# Electronic Supplementary Material (ESI) for ChemComm.
# 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_zm1211_0m
_database_code_depnum_ccdc_archive 'CCDC 2295108'
loop_
_audit_author_name
_audit_author_address
zmM
;SCUT
China
;
_audit_update_record             
;
2023-09-14 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_audit_creation_date             2023-03-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H20 N2 O'
_chemical_formula_sum            'C19 H20 N2 O'
_chemical_formula_weight         292.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.637(3)
_cell_length_b                   13.293(4)
_cell_length_c                   29.631(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.679(9)
_cell_angle_gamma                90
_cell_volume                     3378.8(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2254
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.931
_cell_measurement_theta_min      2.580
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1453 before and 0.0702 after correction.
The Ratio of minimum to maximum transmission is 0.7833.
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    1.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1175
_diffrn_reflns_av_unetI/netI     0.1246
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            23319
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.431
_diffrn_reflns_theta_min         2.065
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'D8 VENTURE'
_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                3002
_reflns_number_total             6847
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1894
_refine_ls_R_factor_gt           0.0726
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0617P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1840
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N1(H1), N3(H3), N4(H4), C24(H24), C13(H13), C32(H32), C23(H23),
 C1(H1A), C20(H20), C22(H22), C5(H5), C10(H10), C21(H21), C4(H4A), C12(H12),
 C2(H2A), C31(H31), C11(H11), C3(H3A), C30(H30), C29(H29)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C38(H38A,H38B,
 H38C), C37(H37A,H37B,H37C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_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
O2 O 0.4895(3) 0.53064(16) 0.36256(7) 0.0535(6) Uani 1 1 d . . . . .
O1 O 0.9864(2) 0.67458(16) 0.34973(7) 0.0494(6) Uani 1 1 d . . . . .
N2 N 0.8157(3) 0.54531(19) 0.33151(8) 0.0423(7) Uani 1 1 d . . . . .
H2 H 0.727089 0.518581 0.337421 0.051 Uiso 1 1 calc R U . . .
N1 N 0.7493(3) 0.67285(19) 0.37679(8) 0.0460(7) Uani 1 1 d . . . . .
H1 H 0.658913 0.641642 0.374933 0.055 Uiso 1 1 calc R U . . .
N3 N 0.3202(3) 0.65136(19) 0.33202(9) 0.0472(7) Uani 1 1 d . . . . .
H3 H 0.235378 0.685162 0.336161 0.057 Uiso 1 1 calc R U . . .
N4 N 0.2429(3) 0.53944(19) 0.38333(8) 0.0473(7) Uani 1 1 d . . . . .
H4 H 0.155390 0.573897 0.379686 0.057 Uiso 1 1 calc R U . . .
C15 C 0.8580(4) 0.6351(2) 0.35236(10) 0.0391(7) Uani 1 1 d . . . . .
C14 C 0.9009(3) 0.4921(2) 0.30161(9) 0.0391(8) Uani 1 1 d . . . . .
C33 C 0.4074(4) 0.6850(2) 0.29758(10) 0.0413(8) Uani 1 1 d . . . . .
C34 C 0.3576(4) 0.5700(2) 0.35952(11) 0.0456(8) Uani 1 1 d . . . . .
C9 C 0.8912(4) 0.3869(3) 0.30181(9) 0.0434(8) Uani 1 1 d . . . . .
C8 C 0.8087(4) 0.3362(2) 0.33412(11) 0.0486(9) Uani 1 1 d . . . . .
C16 C 0.7693(4) 0.7616(2) 0.40617(10) 0.0471(8) Uani 1 1 d . . . . .
C25 C 0.2082(4) 0.9728(2) 0.37375(11) 0.0475(8) Uani 1 1 d . . . . .
C28 C 0.4166(4) 0.7879(3) 0.28942(10) 0.0465(8) Uani 1 1 d . . . . .
C35 C 0.2501(4) 0.4539(2) 0.41486(10) 0.0475(9) Uani 1 1 d . . . . .
C6 C 0.6868(4) 0.2398(2) 0.39926(11) 0.0477(8) Uani 1 1 d . . . . .
