# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_mp_dk_kds496_120_0m
_database_code_depnum_ccdc_archive 'CCDC 2392444'
loop_
_audit_author_name
_audit_author_address
'Milosz Pawlicki'
;Faculty of Chemistry, Jagiellonian University
Poland
;
_audit_update_record             
;
2024-10-21 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_audit_creation_date             2024-10-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H17 N3'
_chemical_formula_sum            'C26 H17 N3'
_chemical_formula_weight         371.42
_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      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                   5.9210(4)
_cell_length_b                   13.6349(8)
_cell_length_c                   22.0309(15)
_cell_angle_alpha                90
_cell_angle_beta                 96.426(3)
_cell_angle_gamma                90
_cell_volume                     1767.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4434
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      27.430
_cell_measurement_theta_min      2.987
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1388 before and 0.0570 after correction.
The Ratio of minimum to maximum transmission is 0.9421.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24221
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.874
_diffrn_reflns_theta_min         2.386
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3345
_reflns_number_total             4196
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.028
_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)+(0.0416P)²+0.6091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1057
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C82(H82), C83(H83), C75(H75), C91(H91), C92(H92), C102(H102),
  C101(H101), C12(H12), C13(H13), C5(H5), C4(H4), C71(H71), C72(H72), C74(H74)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.48899(19) 0.43730(8) 0.82237(5) 0.0224(3) Uani 1 1 d . . . . .
N2 N 0.43388(18) 0.39272(8) 0.70226(5) 0.0206(2) Uani 1 1 d . . . . .
N3 N 0.77796(19) 0.32678(8) 0.78180(5) 0.0222(3) Uani 1 1 d . . . . .
H1 H 0.635(3) 0.3722(12) 0.7879(7) 0.033 Uiso 1 1 d . U . . .
C1 C 0.9114(2) 0.34484(11) 0.89116(7) 0.0283(3) Uani 1 1 d . . . . .
H1A H 1.030717 0.324817 0.921008 0.034 Uiso 1 1 calc R U . . .
C2 C 0.7469(3) 0.40288(11) 0.91388(6) 0.0290(3) Uani 1 1 d . . . . .
H2 H 0.770575 0.415198 0.956560 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5513(2) 0.44596(10) 0.88325(6) 0.0251(3) Uani 1 1 d . . . . .
C6 C 0.2899(2) 0.48553(10) 0.80806(6) 0.0215(3) Uani 1 1 d . . . . .
C7 C 0.1837(2) 0.49814(9) 0.74804(6) 0.0202(3) Uani 1 1 d . . . . .
C8 C 0.2825(2) 0.46384(9) 0.69424(6) 0.0189(3) Uani 1 1 d . . . . .
C81 C 0.2115(2) 0.51687(9) 0.63666(6) 0.0195(3) Uani 1 1 d . . . . .
C82 C 0.3537(2) 0.52473(10) 0.58999(6) 0.0211(3) Uani 1 1 d . . . . .
H82 H 0.495826 0.491664 0.594062 0.025 Uiso 1 1 calc R U . . .
C83 C 0.2904(2) 0.57971(10) 0.53831(6) 0.0247(3) Uani 1 1 d . . . . .
H83 H 0.389900 0.585327 0.507527 0.030 Uiso 1 1 calc R U . . .
C75 C 0.0795(2) 0.62722(10) 0.53123(6) 0.0277(3) Uani 1 1 d . . . . .
H75 H 0.033144 0.662794 0.494889 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5053(2) 0.33146(9) 0.65932(6) 0.0200(3) Uani 1 1 d . . . . .
C91 C 0.3715(2) 0.30796(10) 0.60362(6) 0.0229(3) Uani 1 1 d . . . . .
H91 H 0.225055 0.336560 0.595134 0.027 Uiso 1 1 calc R U . . .
C92 C 0.4474(3) 0.24540(10) 0.56191(6) 0.0265(3) Uani 1 1 d . . . . .
H92 H 0.354056 0.231233 0.525024 0.032 Uiso 1 1 calc R U . . .
C102 C 0.6637(3) 0.20185(10) 0.57344(7) 0.0282(3) Uani 1 1 d . . . . .
H102 H 0.720713 0.161751 0.543344 0.034 Uiso 1 1 calc R U . . .
