# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s
_database_code_depnum_ccdc_archive 'CCDC 2239432'
loop_
_audit_author_name
_audit_author_address
KLH
;snnu
China
;
_audit_update_record             
;
2023-02-02 deposited with the CCDC.	2023-05-02 downloaded from the CCDC.
;
_audit_creation_date             2021-01-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H30 N4 O'
_chemical_formula_sum            'C26 H30 N4 O'
_chemical_formula_weight         414.54
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   10.5205(10)
_cell_length_b                   21.234(2)
_cell_length_c                   10.0310(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.914(4)
_cell_angle_gamma                90
_cell_volume                     2240.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    153.0
_cell_measurement_theta_max      68.242
_cell_measurement_theta_min      4.203
_shelx_estimated_absorpt_T_max   0.841
_shelx_estimated_absorpt_T_min   0.754
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1214 before and 0.0714 after correction.
The Ratio of minimum to maximum transmission is 0.8340.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31390
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.263
_diffrn_reflns_theta_min         4.164
_diffrn_ambient_temperature      153.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_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                3102
_reflns_number_total             4098
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4098
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.065
_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)+(0.0617P)²+0.3138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1259
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C24(H24A,H24B), C9(H9A,H9B), C19(H19A,H19B), C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C14(H14), C16(H16), C18(H18), C26(H26), C13(H13), C2(H2A), C17(H17),
 C5(H5), C11(H11)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C3(H3A,H3B,H3C)
;
_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
N1 N 0.34253(13) 0.43627(6) 0.53069(12) 0.0287(3) Uani 1 1 d . . . . .
O1 O 0.06855(14) 0.22977(7) 0.50426(12) 0.0526(4) Uani 1 1 d . . . . .
N4 N 0.40081(13) 0.48086(7) 0.32964(13) 0.0329(3) Uani 1 1 d . . . . .
N2 N 0.10120(13) 0.27133(7) 0.30037(13) 0.0347(4) Uani 1 1 d . . . . .
H2 H 0.089859 0.266655 0.213829 0.042 Uiso 1 1 calc R U . . .
N3 N 0.26051(14) 0.53470(7) 0.47500(13) 0.0361(4) Uani 1 1 d . . . . .
C1 C 0.39777(15) 0.35194(7) 0.35953(15) 0.0290(4) Uani 1 1 d . . . . .
C4 C 0.33419(15) 0.48655(8) 0.44020(15) 0.0287(4) Uani 1 1 d . . . . .
C6 C 0.32009(15) 0.43893(8) 0.66777(15) 0.0297(4) Uani 1 1 d . . . . .
C8 C 0.38179(15) 0.37421(8) 0.49881(15) 0.0293(4) Uani 1 1 d . . . . .
C10 C 0.53356(15) 0.34904(8) 0.31078(15) 0.0299(4) Uani 1 1 d . . . . .
H10 H 0.576337 0.389092 0.338648 0.036 Uiso 1 1 calc R U . . .
C12 C 0.34924(15) 0.37928(8) 0.72141(15) 0.0315(4) Uani 1 1 d . . . . .
C14 C 0.29515(15) 0.33221(7) 0.29173(16) 0.0307(4) Uani 1 1 d . . . . .
H14 H 0.305202 0.319812 0.201516 0.037 Uiso 1 1 calc R U . . .
C16 C 0.38611(16) 0.33996(8) 0.61268(15) 0.0329(4) Uani 1 1 d . . . . .
H16 H 0.409737 0.296876 0.619335 0.039 Uiso 1 1 calc R U . . .
C18 C 0.28074(16) 0.48831(8) 0.74912(16) 0.0348(4) Uani 1 1 d . . . . .
H18 H 0.258717 0.528220 0.712718 0.042 Uiso 1 1 calc R U . . .
C20 C 0.54573(16) 0.34363(8) 0.16004(16) 0.0344(4) Uani 1 1 d . . . . .
H20A H 0.506783 0.381143 0.117335 0.041 Uiso 1 1 calc R U . . .
H20B H 0.498305 0.306074 0.128485 0.041 Uiso 1 1 calc R U . . .
C22 C 0.16392(16) 0.32844(8) 0.35015(16) 0.0338(4) Uani 1 1 d . . . . .
H22 H 0.175508 0.323169 0.448659 0.041 Uiso 1 1 calc R U . . .
C24 C 0.68393(17) 0.33829(8) 0.11740(16) 0.0362(4) Uani 1 1 d . . . . .
H24A H 0.686469 0.331581 0.019810 0.043 Uiso 1 1 calc R U . . .
H24B H 0.728494 0.378303 0.137735 0.043 Uiso 1 1 calc R U . . .