C27 C 0.3438(4) 0.8572(3) 0.31725(11) 0.0502(9) Uani 1 1 d . . . . .
C26 C 0.2830(4) 0.9110(3) 0.34283(11) 0.0519(9) Uani 1 1 d . . . . .
C24 C 0.1403(4) 1.0646(3) 0.36000(12) 0.0537(9) Uani 1 1 d . . . . .
H24 H 0.144087 1.087629 0.329793 0.064 Uiso 1 1 calc R U . . .
C13 C 0.9914(4) 0.5391(3) 0.27221(10) 0.0511(9) Uani 1 1 d . . . . .
H13 H 0.999256 0.610383 0.272086 0.061 Uiso 1 1 calc R U . . .
C32 C 0.4793(4) 0.6181(3) 0.27094(11) 0.0545(9) Uani 1 1 d . . . . .
H32 H 0.472017 0.547888 0.276269 0.065 Uiso 1 1 calc R U . . .
C7 C 0.7497(4) 0.2931(2) 0.36328(11) 0.0481(9) Uani 1 1 d . . . . .
C23 C 0.0679(4) 1.1220(3) 0.39002(13) 0.0591(10) Uani 1 1 d . . . . .
H23 H 0.020187 1.183912 0.380247 0.071 Uiso 1 1 calc R U . . .
C1 C 0.6948(4) 0.2799(3) 0.44243(12) 0.0573(10) Uani 1 1 d . . . . .
H1A H 0.739233 0.344652 0.448266 0.069 Uiso 1 1 calc R U . . .
C20 C 0.2044(4) 0.9424(3) 0.41847(12) 0.0579(10) Uani 1 1 d . . . . .
H20 H 0.251678 0.880469 0.428410 0.069 Uiso 1 1 calc R U . . .
C36 C 0.2845(4) 0.3575(2) 0.38989(11) 0.0608(10) Uani 1 1 d . . . . .
H36A H 0.202324 0.346242 0.364684 0.091 Uiso 1 1 calc R U . . .
H36B H 0.287907 0.300516 0.410971 0.091 Uiso 1 1 calc R U . . .
H36C H 0.385239 0.363840 0.377994 0.091 Uiso 1 1 calc R U . . .
C19 C 0.7944(4) 0.8559(2) 0.37844(11) 0.0587(10) Uani 1 1 d . . . . .
H19A H 0.890824 0.848931 0.364256 0.088 Uiso 1 1 calc R U . . .
H19B H 0.802227 0.914801 0.398480 0.088 Uiso 1 1 calc R U . . .
H19C H 0.706172 0.864540 0.354785 0.088 Uiso 1 1 calc R U . . .
C22 C 0.0642(4) 1.0902(3) 0.43431(13) 0.0652(11) Uani 1 1 d . . . . .
H22 H 0.014044 1.130105 0.454901 0.078 Uiso 1 1 calc R U . . .
C5 C 0.6212(4) 0.1448(3) 0.39120(12) 0.0602(10) Uani 1 1 d . . . . .
H5 H 0.615190 0.115879 0.361718 0.072 Uiso 1 1 calc R U . . .
C10 C 0.9699(4) 0.3323(3) 0.27126(11) 0.0603(10) Uani 1 1 d . . . . .
H10 H 0.961120 0.261075 0.270545 0.072 Uiso 1 1 calc R U . . .
C21 C 0.1337(4) 1.0001(3) 0.44855(13) 0.0641(10) Uani 1 1 d . . . . .
H21 H 0.132521 0.978213 0.479034 0.077 Uiso 1 1 calc R U . . .
C4 C 0.5648(4) 0.0926(3) 0.42626(14) 0.0678(11) Uani 1 1 d . . . . .
H4A H 0.520892 0.027581 0.420717 0.081 Uiso 1 1 calc R U . . .
C18 C 0.9051(4) 0.7461(3) 0.44322(11) 0.0672(11) Uani 1 1 d . . . . .
H18A H 0.886036 0.686079 0.460975 0.101 Uiso 1 1 calc R U . . .
H18B H 0.915049 0.804966 0.463239 0.101 Uiso 1 1 calc R U . . .