C101 C 0.7912(2) 0.21771(10) 0.62832(6) 0.0261(3) Uani 1 1 d . . . . .
H101 H 0.934855 0.186416 0.636160 0.031 Uiso 1 1 calc R U . . .
C10 C 0.7158(2) 0.27940(9) 0.67389(6) 0.0216(3) Uani 1 1 d . . . . .
C11 C 0.8489(2) 0.28272(9) 0.73271(6) 0.0219(3) Uani 1 1 d . . . . .
C12 C 1.0631(2) 0.23630(10) 0.75183(7) 0.0264(3) Uani 1 1 d . . . . .
H12 H 1.153175 0.200180 0.726604 0.032 Uiso 1 1 calc R U . . .
C13 C 1.1130(2) 0.25357(10) 0.81264(7) 0.0286(3) Uani 1 1 d . . . . .
H13 H 1.244458 0.231601 0.837631 0.034 Uiso 1 1 calc R U . . .
C14 C 0.9323(2) 0.31069(10) 0.83218(6) 0.0248(3) Uani 1 1 d . . . . .
C5 C 0.2205(2) 0.52826(10) 0.86358(6) 0.0260(3) Uani 1 1 d . . . . .
H5 H 0.086864 0.565442 0.867036 0.031 Uiso 1 1 calc R U . . .
C4 C 0.3834(3) 0.50475(11) 0.90934(6) 0.0287(3) Uani 1 1 d . . . . .
H4 H 0.386796 0.523448 0.950970 0.034 Uiso 1 1 calc R U . . .
C71 C -0.0306(2) 0.54865(10) 0.73863(6) 0.0230(3) Uani 1 1 d . . . . .
H71 H -0.110325 0.561758 0.772842 0.028 Uiso 1 1 calc R U . . .
C72 C -0.1217(2) 0.57794(10) 0.68284(6) 0.0241(3) Uani 1 1 d . . . . .
H72 H -0.271426 0.603958 0.677595 0.029 Uiso 1 1 calc R U . . .
C73 C 0.0053(2) 0.57025(9) 0.63112(6) 0.0214(3) Uani 1 1 d . . . . .
C74 C -0.0604(2) 0.62234(10) 0.57692(6) 0.0255(3) Uani 1 1 d . . . . .
H74 H -0.203433 0.654614 0.571805 0.031 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 H1 1.503(16) . ?
N1 C3 1.3557(17) . ?
N1 C6 1.3560(17) . ?
N2 C8 1.3190(16) . ?
N2 C9 1.3641(17) . ?
N3 H1 1.068(16) . ?
N3 C11 1.3449(17) . ?
N3 C14 1.3740(17) . ?
C1 H1A 0.9500 . ?
C1 C2 1.391(2) . ?
C1 C14 1.399(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.402(2) . ?
C3 C4 1.445(2) . ?
C6 C7 1.4097(18) . ?
C6 C5 1.4547(18) . ?
C7 C8 1.4564(18) . ?
C7 C71 1.4381(18) . ?
C8 C81 1.4796(18) . ?
C81 C82 1.4040(18) . ?
C81 C73 1.4148(18) . ?
C82 H82 0.9500 . ?
C82 C83 1.3795(18) . ?
C83 H83 0.9500 . ?
C83 C75 1.400(2) . ?
C75 H75 0.9500 . ?
C75 C74 1.375(2) . ?
C9 C91 1.4208(18) . ?
C9 C10 1.4389(18) . ?
C91 H91 0.9500 . ?
C91 C92 1.3661(19) . ?
C92 H92 0.9500 . ?
C92 C102 1.409(2) . ?
C102 H102 0.9500 . ?
C102 C101 1.369(2) . ?
C101 H101 0.9500 . ?
C101 C10 1.4198(19) . ?
C10 C11 1.4402(19) . ?
C11 C12 1.4375(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.360(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.428(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.354(2) . ?
C4 H4 0.9500 . ?
C71 H71 0.9500 . ?
C71 C72 1.3465(19) . ?
C72 H72 0.9500 . ?
C72 C73 1.4376(19) . ?
C73 C74 1.4062(19) . ?
C74 H74 0.9500 . ?

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 N1 H1 116.2(6) . . ?
C3 N1 C6 108.73(12) . . ?
C6 N1 H1 134.7(6) . . ?
C8 N2 C9 128.02(11) . . ?
