# 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 2023

####################################################################### 
# 
# 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 2092629'
loop_
_audit_author_name
_audit_author_address
'Ali Reza Abbasi'
;College of Science, Tehran University
Iran
;
_audit_update_record             
;
2021-06-27 deposited with the CCDC.	2022-12-18 downloaded from the CCDC.
;
_audit_creation_date             2021-03-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H18 Cl N5'
_chemical_formula_sum            'C32 H18 Cl N5'
_chemical_formula_weight         507.96
_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'
Cl Cl 0.1484 0.1585 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.234(5)
_cell_length_b                   8.3608(17)
_cell_length_c                   23.028(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.84(3)
_cell_angle_gamma                90
_cell_volume                     4932.2(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1543
_cell_measurement_temperature    290
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.9
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15431
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         1.880
_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 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device       'one-circle diffractometer'
_diffrn_measurement_device_type  'Mar345 dtb'
_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                3640
_reflns_number_total             4153
_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         0.263
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         4153
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0668
_refine_ls_restrained_S_all      1.183
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²+11.0413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1624
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C32A-C27
 1.39 with sigma of 0.008
 C27-C32B
 1.39 with sigma of 0.008
 C32B-C31B
 1.39 with sigma of 0.008
 C31B-C30
 1.39 with sigma of 0.008
 C30-C29B
 1.39 with sigma of 0.008
 C29B-C28B
 1.39 with sigma of 0.008
 C28B-C27
 1.39 with sigma of 0.008
 C27-C32A
 1.39 with sigma of 0.008
 C32A-C31A
 1.39 with sigma of 0.008
 C31A-C30
 1.39 with sigma of 0.008
 C30-C29A
 1.39 with sigma of 0.008
 C29A-C28A
 1.39 with sigma of 0.008
 C28A-C27
 1.39 with sigma of 0.008
3. Others
 Fixed Sof: C28B(0.5) H28B(0.5) C32B(0.5) H32B(0.5) C31B(0.5) H31B(0.5)
 C29B(0.5) H29B(0.5) C32A(0.5) H32A(0.5) C28A(0.5) H28A(0.5) C31A(0.5)
 H31A(0.5) C29A(0.5) H29A(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C28B(H28B), C32B(H32B), C12(H12), C21(H21), C8(H8), C9(H9), C23(H23),
 C16(H16), C11(H11), C22(H22), C31B(H31B), C20(H20), C10(H10), C19(H19),
 C29B(H29B), C32A(H32A), C28A(H28A), C31A(H31A), C29A(H29A)
;
_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
Cl1 Cl 0.74172(4) -0.59273(13) 0.73525(4) 0.0737(3) Uani 1 1 d . . . . .
N3 N 0.72046(9) -0.4570(3) 0.45091(10) 0.0435(6) Uani 1 1 d . . . . .
N2 N 0.77042(13) -0.5234(4) 0.39198(13) 0.0534(7) Uani 1 1 d . . . . .
N4 N 0.59009(11) -0.3827(5) 0.40283(13) 0.0737(10) Uani 1 1 d . . . . .
N1 N 0.87987(13) -0.7224(5) 0.48259(15) 0.0862(12) Uani 1 1 d . . . . .
C7 C 0.84604(10) -0.5992(4) 0.61554(13) 0.0427(7) Uani 1 1 d . . . . .
C14 C 0.79203(10) -0.3929(4) 0.68016(12) 0.0391(6) Uani 1 1 d . . . . .
C28B C 0.5963(2) -0.2179(9) 0.6073(3) 0.0583(18) Uani 0.5 1 d D . P A 1
H28B H 0.625508 -0.170439 0.635659 0.070 Uiso 0.5 1 calc R U P A 1
C6 C 0.80329(10) -0.5357(4) 0.56049(13) 0.0404(7) Uani 1 1 d . . . . .
C4 C 0.71567(11) -0.4383(3) 0.50735(13) 0.0393(6) Uani 1 1 d . . . . .
