# Supplementary Information (SI) for ChemComm.
# 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 
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data_kpm_112b_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2lwxxb
_database_code_depnum_ccdc_archive 'CCDC 2410123'
loop_
_audit_author_name
_audit_author_address
'Srinu Tothadi'
;CSIR CSMCRI
India
;
_audit_update_record             
;
2024-12-13 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_audit_creation_date             2024-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H17 N3 O'
_chemical_formula_sum            'C23 H17 N3 O'
_chemical_formula_weight         351.39
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   9.6588(4)
_cell_length_b                   13.5399(5)
_cell_length_c                   14.1363(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1848.73(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9769
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.785
_cell_measurement_theta_min      2.964
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1176 before and 0.0938 after correction. The Ratio of minimum to maximum transmission is 0.8138. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1160
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            165909
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.243
_diffrn_reflns_theta_min         2.083
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4796
_reflns_number_total             7107
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 1780 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         7107
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.071
_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)+(0.0471P)²+0.3084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1301
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C1(H1), C2(H2), C3(H3A), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23)
;
_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 0.55648(19) 0.61760(11) 0.39849(10) 0.0496(4) Uani 1 1 d . . . . .
N1 N 0.1979(2) 0.60365(13) 0.93138(12) 0.0447(4) Uani 1 1 d . . . . .
N2 N 0.36174(18) 0.74049(12) 0.83099(11) 0.0384(4) Uani 1 1 d . . . . .
N3 N 0.39546(18) 0.55573(12) 0.55802(11) 0.0386(4) Uani 1 1 d . . . . .
H3 H 0.384651 0.513438 0.513237 0.046 Uiso 1 1 calc R . . . .
C1 C 0.5917(4) 0.4576(3) 0.0871(2) 0.0827(10) Uani 1 1 d . . . . .
H1 H 0.581806 0.413847 0.036785 0.099 Uiso 1 1 calc R . . . .
C2 C 0.5099(4) 0.5387(3) 0.0927(2) 0.0902(11) Uani 1 1 d . . . . .
H2 H 0.445479 0.550933 0.045241 0.108 Uiso 1 1 calc R . . . .
C3 C 0.5210(3) 0.6036(3) 0.1680(2) 0.0731(8) Uani 1 1 d . . . . .
H3A H 0.463371 0.658505 0.171224 0.088 Uiso 1 1 calc R . . . .
C4 C 0.6168(3) 0.58711(18) 0.23804(16) 0.0536(6) Uani 1 1 d . . . . .
C5 C 0.6317(3) 0.6567(2) 0.31914(18) 0.0656(8) Uani 1 1 d . . . . .
H5A H 0.728743 0.664135 0.335424 0.079 Uiso 1 1 calc R . . . .
H5B H 0.595411 0.721047 0.302093 0.079 Uiso 1 1 calc R . . . .
C6 C 0.5601(2) 0.67228(15) 0.47972(14) 0.0413(4) Uani 1 1 d . . . . .
C7 C 0.4780(2) 0.63857(14) 0.55433(13) 0.0356(4) Uani 1 1 d . . . . .
C8 C 0.4682(2) 0.68900(14) 0.64111(13) 0.0356(4) Uani 1 1 d . . . . .
C9 C 0.3742(2) 0.63149(14) 0.69858(13) 0.0357(4) Uani 1 1 d . . . . .
C10 C 0.3263(2) 0.65475(14) 0.79357(13) 0.0355(4) Uani 1 1 d . . . . .
C11 C 0.2419(3) 0.58733(15) 0.84559(15) 0.0446(5) Uani 1 1 d . . . . .
H11 H 0.216763 0.528344 0.816577 0.053 Uiso 1 1 calc R . . . .
C12 C 0.2349(2) 0.69223(15) 0.97145(14) 0.0386(4) Uani 1 1 d . . . . .
C13 C 0.1917(3) 0.71546(17) 1.06407(15) 0.0497(5) Uani 1 1 d . . . . .
H13 H 0.137801 0.670968 1.098095 0.060 Uiso 1 1 calc R . . . .
C14 C 0.2290(3) 0.8031(2) 1.10354(17) 0.0593(6) Uani 1 1 d . . . . .
H14 H 0.201857 0.817772 1.165081 0.071 Uiso 1 1 calc R . . . .