C11 N3 H1 133.1(9) . . ?
C11 N3 C14 109.81(12) . . ?
C14 N3 H1 117.0(8) . . ?
C2 C1 H1A 114.3 . . ?
C2 C1 C14 131.47(13) . . ?
C14 C1 H1A 114.3 . . ?
C1 C2 H2 115.1 . . ?
C1 C2 C3 129.71(14) . . ?
C3 C2 H2 115.1 . . ?
N1 C3 C2 123.94(13) . . ?
N1 C3 C4 108.58(12) . . ?
C2 C3 C4 127.48(13) . . ?
N1 C6 C7 124.20(12) . . ?
N1 C6 C5 108.58(12) . . ?
C7 C6 C5 126.98(13) . . ?
C6 C7 C8 123.14(12) . . ?
C6 C7 C71 119.16(12) . . ?
C71 C7 C8 117.69(12) . . ?
N2 C8 C7 117.11(11) . . ?
N2 C8 C81 126.71(12) . . ?
C7 C8 C81 116.07(11) . . ?
C82 C81 C8 121.95(12) . . ?
C82 C81 C73 118.68(12) . . ?
C73 C81 C8 119.00(12) . . ?
C81 C82 H82 119.5 . . ?
C83 C82 C81 121.06(13) . . ?
C83 C82 H82 119.5 . . ?
C82 C83 H83 120.0 . . ?
C82 C83 C75 120.01(13) . . ?
C75 C83 H83 120.0 . . ?
C83 C75 H75 120.0 . . ?
C74 C75 C83 119.93(13) . . ?
C74 C75 H75 120.0 . . ?
N2 C9 C91 123.44(12) . . ?
N2 C9 C10 118.38(12) . . ?
C91 C9 C10 117.81(12) . . ?
C9 C91 H91 119.1 . . ?
C92 C91 C9 121.89(13) . . ?
C92 C91 H91 119.1 . . ?
C91 C92 H92 119.9 . . ?
C91 C92 C102 120.18(13) . . ?
C102 C92 H92 119.9 . . ?
C92 C102 H102 120.2 . . ?
C101 C102 C92 119.54(13) . . ?
C101 C102 H102 120.2 . . ?
C102 C101 H101 118.9 . . ?
C102 C101 C10 122.15(13) . . ?
C10 C101 H101 118.9 . . ?
C9 C10 C11 123.95(12) . . ?
C101 C10 C9 117.89(12) . . ?
C101 C10 C11 118.10(12) . . ?
N3 C11 C10 123.29(12) . . ?
N3 C11 C12 107.80(12) . . ?
C12 C11 C10 128.75(13) . . ?
C11 C12 H12 126.3 . . ?
C13 C12 C11 107.45(13) . . ?
C13 C12 H12 126.3 . . ?
C12 C13 H13 126.2 . . ?
C12 C13 C14 107.67(12) . . ?
C14 C13 H13 126.2 . . ?
N3 C14 C1 125.24(13) . . ?
N3 C14 C13 107.26(12) . . ?
C1 C14 C13 127.50(13) . . ?
C6 C5 H5 126.7 . . ?
C4 C5 C6 106.66(13) . . ?
C4 C5 H5 126.7 . . ?
C3 C4 H4 126.3 . . ?
C5 C4 C3 107.44(12) . . ?
C5 C4 H4 126.3 . . ?
C7 C71 H71 119.0 . . ?
C72 C71 C7 122.03(13) . . ?
C72 C71 H71 119.0 . . ?
C71 C72 H72 119.7 . . ?
C71 C72 C73 120.69(12) . . ?
C73 C72 H72 119.7 . . ?
C81 C73 C72 119.48(12) . . ?
C74 C73 C81 119.15(13) . . ?
C74 C73 C72 121.10(12) . . ?
C75 C74 C73 120.92(13) . . ?
C75 C74 H74 119.5 . . ?
C73 C74 H74 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C3 C4 C5 1.41(16) . . . . ?
N1 C6 C7 C8 -2.7(2) . . . . ?
N1 C6 C7 C71 178.46(12) . . . . ?
N1 C6 C5 C4 0.68(15) . . . . ?
N2 C8 C81 C82 -25.1(2) . . . . ?
N2 C8 C81 C73 162.01(13) . . . . ?
N2 C9 C91 C92 -179.25(13) . . . . ?