H18C H 1.001654 0.737190 0.429245 0.101 Uiso 1 1 calc R U . . .
C12 C 1.0704(4) 0.4827(4) 0.24303(11) 0.0645(11) Uani 1 1 d . . . . .
H12 H 1.132951 0.515949 0.223285 0.077 Uiso 1 1 calc R U . . .
C2 C 0.6390(5) 0.2270(3) 0.47723(12) 0.0687(11) Uani 1 1 d . . . . .
H2A H 0.646880 0.254800 0.506941 0.082 Uiso 1 1 calc R U . . .
C38 C 0.3755(4) 0.4728(3) 0.45471(10) 0.0652(11) Uani 1 1 d . . . . .
H38A H 0.476978 0.480327 0.443351 0.098 Uiso 1 1 calc R U . . .
H38B H 0.379192 0.415885 0.475809 0.098 Uiso 1 1 calc R U . . .
H38C H 0.350694 0.534471 0.470540 0.098 Uiso 1 1 calc R U . . .
C31 C 0.5613(4) 0.6521(3) 0.23681(11) 0.0658(11) Uani 1 1 d . . . . .
H31 H 0.611667 0.605178 0.219203 0.079 Uiso 1 1 calc R U . . .
C11 C 1.0602(5) 0.3796(4) 0.24206(12) 0.0694(11) Uani 1 1 d . . . . .
H11 H 1.114170 0.341569 0.221710 0.083 Uiso 1 1 calc R U . . .
C37 C 0.0907(4) 0.4479(3) 0.43189(11) 0.0663(11) Uani 1 1 d . . . . .
H37A H 0.071170 0.509946 0.448162 0.100 Uiso 1 1 calc R U . . .
H37B H 0.088204 0.390350 0.452465 0.100 Uiso 1 1 calc R U . . .
H37C H 0.010174 0.439531 0.406004 0.100 Uiso 1 1 calc R U . . .
C3 C 0.5716(4) 0.1335(3) 0.46880(14) 0.0672(11) Uani 1 1 d . . . . .
H3A H 0.530184 0.097792 0.492458 0.081 Uiso 1 1 calc R U . . .
C30 C 0.5709(5) 0.7528(4) 0.22805(12) 0.0686(11) Uani 1 1 d . . . . .
H30 H 0.626718 0.776021 0.204290 0.082 Uiso 1 1 calc R U . . .
C17 C 0.6169(4) 0.7710(3) 0.42772(12) 0.0697(11) Uani 1 1 d . . . . .
H17A H 0.529637 0.779810 0.403775 0.105 Uiso 1 1 calc R U . . .
H17B H 0.623000 0.829248 0.448104 0.105 Uiso 1 1 calc R U . . .
H17C H 0.600572 0.709845 0.445039 0.105 Uiso 1 1 calc R U . . .
C29 C 0.4986(5) 0.8201(3) 0.25407(12) 0.0656(11) Uani 1 1 d . . . . .
H29 H 0.504636 0.889964 0.247852 0.079 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
O2 C34 1.247(4) . ?
O1 C15 1.237(3) . ?
N2 H2 0.8800 . ?
N2 C15 1.374(4) . ?
N2 C14 1.406(4) . ?
N1 H1 0.8800 . ?
N1 C15 1.348(4) . ?
N1 C16 1.465(4) . ?
N3 H3 0.8800 . ?
N3 C33 1.410(4) . ?
N3 C34 1.370(4) . ?
N4 H4 0.8800 . ?
N4 C34 1.344(4) . ?
N4 C35 1.469(4) . ?
C14 C9 1.402(4) . ?
C14 C13 1.385(4) . ?
C33 C28 1.394(4) . ?
C33 C32 1.383(4) . ?
C9 C8 1.427(5) . ?
C9 C10 1.397(4) . ?
C8 C7 1.199(4) . ?
C16 C19 1.528(4) . ?
C16 C18 1.525(4) . ?
C16 C17 1.533(4) . ?
C25 C26 1.438(5) . ?
C25 C24 1.394(4) . ?
C25 C20 1.390(4) . ?
C28 C27 1.430(5) . ?