C15 C 0.7027(3) 0.5061(2) 0.23018(18) 0.0657(7) Uani 1 1 d . . . . .
H15 H 0.770998 0.495410 0.275442 0.079 Uiso 1 1 calc R . . . .
C16 C 0.6883(4) 0.4401(2) 0.1552(2) 0.0786(9) Uani 1 1 d . . . . .
H16 H 0.744463 0.384450 0.151722 0.094 Uiso 1 1 calc R . . . .
C17 C 0.5450(3) 0.77535(16) 0.65447(16) 0.0466(5) Uani 1 1 d . . . . .
H17 H 0.539745 0.810429 0.710919 0.056 Uiso 1 1 calc R . . . .
C18 C 0.6285(3) 0.80694(18) 0.58173(18) 0.0569(6) Uani 1 1 d . . . . .
H18 H 0.681421 0.863594 0.590359 0.068 Uiso 1 1 calc R . . . .
C19 C 0.6368(3) 0.75683(18) 0.49477(17) 0.0540(6) Uani 1 1 d . . . . .
H19 H 0.694308 0.780754 0.447219 0.065 Uiso 1 1 calc R . . . .
C20 C 0.3080(3) 0.87151(19) 1.05219(18) 0.0608(7) Uani 1 1 d . . . . .
H20 H 0.332228 0.931328 1.079944 0.073 Uiso 1 1 calc R . . . .
C21 C 0.3496(3) 0.85139(17) 0.96220(17) 0.0501(5) Uani 1 1 d . . . . .
H21 H 0.400788 0.897681 0.928460 0.060 Uiso 1 1 calc R . . . .
C22 C 0.3149(2) 0.76032(14) 0.92034(13) 0.0375(4) Uani 1 1 d . . . . .
C23 C 0.3338(2) 0.55211(15) 0.64474(14) 0.0398(4) Uani 1 1 d . . . . .
H23 H 0.273080 0.502970 0.664562 0.048 Uiso 1 1 calc R . . . .


_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 C5 1.438(3) . ?
O1 C6 1.367(2) . ?
N1 C11 1.304(3) . ?
N1 C12 1.374(3) . ?
N2 C10 1.321(2) . ?
N2 C22 1.368(2) . ?
N3 H3 0.8600 . ?
N3 C7 1.377(2) . ?
N3 C23 1.364(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.355(5) . ?
C1 C16 1.362(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(5) . ?
C3 H3A 0.9300 . ?
C3 C4 1.373(4) . ?
C4 C5 1.491(3) . ?
C4 C15 1.380(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.396(3) . ?
C6 C19 1.380(3) . ?
C7 C8 1.407(3) . ?
C8 C9 1.446(3) . ?
C8 C17 1.397(3) . ?
C9 C10 1.455(3) . ?
C9 C23 1.374(3) . ?
C10 C11 1.428(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.410(3) . ?
C12 C22 1.404(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.360(3) . ?
C14 H14 0.9300 . ?
C14 C20 1.403(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.375(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.406(3) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.362(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.408(3) . ?
C23 H23 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
C6 O1 C5 116.31(17) . . ?
C11 N1 C12 116.53(18) . . ?
C10 N2 C22 117.17(17) . . ?
C7 N3 H3 125.8 . . ?
C23 N3 H3 125.8 . . ?
C23 N3 C7 108.44(16) . . ?
C2 C1 H1 120.1 . . ?
C2 C1 C16 119.9(3) . . ?
C16 C1 H1 120.1 . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 120.9(3) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3A 119.9 . . ?
C3 C4 C5 121.1(3) . . ?
C3 C4 C15 118.5(3) . . ?
C15 C4 C5 120.4(3) . . ?
O1 C5 C4 108.6(2) . . ?
O1 C5 H5A 110.0 . . ?
O1 C5 H5B 110.0 . . ?
C4 C5 H5A 110.0 . . ?
C4 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
O1 C6 C7 116.29(17) . . ?
O1 C6 C19 126.34(19) . . ?
C19 C6 C7 117.37(19) . . ?
N3 C7 C6 128.59(17) . . ?
N3 C7 C8 108.86(16) . . ?
C6 C7 C8 122.55(18) . . ?
C7 C8 C9 105.71(16) . . ?
C17 C8 C7 119.21(18) . . ?
C17 C8 C9 135.07(18) . . ?