N2 C9 C10 C101 -178.48(12) . . . . ?
N2 C9 C10 C11 4.42(19) . . . . ?
N3 C11 C12 C13 0.54(15) . . . . ?
C1 C2 C3 N1 -0.3(2) . . . . ?
C1 C2 C3 C4 179.02(14) . . . . ?
C2 C1 C14 N3 -2.4(2) . . . . ?
C2 C1 C14 C13 177.70(15) . . . . ?
C2 C3 C4 C5 -178.03(14) . . . . ?
C3 N1 C6 C7 174.98(12) . . . . ?
C3 N1 C6 C5 0.21(15) . . . . ?
C6 N1 C3 C2 178.49(13) . . . . ?
C6 N1 C3 C4 -0.97(15) . . . . ?
C6 C7 C8 N2 22.28(19) . . . . ?
C6 C7 C8 C81 -154.28(12) . . . . ?
C6 C7 C71 C72 168.37(13) . . . . ?
C6 C5 C4 C3 -1.23(16) . . . . ?
C7 C6 C5 C4 -173.90(13) . . . . ?
C7 C8 C81 C82 151.11(12) . . . . ?
C7 C8 C81 C73 -21.81(17) . . . . ?
C7 C71 C72 C73 -7.6(2) . . . . ?
C8 N2 C9 C91 -25.3(2) . . . . ?
C8 N2 C9 C10 161.81(13) . . . . ?
C8 C7 C71 C72 -10.56(19) . . . . ?
C8 C81 C82 C83 -175.83(12) . . . . ?
C8 C81 C73 C72 4.63(18) . . . . ?
C8 C81 C73 C74 178.74(12) . . . . ?
C81 C82 C83 C75 -1.2(2) . . . . ?
C81 C73 C74 C75 -4.3(2) . . . . ?
C82 C81 C73 C72 -168.52(12) . . . . ?
C82 C81 C73 C74 5.59(18) . . . . ?
C82 C83 C75 C74 2.7(2) . . . . ?
C83 C75 C74 C73 0.1(2) . . . . ?
C9 N2 C8 C7 161.29(12) . . . . ?
C9 N2 C8 C81 -22.6(2) . . . . ?
C9 C91 C92 C102 0.1(2) . . . . ?
C9 C10 C11 N3 7.1(2) . . . . ?
C9 C10 C11 C12 -178.13(13) . . . . ?
C91 C9 C10 C101 8.26(18) . . . . ?
C91 C9 C10 C11 -168.84(12) . . . . ?
C91 C92 C102 C101 4.1(2) . . . . ?
C92 C102 C101 C10 -1.9(2) . . . . ?
C102 C101 C10 C9 -4.3(2) . . . . ?
C102 C101 C10 C11 172.93(13) . . . . ?
C101 C10 C11 N3 -170.00(12) . . . . ?
C101 C10 C11 C12 4.8(2) . . . . ?
C10 C9 C91 C92 -6.36(19) . . . . ?
C10 C11 C12 C13 -174.88(13) . . . . ?
C11 N3 C14 C1 -179.18(13) . . . . ?
C11 N3 C14 C13 0.75(15) . . . . ?
C11 C12 C13 C14 -0.08(15) . . . . ?
C12 C13 C14 N3 -0.39(15) . . . . ?
C12 C13 C14 C1 179.53(14) . . . . ?
C14 N3 C11 C10 174.93(12) . . . . ?
C14 N3 C11 C12 -0.80(15) . . . . ?
C14 C1 C2 C3 -0.9(3) . . . . ?
C5 C6 C7 C8 171.11(13) . . . . ?
C5 C6 C7 C71 -7.8(2) . . . . ?
C71 C7 C8 N2 -158.84(12) . . . . ?
C71 C7 C8 C81 24.60(17) . . . . ?
C71 C72 C73 C81 10.5(2) . . . . ?
C71 C72 C73 C74 -163.44(13) . . . . ?
C72 C73 C74 C75 169.72(13) . . . . ?
C73 C81 C82 C83 -2.89(19) . . . . ?