C28 C29 1.398(5) . ?
C35 C36 1.526(4) . ?
C35 C38 1.528(4) . ?
C35 C37 1.522(4) . ?
C6 C7 1.438(5) . ?
C6 C1 1.380(4) . ?
C6 C5 1.394(5) . ?
C27 C26 1.206(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.376(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.383(5) . ?
C32 H32 0.9500 . ?
C32 C31 1.376(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.383(5) . ?
C1 H1A 0.9500 . ?
C1 C2 1.381(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C21 1.384(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.384(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(5) . ?
C21 H21 0.9500 . ?
C4 H4A 0.9500 . ?
C4 C3 1.368(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C11 1.374(5) . ?
C2 H2A 0.9500 . ?
C2 C3 1.383(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C30 1.368(5) . ?
C11 H11 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C3 H3A 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.377(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C29 H29 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
C15 N2 H2 117.0 . . ?
C15 N2 C14 126.1(3) . . ?
C14 N2 H2 117.0 . . ?
C15 N1 H1 117.4 . . ?
C15 N1 C16 125.3(3) . . ?
C16 N1 H1 117.4 . . ?
C33 N3 H3 117.6 . . ?
C34 N3 H3 117.6 . . ?
C34 N3 C33 124.9(3) . . ?
C34 N4 H4 116.9 . . ?
C34 N4 C35 126.1(3) . . ?
C35 N4 H4 116.9 . . ?
O1 C15 N2 122.3(3) . . ?
O1 C15 N1 124.2(3) . . ?
N1 C15 N2 113.5(3) . . ?
C9 C14 N2 117.6(3) . . ?
C13 C14 N2 123.0(3) . . ?
C13 C14 C9 119.4(3) . . ?
C28 C33 N3 118.9(3) . . ?
C32 C33 N3 121.5(3) . . ?
C32 C33 C28 119.6(3) . . ?
O2 C34 N3 121.6(3) . . ?
O2 C34 N4 123.9(3) . . ?
N4 C34 N3 114.5(3) . . ?
C14 C9 C8 120.6(3) . . ?
C10 C9 C14 118.8(3) . . ?
C10 C9 C8 120.5(3) . . ?
C7 C8 C9 175.2(4) . . ?
N1 C16 C19 110.8(2) . . ?
N1 C16 C18 110.3(3) . . ?
N1 C16 C17 105.4(3) . . ?
C19 C16 C17 109.8(3) . . ?
C18 C16 C19 110.7(3) . . ?
C18 C16 C17 109.7(3) . . ?
C24 C25 C26 121.2(3) . . ?
C20 C25 C26 120.3(3) . . ?
C20 C25 C24 118.5(3) . . ?
C33 C28 C27 119.7(3) . . ?
C33 C28 C29 118.3(3) . . ?
C29 C28 C27 122.0(3) . . ?
N4 C35 C36 109.8(3) . . ?
N4 C35 C38 109.7(3) . . ?
N4 C35 C37 106.2(3) . . ?
C36 C35 C38 110.7(3) . . ?
C37 C35 C36 110.6(3) . . ?
C37 C35 C38 109.8(3) . . ?
C1 C6 C7 121.0(3) . . ?
C1 C6 C5 119.0(3) . . ?
C5 C6 C7 120.0(3) . . ?
C26 C27 C28 175.8(3) . . ?
C27 C26 C25 178.4(4) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.9 . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13 119.8 . . ?
C33 C32 H32 119.6 . . ?
C31 C32 C33 120.8(4) . . ?
C31 C32 H32 119.6 . . ?
C8 C7 C6 177.0(4) . . ?
C24 C23 H23 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C6 C1 H1A 119.6 . . ?
C6 C1 C2 120.8(4) . . ?
C2 C1 H1A 119.6 . . ?
C25 C20 H20 119.4 . . ?
C21 C20 C25 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C22 H22 120.1 . . ?
C23 C22 C21 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.5(4) . . ?
C11 C10 H10 119.3 . . ?
C20 C21 C22 119.7(3) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 H4A 119.6 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C12 H12 119.4 . . ?
C11 C12 C13 121.2(3) . . ?