C26 C 0.39034(17) 0.52854(8) 0.24313(17) 0.0366(4) Uani 1 1 d . . . . .
H26 H 0.435546 0.526337 0.162034 0.044 Uiso 1 1 calc R U . . .
C13 C 0.34277(16) 0.36924(9) 0.85891(16) 0.0365(4) Uani 1 1 d . . . . .
H13 H 0.363081 0.329297 0.896200 0.044 Uiso 1 1 calc R U . . .
C7 C 0.06065(16) 0.22615(8) 0.38182(17) 0.0369(4) Uani 1 1 d . . . . .
C15 C 0.08066(16) 0.38609(9) 0.32867(18) 0.0393(4) Uani 1 1 d . . . . .
C2 C 0.30636(17) 0.41846(9) 0.93918(16) 0.0392(4) Uani 1 1 d . . . . .
H2A H 0.302569 0.412430 1.032875 0.047 Uiso 1 1 calc R U . . .
C17 C 0.27497(18) 0.47700(9) 0.88497(17) 0.0401(4) Uani 1 1 d . . . . .
H17 H 0.249000 0.509932 0.942562 0.048 Uiso 1 1 calc R U . . .
C9 C 0.60534(16) 0.29470(9) 0.37975(16) 0.0377(4) Uani 1 1 d . . . . .
H9A H 0.601851 0.300322 0.477602 0.045 Uiso 1 1 calc R U . . .
H9B H 0.562997 0.254372 0.357121 0.045 Uiso 1 1 calc R U . . .
C19 C 0.75318(17) 0.28432(9) 0.18766(16) 0.0375(4) Uani 1 1 d . . . . .
H19A H 0.714910 0.243677 0.160013 0.045 Uiso 1 1 calc R U . . .
H19B H 0.843633 0.284133 0.161916 0.045 Uiso 1 1 calc R U . . .
C5 C 0.31658(18) 0.58066(9) 0.26717(17) 0.0401(4) Uani 1 1 d . . . . .
H5 H 0.309278 0.614124 0.204660 0.048 Uiso 1 1 calc R U . . .
C21 C 0.74387(17) 0.29179(9) 0.33767(16) 0.0404(4) Uani 1 1 d . . . . .
H21A H 0.788047 0.330866 0.365860 0.049 Uiso 1 1 calc R U . . .
H21B H 0.786478 0.255816 0.382474 0.049 Uiso 1 1 calc R U . . .
C11 C 0.25400(18) 0.58179(9) 0.38634(17) 0.0411(4) Uani 1 1 d . . . . .
H11 H 0.203831 0.617608 0.406760 0.049 Uiso 1 1 calc R U . . .
C23 C 0.00544(19) 0.16882(9) 0.31468(19) 0.0454(5) Uani 1 1 d . . . . .
H23A H 0.066326 0.133990 0.321278 0.068 Uiso 1 1 calc R U . . .
H23B H -0.012368 0.178210 0.220564 0.068 Uiso 1 1 calc R U . . .
H23C H -0.073637 0.156894 0.358421 0.068 Uiso 1 1 calc R U . . .
C3 C 0.0496(2) 0.40584(11) 0.1890(2) 0.0569(6) Uani 1 1 d . . . . .
H3A H 0.126623 0.421486 0.146483 0.085 Uiso 1 1 calc R U . . .
H3B H -0.014530 0.439314 0.190140 0.085 Uiso 1 1 calc R U . . .
H3C H 0.016251 0.369690 0.138801 0.085 Uiso 1 1 calc R U . . .
C25 C 0.0376(2) 0.41698(12) 0.4331(2) 0.0566(6) Uani 1 1 d . . . . .
H25A H -0.019(2) 0.4548(11) 0.419(2) 0.066(7) Uiso 1 1 d . . . . .
H25B H 0.063(2) 0.4037(11) 0.530(2) 0.068(7) 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
N1 C4 1.403(2) . ?
N1 C6 1.4000(19) . ?
N1 C8 1.419(2) . ?
O1 C7 1.232(2) . ?
N4 C4 1.327(2) . ?
N4 C26 1.337(2) . ?
N2 H2 0.8800 . ?
N2 C22 1.464(2) . ?
N2 C7 1.335(2) . ?
N3 C4 1.333(2) . ?
N3 C11 1.339(2) . ?
C1 C8 1.487(2) . ?
C1 C10 1.519(2) . ?
C1 C14 1.334(2) . ?
C6 C12 1.408(2) . ?
C6 C18 1.395(2) . ?
C8 C16 1.354(2) . ?
C10 H10 1.0000 . ?
C10 C20 1.524(2) . ?
C10 C9 1.537(2) . ?
C12 C16 1.432(2) . ?
