# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2367469'
loop_
_audit_author_name
_audit_author_address
'Xiang Wang'
;Bohai university
China
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_audit_creation_date             2024-07-03
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H18 N2'
_chemical_formula_sum            'C23 H18 N2'
_chemical_formula_weight         322.39
_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'

_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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   9.851(5)
_cell_length_b                   10.127(5)
_cell_length_c                   16.933(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     1689.3(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4219
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.332
_cell_measurement_theta_min      2.343
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             680.0
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10973
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.332
_diffrn_reflns_theta_min         2.343
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_full    0.884
_reflns_Friedel_fraction_max     0.837
_reflns_number_gt                2906
_reflns_number_total             4219
_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 (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 1045 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -2.5(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3860
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0663
_refine_ls_restrained_S_all      1.080
_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)+(0.1020P)²+0.2898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1923
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.b Me refined with riding coordinates:
 C4(H4A,H4B,H4C)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C15(H15), C14(H14), C13(H13), C10(H10), C9(H9), C8(H8), C7(H7),
 C6(H6), C5(H5), C3(H3), C2(H2), C1(H1)
;
_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 0.7897(4) 1.1942(3) 1.0174(2) 0.0457(8) Uani 1 1 d . . . . .
N2 N 0.9385(4) 1.0528(3) 1.0872(2) 0.0436(8) Uani 1 1 d . . . . .
C23 C 0.8415(4) 0.9973(3) 0.9572(2) 0.0384(8) Uani 1 1 d . . . . .
C22 C 0.9888(4) 0.8412(3) 1.0208(2) 0.0381(8) Uani 1 1 d . . . . .
C21 C 1.0023(4) 0.9321(3) 1.0848(2) 0.0401(8) Uani 1 1 d . . . . .
C20 C 0.8637(4) 1.0797(3) 1.0252(2) 0.0410(8) Uani 1 1 d . . . . .
C19 C 0.9055(4) 0.8766(3) 0.9549(2) 0.0383(8) Uani 1 1 d . . . . .
C18 C 0.7463(4) 1.0685(4) 0.9074(2) 0.0426(9) Uani 1 1 d . . . . .
C17 C 1.0596(4) 0.7206(4) 1.0247(2) 0.0445(9) Uani 1 1 d . . . . .
H17 H 1.053384 0.661287 0.982877 0.053 Uiso 1 1 calc R U . . .
C16 C 0.8908(4) 0.7875(3) 0.8849(2) 0.0394(8) Uani 1 1 d . . . . .
C15 C 0.8198(5) 0.6699(4) 0.8894(3) 0.0515(11) Uani 1 1 d . . . . .
H15 H 0.781004 0.643923 0.937048 0.062 Uiso 1 1 calc R U . . .
C14 C 1.1373(5) 0.6892(4) 1.0889(3) 0.0493(10) Uani 1 1 d . . . . .
H14 H 1.181709 0.608184 1.091118 0.059 Uiso 1 1 calc R U . . .
C13 C 1.0844(5) 0.8971(4) 1.1497(2) 0.0507(10) Uani 1 1 d . . . . .
H13 H 1.093589 0.955572 1.191673 0.061 Uiso 1 1 calc R U . . .
C12 C 0.7207(4) 1.1903(4) 0.9460(3) 0.0452(9) Uani 1 1 d . . . . .
C11 C 0.7908(5) 1.3032(4) 1.0734(3) 0.0535(11) Uani 1 1 d . . . . .
H11A H 0.806018 1.268568 1.126044 0.064 Uiso 1 1 calc R U . . .
H11B H 0.702625 1.345748 1.072954 0.064 Uiso 1 1 calc R U . . .
C10 C 0.9484(5) 0.8235(4) 0.8135(3) 0.0527(11) Uani 1 1 d . . . . .
H10 H 0.996722 0.902168 0.809698 0.063 Uiso 1 1 calc R U . . .
C9 C 0.6821(5) 1.0425(4) 0.8363(3) 0.0516(10) Uani 1 1 d . . . . .
H9 H 0.698009 0.963513 0.809879 0.062 Uiso 1 1 calc R U . . .
C8 C 1.1502(5) 0.7794(5) 1.1517(3) 0.0536(10) Uani 1 1 d . . . . .