_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_mjp_kd_kds437_100_0ma
_database_code_depnum_ccdc_archive 'CCDC 2477813'
loop_
_audit_author_name
_audit_author_address
'Milosz Pawlicki'
;Faculty of Chemistry, Jagiellonian University
Poland
;
_audit_update_record             
;
2025-08-01 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_audit_creation_date             2025-07-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H19 N3'
_chemical_formula_sum            'C26 H19 N3'
_chemical_formula_weight         373.44
_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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   12.3366(4)
_cell_length_b                   19.8244(6)
_cell_length_c                   7.4816(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1829.74(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3687
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.132
_cell_measurement_theta_min      2.95
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1056 before and 0.0702 after correction.
The Ratio of minimum to maximum transmission is 0.9402.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1091
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            45762
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.675
_diffrn_reflns_theta_min         2.055
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.839
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                3103
_reflns_number_total             3461
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.124
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 
;
 Flack x determined using 1252 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -2.6(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3461
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.047
_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)+(0.0344P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0691
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H1 of N1
 At 1.5 times of:
  H3 of N3, H2 of N2
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C13(H13), C12(H12), C85(H85), C84(H84), C1(H1a), C101(H101),
 C102(H102), C92(H92), C91(H91), C71(H71), C72(H72), C83(H83), C82(H82), C4(H4),
  C5(H5), C2(H2a)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
N3 N 0.55301(14) 0.25409(9) 0.5348(3) 0.0194(4) Uani 1 1 d . . . . .
H3 H 0.540(2) 0.2240(12) 0.615(4) 0.029 Uiso 1 1 d . U . . .
N1 N 0.55596(15) 0.11432(9) 0.3488(2) 0.0224(4) Uani 1 1 d . . . . .
H1 H 0.594238 0.135584 0.267138 0.027 Uiso 1 1 calc R U . . .
N2 N 0.74209(16) 0.18090(9) 0.4725(2) 0.0211(4) Uani 1 1 d . . . . .
H2 H 0.670(2) 0.1750(12) 0.472(3) 0.032 Uiso 1 1 d . U . . .
C13 C 0.50539(18) 0.03853(12) 0.5464(3) 0.0261(5) Uani 1 1 d . . . . .
H13 H 0.503462 -0.000318 0.620669 0.031 Uiso 1 1 calc R U . . .
C12 C 0.42385(19) 0.08853(11) 0.5349(3) 0.0263(5) Uani 1 1 d . . . . .
H12 H 0.358303 0.089506 0.601454 0.032 Uiso 1 1 calc R U . . .
C11 C 0.45600(16) 0.13531(11) 0.4108(3) 0.0221(5) Uani 1 1 d . . . . .
C10 C 0.41592(17) 0.20163(11) 0.3486(3) 0.0211(5) Uani 1 1 d . . . . .
C9 C 0.47129(17) 0.26040(10) 0.4050(3) 0.0195(5) Uani 1 1 d . . . . .
C8 C 0.62386(17) 0.30791(11) 0.5872(3) 0.0190(5) Uani 1 1 d . . . . .
C81 C 0.57929(18) 0.36635(11) 0.6723(3) 0.0207(5) Uani 1 1 d . . . . .
C86 C 0.64765(17) 0.42183(11) 0.7141(3) 0.0207(5) Uani 1 1 d . . . . .
C85 C 0.60340(19) 0.47892(11) 0.8010(3) 0.0250(5) Uani 1 1 d . . . . .
H85 H 0.648729 0.516448 0.826490 0.030 Uiso 1 1 calc R U . . .
C84 C 0.4966(2) 0.48100(12) 0.8489(3) 0.0262(5) Uani 1 1 d . . . . .
H84 H 0.468148 0.519400 0.908676 0.031 Uiso 1 1 calc R U . . .
C1 C 0.69487(18) 0.02743(11) 0.4018(3) 0.0253(5) Uani 1 1 d . . . . .
H1A H 0.698846 -0.020171 0.388573 0.030 Uiso 1 1 calc R U . . .
C14 C 0.58753(18) 0.05571(11) 0.4321(3) 0.0224(5) Uani 1 1 d . . . . .
C101 C 0.33306(18) 0.20681(12) 0.2232(3) 0.0258(5) Uani 1 1 d . . . . .
H101 H 0.295640 0.167216 0.186998 0.031 Uiso 1 1 calc R U . . .
C102 C 0.30393(19) 0.26818(12) 0.1502(3) 0.0273(6) Uani 1 1 d . . . . .
H102 H 0.246025 0.271157 0.066855 0.033 Uiso 1 1 calc R U . . .
