . ?
C9 C12 C11 105.87(17) . . ?
C26 C12 C9 114.24(17) . . ?
C26 C12 C11 110.05(16) . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14 118.9 . . ?
C28 C14 C7 122.2(2) . . ?
C28 C14 H14 118.9 . . ?
C7 C15 N1 121.3(2) . . ?
C16 C15 N1 119.77(19) . . ?
C16 C15 C7 119.0(2) . . ?
C8 C16 H16 119.8 . . ?
C15 C16 C8 120.4(2) . . ?
C15 C16 H16 119.8 . . ?
C17 N4 N1 109.43(17) . . ?
C6 C17 C11 122.15(18) . . ?
N4 C17 C6 123.29(19) . . ?
N4 C17 C11 114.33(19) . . ?
C2 C18 O5 124.4(2) . . ?
C2 C18 H18 117.8 . . ?
O5 C18 H18 117.8 . . ?
C5 C19 H19 119.4 . . ?
C30 C19 C5 121.2(2) . . ?
C30 C19 H19 119.4 . . ?
C21 C20 H20 119.8 . . ?
C21 C20 C29 120.3(3) . . ?
C29 C20 H20 119.8 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C25 120.2(3) . . ?
C25 C21 H21 119.9 . . ?
O4 C22 N2 121.9(2) . . ?
O4 C22 N3 121.0(2) . . ?
N3 C22 N2 117.00(18) . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O5 C24 C25 121.7(2) . . ?
O5 C24 C27 116.9(2) . . ?
C25 C24 C27 121.4(3) . . ?
C21 C25 C3 121.5(2) . . ?
C24 C25 C3 120.0(2) . . ?
C24 C25 C21 118.5(2) . . ?
O2 C26 N3 121.9(2) . . ?
O2 C26 C12 122.8(2) . . ?
N3 C26 C12 114.98(18) . . ?
C24 C27 H27 120.5 . . ?
C29 C27 C24 119.1(3) . . ?
C29 C27 H27 120.5 . . ?
C8 C28 C14 118.6(2) . . ?
C8 C28 H28 120.7 . . ?
C14 C28 H28 120.7 . . ?
C20 C29 H29 119.7 . . ?
C27 C29 C20 120.6(3) . . ?
C27 C29 H29 119.7 . . ?
C6 C30 H30 119.6 . . ?
C19 C30 C6 120.8(2) . . ?
C19 C30 H30 119.6 . . ?

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
C1 C4 C6 C17 -178.0(2) . . . . ?
C1 C4 C6 C30 0.0(4) . . . . ?
C1 C5 C19 C30 0.5(4) . . . . ?
O1 C3 C25 C21 3.4(3) . . . . ?
O1 C3 C25 C24 -175.2(2) . . . . ?
C2 C3 C25 C21 -176.2(2) . . . . ?
C2 C3 C25 C24 5.2(3) . . . . ?
C2 C11 C12 N1 -129.2(2) . . . . ?
C2 C11 C12 C9 112.9(2) . . . . ?
C2 C11 C12 C26 -11.1(2) . . . . ?
C2 C11 C17 C6 -55.6(3) . . . . ?
C2 C11 C17 N4 129.8(2) . . . . ?
C3 C2 C11 C12 -85.5(2) . . . . ?
C3 C2 C11 C17 155.06(19) . . . . ?
C3 C2 C18 O5 -1.2(4) . . . . ?
O3 C9 C12 N1 -35.5(3) . . . . ?
O3 C9 C12 C11 75.4(2) . . . . ?
O3 C9 C12 C26 -163.4(2) . . . . ?
C4 C1 C5 C10 179.4(3) . . . . ?
C4 C1 C5 C19 -0.1(4) . . . . ?
C4 C6 C17 C11 -22.4(3) . . . . ?
C4 C6 C17 N4 151.8(2) . . . . ?
C4 C6 C30 C19 0.4(3) . . . . ?
N1 C12 C26 O2 25.5(3) . . . . ?
N1 C12 C26 N3 -160.80(18) . . . . ?
N1 C15 C16 C8 178.9(3) . . . . ?
N1 N4 C17 C6 -178.2(2) . . . . ?
N1 N4 C17 C11 -3.6(3) . . . . ?
C5 C1 C4 C6 -0.2(4) . . . . ?
C5 C19 C30 C6 -0.7(4) . . . . ?
O5 C24 C25 C3 -3.3(3) . . . . ?
O5 C24 C25 C21 178.0(2) . . . . ?