H8 H 1.204189 0.758268 1.194974 0.064 Uiso 1 1 calc R U . . .
C7 C 0.6328(5) 1.2831(4) 0.9142(3) 0.0557(11) Uani 1 1 d . . . . .
H7 H 0.616596 1.362806 0.939803 0.067 Uiso 1 1 calc R U . . .
C6 C 0.5940(5) 1.1354(5) 0.8050(3) 0.0608(12) Uani 1 1 d . . . . .
H6 H 0.550108 1.118056 0.757506 0.073 Uiso 1 1 calc R U . . .
C5 C 0.8630(6) 0.6275(5) 0.7530(3) 0.0655(14) Uani 1 1 d . . . . .
H5 H 0.853138 0.574057 0.708717 0.079 Uiso 1 1 calc R U . . .
C4 C 0.8982(7) 1.4045(5) 1.0553(4) 0.0740(16) Uani 1 1 d . . . . .
H4A H 0.894412 1.473862 1.093844 0.111 Uiso 1 1 calc R U . . .
H4B H 0.986011 1.363484 1.056779 0.111 Uiso 1 1 calc R U . . .
H4C H 0.882594 1.440682 1.003676 0.111 Uiso 1 1 calc R U . . .
C3 C 0.8063(6) 0.5910(5) 0.8235(3) 0.0628(13) Uani 1 1 d . . . . .
H3 H 0.758233 0.512192 0.826974 0.075 Uiso 1 1 calc R U . . .
C2 C 0.9349(6) 0.7441(5) 0.7482(3) 0.0632(13) Uani 1 1 d . . . . .
H2 H 0.974288 0.769014 0.700546 0.076 Uiso 1 1 calc R U . . .
C1 C 0.5704(6) 1.2541(5) 0.8438(3) 0.0619(12) Uani 1 1 d . . . . .
H1 H 0.511091 1.315196 0.821555 0.074 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
N1 C20 1.375(5) . ?
N1 C12 1.388(6) . ?
N1 C11 1.454(5) . ?
N2 C21 1.375(5) . ?
N2 C20 1.312(6) . ?
C23 C20 1.438(6) . ?
C23 C19 1.376(5) . ?
C23 C18 1.453(6) . ?
C22 C21 1.429(5) . ?
C22 C19 1.431(6) . ?
C22 C17 1.408(5) . ?
C21 C13 1.408(6) . ?
C19 C16 1.496(5) . ?
C18 C12 1.419(6) . ?
C18 C9 1.384(7) . ?
C17 H17 0.9300 . ?
C17 C14 1.368(6) . ?
C16 C15 1.384(6) . ?
C16 C10 1.385(6) . ?
C15 H15 0.9300 . ?
C15 C3 1.379(7) . ?
C14 H14 0.9300 . ?
C14 C8 1.408(7) . ?
C13 H13 0.9300 . ?
C13 C8 1.357(6) . ?
C12 C7 1.387(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C4 1.504(7) . ?
C10 H10 0.9300 . ?
C10 C2 1.374(7) . ?
C9 H9 0.9300 . ?
C9 C6 1.386(7) . ?
C8 H8 0.9300 . ?
C7 H7 0.9300 . ?
C7 C1 1.374(8) . ?
C6 H6 0.9300 . ?
C6 C1 1.389(8) . ?
C5 H5 0.9300 . ?
C5 C3 1.368(8) . ?
C5 C2 1.379(8) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C1 H1 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
C20 N1 C12 108.6(3) . . ?
C20 N1 C11 125.0(4) . . ?
C12 N1 C11 126.3(4) . . ?
C20 N2 C21 114.8(3) . . ?
C20 C23 C18 105.9(3) . . ?
C19 C23 C20 118.0(4) . . ?
C19 C23 C18 136.1(4) . . ?
C21 C22 C19 118.9(3) . . ?
C17 C22 C21 118.5(3) . . ?
C17 C22 C19 122.6(3) . . ?
N2 C21 C22 123.5(3) . . ?
N2 C21 C13 117.6(4) . . ?
C13 C21 C22 118.9(4) . . ?
N1 C20 C23 109.4(3) . . ?
N2 C20 N1 123.3(4) . . ?