C11 C12 H12 119.4 . . ?
C1 C2 H2A 120.0 . . ?
C1 C2 C3 120.0(4) . . ?
C3 C2 H2A 120.0 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 C31 H31 119.7 . . ?
C30 C31 C32 120.5(4) . . ?
C30 C31 H31 119.7 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.7(4) . . ?
C12 C11 H11 120.6 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C31 C30 H30 120.4 . . ?
C31 C30 C29 119.2(4) . . ?
C29 C30 H30 120.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.6(4) . . ?
C30 C29 H29 119.2 . . ?

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
N2 C14 C9 C8 -5.4(4) . . . . ?
N2 C14 C9 C10 177.6(3) . . . . ?
N2 C14 C13 C12 -178.9(3) . . . . ?
N3 C33 C28 C27 2.8(4) . . . . ?
N3 C33 C28 C29 -177.7(3) . . . . ?
N3 C33 C32 C31 178.6(3) . . . . ?
C15 N2 C14 C9 147.7(3) . . . . ?
C15 N2 C14 C13 -32.8(4) . . . . ?
C15 N1 C16 C19 63.5(4) . . . . ?
C15 N1 C16 C18 -59.4(4) . . . . ?
C15 N1 C16 C17 -177.7(3) . . . . ?
C14 N2 C15 O1 -6.7(5) . . . . ?
C14 N2 C15 N1 175.5(2) . . . . ?
C14 C9 C10 C11 2.0(5) . . . . ?
C14 C13 C12 C11 0.7(5) . . . . ?
C33 N3 C34 O2 14.8(5) . . . . ?
C33 N3 C34 N4 -167.0(3) . . . . ?
C33 C28 C29 C30 -0.8(5) . . . . ?
C33 C32 C31 C30 -1.2(5) . . . . ?
C34 N3 C33 C28 -145.0(3) . . . . ?
C34 N3 C33 C32 37.2(4) . . . . ?
C34 N4 C35 C36 -58.6(4) . . . . ?
C34 N4 C35 C38 63.2(4) . . . . ?
C34 N4 C35 C37 -178.1(3) . . . . ?
C9 C14 C13 C12 0.5(5) . . . . ?
C9 C10 C11 C12 -0.8(5) . . . . ?
C8 C9 C10 C11 -175.0(3) . . . . ?
C16 N1 C15 O1 -4.3(5) . . . . ?
C16 N1 C15 N2 173.4(3) . . . . ?
C25 C24 C23 C22 1.2(5) . . . . ?
C25 C20 C21 C22 0.2(6) . . . . ?
C28 C33 C32 C31 0.8(5) . . . . ?
C35 N4 C34 O2 -2.7(5) . . . . ?
C35 N4 C34 N3 179.2(3) . . . . ?
C6 C1 C2 C3 -1.2(6) . . . . ?
C6 C5 C4 C3 0.5(5) . . . . ?
C27 C28 C29 C30 178.7(3) . . . . ?
C26 C25 C24 C23 179.3(3) . . . . ?
C26 C25 C20 C21 180.0(3) . . . . ?
C24 C25 C20 C21 1.0(5) . . . . ?
C24 C23 C22 C21 0.0(5) . . . . ?
C13 C14 C9 C8 175.1(3) . . . . ?
C13 C14 C9 C10 -1.8(4) . . . . ?
C13 C12 C11 C10 -0.6(6) . . . . ?
C32 C33 C28 C27 -179.3(3) . . . . ?
C32 C33 C28 C29 0.2(5) . . . . ?
C32 C31 C30 C29 0.6(6) . . . . ?
C7 C6 C1 C2 -177.8(3) . . . . ?
C7 C6 C5 C4 178.2(3) . . . . ?
C23 C22 C21 C20 -0.7(6) . . . . ?
C1 C6 C5 C4 0.3(5) . . . . ?
C1 C2 C3 C4 1.9(6) . . . . ?
C20 C25 C24 C23 -1.7(5) . . . . ?
C5 C6 C1 C2 0.0(5) . . . . ?
C5 C4 C3 C2 -1.6(6) . . . . ?
C31 C30 C29 C28 0.4(6) . . . . ?