C92 C 0.36085(17) 0.32535(12) 0.2009(3) 0.0259(5) Uani 1 1 d . . . . .
H92 H 0.342782 0.367663 0.149296 0.031 Uiso 1 1 calc R U . . .
C91 C 0.44367(17) 0.32180(11) 0.3257(3) 0.0212(5) Uani 1 1 d . . . . .
H91 H 0.482065 0.361559 0.357582 0.025 Uiso 1 1 calc R U . . .
C7 C 0.73542(17) 0.30171(10) 0.5652(3) 0.0201(5) Uani 1 1 d . . . . .
C71 C 0.80124(18) 0.35839(11) 0.6089(3) 0.0226(5) Uani 1 1 d . . . . .
H71 H 0.877287 0.355351 0.590569 0.027 Uiso 1 1 calc R U . . .
C72 C 0.75978(19) 0.41642(11) 0.6753(3) 0.0234(5) Uani 1 1 d . . . . .
H72 H 0.806215 0.453827 0.696195 0.028 Uiso 1 1 calc R U . . .
C83 C 0.42946(19) 0.42614(11) 0.8093(3) 0.0247(5) Uani 1 1 d . . . . .
H83 H 0.355204 0.427737 0.842647 0.030 Uiso 1 1 calc R U . . .
C82 C 0.46842(18) 0.37025(11) 0.7235(3) 0.0222(5) Uani 1 1 d . . . . .
H82 H 0.421039 0.333735 0.697815 0.027 Uiso 1 1 calc R U . . .
C6 C 0.79281(16) 0.24092(11) 0.5057(3) 0.0201(5) Uani 1 1 d . . . . .
C3 C 0.81436(18) 0.13187(11) 0.4222(3) 0.0229(5) Uani 1 1 d . . . . .
C4 C 0.91530(18) 0.16216(11) 0.4249(3) 0.0237(5) Uani 1 1 d . . . . .
H4 H 0.982029 0.140914 0.395765 0.028 Uiso 1 1 calc R U . . .
C5 C 0.90252(18) 0.22950(11) 0.4778(3) 0.0232(5) Uani 1 1 d . . . . .
H5 H 0.958959 0.261654 0.492083 0.028 Uiso 1 1 calc R U . . .
C2 C 0.78893(18) 0.06132(11) 0.3905(3) 0.0255(5) Uani 1 1 d . . . . .
H2A H 0.849205 0.034540 0.355714 0.031 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
N3 H3 0.86(3) . ?
N3 C9 1.406(3) . ?
N3 C8 1.434(3) . ?
N1 H1 0.8800 . ?
N1 C11 1.381(3) . ?
N1 C14 1.375(3) . ?
N2 H2 0.90(2) . ?
N2 C6 1.367(3) . ?
N2 C3 1.371(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.415(3) . ?
C13 C14 1.369(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.371(3) . ?
C11 C10 1.480(3) . ?
C10 C9 1.415(3) . ?
C10 C101 1.391(3) . ?
C9 C91 1.396(3) . ?
C8 C81 1.432(3) . ?
C8 C7 1.391(3) . ?
C81 C86 1.421(3) . ?
C81 C82 1.422(3) . ?
C86 C85 1.415(3) . ?
C86 C72 1.417(3) . ?
C85 H85 0.9500 . ?
C85 C84 1.366(3) . ?
C84 H84 0.9500 . ?
C84 C83 1.399(3) . ?
C1 H1A 0.9500 . ?
C1 C14 1.456(3) . ?
C1 C2 1.344(3) . ?
C101 H101 0.9500 . ?
C101 C102 1.381(3) . ?
C102 H102 0.9500 . ?
C102 C92 1.386(3) . ?
C92 H92 0.9500 . ?
C92 C91 1.386(3) . ?
C91 H91 0.9500 . ?
C7 C71 1.424(3) . ?
C7 C6 1.467(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.354(3) . ?
C72 H72 0.9500 . ?
C83 H83 0.9500 . ?
C83 C82 1.368(3) . ?
C82 H82 0.9500 . ?
C6 C5 1.388(3) . ?
C3 C4 1.383(3) . ?
C3 C2 1.453(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(3) . ?
C5 H5 0.9500 . ?
C2 H2A 0.9500 . ?

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 N3 H3 114.3(17) . . ?