C8 C9 C10 126.98(17) . . ?
C23 C9 C8 106.76(17) . . ?
C23 C9 C10 126.20(18) . . ?
N2 C10 C9 118.54(17) . . ?
N2 C10 C11 120.23(17) . . ?
C11 C10 C9 121.23(17) . . ?
N1 C11 C10 123.84(19) . . ?
N1 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
N1 C12 C13 120.06(19) . . ?
N1 C12 C22 120.30(17) . . ?
C22 C12 C13 119.64(19) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C20 120.5(2) . . ?
C20 C14 H14 119.7 . . ?
C4 C15 H15 119.6 . . ?
C4 C15 C16 120.7(3) . . ?
C16 C15 H15 119.6 . . ?
C1 C16 C15 119.7(3) . . ?
C1 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C8 C17 H17 121.0 . . ?
C18 C17 C8 118.1(2) . . ?
C18 C17 H17 121.0 . . ?
C17 C18 H18 118.8 . . ?
C17 C18 C19 122.5(2) . . ?
C19 C18 H18 118.8 . . ?
C6 C19 C18 120.3(2) . . ?
C6 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C14 C20 H20 119.6 . . ?
C21 C20 C14 120.8(2) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
N2 C22 C12 121.90(18) . . ?
N2 C22 C21 118.76(19) . . ?
C12 C22 C21 119.34(18) . . ?
N3 C23 C9 110.23(18) . . ?
N3 C23 H23 124.9 . . ?
C9 C23 H23 124.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C6 C7 N3 1.6(3) . . . . ?
O1 C6 C7 C8 -178.02(18) . . . . ?
O1 C6 C19 C18 178.7(2) . . . . ?
N1 C12 C13 C14 179.8(2) . . . . ?
N1 C12 C22 N2 -1.8(3) . . . . ?
N1 C12 C22 C21 178.9(2) . . . . ?
N2 C10 C11 N1 -1.7(3) . . . . ?
N3 C7 C8 C9 0.1(2) . . . . ?
N3 C7 C8 C17 179.17(19) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C2 C1 C16 C15 -0.2(5) . . . . ?
C2 C3 C4 C5 179.2(3) . . . . ?
C2 C3 C4 C15 1.3(4) . . . . ?
C3 C4 C5 O1 98.3(3) . . . . ?
C3 C4 C15 C16 -2.9(4) . . . . ?
C4 C15 C16 C1 2.3(5) . . . . ?
C5 O1 C6 C7 175.0(2) . . . . ?
C5 O1 C6 C19 -5.1(4) . . . . ?
C5 C4 C15 C16 179.2(3) . . . . ?
C6 O1 C5 C4 179.5(2) . . . . ?
C6 C7 C8 C9 179.82(19) . . . . ?
C6 C7 C8 C17 -1.1(3) . . . . ?
C7 N3 C23 C9 0.1(2) . . . . ?
C7 C6 C19 C18 -1.4(4) . . . . ?
C7 C8 C9 C10 -177.66(19) . . . . ?
C7 C8 C9 C23 -0.1(2) . . . . ?
C7 C8 C17 C18 -0.6(3) . . . . ?
C8 C9 C10 N2 5.7(3) . . . . ?
C8 C9 C10 C11 -174.9(2) . . . . ?
C8 C9 C23 N3 0.0(2) . . . . ?
C8 C17 C18 C19 1.3(4) . . . . ?
C9 C8 C17 C18 178.1(2) . . . . ?
C9 C10 C11 N1 178.9(2) . . . . ?
C10 N2 C22 C12 1.2(3) . . . . ?
C10 N2 C22 C21 -179.4(2) . . . . ?
C10 C9 C23 N3 177.63(19) . . . . ?
C11 N1 C12 C13 -179.9(2) . . . . ?
C11 N1 C12 C22 0.6(3) . . . . ?
C12 N1 C11 C10 1.1(3) . . . . ?
C12 C13 C14 C20 1.2(4) . . . . ?
C13 C12 C22 N2 178.7(2) . . . . ?
C13 C12 C22 C21 -0.7(3) . . . . ?
C13 C14 C20 C21 -0.4(5) . . . . ?
C14 C20 C21 C22 -0.9(4) . . . . ?
C15 C4 C5 O1 -83.9(3) . . . . ?