_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_124zm1201_0m
_database_code_depnum_ccdc_archive 'CCDC 2295109'
loop_
_audit_author_name
_audit_author_address
QQQ
;SCUT
China
;
_audit_update_record             
;
2023-09-14 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_audit_creation_date             2022-12-04
_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         'C26 H28 N4'
_chemical_formula_sum            'C26 H28 N4'
_chemical_formula_weight         396.52
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.2301(4)
_cell_length_b                   10.2357(3)
_cell_length_c                   28.4109(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.8280(10)
_cell_angle_gamma                90
_cell_volume                     4406.1(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8678
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.361
_cell_measurement_theta_min      2.401
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0740 before and 0.0482 after correction. The Ratio of minimum to maximum transmission is 0.9532. 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    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            24779
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.402
_diffrn_reflns_theta_min         2.401
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3536
_reflns_number_total             4510
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 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 (Sheldrick, 2015)'
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4510
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+3.6867P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1071
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C1(H1), C3(H3), C15(H15), C2(H2), C18(H18), C16(H16), C17(H17)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C25(H25A,H25B,H25C), C22(H22A,H22B,H22C), C26(H26A,H26B,
 H26C), C21(H21A,H21B,H21C), C24(H24A,H24B,H24C)
;
_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
N2 N 0.86735(7) 0.57864(11) 0.66689(4) 0.0274(3) Uani 1 1 d . . . . .
N3 N 0.92046(7) 0.84333(11) 0.53706(4) 0.0287(3) Uani 1 1 d . . . . .
N4 N 0.92053(7) 0.69042(11) 0.60462(4) 0.0272(3) Uani 1 1 d . . . . .
N1 N 0.46378(10) 0.71234(13) 0.55026(5) 0.0373(3) Uani 1 1 d . . . . .
C8 C 0.88776(8) 0.77543(13) 0.57027(5) 0.0253(3) Uani 1 1 d . . . . .
C9 C 0.84935(8) 0.65158(13) 0.63152(5) 0.0246(3) Uani 1 1 d . . . . .
C7 C 0.79285(8) 0.79020(13) 0.57236(5) 0.0251(3) Uani 1 1 d . . . . .
C10 C 0.76672(8) 0.71684(13) 0.60773(5) 0.0253(3) Uani 1 1 d . . . . .
C11 C 0.67853(9) 0.69990(13) 0.61804(5) 0.0278(3) Uani 1 1 d . . . . .
C6 C 0.84503(9) 0.91080(13) 0.51489(5) 0.0275(3) Uani 1 1 d . . . . .
C5 C 0.76530(9) 0.88083(13) 0.53451(5) 0.0266(3) Uani 1 1 d . . . . .
C4 C 0.68650(9) 0.93891(14) 0.51747(5) 0.0314(3) Uani 1 1 d . . . . .
H4 H 0.633189 0.918154 0.530504 0.038 Uiso 1 1 calc R . . . .
C14 C 0.44583(9) 0.66486(13) 0.59367(5) 0.0299(3) Uani 1 1 d . . . . .
C12 C 0.60246(9) 0.68241(14) 0.62390(5) 0.0297(3) Uani 1 1 d . . . . .
C13 C 0.51314(9) 0.65238(14) 0.63119(5) 0.0300(3) Uani 1 1 d . . . . .
C19 C 0.80916(9) 0.52992(14) 0.70130(5) 0.0304(3) Uani 1 1 d . . . . .
C1 C 0.84560(10) 0.99915(14) 0.47825(5) 0.0316(3) Uani 1 1 d . . . . .
H1 H 0.898575 1.019393 0.464793 0.038 Uiso 1 1 calc R . . . .
C3 C 0.68736(10) 1.02905(14) 0.48054(5) 0.0362(3) Uani 1 1 d . . . . .
H3 H 0.634108 1.070745 0.468371 0.043 Uiso 1 1 calc R . . . .
C23 C 1.01514(9) 0.65691(14) 0.61918(5) 0.0310(3) Uani 1 1 d . . . . .
C15 C 0.35957(9) 0.63149(15) 0.60188(6) 0.0374(4) Uani 1 1 d . . . . .