C27 C 0.60374(10) -0.3201(4) 0.56417(13) 0.0475(8) Uani 1 1 d D . . . .
C17 C 0.87442(11) -0.2733(5) 0.74131(14) 0.0548(9) Uani 1 1 d . . . . .
C32B C 0.55896(18) -0.4181(7) 0.5327(3) 0.0475(14) Uani 0.5 1 d D . P A 1
H32B H 0.562939 -0.505267 0.509582 0.057 Uiso 0.5 1 calc R U P A 1
C12 C 0.83464(13) -0.7118(4) 0.65304(15) 0.0550(8) Uani 1 1 d . . . . .
H12 H 0.800536 -0.747628 0.644060 0.066 Uiso 1 1 calc R U . . .
N5 N 0.82751(10) -0.4434(4) 0.79047(12) 0.0625(8) Uani 1 1 d . . . . .
C5 C 0.75720(10) -0.4615(3) 0.56455(12) 0.0368(6) Uani 1 1 d . . . . .
C2 C 0.80642(11) -0.5608(4) 0.50262(14) 0.0434(7) Uani 1 1 d . . . . .
C21 C 0.95826(15) -0.1695(8) 0.8033(2) 0.116(2) Uani 1 1 d . . . . .
H21 H 0.988061 -0.110344 0.806845 0.139 Uiso 1 1 calc R U . . .
C24 C 0.66517(10) -0.3936(4) 0.50787(13) 0.0409(7) Uani 1 1 d . . . . .
C25 C 0.62364(11) -0.3869(4) 0.44923(14) 0.0499(8) Uani 1 1 d . . . . .
C26 C 0.65630(11) -0.3617(4) 0.56220(13) 0.0426(7) Uani 1 1 d . . . . .
C8 C 0.89729(11) -0.5481(4) 0.62913(15) 0.0534(8) Uani 1 1 d . . . . .
H8 H 0.905435 -0.473741 0.603775 0.064 Uiso 1 1 calc R U . . .
C9 C 0.93623(13) -0.6079(5) 0.68037(17) 0.0669(10) Uani 1 1 d . . . . .
H9 H 0.970402 -0.572291 0.689697 0.080 Uiso 1 1 calc R U . . .
C23 C 0.69945(10) -0.3663(4) 0.61745(13) 0.0424(7) Uani 1 1 d . . . . .
H23 H 0.694483 -0.336147 0.653932 0.051 Uiso 1 1 calc R U . . .
C16 C 0.83389(10) -0.2962(4) 0.68475(13) 0.0424(7) Uani 1 1 d . . . . .
H16 H 0.835488 -0.244641 0.649644 0.051 Uiso 1 1 calc R U . . .
C15 C 0.79222(11) -0.4636(4) 0.73635(14) 0.0473(7) Uani 1 1 d . . . . .
C11 C 0.87395(15) -0.7713(5) 0.70391(17) 0.0705(11) Uani 1 1 d . . . . .
H11 H 0.866152 -0.846804 0.729147 0.085 Uiso 1 1 calc R U . . .
C3 C 0.76518(11) -0.5102(4) 0.44826(13) 0.0410(7) Uani 1 1 d . . . . .
C18 C 0.86982(12) -0.3494(6) 0.79361(14) 0.0696(12) Uani 1 1 d . . . . .
C13 C 0.74862(10) -0.4133(4) 0.62004(12) 0.0394(6) Uani 1 1 d . . . . .
C22 C 0.91959(13) -0.1831(6) 0.74711(17) 0.0787(13) Uani 1 1 d . . . . .
H22 H 0.923076 -0.132700 0.712706 0.094 Uiso 1 1 calc R U . . .
C31B C 0.5099(2) -0.3847(8) 0.5361(3) 0.0563(17) Uani 0.5 1 d D . P A 1
H31B H 0.481192 -0.449549 0.516956 0.068 Uiso 0.5 1 calc R U P A 1
C1 C 0.84860(13) -0.6500(5) 0.49376(15) 0.0576(9) Uani 1 1 d . . . . .