O5 C24 C27 C29 -178.5(3) . . . . ?
N2 C9 C12 N1 149.40(19) . . . . ?
N2 C9 C12 C11 -99.8(2) . . . . ?
N2 C9 C12 C26 21.5(3) . . . . ?
C7 C14 C28 C8 -0.3(4) . . . . ?
C7 C15 C16 C8 -0.6(4) . . . . ?
C9 N2 C22 O4 168.8(2) . . . . ?
C9 N2 C22 N3 -13.9(3) . . . . ?
C9 C12 C26 O2 154.1(2) . . . . ?
C9 C12 C26 N3 -32.2(3) . . . . ?
C10 C5 C19 C30 -178.9(2) . . . . ?
C11 C2 C3 O1 -2.6(3) . . . . ?
C11 C2 C3 C25 177.04(18) . . . . ?
C11 C2 C18 O5 178.7(2) . . . . ?
C11 C12 C26 O2 -86.9(2) . . . . ?
C11 C12 C26 N3 86.7(2) . . . . ?
C12 N1 C15 C7 153.2(2) . . . . ?
C12 N1 C15 C16 -26.3(4) . . . . ?
C12 N1 N4 C17 2.9(3) . . . . ?
C12 C11 C17 C6 177.40(19) . . . . ?
C12 C11 C17 N4 2.7(2) . . . . ?
C13 N3 C22 O4 0.6(3) . . . . ?
C13 N3 C22 N2 -176.7(2) . . . . ?
C13 N3 C26 O2 13.5(3) . . . . ?
C13 N3 C26 C12 -160.25(19) . . . . ?
C14 C7 C15 N1 -178.9(2) . . . . ?
C14 C7 C15 C16 0.6(4) . . . . ?
C15 N1 C12 C9 -46.0(3) . . . . ?
C15 N1 C12 C11 -159.1(2) . . . . ?
C15 N1 C12 C26 83.6(3) . . . . ?
C15 N1 N4 C17 161.7(2) . . . . ?
C15 C7 C14 C28 -0.1(4) . . . . ?
C16 C8 C28 C14 0.3(4) . . . . ?
N4 N1 C12 C9 112.0(2) . . . . ?
N4 N1 C12 C11 -1.1(2) . . . . ?
N4 N1 C12 C26 -118.5(2) . . . . ?
N4 N1 C15 C7 -3.4(4) . . . . ?
N4 N1 C15 C16 177.2(2) . . . . ?
C17 C6 C30 C19 178.3(2) . . . . ?
C17 C11 C12 N1 -0.8(2) . . . . ?
C17 C11 C12 C9 -118.75(18) . . . . ?
C17 C11 C12 C26 117.33(18) . . . . ?
C18 C2 C3 O1 177.4(2) . . . . ?
C18 C2 C3 C25 -3.0(3) . . . . ?
C18 C2 C11 C12 94.5(3) . . . . ?
C18 C2 C11 C17 -24.9(3) . . . . ?
C18 O5 C24 C25 -1.0(3) . . . . ?
C18 O5 C24 C27 179.0(2) . . . . ?
C20 C21 C25 C3 -178.1(2) . . . . ?
C20 C21 C25 C24 0.6(4) . . . . ?
C21 C20 C29 C27 -1.8(5) . . . . ?
C22 N2 C9 O3 -173.7(2) . . . . ?
C22 N2 C9 C12 1.4(3) . . . . ?
C22 N3 C26 O2 -164.4(2) . . . . ?
C22 N3 C26 C12 21.8(3) . . . . ?
C23 N2 C9 O3 -5.3(3) . . . . ?
C23 N2 C9 C12 169.8(2) . . . . ?
C23 N2 C22 O4 0.3(3) . . . . ?
C23 N2 C22 N3 177.6(2) . . . . ?
C24 O5 C18 C2 3.4(4) . . . . ?
C24 C27 C29 C20 0.4(4) . . . . ?
C25 C24 C27 C29 1.6(4) . . . . ?
C26 N3 C22 O4 178.5(2) . . . . ?
C26 N3 C22 N2 1.2(3) . . . . ?
C27 C24 C25 C3 176.6(2) . . . . ?
C27 C24 C25 C21 -2.1(3) . . . . ?
C28 C8 C16 C15 0.1(4) . . . . ?
C29 C20 C21 C25 1.3(4) . . . . ?
C30 C6 C17 C11 159.8(2) . . . . ?
C30 C6 C17 N4 -26.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