C12 C13 1.398(2) . ?
C14 H14 0.9500 . ?
C14 C22 1.511(2) . ?
C16 H16 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.386(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C24 1.526(2) . ?
C22 H22 1.0000 . ?
C22 C15 1.519(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C19 1.525(2) . ?
C26 H26 0.9500 . ?
C26 C5 1.375(3) . ?
C13 H13 0.9500 . ?
C13 C2 1.377(3) . ?
C7 C23 1.504(2) . ?
C15 C3 1.493(3) . ?
C15 C25 1.323(3) . ?
C2 H2A 0.9500 . ?
C2 C17 1.394(3) . ?
C17 H17 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C21 1.525(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C21 1.518(2) . ?
C5 H5 0.9500 . ?
C5 C11 1.374(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C11 H11 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C25 H25A 1.01(2) . ?
C25 H25B 1.04(2) . ?

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
C4 N1 C8 125.19(13) . . ?
C6 N1 C4 126.49(14) . . ?
C6 N1 C8 108.25(13) . . ?
C4 N4 C26 115.75(15) . . ?
C22 N2 H2 118.9 . . ?
C7 N2 H2 118.9 . . ?
C7 N2 C22 122.22(13) . . ?
C4 N3 C11 114.99(15) . . ?
C8 C1 C10 115.88(12) . . ?
C14 C1 C8 118.43(15) . . ?
C14 C1 C10 125.50(15) . . ?
N4 C4 N1 116.29(14) . . ?
N4 C4 N3 127.29(15) . . ?
N3 C4 N1 116.41(14) . . ?
N1 C6 C12 107.45(14) . . ?
C18 C6 N1 131.37(15) . . ?
C18 C6 C12 121.15(14) . . ?
N1 C8 C1 123.01(13) . . ?
C16 C8 N1 108.34(14) . . ?
C16 C8 C1 128.23(15) . . ?
C1 C10 H10 107.3 . . ?
C1 C10 C20 114.64(12) . . ?
C1 C10 C9 110.08(13) . . ?
C20 C10 H10 107.3 . . ?
C20 C10 C9 109.98(14) . . ?
C9 C10 H10 107.3 . . ?
C6 C12 C16 107.06(14) . . ?
C13 C12 C6 120.01(16) . . ?
C13 C12 C16 132.88(16) . . ?
C1 C14 H14 118.1 . . ?
C1 C14 C22 123.78(15) . . ?
C22 C14 H14 118.1 . . ?
C8 C16 C12 108.87(15) . . ?
C8 C16 H16 125.6 . . ?
C12 C16 H16 125.6 . . ?
C6 C18 H18 121.2 . . ?
C17 C18 C6 117.57(16) . . ?
C17 C18 H18 121.2 . . ?
C10 C20 H20A 109.1 . . ?
C10 C20 H20B 109.1 . . ?
C10 C20 C24 112.28(13) . . ?
H20A C20 H20B 107.9 . . ?
C24 C20 H20A 109.1 . . ?
C24 C20 H20B 109.1 . . ?
N2 C22 C14 108.74(13) . . ?
N2 C22 H22 106.9 . . ?
N2 C22 C15 111.31(13) . . ?
C14 C22 H22 106.9 . . ?
C14 C22 C15 115.53(14) . . ?
C15 C22 H22 106.9 . . ?
C20 C24 H24A 109.2 . . ?
C20 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C19 C24 C20 112.12(14) . . ?
C19 C24 H24A 109.2 . . ?
C19 C24 H24B 109.2 . . ?
N4 C26 H26 118.8 . . ?
N4 C26 C5 122.45(17) . . ?
C5 C26 H26 118.8 . . ?
C12 C13 H13 120.7 . . ?
C2 C13 C12 118.65(16) . . ?
C2 C13 H13 120.7 . . ?
O1 C7 N2 123.25(16) . . ?
O1 C7 C23 121.09(17) . . ?
N2 C7 C23 115.65(15) . . ?
C3 C15 C22 118.47(16) . . ?
C25 C15 C22 119.44(19) . . ?
C25 C15 C3 122.1(2) . . ?
C13 C2 H2A 119.5 . . ?
C13 C2 C17 120.98(16) . . ?
C17 C2 H2A 119.5 . . ?
C18 C17 C2 121.61(17) . . ?
C18 C17 H17 119.2 . . ?
C2 C17 H17 119.2 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C21 C9 C10 111.75(15) . . ?
C21 C9 H9A 109.3 . . ?
C21 C9 H9B 109.3 . . ?
C24 C19 H19A 109.7 . . ?
C24 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C21 C19 C24 109.98(14) . . ?
C21 C19 H19A 109.7 . . ?