C20 C 0.95334(17) -0.2432(10) 0.8548(2) 0.140(3) Uani 1 1 d . . . . .
H20 H 0.980077 -0.233455 0.892652 0.168 Uiso 1 1 calc R U . . .
C10 C 0.92461(15) -0.7191(5) 0.71734(18) 0.0747(11) Uani 1 1 d . . . . .
H10 H 0.950913 -0.759519 0.751547 0.090 Uiso 1 1 calc R U . . .
C19 C 0.90973(15) -0.3303(9) 0.85111(18) 0.118(2) Uani 1 1 d . . . . .
H19 H 0.906513 -0.376483 0.886383 0.142 Uiso 1 1 calc R U . . .
C30 C 0.50577(15) -0.2474(6) 0.5701(2) 0.0833(14) Uani 1 1 d D . . . .
C29B C 0.5479(2) -0.1819(10) 0.6109(3) 0.0631(19) Uani 0.5 1 d D . P A 1
H29B H 0.544881 -0.113216 0.641242 0.076 Uiso 0.5 1 calc R U P A 1
C32A C 0.5746(2) -0.1978(7) 0.5235(3) 0.0531(16) Uani 0.5 1 d D . P A 2
H32A H 0.587514 -0.144938 0.496150 0.064 Uiso 0.5 1 calc R U P A 2
C28A C 0.5872(2) -0.3835(9) 0.6064(3) 0.0549(16) Uani 0.5 1 d D . P A 2
H28A H 0.608310 -0.455777 0.634635 0.066 Uiso 0.5 1 calc R U P A 2
C31A C 0.5254(2) -0.1622(9) 0.5273(3) 0.068(2) Uani 0.5 1 d D . P A 2
H31A H 0.504974 -0.082962 0.502093 0.082 Uiso 0.5 1 calc R U P A 2
C29A C 0.5392(2) -0.3447(10) 0.6094(3) 0.069(2) Uani 0.5 1 d D . P A 2
H29A H 0.529515 -0.389439 0.640947 0.083 Uiso 0.5 1 calc R U P A 2
H2A H 0.8004(15) -0.546(5) 0.3855(18) 0.071(12) Uiso 1 1 d . . . . .
H30 H 0.4748(16) -0.228(5) 0.5795(19) 0.086(13) Uiso 1 1 d . . . . .
H2B H 0.7450(15) -0.490(5) 0.3590(18) 0.069(12) 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
Cl1 C15 1.742(3) . ?
N3 C4 1.359(4) . ?
N3 C3 1.317(4) . ?
N2 C3 1.355(4) . ?
N2 H2A 0.90(4) . ?
N2 H2B 0.88(4) . ?
N4 C25 1.147(4) . ?
N1 C1 1.143(4) . ?
C7 C6 1.497(4) . ?
C7 C12 1.382(4) . ?
C7 C8 1.390(4) . ?
C14 C16 1.372(4) . ?
C14 C15 1.421(4) . ?
C14 C13 1.494(4) . ?
C28B H28B 0.9300 . ?
C28B C27 1.376(5) . ?
C28B C29B 1.381(6) . ?
C6 C5 1.431(4) . ?
C6 C2 1.380(4) . ?
C4 C5 1.429(4) . ?
C4 C24 1.429(4) . ?
C27 C32B 1.444(5) . ?
C27 C26 1.489(4) . ?
C27 C32A 1.431(5) . ?
C27 C28A 1.315(5) . ?
C17 C16 1.405(4) . ?
C17 C18 1.405(5) . ?
C17 C22 1.410(5) . ?
C32B H32B 0.9300 . ?
C32B C31B 1.394(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.384(5) . ?
N5 C15 1.301(4) . ?
N5 C18 1.376(5) . ?
C5 C13 1.433(4) . ?
C2 C3 1.433(4) . ?
C2 C1 1.441(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.368(5) . ?
C21 C20 1.384(8) . ?
C24 C25 1.438(4) . ?
C24 C26 1.378(4) . ?