H15 H 0.312979 0.641840 0.577278 0.045 Uiso 1 1 calc R . . . .
C20 C 0.74020(10) 0.43509(15) 0.67846(6) 0.0395(4) Uani 1 1 d . . . . .
H20A H 0.701938 0.480682 0.653937 0.059 Uiso 1 1 calc GR . . . .
H20B H 0.704523 0.401347 0.702596 0.059 Uiso 1 1 calc GR . . . .
H20C H 0.769851 0.362325 0.664183 0.059 Uiso 1 1 calc GR . . . .
C25 C 1.02731(10) 0.50911(15) 0.62191(6) 0.0387(4) Uani 1 1 d . . . . .
H25A H 0.995898 0.474221 0.647606 0.058 Uiso 1 1 calc GR . . . .
H25B H 1.090284 0.488571 0.627996 0.058 Uiso 1 1 calc GR . . . .
H25C H 1.003549 0.469552 0.591868 0.058 Uiso 1 1 calc GR . . . .
C2 C 0.76543(10) 1.05796(14) 0.46157(5) 0.0358(3) Uani 1 1 d . . . . .
H2 H 0.764500 1.119527 0.436504 0.043 Uiso 1 1 calc R . . . .
C18 C 0.49270(10) 0.60520(17) 0.67505(6) 0.0423(4) Uani 1 1 d . . . . .
H18 H 0.538148 0.597154 0.700381 0.051 Uiso 1 1 calc R . . . .
C22 C 0.87044(11) 0.45415(17) 0.73796(6) 0.0434(4) Uani 1 1 d . . . . .
H22A H 0.898585 0.382425 0.722264 0.065 Uiso 1 1 calc GR . . . .
H22B H 0.835927 0.418578 0.762289 0.065 Uiso 1 1 calc GR . . . .
H22C H 0.915900 0.513112 0.752716 0.065 Uiso 1 1 calc GR . . . .
C26 C 1.04360(11) 0.72145(17) 0.66673(6) 0.0463(4) Uani 1 1 d . . . . .
H26A H 1.035344 0.816186 0.663905 0.070 Uiso 1 1 calc GR . . . .
H26B H 1.105978 0.702260 0.676073 0.070 Uiso 1 1 calc GR . . . .
H26C H 1.007750 0.687356 0.690723 0.070 Uiso 1 1 calc GR . . . .
C21 C 0.76852(10) 0.64442(17) 0.72619(5) 0.0405(4) Uani 1 1 d . . . . .
H21A H 0.815254 0.705100 0.738261 0.061 Uiso 1 1 calc GR . . . .
H21B H 0.738169 0.611379 0.752580 0.061 Uiso 1 1 calc GR . . . .
H21C H 0.726132 0.690039 0.703670 0.061 Uiso 1 1 calc GR . . . .
C16 C 0.34147(10) 0.58399(17) 0.64503(6) 0.0461(4) Uani 1 1 d . . . . .
H16 H 0.282688 0.560114 0.649659 0.055 Uiso 1 1 calc R . . . .
C17 C 0.40765(11) 0.57033(19) 0.68196(6) 0.0506(5) Uani 1 1 d . . . . .
H17 H 0.394476 0.537292 0.711690 0.061 Uiso 1 1 calc R . . . .
C24 C 1.07199(10) 0.7093(2) 0.58225(7) 0.0590(6) Uani 1 1 d . . . . .
H24A H 1.050909 0.673688 0.551126 0.089 Uiso 1 1 calc GR . . . .
H24B H 1.133490 0.683074 0.590577 0.089 Uiso 1 1 calc GR . . . .
H24C H 1.068122 0.804857 0.581309 0.089 Uiso 1 1 calc GR . . . .
H1A H 0.5225(14) 0.7055(19) 0.5446(7) 0.058(6) Uiso 1 1 d . . . . .
H1B H 0.4234(14) 0.691(2) 0.5254(7) 0.064(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C9 1.2594(17) . ?
N2 C19 1.4718(17) . ?
N3 C8 1.3100(17) . ?
N3 C6 1.4306(17) . ?
N4 C8 1.3638(17) . ?