C16 C1 C2 C3 -1.4(5) . . . . ?
C17 C8 C9 C10 3.5(4) . . . . ?
C17 C8 C9 C23 -178.9(2) . . . . ?
C17 C18 C19 C6 -0.3(4) . . . . ?
C19 C6 C7 N3 -178.3(2) . . . . ?
C19 C6 C7 C8 2.1(3) . . . . ?
C20 C21 C22 N2 -177.9(2) . . . . ?
C20 C21 C22 C12 1.5(4) . . . . ?
C22 N2 C10 C9 179.87(18) . . . . ?
C22 N2 C10 C11 0.4(3) . . . . ?
C22 C12 C13 C14 -0.7(4) . . . . ?
C23 N3 C7 C6 -179.8(2) . . . . ?
C23 N3 C7 C8 -0.1(2) . . . . ?
C23 C9 C10 N2 -171.5(2) . . . . ?
C23 C9 C10 C11 8.0(3) . . . . ?

_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_mbv_70a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2408003'
loop_
_audit_author_name
_audit_author_address
'Srinu Tothadi'
;CSIR CSMCRI
India
;
_audit_update_record             
;
2024-12-05 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_audit_creation_date             2023-02-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H20 N4'
_chemical_formula_sum            'C24 H20 N4'
_chemical_formula_weight         364.44
_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'

_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                   9.2942(8)
_cell_length_b                   10.9020(8)
_cell_length_c                   11.0378(9)
_cell_angle_alpha                62.717(3)
_cell_angle_beta                 71.571(4)
_cell_angle_gamma                89.138(3)
_cell_volume                     931.76(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5030
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.139
_cell_measurement_theta_min      2.215
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0949 before and 0.0796 after correction.
The Ratio of minimum to maximum transmission is 0.9372.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0938
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            45073
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.127
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2231
_reflns_number_total             3266
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.086
_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)+(0.0771P)²+0.1931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1620
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), C1(H1A), C2(H2A), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24)
;
_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
N1 N 0.6390(2) 0.5407(2) 0.7574(2) 0.0669(6) Uani 1 1 d . . . . .
H1 H 0.734424 0.567256 0.736405 0.080 Uiso 1 1 calc R . . . .
N2 N 0.3659(2) 0.43309(19) 0.7679(2) 0.0650(6) Uani 1 1 d . . . . .
H2 H 0.271320 0.408094 0.784608 0.078 Uiso 1 1 calc R . . . .
N3 N 0.7560(2) 0.9814(2) 0.3786(2) 0.0643(6) Uani 1 1 d . . . . .
H3 H 0.770529 1.071186 0.333705 0.077 Uiso 1 1 calc R . . . .
N4 N 0.2193(2) 0.7833(2) 0.4298(2) 0.0630(6) Uani 1 1 d . . . . .
H4 H 0.201590 0.831542 0.350236 0.076 Uiso 1 1 calc R . . . .
C1 C -0.0765(3) 0.7722(3) 0.7495(3) 0.0706(7) Uani 1 1 d . . . . .
H1A H -0.169061 0.801375 0.780732 0.085 Uiso 1 1 calc R . . . .
C2 C -0.0091(3) 0.8093(3) 0.6057(3) 0.0634(7) Uani 1 1 d . . . . .
H2A H -0.053689 0.864088 0.538146 0.076 Uiso 1 1 calc R . . . .
C3 C 0.1283(3) 0.7624(2) 0.5636(2) 0.0514(6) Uani 1 1 d . . . . .
C4 C 0.1999(2) 0.6801(2) 0.6628(2) 0.0457(5) Uani 1 1 d . . . . .
C5 C 0.3373(2) 0.6515(2) 0.5823(2) 0.0472(5) Uani 1 1 d . . . . .
C6 C 0.4493(3) 0.5649(2) 0.6406(2) 0.0505(6) Uani 1 1 d . . . . .
H6 H 0.516686 0.544558 0.565824 0.061 Uiso 1 1 calc R . . . .
C7 C 0.5494(2) 0.6391(2) 0.6827(2) 0.0512(6) Uani 1 1 d . . . . .
H7 H 0.483038 0.671028 0.747840 0.061 Uiso 1 1 calc R . . . .
C8 C 0.6539(2) 0.7618(2) 0.5494(2) 0.0495(5) Uani 1 1 d . . . . .