C21 C19 H19B 109.7 . . ?
C26 C5 H5 121.8 . . ?
C11 C5 C26 116.50(16) . . ?
C11 C5 H5 121.8 . . ?
C9 C21 H21A 109.5 . . ?
C9 C21 H21B 109.5 . . ?
C19 C21 C9 110.84(13) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
N3 C11 C5 123.00(17) . . ?
N3 C11 H11 118.5 . . ?
C5 C11 H11 118.5 . . ?
C7 C23 H23A 109.5 . . ?
C7 C23 H23B 109.5 . . ?
C7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C3 H3A 109.5 . . ?
C15 C3 H3B 109.5 . . ?
C15 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C15 C25 H25A 119.4(13) . . ?
C15 C25 H25B 121.1(13) . . ?
H25A C25 H25B 119.4(18) . . ?

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 C6 C12 C16 -1.74(17) . . . . ?
N1 C6 C12 C13 176.20(14) . . . . ?
N1 C6 C18 C17 -175.85(16) . . . . ?
N1 C8 C16 C12 0.13(18) . . . . ?
N4 C26 C5 C11 0.5(3) . . . . ?
N2 C22 C15 C3 -64.6(2) . . . . ?
N2 C22 C15 C25 115.08(19) . . . . ?
C1 C8 C16 C12 -172.49(15) . . . . ?
C1 C10 C20 C24 -177.74(14) . . . . ?
C1 C10 C9 C21 -177.70(13) . . . . ?
C1 C14 C22 N2 -141.01(15) . . . . ?
C1 C14 C22 C15 93.03(19) . . . . ?
C4 N1 C6 C12 -175.27(14) . . . . ?
C4 N1 C6 C18 2.6(3) . . . . ?
C4 N1 C8 C1 -11.0(2) . . . . ?
C4 N1 C8 C16 175.93(14) . . . . ?
C4 N4 C26 C5 0.7(2) . . . . ?
C4 N3 C11 C5 1.0(3) . . . . ?
C6 N1 C4 N4 156.46(14) . . . . ?
C6 N1 C4 N3 -23.4(2) . . . . ?
C6 N1 C8 C1 171.86(14) . . . . ?
C6 N1 C8 C16 -1.23(18) . . . . ?
C6 C12 C16 C8 1.00(19) . . . . ?
C6 C12 C13 C2 0.6(2) . . . . ?
C6 C18 C17 C2 -0.4(3) . . . . ?
C8 N1 C4 N4 -20.2(2) . . . . ?
C8 N1 C4 N3 159.95(15) . . . . ?
C8 N1 C6 C12 1.83(17) . . . . ?
C8 N1 C6 C18 179.75(17) . . . . ?
C8 C1 C10 C20 -164.17(14) . . . . ?
C8 C1 C10 C9 71.22(18) . . . . ?
C8 C1 C14 C22 -2.8(2) . . . . ?
C10 C1 C8 N1 101.56(17) . . . . ?
C10 C1 C8 C16 -86.8(2) . . . . ?
C10 C1 C14 C22 172.10(15) . . . . ?
C10 C20 C24 C19 54.50(19) . . . . ?
C10 C9 C21 C19 -58.0(2) . . . . ?
C12 C6 C18 C17 1.8(2) . . . . ?
C12 C13 C2 C17 0.8(3) . . . . ?
C14 C1 C8 N1 -83.1(2) . . . . ?
C14 C1 C8 C16 88.6(2) . . . . ?
C14 C1 C10 C20 20.8(2) . . . . ?
C14 C1 C10 C9 -103.76(18) . . . . ?
C14 C22 C15 C3 60.0(2) . . . . ?
C14 C22 C15 C25 -120.29(19) . . . . ?
C16 C12 C13 C2 177.95(18) . . . . ?
C18 C6 C12 C16 -179.91(15) . . . . ?
C18 C6 C12 C13 -2.0(2) . . . . ?
C20 C10 C9 C21 55.05(18) . . . . ?
C20 C24 C19 C21 -55.66(19) . . . . ?
C22 N2 C7 O1 2.6(3) . . . . ?
C22 N2 C7 C23 -176.42(15) . . . . ?
C24 C19 C21 C9 57.2(2) . . . . ?
C26 N4 C4 N1 178.86(13) . . . . ?
C26 N4 C4 N3 -1.3(2) . . . . ?
C26 C5 C11 N3 -1.4(3) . . . . ?
C13 C12 C16 C8 -176.55(17) . . . . ?
C13 C2 C17 C18 -0.9(3) . . . . ?
C7 N2 C22 C14 120.56(17) . . . . ?
C7 N2 C22 C15 -111.07(18) . . . . ?