C26 C23 1.409(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.368(6) . ?
C23 H23 0.9300 . ?
C23 C13 1.377(4) . ?
C16 H16 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.379(5) . ?
C18 C19 1.408(5) . ?
C22 H22 0.9300 . ?
C31B H31B 0.9300 . ?
C31B C30 1.415(6) . ?
C20 H20 0.9300 . ?
C20 C19 1.371(7) . ?
C10 H10 0.9300 . ?
C19 H19 0.9300 . ?
C30 C29B 1.330(6) . ?
C30 C31A 1.456(6) . ?
C30 C29A 1.323(6) . ?
C30 H30 0.95(4) . ?
C29B H29B 0.9300 . ?
C32A H32A 0.9300 . ?
C32A C31A 1.405(6) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.372(6) . ?
C31A H31A 0.9300 . ?
C29A H29A 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
C3 N3 C4 118.3(2) . . ?
C3 N2 H2A 125(2) . . ?
C3 N2 H2B 120(2) . . ?
H2A N2 H2B 115(4) . . ?
C12 C7 C6 119.7(3) . . ?
C12 C7 C8 119.3(3) . . ?
C8 C7 C6 121.0(3) . . ?
C16 C14 C15 115.4(3) . . ?
C16 C14 C13 120.9(3) . . ?
C15 C14 C13 123.6(3) . . ?
C27 C28B H28B 118.1 . . ?
C27 C28B C29B 123.8(5) . . ?
C29B C28B H28B 118.1 . . ?
C5 C6 C7 123.1(3) . . ?
C2 C6 C7 118.6(3) . . ?
C2 C6 C5 118.2(3) . . ?
N3 C4 C5 124.3(3) . . ?
N3 C4 C24 116.3(2) . . ?
C5 C4 C24 119.4(3) . . ?
C28B C27 C32B 114.1(4) . . ?
C28B C27 C26 123.1(3) . . ?
C32B C27 C26 120.6(3) . . ?
C32A C27 C26 118.2(3) . . ?
C28A C27 C26 120.2(4) . . ?
C28A C27 C32A 121.3(4) . . ?
C16 C17 C22 123.1(3) . . ?
C18 C17 C16 117.6(3) . . ?
C18 C17 C22 119.3(3) . . ?
C27 C32B H32B 119.3 . . ?
C31B C32B C27 121.4(5) . . ?
C31B C32B H32B 119.3 . . ?
C7 C12 H12 120.0 . . ?
C7 C12 C11 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C15 N5 C18 117.2(3) . . ?
C6 C5 C13 126.3(2) . . ?
C4 C5 C6 115.9(3) . . ?
C4 C5 C13 117.8(2) . . ?
C6 C2 C3 120.8(3) . . ?
C6 C2 C1 121.9(3) . . ?
C3 C2 C1 117.1(3) . . ?
C22 C21 H21 119.8 . . ?
C22 C21 C20 120.5(4) . . ?
C20 C21 H21 119.8 . . ?
C4 C24 C25 117.0(3) . . ?
C26 C24 C4 121.6(2) . . ?
C26 C24 C25 121.4(3) . . ?
N4 C25 C24 179.0(4) . . ?
C24 C26 C27 122.6(2) . . ?
C24 C26 C23 117.7(3) . . ?
C23 C26 C27 119.7(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C26 C23 H23 118.4 . . ?
C13 C23 C26 123.2(3) . . ?
C13 C23 H23 118.4 . . ?
C14 C16 C17 121.5(3) . . ?
C14 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C14 C15 Cl1 119.1(2) . . ?
N5 C15 Cl1 114.7(2) . . ?
N5 C15 C14 126.3(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.3(4) . . ?
C10 C11 H11 119.9 . . ?
N3 C3 N2 118.1(3) . . ?
N3 C3 C2 121.5(3) . . ?
N2 C3 C2 120.4(3) . . ?
C17 C18 C19 119.3(4) . . ?
N5 C18 C17 122.0(3) . . ?