C9 C 0.7753(2) 0.7592(2) 0.4328(2) 0.0516(6) Uani 1 1 d . . . . .
C10 C 0.8368(3) 0.8987(2) 0.3270(3) 0.0576(6) Uani 1 1 d . . . . .
C11 C 0.9613(3) 0.9353(3) 0.2003(3) 0.0749(8) Uani 1 1 d . . . . .
H11 H 0.999770 1.028329 0.131691 0.090 Uiso 1 1 calc R . . . .
C12 C 1.0246(3) 0.8291(3) 0.1808(3) 0.0805(8) Uani 1 1 d . . . . .
H12 H 1.107883 0.850387 0.096985 0.097 Uiso 1 1 calc R . . . .
C13 C -0.0084(3) 0.6914(3) 0.8499(3) 0.0687(7) Uani 1 1 d . . . . .
H13 H -0.056480 0.667966 0.947085 0.082 Uiso 1 1 calc R . . . .
C14 C 0.1278(3) 0.6453(2) 0.8094(2) 0.0572(6) Uani 1 1 d . . . . .
H14 H 0.171634 0.591763 0.878088 0.069 Uiso 1 1 calc R . . . .
C15 C 0.5722(3) 0.4048(2) 0.8619(2) 0.0575(6) Uani 1 1 d . . . . .
C16 C 0.4375(3) 0.3481(2) 0.8618(2) 0.0552(6) Uani 1 1 d . . . . .
C17 C 0.3780(3) 0.2086(3) 0.9573(3) 0.0730(8) Uani 1 1 d . . . . .
H17 H 0.291298 0.169220 0.955259 0.088 Uiso 1 1 calc R . . . .
C18 C 0.4471(4) 0.1272(3) 1.0562(3) 0.0945(11) Uani 1 1 d . . . . .
H18 H 0.405776 0.033865 1.120804 0.113 Uiso 1 1 calc R . . . .
C19 C 0.5754(4) 0.1836(3) 1.0588(3) 0.0918(10) Uani 1 1 d . . . . .
H19 H 0.620511 0.129123 1.126073 0.110 Uiso 1 1 calc R . . . .
C20 C 0.6385(4) 0.3221(3) 0.9611(3) 0.0752(8) Uani 1 1 d . . . . .
H20 H 0.726728 0.359641 0.962479 0.090 Uiso 1 1 calc R . . . .
C21 C 0.6486(3) 0.8985(2) 0.5125(3) 0.0582(6) Uani 1 1 d . . . . .
H21 H 0.581707 0.931044 0.569961 0.070 Uiso 1 1 calc R . . . .
C22 C 0.8455(3) 0.6533(3) 0.4086(3) 0.0616(7) Uani 1 1 d . . . . .
H22 H 0.809250 0.559894 0.476804 0.074 Uiso 1 1 calc R . . . .
C23 C 0.9678(3) 0.6895(3) 0.2834(3) 0.0754(8) Uani 1 1 d . . . . .
H23 H 1.013726 0.619748 0.266541 0.090 Uiso 1 1 calc R . . . .
C24 C 0.3435(3) 0.7154(2) 0.4419(3) 0.0587(6) Uani 1 1 d . . . . .
H24 H 0.420675 0.713425 0.365221 0.070 Uiso 1 1 calc R . . . .


_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
N1 H1 0.8600 . ?
N1 C7 1.457(3) . ?
N1 C15 1.386(3) . ?
N2 H2 0.8600 . ?
N2 C6 1.461(3) . ?
N2 C16 1.383(3) . ?
N3 H3 0.8600 . ?
N3 C10 1.371(3) . ?
N3 C21 1.366(3) . ?
N4 H4 0.8600 . ?
N4 C3 1.362(3) . ?
N4 C24 1.371(3) . ?
C1 H1A 0.9300 . ?
C1 C2 1.366(4) . ?
C1 C13 1.391(4) . ?
C2 H2A 0.9300 . ?
C2 C3 1.390(3) . ?
C3 C4 1.410(3) . ?
C4 C5 1.429(3) . ?
C4 C14 1.403(3) . ?
C5 C6 1.492(3) . ?
C5 C24 1.359(3) . ?
C6 H6 0.9800 . ?
C6 C7 1.541(3) . ?