C9 C10 C20 C24 -53.08(19) . . . . ?
C11 N3 C4 N1 -179.68(14) . . . . ?
C11 N3 C4 N4 0.5(2) . . . . ?

_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_s_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2239434'
loop_
_audit_author_name
_audit_author_address
MRX
;snnu
China
;
_audit_update_record             
;
2023-02-02 deposited with the CCDC.	2023-05-02 downloaded from the CCDC.
;
_audit_creation_date             2021-01-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H28 N4 O'
_chemical_formula_sum            'C28 H28 N4 O'
_chemical_formula_weight         436.54
_chemical_absolute_configuration ad
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.9949(13)
_cell_length_b                   8.8643(11)
_cell_length_c                   14.6922(19)
_cell_angle_alpha                90
_cell_angle_beta                 107.946(4)
_cell_angle_gamma                90
_cell_volume                     1238.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    211.0
_cell_measurement_theta_max      68.248
_cell_measurement_theta_min      3.162
_shelx_estimated_absorpt_T_max   0.848
_shelx_estimated_absorpt_T_min   0.764
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1218 before and 0.0740 after correction.
The Ratio of minimum to maximum transmission is 0.8450.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0935
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15593
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.739
_diffrn_reflns_theta_min         3.162
_diffrn_ambient_temperature      211.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_full    0.910
_reflns_Friedel_fraction_max     0.893
_reflns_number_gt                3412
_reflns_number_total             4310
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Flack x determined using 1321 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.29(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4310
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.142
_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)+(0.0668P)²+0.1059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1299
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4A)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 N4(H4), C8(H8), C12(H12), C14(H14), C16(H16), C20(H20), C26(H26), C15(H15),
 C17(H17), C9(H9), C19(H19), C5(H5), C11(H11), C23(H23), C13(H13)
2.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C27(H27A,H27B,H27C)
;
_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
O1 O 0.4263(2) 0.2637(2) 0.43730(15) 0.0438(6) Uani 1 1 d . . . . .
N1 N 0.8846(3) 0.6179(3) 0.21487(17) 0.0362(6) Uani 1 1 d . . . . .
N4 N 0.5581(3) 0.4746(3) 0.48063(18) 0.0370(6) Uani 1 1 d . . . . .
H4 H 0.561322 0.566450 0.502085 0.044 Uiso 1 1 calc R U . . .
N2 N 0.9899(3) 0.4061(3) 0.3006(2) 0.0455(7) Uani 1 1 d . . . . .
C1 C 0.7800(3) 0.6329(3) 0.2601(2) 0.0336(7) Uani 1 1 d . . . . .
N3 N 1.0327(3) 0.4727(4) 0.1554(2) 0.0540(8) Uani 1 1 d . . . . .
C4 C 0.6799(3) 0.4154(3) 0.4572(2) 0.0340(7) Uani 1 1 d . . . . .
H4A H 0.649484 0.324121 0.417351 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6752(3) 0.3678(3) 0.2513(2) 0.0372(7) Uani 1 1 d . . . . .
H6A H 0.704985 0.278236 0.291558 0.045 Uiso 1 1 calc R U . . .
H6B H 0.714312 0.360703 0.197951 0.045 Uiso 1 1 calc R U . . .
C8 C 0.7300(3) 0.5293(3) 0.3987(2) 0.0366(7) Uani 1 1 d . . . . .
H8 H 0.761973 0.622696 0.427566 0.044 Uiso 1 1 calc R U . . .
C10 C 0.7328(3) 0.5085(3) 0.3099(2) 0.0354(7) Uani 1 1 d . . . . .
C12 C 0.4219(4) 0.2195(4) 0.0595(2) 0.0462(8) Uani 1 1 d . . . . .
H12 H 0.432373 0.305150 0.024543 0.055 Uiso 1 1 calc R U . . .
C14 C 0.4375(3) 0.0989(4) 0.2078(2) 0.0447(8) Uani 1 1 d . . . . .
H14 H 0.459756 0.102183 0.274768 0.054 Uiso 1 1 calc R U . . .
C16 C 0.7221(3) 0.7732(3) 0.2406(2) 0.0392(7) Uani 1 1 d . . . . .
H16 H 0.649054 0.811802 0.261630 0.047 Uiso 1 1 calc R U . . .
C18 C 0.4555(3) 0.2283(3) 0.1587(2) 0.0386(7) Uani 1 1 d . . . . .
C20 C 1.0714(4) 0.2834(4) 0.3062(3) 0.0502(9) Uani 1 1 d . . . . .
H20 H 1.083879 0.217058 0.358098 0.060 Uiso 1 1 calc R U . . .