N2 C20 C23 127.2(3) . . ?
C23 C19 C22 117.6(4) . . ?
C23 C19 C16 120.9(3) . . ?
C22 C19 C16 121.4(3) . . ?
C12 C18 C23 106.2(4) . . ?
C9 C18 C23 134.8(4) . . ?
C9 C18 C12 119.0(4) . . ?
C22 C17 H17 119.5 . . ?
C14 C17 C22 121.1(4) . . ?
C14 C17 H17 119.5 . . ?
C15 C16 C19 121.6(4) . . ?
C15 C16 C10 118.8(4) . . ?
C10 C16 C19 119.6(3) . . ?
C16 C15 H15 119.9 . . ?
C3 C15 C16 120.2(4) . . ?
C3 C15 H15 119.9 . . ?
C17 C14 H14 120.0 . . ?
C17 C14 C8 120.0(4) . . ?
C8 C14 H14 120.0 . . ?
C21 C13 H13 119.5 . . ?
C8 C13 C21 121.0(4) . . ?
C8 C13 H13 119.5 . . ?
N1 C12 C18 109.8(3) . . ?
C7 C12 N1 128.7(4) . . ?
C7 C12 C18 121.4(4) . . ?
N1 C11 H11A 109.0 . . ?
N1 C11 H11B 109.0 . . ?
N1 C11 C4 113.0(4) . . ?
H11A C11 H11B 107.8 . . ?
C4 C11 H11A 109.0 . . ?
C4 C11 H11B 109.0 . . ?
C16 C10 H10 119.7 . . ?
C2 C10 C16 120.6(4) . . ?
C2 C10 H10 119.7 . . ?
C18 C9 H9 120.3 . . ?
C18 C9 C6 119.3(5) . . ?
C6 C9 H9 120.3 . . ?
C14 C8 H8 119.8 . . ?
C13 C8 C14 120.5(4) . . ?
C13 C8 H8 119.8 . . ?
C12 C7 H7 120.9 . . ?
C1 C7 C12 118.2(4) . . ?
C1 C7 H7 120.9 . . ?
C9 C6 H6 119.6 . . ?
C9 C6 C1 120.8(5) . . ?
C1 C6 H6 119.6 . . ?
C3 C5 H5 120.2 . . ?
C3 C5 C2 119.5(4) . . ?
C2 C5 H5 120.2 . . ?
C11 C4 H4A 109.5 . . ?
C11 C4 H4B 109.5 . . ?
C11 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C15 C3 H3 119.7 . . ?
C5 C3 C15 120.7(5) . . ?
C5 C3 H3 119.7 . . ?
C10 C2 C5 120.2(4) . . ?
C10 C2 H2 119.9 . . ?
C5 C2 H2 119.9 . . ?
C7 C1 C6 121.3(5) . . ?
C7 C1 H1 119.3 . . ?
C6 C1 H1 119.3 . . ?

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 C12 C7 C1 -176.5(4) . . . . ?
N2 C21 C13 C8 179.8(4) . . . . ?
C23 C19 C16 C15 -111.0(5) . . . . ?
C23 C19 C16 C10 68.4(5) . . . . ?
C23 C18 C12 N1 -2.6(4) . . . . ?
C23 C18 C12 C7 -179.8(4) . . . . ?
C23 C18 C9 C6 179.5(5) . . . . ?
C22 C21 C13 C8 0.1(6) . . . . ?
C22 C19 C16 C15 70.5(5) . . . . ?
C22 C19 C16 C10 -110.0(4) . . . . ?
C22 C17 C14 C8 -1.5(6) . . . . ?
C21 N2 C20 N1 178.5(3) . . . . ?
C21 N2 C20 C23 0.5(6) . . . . ?
C21 C22 C19 C23 -0.5(5) . . . . ?
C21 C22 C19 C16 178.1(3) . . . . ?
C21 C22 C17 C14 1.4(6) . . . . ?
C21 C13 C8 C14 -0.2(7) . . . . ?
C20 N1 C12 C18 2.1(4) . . . . ?
C20 N1 C12 C7 179.0(4) . . . . ?
C20 N1 C11 C4 89.8(5) . . . . ?
C20 N2 C21 C22 -0.4(5) . . . . ?