C7 H7 0.9800 . ?
C7 C8 1.493(3) . ?
C8 C9 1.430(3) . ?
C8 C21 1.358(3) . ?
C9 C10 1.407(3) . ?
C9 C22 1.406(3) . ?
C10 C11 1.390(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.364(4) . ?
C12 H12 0.9300 . ?
C12 C23 1.394(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.406(3) . ?
C15 C20 1.377(3) . ?
C16 C17 1.384(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.364(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.371(4) . ?
C23 H23 0.9300 . ?
C24 H24 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
C7 N1 H1 119.7 . . ?
C15 N1 H1 119.7 . . ?
C15 N1 C7 120.64(19) . . ?
C6 N2 H2 119.7 . . ?
C16 N2 H2 119.7 . . ?
C16 N2 C6 120.68(19) . . ?
C10 N3 H3 125.4 . . ?
C21 N3 H3 125.4 . . ?
C21 N3 C10 109.27(19) . . ?
C3 N4 H4 125.4 . . ?
C3 N4 C24 109.2(2) . . ?
C24 N4 H4 125.4 . . ?
C2 C1 H1A 119.6 . . ?
C2 C1 C13 120.8(2) . . ?
C13 C1 H1A 119.6 . . ?
C1 C2 H2A 121.1 . . ?
C1 C2 C3 117.9(2) . . ?
C3 C2 H2A 121.1 . . ?
N4 C3 C2 130.3(2) . . ?
N4 C3 C4 107.1(2) . . ?
C2 C3 C4 122.6(2) . . ?
C3 C4 C5 107.32(19) . . ?
C14 C4 C3 117.8(2) . . ?
C14 C4 C5 134.9(2) . . ?
C4 C5 C6 127.19(19) . . ?
C24 C5 C4 106.2(2) . . ?
C24 C5 C6 126.6(2) . . ?
N2 C6 C5 109.15(18) . . ?
N2 C6 H6 108.6 . . ?
N2 C6 C7 109.36(18) . . ?
C5 C6 H6 108.6 . . ?
C5 C6 C7 112.59(17) . . ?
C7 C6 H6 108.6 . . ?
N1 C7 C6 108.92(17) . . ?
N1 C7 H7 109.4 . . ?
N1 C7 C8 109.95(18) . . ?
C6 C7 H7 109.4 . . ?
C8 C7 C6 109.86(18) . . ?
C8 C7 H7 109.4 . . ?
C9 C8 C7 126.98(19) . . ?
C21 C8 C7 126.6(2) . . ?
C21 C8 C9 106.4(2) . . ?
C10 C9 C8 107.3(2) . . ?
C10 C9 C22 117.8(2) . . ?
C22 C9 C8 134.7(2) . . ?
N3 C10 C9 106.9(2) . . ?
N3 C10 C11 130.1(2) . . ?
C11 C10 C9 122.9(2) . . ?
C10 C11 H11 121.4 . . ?
C12 C11 C10 117.2(3) . . ?
C12 C11 H11 121.4 . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C23 121.7(3) . . ?
C23 C12 H12 119.1 . . ?
C1 C13 H13 119.1 . . ?
C14 C13 C1 121.8(3) . . ?
C14 C13 H13 119.1 . . ?
C4 C14 H14 120.4 . . ?
C13 C14 C4 119.1(2) . . ?
C13 C14 H14 120.4 . . ?
N1 C15 C16 119.0(2) . . ?
C20 C15 N1 121.6(2) . . ?
C20 C15 C16 119.3(2) . . ?
N2 C16 C15 119.4(2) . . ?
N2 C16 C17 121.4(2) . . ?
C17 C16 C15 119.2(2) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.9(3) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 120.9(3) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
N3 C21 H21 125.0 . . ?
C8 C21 N3 110.1(2) . . ?
C8 C21 H21 125.0 . . ?
C9 C22 H22 120.4 . . ?
C23 C22 C9 119.2(2) . . ?
C23 C22 H22 120.4 . . ?
C12 C23 H23 119.4 . . ?
C22 C23 C12 121.1(3) . . ?
C22 C23 H23 119.4 . . ?
N4 C24 H24 124.9 . . ?
C5 C24 N4 110.1(2) . . ?
C5 C24 H24 124.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C7 C8 C9 55.0(3) . . . . ?