N5 C18 C19 118.7(4) . . ?
C5 C13 C14 122.8(2) . . ?
C23 C13 C14 117.4(3) . . ?
C23 C13 C5 119.5(2) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.1(4) . . ?
C21 C22 H22 120.0 . . ?
C32B C31B H31B 121.6 . . ?
C32B C31B C30 116.8(5) . . ?
C30 C31B H31B 121.6 . . ?
N1 C1 C2 175.3(4) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.1(4) . . ?
C19 C20 H20 119.4 . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.7(5) . . ?
C20 C19 H19 120.2 . . ?
C31B C30 H30 120(3) . . ?
C29B C30 C31B 120.9(5) . . ?
C29B C30 H30 113(2) . . ?
C31A C30 H30 129(3) . . ?
C29A C30 C31A 116.1(5) . . ?
C29A C30 H30 114(3) . . ?
C28B C29B H29B 120.6 . . ?
C30 C29B C28B 118.7(6) . . ?
C30 C29B H29B 120.6 . . ?
C27 C32A H32A 122.0 . . ?
C31A C32A C27 116.1(5) . . ?
C31A C32A H32A 122.0 . . ?
C27 C28A H28A 119.5 . . ?
C27 C28A C29A 121.0(6) . . ?
C29A C28A H28A 119.5 . . ?
C30 C31A H31A 119.5 . . ?
C32A C31A C30 121.0(5) . . ?
C32A C31A H31A 119.5 . . ?
C30 C29A C28A 123.8(6) . . ?
C30 C29A H29A 118.1 . . ?
C28A C29A H29A 118.1 . . ?

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
N3 C4 C5 C6 -11.2(4) . . . . ?
N3 C4 C5 C13 170.4(3) . . . . ?
N3 C4 C24 C25 5.3(4) . . . . ?
N3 C4 C24 C26 -176.0(3) . . . . ?
C7 C6 C5 C4 -167.3(3) . . . . ?
C7 C6 C5 C13 10.9(5) . . . . ?
C7 C6 C2 C3 176.6(3) . . . . ?
C7 C6 C2 C1 1.9(5) . . . . ?
C7 C12 C11 C10 -0.2(6) . . . . ?
C7 C8 C9 C10 1.0(6) . . . . ?
C28B C27 C32B C31B 13.7(8) . . . . ?
C28B C27 C26 C24 -147.5(5) . . . . ?
C28B C27 C26 C23 31.2(6) . . . . ?
C6 C7 C12 C11 179.9(3) . . . . ?
C6 C7 C8 C9 179.8(3) . . . . ?
C6 C5 C13 C14 17.5(5) . . . . ?
C6 C5 C13 C23 -169.9(3) . . . . ?
C6 C2 C3 N3 -8.7(5) . . . . ?
C6 C2 C3 N2 174.5(3) . . . . ?
C4 N3 C3 N2 -177.7(3) . . . . ?
C4 N3 C3 C2 5.5(4) . . . . ?
C4 C5 C13 C14 -164.4(3) . . . . ?
C4 C5 C13 C23 8.2(4) . . . . ?
C4 C24 C26 C27 -178.0(3) . . . . ?
C4 C24 C26 C23 3.3(5) . . . . ?
C27 C28B C29B C30 -0.9(12) . . . . ?
C27 C32B C31B C30 2.1(9) . . . . ?
C27 C26 C23 C13 175.8(3) . . . . ?
C27 C32A C31A C30 -0.5(9) . . . . ?
C27 C28A C29A C30 2.3(12) . . . . ?
C17 C18 C19 C20 -2.6(8) . . . . ?
C32B C27 C26 C24 50.4(5) . . . . ?
C32B C27 C26 C23 -130.9(4) . . . . ?
C32B C31B C30 C29B -19.1(10) . . . . ?
C12 C7 C6 C5 56.4(4) . . . . ?
C12 C7 C6 C2 -118.4(3) . . . . ?
C12 C7 C8 C9 -1.1(5) . . . . ?