C22 C 0.8922(3) 0.7539(3) 0.1671(2) 0.0388(7) Uani 1 1 d . . . . .
C24 C 0.4420(3) 0.3933(3) 0.4704(2) 0.0388(7) Uani 1 1 d . . . . .
C26 C 0.3732(4) 0.0862(4) 0.0118(3) 0.0557(10) Uani 1 1 d . . . . .
H26 H 0.352316 0.081650 -0.055039 0.067 Uiso 1 1 calc R U . . .
C28 C 0.7989(3) 0.3701(3) 0.5457(2) 0.0433(8) Uani 1 1 d . . . . .
C7 C 0.5139(3) 0.3712(3) 0.2120(2) 0.0420(8) Uani 1 1 d . . . . .
H7A H 0.475084 0.384532 0.265112 0.050 Uiso 1 1 calc R U . . .
H7B H 0.484461 0.457633 0.168817 0.050 Uiso 1 1 calc R U . . .
C15 C 0.3876(4) -0.0338(4) 0.1602(3) 0.0520(9) Uani 1 1 d . . . . .
H15 H 0.375724 -0.119538 0.194563 0.062 Uiso 1 1 calc R U . . .
C2 C 0.9744(3) 0.4917(3) 0.2245(2) 0.0374(7) Uani 1 1 d . . . . .
C17 C 0.9789(4) 0.7980(4) 0.1140(2) 0.0460(8) Uani 1 1 d . . . . .
H17 H 1.046595 0.732007 0.103944 0.055 Uiso 1 1 calc R U . . .
C9 C 0.7739(4) 0.9969(4) 0.1417(3) 0.0489(9) Uani 1 1 d . . . . .
H9 H 0.705245 1.062960 0.150439 0.059 Uiso 1 1 calc R U . . .
C19 C 0.8590(4) 1.0398(4) 0.0887(3) 0.0520(9) Uani 1 1 d . . . . .
H19 H 0.847838 1.135823 0.060301 0.062 Uiso 1 1 calc R U . . .
C5 C 0.3550(4) -0.0403(4) 0.0615(3) 0.0557(10) Uani 1 1 d . . . . .
H5 H 0.320783 -0.130167 0.028671 0.067 Uiso 1 1 calc R U . . .
C21 C 0.7916(3) 0.8518(3) 0.1828(2) 0.0389(7) Uani 1 1 d . . . . .
C11 C 0.9623(4) 0.9422(4) 0.0765(3) 0.0531(9) Uani 1 1 d . . . . .
H11 H 1.021699 0.975614 0.041948 0.064 Uiso 1 1 calc R U . . .
C23 C 1.1364(4) 0.2521(4) 0.2396(3) 0.0569(10) Uani 1 1 d . . . . .
H23 H 1.193129 0.166043 0.244400 0.068 Uiso 1 1 calc R U . . .
C3 C 0.3294(4) 0.4707(4) 0.5005(3) 0.0504(9) Uani 1 1 d . . . . .
H3A H 0.247868 0.487052 0.445007 0.076 Uiso 1 1 calc R U . . .
H3B H 0.364216 0.567043 0.529598 0.076 Uiso 1 1 calc R U . . .
H3C H 0.303143 0.408247 0.546500 0.076 Uiso 1 1 calc R U . . .
C25 C 0.7923(5) 0.3871(5) 0.6332(3) 0.0619(11) Uani 1 1 d . . . . .
C13 C 1.1158(4) 0.3508(5) 0.1655(3) 0.0613(11) Uani 1 1 d . . . . .
H13 H 1.161591 0.332788 0.119493 0.074 Uiso 1 1 calc R U . . .
C27 C 0.9256(4) 0.3051(5) 0.5255(3) 0.0591(10) Uani 1 1 d . . . . .
H27A H 0.899869 0.211600 0.490079 0.089 Uiso 1 1 calc R U . . .
H27B H 0.998498 0.285345 0.585381 0.089 Uiso 1 1 calc R U . . .
H27C H 0.960307 0.376297 0.487926 0.089 Uiso 1 1 calc R U . . .
H25A H 0.874(4) 0.354(5) 0.694(3) 0.063(11) Uiso 1 1 d . . . . .
H25B H 0.711(5) 0.428(5) 0.642(3) 0.066(13) 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
O1 C24 1.238(4) . ?
N1 C1 1.407(4) . ?
N1 C22 1.409(4) . ?
N1 C2 1.414(4) . ?
N4 H4 0.8700 . ?
N4 C4 1.461(4) . ?
N4 C24 1.334(4) . ?
N2 C20 1.346(4) . ?
N2 C2 1.320(4) . ?
C1 C10 1.480(4) . ?
C1 C16 1.364(4) . ?
N3 C2 1.328(4) . ?