C20 N2 C21 C13 180.0(4) . . . . ?
C20 C23 C19 C22 0.5(5) . . . . ?
C20 C23 C19 C16 -178.0(3) . . . . ?
C20 C23 C18 C12 2.1(4) . . . . ?
C20 C23 C18 C9 -177.9(5) . . . . ?
C19 C23 C20 N1 -178.8(3) . . . . ?
C19 C23 C20 N2 -0.6(6) . . . . ?
C19 C23 C18 C12 179.5(4) . . . . ?
C19 C23 C18 C9 -0.5(8) . . . . ?
C19 C22 C21 N2 0.4(5) . . . . ?
C19 C22 C21 C13 -180.0(4) . . . . ?
C19 C22 C17 C14 -179.3(4) . . . . ?
C19 C16 C15 C3 179.0(4) . . . . ?
C19 C16 C10 C2 -179.2(4) . . . . ?
C18 C23 C20 N1 -0.9(4) . . . . ?
C18 C23 C20 N2 177.3(4) . . . . ?
C18 C23 C19 C22 -176.6(4) . . . . ?
C18 C23 C19 C16 4.9(7) . . . . ?
C18 C12 C7 C1 0.1(7) . . . . ?
C18 C9 C6 C1 0.5(7) . . . . ?
C17 C22 C21 N2 179.7(4) . . . . ?
C17 C22 C21 C13 -0.7(5) . . . . ?
C17 C22 C19 C23 -179.7(4) . . . . ?
C17 C22 C19 C16 -1.2(5) . . . . ?
C17 C14 C8 C13 0.9(7) . . . . ?
C16 C15 C3 C5 0.2(8) . . . . ?
C16 C10 C2 C5 0.3(8) . . . . ?
C15 C16 C10 C2 0.3(7) . . . . ?
C12 N1 C20 N2 -179.0(4) . . . . ?
C12 N1 C20 C23 -0.7(4) . . . . ?
C12 N1 C11 C4 -86.5(6) . . . . ?
C12 C18 C9 C6 -0.5(6) . . . . ?
C12 C7 C1 C6 0.0(7) . . . . ?
C11 N1 C20 N2 4.1(6) . . . . ?
C11 N1 C20 C23 -177.6(4) . . . . ?
C11 N1 C12 C18 178.9(4) . . . . ?
C11 N1 C12 C7 -4.1(7) . . . . ?
C10 C16 C15 C3 -0.5(7) . . . . ?
C9 C18 C12 N1 177.4(4) . . . . ?
C9 C18 C12 C7 0.2(6) . . . . ?
C9 C6 C1 C7 -0.3(8) . . . . ?
C3 C5 C2 C10 -0.6(8) . . . . ?
C2 C5 C3 C15 0.3(8) . . . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2367470'
loop_
_audit_author_name
_audit_author_address
'Xiang Wang'
;Bohai university
China
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_audit_creation_date             2024-07-03
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C24 H19 Cl N2'
_chemical_formula_sum            'C24 H19 Cl N2'
_chemical_formula_weight         370.86
_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'
Cl Cl 0.1484 0.1585 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.5868(4)
_cell_length_b                   13.6623(6)
_cell_length_c                   31.9980(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3753.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5019
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.912
_cell_measurement_theta_min      2.546
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            26661
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.502
_diffrn_reflns_theta_min         2.546
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3184
_reflns_number_total             4760
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4760
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.087
_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)+(0.0660P)²+1.9746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1650
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
2.b Me refined with riding coordinates:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C5(H5), C2(H2), C17(H17), C15(H15), C12(H12), C3(H3), C11(H11),
 C13(H13), C14(H14), C4(H4)
;
_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
Cl1 Cl 0.09971(8) 0.47286(5) 0.92778(3) 0.0646(2) Uani 1 1 d . . . . .
N1 N 0.3203(2) 0.16394(14) 0.81455(6) 0.0408(5) Uani 1 1 d . . . . .
C9 C 0.4635(3) 0.14434(15) 0.83220(7) 0.0360(5) Uani 1 1 d . . . . .
C8 C 0.4831(3) 0.20360(15) 0.86872(6) 0.0338(5) Uani 1 1 d . . . . .
N2 N 0.5632(2) 0.08094(13) 0.81695(6) 0.0406(5) Uani 1 1 d . . . . .