N4 C9 1.4442(16) . ?
N4 C23 1.4981(17) . ?
N1 C14 1.3786(19) . ?
N1 H1A 0.93(2) . ?
N1 H1B 0.91(2) . ?
C8 C7 1.4607(18) . ?
C9 C10 1.5212(18) . ?
C7 C10 1.3465(18) . ?
C7 C5 1.4496(18) . ?
C10 C11 1.4142(18) . ?
C11 C12 1.2004(19) . ?
C6 C5 1.4201(19) . ?
C6 C1 1.3796(19) . ?
C5 C4 1.3821(19) . ?
C4 H4 0.9500 . ?
C4 C3 1.398(2) . ?
C14 C13 1.408(2) . ?
C14 C15 1.3996(19) . ?
C12 C13 1.4301(19) . ?
C13 C18 1.401(2) . ?
C19 C20 1.526(2) . ?
C19 C22 1.536(2) . ?
C19 C21 1.532(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.400(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.386(2) . ?
C23 C25 1.525(2) . ?
C23 C26 1.527(2) . ?
C23 C24 1.524(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C2 H2 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.377(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C17 1.386(2) . ?
C17 H17 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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 N2 C19 129.33(12) . . ?
C8 N3 C6 103.08(11) . . ?
C8 N4 C9 108.34(10) . . ?
C8 N4 C23 127.99(11) . . ?
C9 N4 C23 122.93(11) . . ?
C14 N1 H1A 114.2(12) . . ?
C14 N1 H1B 115.2(13) . . ?
H1A N1 H1B 115.7(17) . . ?
N3 C8 N4 135.69(12) . . ?
N3 C8 C7 115.12(11) . . ?
N4 C8 C7 109.18(11) . . ?
N2 C9 N4 118.10(11) . . ?
N2 C9 C10 135.90(12) . . ?
N4 C9 C10 105.99(10) . . ?
C10 C7 C8 109.96(11) . . ?
C10 C7 C5 145.62(13) . . ?
C5 C7 C8 104.42(11) . . ?
C7 C10 C9 106.42(11) . . ?
C7 C10 C11 125.58(12) . . ?
C11 C10 C9 127.91(12) . . ?
C12 C11 C10 175.79(15) . . ?
C5 C6 N3 113.78(11) . . ?
C1 C6 N3 125.62(13) . . ?
C1 C6 C5 120.60(13) . . ?
C6 C5 C7 103.59(11) . . ?
C4 C5 C7 135.29(13) . . ?
C4 C5 C6 121.08(13) . . ?
C5 C4 H4 120.9 . . ?
C5 C4 C3 118.21(14) . . ?
C3 C4 H4 120.9 . . ?
N1 C14 C13 120.94(13) . . ?
N1 C14 C15 120.66(14) . . ?
C15 C14 C13 118.38(14) . . ?
C11 C12 C13 176.14(15) . . ?
C14 C13 C12 120.07(13) . . ?
C18 C13 C14 119.64(13) . . ?
C18 C13 C12 120.24(13) . . ?
N2 C19 C20 111.60(11) . . ?
N2 C19 C22 104.84(11) . . ?
N2 C19 C21 110.27(12) . . ?
C20 C19 C22 108.16(12) . . ?
C20 C19 C21 112.97(12) . . ?
C21 C19 C22 108.62(12) . . ?
C6 C1 H1 121.1 . . ?
C6 C1 C2 117.71(14) . . ?
C2 C1 H1 121.1 . . ?
C4 C3 H3 119.8 . . ?
C2 C3 C4 120.42(13) . . ?
C2 C3 H3 119.8 . . ?
N4 C23 C25 110.46(12) . . ?
N4 C23 C26 108.90(12) . . ?
N4 C23 C24 109.10(11) . . ?
C25 C23 C26 111.24(13) . . ?
C24 C23 C25 108.03(13) . . ?
C24 C23 C26 109.07(14) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.82(14) . . ?
C16 C15 H15 119.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 121.98(14) . . ?
C3 C2 H2 119.0 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.90(15) . . ?
C17 C18 H18 119.6 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.01(14) . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 119.23(16) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