N3 C13 1.343(5) . ?
C4 H4A 0.9900 . ?
C4 C8 1.508(4) . ?
C4 C28 1.521(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 C10 1.524(4) . ?
C6 C7 1.537(4) . ?
C8 H8 0.9400 . ?
C8 C10 1.326(4) . ?
C12 H12 0.9400 . ?
C12 C18 1.394(4) . ?
C12 C26 1.384(5) . ?
C14 H14 0.9400 . ?
C14 C18 1.396(5) . ?
C14 C15 1.381(5) . ?
C16 H16 0.9400 . ?
C16 C21 1.433(4) . ?
C18 C7 1.509(4) . ?
C20 H20 0.9400 . ?
C20 C23 1.361(5) . ?
C22 C17 1.389(5) . ?
C22 C21 1.400(4) . ?
C24 C3 1.497(5) . ?
C26 H26 0.9400 . ?
C26 C5 1.380(6) . ?
C28 C25 1.317(5) . ?
C28 C27 1.502(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C15 H15 0.9400 . ?
C15 C5 1.385(5) . ?
C17 H17 0.9400 . ?
C17 C11 1.382(5) . ?
C9 H9 0.9400 . ?
C9 C19 1.372(5) . ?
C9 C21 1.409(4) . ?
C19 H19 0.9400 . ?
C19 C11 1.400(6) . ?
C5 H5 0.9400 . ?
C11 H11 0.9400 . ?
C23 H23 0.9400 . ?
C23 C13 1.361(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C25 H25A 1.05(4) . ?
C25 H25B 0.94(5) . ?
C13 H13 0.9400 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?

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
C1 N1 C22 108.4(2) . . ?
C1 N1 C2 124.7(3) . . ?
C22 N1 C2 126.7(3) . . ?
C4 N4 H4 118.7 . . ?
C24 N4 H4 118.7 . . ?
C24 N4 C4 122.6(2) . . ?
C2 N2 C20 115.3(3) . . ?
N1 C1 C10 124.1(2) . . ?
C16 C1 N1 108.5(3) . . ?
C16 C1 C10 127.1(3) . . ?
C2 N3 C13 114.8(3) . . ?
N4 C4 H4A 107.8 . . ?
N4 C4 C8 110.0(2) . . ?
N4 C4 C28 112.5(3) . . ?
C8 C4 H4A 107.8 . . ?
C8 C4 C28 110.7(2) . . ?
C28 C4 H4A 107.8 . . ?
H6A C6 H6B 108.0 . . ?
C10 C6 H6A 109.3 . . ?
C10 C6 H6B 109.3 . . ?
C10 C6 C7 111.5(2) . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C4 C8 H8 117.3 . . ?
C10 C8 C4 125.4(2) . . ?
C10 C8 H8 117.3 . . ?
C1 C10 C6 116.9(3) . . ?
C8 C10 C1 119.4(2) . . ?
C8 C10 C6 123.4(3) . . ?
C18 C12 H12 119.6 . . ?
C26 C12 H12 119.6 . . ?
C26 C12 C18 120.7(3) . . ?
C18 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C15 C14 C18 121.5(3) . . ?
C1 C16 H16 125.8 . . ?
C1 C16 C21 108.3(3) . . ?
C21 C16 H16 125.8 . . ?
C12 C18 C14 117.8(3) . . ?
C12 C18 C7 121.3(3) . . ?
C14 C18 C7 120.8(3) . . ?
N2 C20 H20 118.8 . . ?
N2 C20 C23 122.3(3) . . ?
C23 C20 H20 118.8 . . ?
C17 C22 N1 131.2(3) . . ?
C17 C22 C21 121.5(3) . . ?
C21 C22 N1 107.3(3) . . ?
O1 C24 N4 123.1(3) . . ?
O1 C24 C3 121.7(3) . . ?
N4 C24 C3 115.2(3) . . ?
C12 C26 H26 119.7 . . ?
C5 C26 C12 120.6(3) . . ?
C5 C26 H26 119.7 . . ?
C25 C28 C4 122.9(3) . . ?
C25 C28 C27 122.4(3) . . ?
C27 C28 C4 114.7(3) . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C18 C7 C6 111.8(2) . . ?
C18 C7 H7A 109.2 . . ?
C18 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C5 119.8(3) . . ?
C5 C15 H15 120.1 . . ?
N2 C2 N1 116.4(3) . . ?
N2 C2 N3 127.6(3) . . ?
N3 C2 N1 116.0(3) . . ?
C22 C17 H17 121.1 . . ?
C11 C17 C22 117.7(4) . . ?
C11 C17 H17 121.1 . . ?
C19 C9 H9 120.7 . . ?