C6 C 0.7330(3) 0.12894(15) 0.87578(7) 0.0366(5) Uani 1 1 d . . . . .
C7 C 0.6183(3) 0.19516(15) 0.89131(7) 0.0350(5) Uani 1 1 d . . . . .
C16 C 0.3425(2) 0.26180(15) 0.87230(7) 0.0347(5) Uani 1 1 d . . . . .
C10 C 0.6391(2) 0.25058(16) 0.93118(7) 0.0357(5) Uani 1 1 d . . . . .
C21 C 0.2454(3) 0.23689(16) 0.83812(7) 0.0358(5) Uani 1 1 d . . . . .
C20 C 0.1023(3) 0.28383(16) 0.83168(7) 0.0409(5) Uani 1 1 d . . . . .
C1 C 0.6992(3) 0.07351(16) 0.83892(7) 0.0387(5) Uani 1 1 d . . . . .
C19 C 0.0634(3) 0.35606(17) 0.86042(8) 0.0450(6) Uani 1 1 d . . . . .
H19 H -0.030089 0.389543 0.857084 0.054 Uiso 1 1 calc R U . . .
C18 C 0.1584(3) 0.38006(16) 0.89383(8) 0.0428(5) Uani 1 1 d . . . . .
C5 C 0.8792(3) 0.11565(18) 0.89543(8) 0.0469(6) Uani 1 1 d . . . . .
H5 H 0.902870 0.151166 0.919395 0.056 Uiso 1 1 calc R U . . .
C2 C 0.8125(3) 0.00628(17) 0.82420(8) 0.0468(6) Uani 1 1 d . . . . .
H2 H 0.791464 -0.031250 0.800616 0.056 Uiso 1 1 calc R U . . .
C17 C 0.2981(3) 0.33344(16) 0.90079(7) 0.0386(5) Uani 1 1 d . . . . .
H17 H 0.360356 0.349216 0.923604 0.046 Uiso 1 1 calc R U . . .
C22 C -0.0093(3) 0.2652(2) 0.79593(8) 0.0503(6) Uani 1 1 d . . . . .
H22A H -0.114924 0.277222 0.805393 0.060 Uiso 1 1 calc R U . . .
H22B H -0.002259 0.196993 0.787684 0.060 Uiso 1 1 calc R U . . .
C15 C 0.5869(4) 0.21037(19) 0.96817(8) 0.0583(7) Uani 1 1 d . . . . .
H15 H 0.546023 0.147319 0.968206 0.070 Uiso 1 1 calc R U . . .
C12 C 0.7080(4) 0.3956(2) 0.96899(10) 0.0660(8) Uani 1 1 d . . . . .
H12 H 0.749142 0.458584 0.969183 0.079 Uiso 1 1 calc R U . . .
C3 C 0.9516(3) -0.00405(19) 0.84410(8) 0.0544(7) Uani 1 1 d . . . . .
H3 H 1.024588 -0.048389 0.833971 0.065 Uiso 1 1 calc R U . . .
C23 C 0.0243(4) 0.3294(2) 0.75826(9) 0.0670(8) Uani 1 1 d . . . . .
H23A H -0.049158 0.315062 0.736476 0.100 Uiso 1 1 calc R U . . .
H23B H 0.015265 0.397008 0.766094 0.100 Uiso 1 1 calc R U . . .
H23C H 0.127910 0.316794 0.748388 0.100 Uiso 1 1 calc R U . . .
C11 C 0.7010(3) 0.34363(19) 0.93192(8) 0.0525(6) Uani 1 1 d . . . . .
H11 H 0.738304 0.371615 0.907384 0.063 Uiso 1 1 calc R U . . .
C24 C 0.2640(3) 0.1100(2) 0.77846(8) 0.0553(7) Uani 1 1 d . . . . .
H24A H 0.162891 0.133815 0.770729 0.083 Uiso 1 1 calc R U . . .
H24B H 0.334795 0.118739 0.755538 0.083 Uiso 1 1 calc R U . . .
H24C H 0.257212 0.041658 0.785265 0.083 Uiso 1 1 calc R U . . .
C13 C 0.6548(4) 0.3550(2) 1.00536(9) 0.0678(8) Uani 1 1 d . . . . .