N1 C7 C8 C21 -127.6(2) . . . . ?
N1 C15 C16 N2 -6.8(3) . . . . ?
N1 C15 C16 C17 174.1(2) . . . . ?
N1 C15 C20 C19 -175.8(2) . . . . ?
N2 C6 C7 N1 50.4(2) . . . . ?
N2 C6 C7 C8 170.87(18) . . . . ?
N2 C16 C17 C18 -176.4(2) . . . . ?
N3 C10 C11 C12 176.4(2) . . . . ?
N4 C3 C4 C5 -0.6(2) . . . . ?
N4 C3 C4 C14 179.42(18) . . . . ?
C1 C2 C3 N4 -179.8(2) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C1 C13 C14 C4 -0.3(4) . . . . ?
C2 C1 C13 C14 -0.3(4) . . . . ?
C2 C3 C4 C5 179.98(19) . . . . ?
C2 C3 C4 C14 0.0(3) . . . . ?
C3 N4 C24 C5 -1.1(3) . . . . ?
C3 C4 C5 C6 -178.14(18) . . . . ?
C3 C4 C5 C24 0.0(2) . . . . ?
C3 C4 C14 C13 0.4(3) . . . . ?
C4 C5 C6 N2 47.7(3) . . . . ?
C4 C5 C6 C7 -74.0(3) . . . . ?
C4 C5 C24 N4 0.7(2) . . . . ?
C5 C4 C14 C13 -179.5(2) . . . . ?
C5 C6 C7 N1 171.90(18) . . . . ?
C5 C6 C7 C8 -67.6(2) . . . . ?
C6 N2 C16 C15 19.2(3) . . . . ?
C6 N2 C16 C17 -161.7(2) . . . . ?
C6 C5 C24 N4 178.78(19) . . . . ?
C6 C7 C8 C9 -64.8(3) . . . . ?
C6 C7 C8 C21 112.6(2) . . . . ?
C7 N1 C15 C16 21.4(3) . . . . ?
C7 N1 C15 C20 -161.8(2) . . . . ?
C7 C8 C9 C10 176.6(2) . . . . ?
C7 C8 C9 C22 -7.5(4) . . . . ?
C7 C8 C21 N3 -176.10(19) . . . . ?
C8 C9 C10 N3 0.3(2) . . . . ?
C8 C9 C10 C11 177.6(2) . . . . ?
C8 C9 C22 C23 -176.7(2) . . . . ?
C9 C8 C21 N3 1.7(2) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C9 C22 C23 C12 0.7(4) . . . . ?
C10 N3 C21 C8 -1.6(3) . . . . ?
C10 C9 C22 C23 -1.1(3) . . . . ?
C10 C11 C12 C23 -0.2(4) . . . . ?
C11 C12 C23 C22 -0.1(4) . . . . ?
C13 C1 C2 C3 0.7(4) . . . . ?
C14 C4 C5 C6 1.8(4) . . . . ?
C14 C4 C5 C24 179.9(2) . . . . ?
C15 N1 C7 C6 -43.5(3) . . . . ?
C15 N1 C7 C8 -163.9(2) . . . . ?
C15 C16 C17 C18 2.6(4) . . . . ?
C16 N2 C6 C5 -165.1(2) . . . . ?
C16 N2 C6 C7 -41.5(3) . . . . ?
C16 C15 C20 C19 1.0(4) . . . . ?
C16 C17 C18 C19 -0.8(4) . . . . ?
C17 C18 C19 C20 -1.0(5) . . . . ?
C18 C19 C20 C15 0.9(5) . . . . ?
C20 C15 C16 N2 176.4(2) . . . . ?
C20 C15 C16 C17 -2.7(3) . . . . ?
C21 N3 C10 C9 0.8(3) . . . . ?
C21 N3 C10 C11 -176.3(2) . . . . ?
C21 C8 C9 C10 -1.2(2) . . . . ?
C21 C8 C9 C22 174.7(2) . . . . ?
C22 C9 C10 N3 -176.4(2) . . . . ?
C22 C9 C10 C11 0.9(3) . . . . ?
C24 N4 C3 C2 -179.6(2) . . . . ?
C24 N4 C3 C4 1.0(2) . . . . ?
C24 C5 C6 N2 -130.1(2) . . . . ?
C24 C5 C6 C7 108.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