C9 N3 C8 124.04(18) . . ?
C8 N3 H3 115.9(17) . . ?
C11 N1 H1 124.6 . . ?
C14 N1 H1 124.6 . . ?
C14 N1 C11 110.82(18) . . ?
C6 N2 H2 124.7(16) . . ?
C6 N2 C3 111.65(18) . . ?
C3 N2 H2 123.4(16) . . ?
C12 C13 H13 125.9 . . ?
C14 C13 H13 125.9 . . ?
C14 C13 C12 108.3(2) . . ?
C13 C12 H12 126.0 . . ?
C11 C12 C13 108.0(2) . . ?
C11 C12 H12 126.0 . . ?
N1 C11 C10 117.41(19) . . ?
C12 C11 N1 106.36(19) . . ?
C12 C11 C10 135.8(2) . . ?
C9 C10 C11 118.47(19) . . ?
C101 C10 C11 121.5(2) . . ?
C101 C10 C9 119.7(2) . . ?
N3 C9 C10 118.61(19) . . ?
C91 C9 N3 123.11(19) . . ?
C91 C9 C10 118.26(19) . . ?
C81 C8 N3 119.31(19) . . ?
C7 C8 N3 120.33(19) . . ?
C7 C8 C81 120.25(19) . . ?
C86 C81 C8 119.7(2) . . ?
C86 C81 C82 118.0(2) . . ?
C82 C81 C8 122.2(2) . . ?
C85 C86 C81 119.4(2) . . ?
C85 C86 C72 122.1(2) . . ?
C72 C86 C81 118.42(19) . . ?
C86 C85 H85 119.4 . . ?
C84 C85 C86 121.1(2) . . ?
C84 C85 H85 119.4 . . ?
C85 C84 H84 120.3 . . ?
C85 C84 C83 119.5(2) . . ?
C83 C84 H84 120.3 . . ?
C14 C1 H1A 116.5 . . ?
C2 C1 H1A 116.5 . . ?
C2 C1 C14 127.1(2) . . ?
N1 C14 C1 120.83(19) . . ?
C13 C14 N1 106.48(19) . . ?
C13 C14 C1 132.4(2) . . ?
C10 C101 H101 119.2 . . ?
C102 C101 C10 121.5(2) . . ?
C102 C101 H101 119.2 . . ?
C101 C102 H102 120.7 . . ?
C101 C102 C92 118.7(2) . . ?
C92 C102 H102 120.7 . . ?
C102 C92 H92 119.5 . . ?
C91 C92 C102 121.1(2) . . ?
C91 C92 H92 119.5 . . ?
C9 C91 H91 119.7 . . ?
C92 C91 C9 120.7(2) . . ?
C92 C91 H91 119.7 . . ?
C8 C7 C71 117.8(2) . . ?
C8 C7 C6 125.9(2) . . ?
C71 C7 C6 116.27(19) . . ?
C7 C71 H71 118.7 . . ?
C72 C71 C7 122.6(2) . . ?
C72 C71 H71 118.7 . . ?
C86 C72 H72 119.7 . . ?
C71 C72 C86 120.5(2) . . ?
C71 C72 H72 119.7 . . ?
C84 C83 H83 119.3 . . ?
C82 C83 C84 121.4(2) . . ?
C82 C83 H83 119.3 . . ?
C81 C82 H82 119.7 . . ?
C83 C82 C81 120.5(2) . . ?
C83 C82 H82 119.7 . . ?
N2 C6 C7 123.31(18) . . ?
N2 C6 C5 106.1(2) . . ?
C5 C6 C7 130.6(2) . . ?
N2 C3 C4 105.89(19) . . ?
N2 C3 C2 125.9(2) . . ?
C4 C3 C2 127.9(2) . . ?
C3 C4 H4 125.8 . . ?
C3 C4 C5 108.4(2) . . ?
C5 C4 H4 125.8 . . ?
C6 C5 C4 107.9(2) . . ?
C6 C5 H5 126.0 . . ?
C4 C5 H5 126.0 . . ?
C1 C2 C3 131.1(2) . . ?
C1 C2 H2A 114.4 . . ?
C3 C2 H2A 114.4 . . ?

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 C9 C91 C92 -178.7(2) . . . . ?
N3 C8 C81 C86 -175.86(18) . . . . ?