H13 H 0.659682 0.390206 1.030198 0.081 Uiso 1 1 calc R U . . .
C14 C 0.5943(4) 0.2622(2) 1.00505(9) 0.0711(9) Uani 1 1 d . . . . .
H14 H 0.558236 0.234256 1.029720 0.085 Uiso 1 1 calc R U . . .
C4 C 0.9857(3) 0.05154(19) 0.87971(9) 0.0551(7) Uani 1 1 d . . . . .
H4 H 1.081826 0.044640 0.892746 0.066 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
Cl1 C18 1.744(2) . ?
N1 C9 1.379(3) . ?
N1 C21 1.406(3) . ?
N1 C24 1.453(3) . ?
C9 C8 1.432(3) . ?
C9 N2 1.312(3) . ?
C8 C7 1.372(3) . ?
C8 C16 1.450(3) . ?
N2 C1 1.367(3) . ?
C6 C7 1.427(3) . ?
C6 C1 1.431(3) . ?
C6 C5 1.416(3) . ?
C7 C10 1.494(3) . ?
C16 C21 1.417(3) . ?
C16 C17 1.391(3) . ?
C10 C15 1.380(3) . ?
C10 C11 1.378(3) . ?
C21 C20 1.401(3) . ?
C20 C19 1.390(3) . ?
C20 C22 1.514(3) . ?
C1 C2 1.419(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.384(3) . ?
C18 C17 1.376(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.362(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.361(4) . ?
C17 H17 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.519(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.378(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.384(4) . ?
C12 C13 1.368(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.400(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C11 H11 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C14 1.370(4) . ?
C14 H14 0.9300 . ?
C4 H4 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
C9 N1 C21 109.02(18) . . ?
C9 N1 C24 121.6(2) . . ?
C21 N1 C24 129.4(2) . . ?
N1 C9 C8 109.22(19) . . ?
N2 C9 N1 123.9(2) . . ?
N2 C9 C8 126.9(2) . . ?
C9 C8 C16 106.07(18) . . ?
C7 C8 C9 118.81(19) . . ?
C7 C8 C16 135.13(19) . . ?
C9 N2 C1 114.54(19) . . ?
C7 C6 C1 118.8(2) . . ?
C5 C6 C7 122.6(2) . . ?
C5 C6 C1 118.5(2) . . ?
C8 C7 C6 117.0(2) . . ?
C8 C7 C10 120.55(19) . . ?
C6 C7 C10 122.4(2) . . ?
C21 C16 C8 107.30(18) . . ?
C17 C16 C8 131.7(2) . . ?
C17 C16 C21 120.9(2) . . ?
C15 C10 C7 119.5(2) . . ?
C11 C10 C7 121.9(2) . . ?
C11 C10 C15 118.6(2) . . ?
N1 C21 C16 108.37(19) . . ?
C20 C21 N1 130.3(2) . . ?
C20 C21 C16 121.3(2) . . ?
C21 C20 C22 126.1(2) . . ?
C19 C20 C21 116.0(2) . . ?
C19 C20 C22 117.8(2) . . ?
N2 C1 C6 123.9(2) . . ?
N2 C1 C2 117.6(2) . . ?
C2 C1 C6 118.5(2) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 C20 122.5(2) . . ?
C18 C19 H19 118.7 . . ?
C19 C18 Cl1 118.87(18) . . ?
C17 C18 Cl1 119.19(19) . . ?
C17 C18 C19 121.9(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 120.9(2) . . ?
C4 C5 H5 119.5 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 H2 119.5 . . ?
C16 C17 H17 121.4 . . ?
C18 C17 C16 117.3(2) . . ?
C18 C17 H17 121.4 . . ?
C20 C22 H22A 109.1 . . ?
C20 C22 H22B 109.1 . . ?
C20 C22 C23 112.5(2) . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C10 C15 H15 119.5 . . ?
C14 C15 C10 121.0(3) . . ?
C14 C15 H15 119.5 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.4(3) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(2) . . ?
C4 C3 H3 119.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C10 C11 C12 120.3(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
N1 C24 H24A 109.5 . . ?
N1 C24 H24B 109.5 . . ?
N1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.7(3) . . ?