C12 C11 C10 C9 0.1(7) . . . . ?
N5 C18 C19 C20 177.1(5) . . . . ?
C5 C6 C2 C3 1.6(4) . . . . ?
C5 C6 C2 C1 -173.1(3) . . . . ?
C5 C4 C24 C25 -174.2(3) . . . . ?
C5 C4 C24 C26 4.5(4) . . . . ?
C2 C6 C5 C4 7.5(4) . . . . ?
C2 C6 C5 C13 -174.3(3) . . . . ?
C21 C20 C19 C18 1.9(10) . . . . ?
C24 C4 C5 C6 168.2(3) . . . . ?
C24 C4 C5 C13 -10.1(4) . . . . ?
C24 C26 C23 C13 -5.4(5) . . . . ?
C25 C24 C26 C27 0.6(5) . . . . ?
C25 C24 C26 C23 -178.1(3) . . . . ?
C26 C27 C32B C31B 177.3(5) . . . . ?
C26 C27 C32A C31A -179.7(5) . . . . ?
C26 C27 C28A C29A 179.0(6) . . . . ?
C26 C23 C13 C14 172.5(3) . . . . ?
C26 C23 C13 C5 -0.5(5) . . . . ?
C8 C7 C6 C5 -124.5(3) . . . . ?
C8 C7 C6 C2 60.7(4) . . . . ?
C8 C7 C12 C11 0.7(5) . . . . ?
C8 C9 C10 C11 -0.5(6) . . . . ?
C16 C14 C15 Cl1 -178.3(2) . . . . ?
C16 C14 C15 N5 0.9(5) . . . . ?
C16 C14 C13 C5 53.7(4) . . . . ?
C16 C14 C13 C23 -119.0(3) . . . . ?
C16 C17 C18 N5 0.0(6) . . . . ?
C16 C17 C18 C19 179.7(4) . . . . ?
C16 C17 C22 C21 -178.1(4) . . . . ?
C15 C14 C16 C17 1.5(4) . . . . ?
C15 C14 C13 C5 -129.4(3) . . . . ?
C15 C14 C13 C23 57.9(4) . . . . ?
C15 N5 C18 C17 2.1(6) . . . . ?
C15 N5 C18 C19 -177.5(4) . . . . ?
C3 N3 C4 C5 4.7(4) . . . . ?
C3 N3 C4 C24 -174.8(3) . . . . ?
C18 C17 C16 C14 -1.9(5) . . . . ?
C18 C17 C22 C21 -0.3(7) . . . . ?
C18 N5 C15 Cl1 176.6(3) . . . . ?
C18 N5 C15 C14 -2.6(5) . . . . ?
C13 C14 C16 C17 178.6(3) . . . . ?
C13 C14 C15 Cl1 4.6(4) . . . . ?
C13 C14 C15 N5 -176.2(3) . . . . ?
C22 C17 C16 C14 175.9(3) . . . . ?
C22 C17 C18 N5 -177.8(4) . . . . ?
C22 C17 C18 C19 1.8(6) . . . . ?
C22 C21 C20 C19 -0.4(10) . . . . ?
C31B C30 C29B C28B 18.7(11) . . . . ?
C1 C2 C3 N3 166.3(3) . . . . ?
C1 C2 C3 N2 -10.5(4) . . . . ?
C20 C21 C22 C17 -0.4(9) . . . . ?
C29B C28B C27 C32B -14.8(9) . . . . ?
C29B C28B C27 C26 -178.0(6) . . . . ?
C32A C27 C26 C24 -49.6(5) . . . . ?
C32A C27 C26 C23 129.2(4) . . . . ?
C32A C27 C28A C29A 5.8(9) . . . . ?
C28A C27 C26 C24 136.9(5) . . . . ?
C28A C27 C26 C23 -44.3(5) . . . . ?
C28A C27 C32A C31A -6.2(8) . . . . ?
C31A C30 C29A C28A -8.7(10) . . . . ?
C29A C30 C31A C32A 7.7(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