N3 C8 C81 C82 6.5(3) . . . . ?
N3 C8 C7 C71 176.04(19) . . . . ?
N3 C8 C7 C6 -5.9(3) . . . . ?
N1 C11 C10 C9 -67.2(3) . . . . ?
N1 C11 C10 C101 106.2(2) . . . . ?
N2 C6 C5 C4 0.9(2) . . . . ?
N2 C3 C4 C5 0.2(2) . . . . ?
N2 C3 C2 C1 -0.4(4) . . . . ?
C13 C12 C11 N1 -0.4(2) . . . . ?
C13 C12 C11 C10 -172.7(2) . . . . ?
C12 C13 C14 N1 -1.4(2) . . . . ?
C12 C13 C14 C1 172.8(2) . . . . ?
C12 C11 C10 C9 104.5(3) . . . . ?
C12 C11 C10 C101 -82.1(3) . . . . ?
C11 N1 C14 C13 1.1(2) . . . . ?
C11 N1 C14 C1 -173.89(19) . . . . ?
C11 C10 C9 N3 -7.9(3) . . . . ?
C11 C10 C9 C91 170.65(19) . . . . ?
C11 C10 C101 C102 -172.6(2) . . . . ?
C10 C9 C91 C92 2.8(3) . . . . ?
C10 C101 C102 C92 1.5(3) . . . . ?
C9 N3 C8 C81 64.3(3) . . . . ?
C9 N3 C8 C7 -119.6(2) . . . . ?
C9 C10 C101 C102 0.7(3) . . . . ?
C8 N3 C9 C10 172.04(19) . . . . ?
C8 N3 C9 C91 -6.5(3) . . . . ?
C8 C81 C86 C85 -178.91(19) . . . . ?
C8 C81 C86 C72 -2.3(3) . . . . ?
C8 C81 C82 C83 178.1(2) . . . . ?
C8 C7 C71 C72 2.1(3) . . . . ?
C8 C7 C6 N2 -3.4(3) . . . . ?
C8 C7 C6 C5 179.3(2) . . . . ?
C81 C8 C7 C71 -7.8(3) . . . . ?
C81 C8 C7 C6 170.25(19) . . . . ?
C81 C86 C85 C84 1.4(3) . . . . ?
C81 C86 C72 C71 -3.4(3) . . . . ?
C86 C81 C82 C83 0.4(3) . . . . ?
C86 C85 C84 C83 -0.9(3) . . . . ?
C85 C86 C72 C71 173.2(2) . . . . ?
C85 C84 C83 C82 0.1(3) . . . . ?
C84 C83 C82 C81 0.2(3) . . . . ?
C14 N1 C11 C12 -0.4(2) . . . . ?
C14 N1 C11 C10 173.55(18) . . . . ?
C14 C13 C12 C11 1.1(3) . . . . ?
C14 C1 C2 C3 7.3(4) . . . . ?
C101 C10 C9 N3 178.5(2) . . . . ?
C101 C10 C9 C91 -2.9(3) . . . . ?
C101 C102 C92 C91 -1.6(3) . . . . ?
C102 C92 C91 C9 -0.6(3) . . . . ?
C7 C8 C81 C86 8.0(3) . . . . ?
C7 C8 C81 C82 -169.71(19) . . . . ?
C7 C71 C72 C86 3.5(3) . . . . ?
C7 C6 C5 C4 178.6(2) . . . . ?
C71 C7 C6 N2 174.71(19) . . . . ?
C71 C7 C6 C5 -2.6(3) . . . . ?
C72 C86 C85 C84 -175.1(2) . . . . ?
C82 C81 C86 C85 -1.1(3) . . . . ?
C82 C81 C86 C72 175.51(19) . . . . ?
C6 N2 C3 C4 0.4(2) . . . . ?
C6 N2 C3 C2 175.0(2) . . . . ?
C6 C7 C71 C72 -176.1(2) . . . . ?
C3 N2 C6 C7 -178.71(19) . . . . ?
C3 N2 C6 C5 -0.8(2) . . . . ?
C3 C4 C5 C6 -0.8(2) . . . . ?
C4 C3 C2 C1 173.1(2) . . . . ?
C2 C1 C14 N1 41.2(3) . . . . ?
C2 C1 C14 C13 -132.3(3) . . . . ?
C2 C3 C4 C5 -174.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