C14 C13 H13 120.1 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?

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
Cl1 C18 C17 C16 -178.24(17) . . . . ?
N1 C9 C8 C7 179.67(19) . . . . ?
N1 C9 C8 C16 -0.4(2) . . . . ?
N1 C9 N2 C1 179.2(2) . . . . ?
N1 C21 C20 C19 -177.9(2) . . . . ?
N1 C21 C20 C22 0.0(4) . . . . ?
C9 N1 C21 C16 -1.7(2) . . . . ?
C9 N1 C21 C20 176.9(2) . . . . ?
C9 C8 C7 C6 1.8(3) . . . . ?
C9 C8 C7 C10 -175.86(19) . . . . ?
C9 C8 C16 C21 -0.7(2) . . . . ?
C9 C8 C16 C17 -178.1(2) . . . . ?
C9 N2 C1 C6 0.4(3) . . . . ?
C9 N2 C1 C2 -180.0(2) . . . . ?
C8 C9 N2 C1 -0.6(3) . . . . ?
C8 C7 C10 C15 87.0(3) . . . . ?
C8 C7 C10 C11 -89.2(3) . . . . ?
C8 C16 C21 N1 1.5(2) . . . . ?
C8 C16 C21 C20 -177.35(19) . . . . ?
C8 C16 C17 C18 175.8(2) . . . . ?
N2 C9 C8 C7 -0.5(3) . . . . ?
N2 C9 C8 C16 179.5(2) . . . . ?
N2 C1 C2 C3 179.0(2) . . . . ?
C6 C7 C10 C15 -90.6(3) . . . . ?
C6 C7 C10 C11 93.3(3) . . . . ?
C6 C1 C2 C3 -1.3(3) . . . . ?
C6 C5 C4 C3 -1.2(4) . . . . ?
C7 C8 C16 C21 179.3(2) . . . . ?
C7 C8 C16 C17 1.8(4) . . . . ?
C7 C6 C1 N2 1.0(3) . . . . ?
C7 C6 C1 C2 -178.7(2) . . . . ?
C7 C6 C5 C4 179.9(2) . . . . ?
C7 C10 C15 C14 -175.4(3) . . . . ?
C7 C10 C11 C12 175.2(3) . . . . ?
C16 C8 C7 C6 -178.1(2) . . . . ?
C16 C8 C7 C10 4.2(4) . . . . ?
C16 C21 C20 C19 0.6(3) . . . . ?
C16 C21 C20 C22 178.6(2) . . . . ?
C10 C15 C14 C13 -0.3(5) . . . . ?
C21 N1 C9 C8 1.3(2) . . . . ?
C21 N1 C9 N2 -178.5(2) . . . . ?
C21 C16 C17 C18 -1.3(3) . . . . ?
C21 C20 C19 C18 -0.7(3) . . . . ?
C21 C20 C22 C23 -89.2(3) . . . . ?
C20 C19 C18 Cl1 179.28(18) . . . . ?
C20 C19 C18 C17 -0.2(4) . . . . ?
C1 C6 C7 C8 -2.0(3) . . . . ?
C1 C6 C7 C10 175.57(19) . . . . ?
C1 C6 C5 C4 0.0(4) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C19 C20 C22 C23 88.7(3) . . . . ?
C19 C18 C17 C16 1.2(3) . . . . ?
C5 C6 C7 C8 178.1(2) . . . . ?
C5 C6 C7 C10 -4.3(3) . . . . ?
C5 C6 C1 N2 -179.1(2) . . . . ?
C5 C6 C1 C2 1.2(3) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C17 C16 C21 N1 179.25(19) . . . . ?
C17 C16 C21 C20 0.4(3) . . . . ?
C22 C20 C19 C18 -178.9(2) . . . . ?
C15 C10 C11 C12 -1.0(4) . . . . ?
C12 C13 C14 C15 -0.2(5) . . . . ?
C11 C10 C15 C14 0.8(4) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C24 N1 C9 C8 -176.0(2) . . . . ?
C24 N1 C9 N2 4.1(3) . . . . ?
C24 N1 C21 C16 175.3(2) . . . . ?
C24 N1 C21 C20 -6.0(4) . . . . ?
C13 C12 C11 C10 0.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