C19 C9 C21 118.5(3) . . ?
C21 C9 H9 120.7 . . ?
C9 C19 H19 119.6 . . ?
C9 C19 C11 120.9(3) . . ?
C11 C19 H19 119.6 . . ?
C26 C5 C15 119.6(3) . . ?
C26 C5 H5 120.2 . . ?
C15 C5 H5 120.2 . . ?
C22 C21 C16 107.5(3) . . ?
C22 C21 C9 119.8(3) . . ?
C9 C21 C16 132.7(3) . . ?
C17 C11 C19 121.5(4) . . ?
C17 C11 H11 119.2 . . ?
C19 C11 H11 119.2 . . ?
C20 C23 H23 121.4 . . ?
C13 C23 C20 117.1(3) . . ?
C13 C23 H23 121.4 . . ?
C24 C3 H3A 109.5 . . ?
C24 C3 H3B 109.5 . . ?
C24 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C28 C25 H25A 123(2) . . ?
C28 C25 H25B 119(3) . . ?
H25A C25 H25B 118(3) . . ?
N3 C13 C23 122.8(4) . . ?
N3 C13 H13 118.6 . . ?
C23 C13 H13 118.6 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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 C1 C10 C6 -58.0(4) . . . . ?
N1 C1 C10 C8 128.2(3) . . . . ?
N1 C1 C16 C21 -0.8(3) . . . . ?
N1 C22 C17 C11 -179.0(3) . . . . ?
N1 C22 C21 C16 -0.2(3) . . . . ?
N1 C22 C21 C9 -179.0(3) . . . . ?
N4 C4 C8 C10 -117.6(3) . . . . ?
N4 C4 C28 C25 -1.7(5) . . . . ?
N4 C4 C28 C27 178.6(3) . . . . ?
N2 C20 C23 C13 0.0(6) . . . . ?
C1 N1 C22 C17 178.6(3) . . . . ?
C1 N1 C22 C21 -0.3(3) . . . . ?
C1 N1 C2 N2 -20.9(4) . . . . ?
C1 N1 C2 N3 158.7(3) . . . . ?
C1 C16 C21 C22 0.6(3) . . . . ?
C1 C16 C21 C9 179.2(3) . . . . ?
C4 N4 C24 O1 -2.6(4) . . . . ?
C4 N4 C24 C3 178.4(3) . . . . ?
C4 C8 C10 C1 177.8(3) . . . . ?
C4 C8 C10 C6 4.3(4) . . . . ?
C8 C4 C28 C25 121.8(4) . . . . ?
C8 C4 C28 C27 -57.9(4) . . . . ?
C10 C1 C16 C21 -174.0(3) . . . . ?
C10 C6 C7 C18 -176.7(3) . . . . ?
C12 C18 C7 C6 -96.2(3) . . . . ?
C12 C26 C5 C15 -0.8(6) . . . . ?
C14 C18 C7 C6 81.8(4) . . . . ?
C14 C15 C5 C26 0.2(6) . . . . ?
C16 C1 C10 C6 114.3(3) . . . . ?
C16 C1 C10 C8 -59.5(4) . . . . ?
C18 C12 C26 C5 1.0(6) . . . . ?
C18 C14 C15 C5 0.3(5) . . . . ?
C20 N2 C2 N1 177.5(3) . . . . ?
C20 N2 C2 N3 -2.1(5) . . . . ?
C20 C23 C13 N3 -1.6(6) . . . . ?
C22 N1 C1 C10 174.2(2) . . . . ?
C22 N1 C1 C16 0.7(3) . . . . ?
C22 N1 C2 N2 152.6(3) . . . . ?
C22 N1 C2 N3 -27.8(4) . . . . ?
C22 C17 C11 C19 -1.9(5) . . . . ?
C24 N4 C4 C8 133.4(3) . . . . ?
C24 N4 C4 C28 -102.7(3) . . . . ?
C26 C12 C18 C14 -0.5(5) . . . . ?
C26 C12 C18 C7 177.7(3) . . . . ?
C28 C4 C8 C10 117.5(3) . . . . ?
C7 C6 C10 C1 -96.3(3) . . . . ?
C7 C6 C10 C8 77.2(3) . . . . ?
C15 C14 C18 C12 -0.2(5) . . . . ?
C15 C14 C18 C7 -178.3(3) . . . . ?
C2 N1 C1 C10 -11.2(4) . . . . ?
C2 N1 C1 C16 175.2(3) . . . . ?
C2 N1 C22 C17 4.2(5) . . . . ?
C2 N1 C22 C21 -174.7(3) . . . . ?
C2 N2 C20 C23 1.7(5) . . . . ?
C2 N3 C13 C23 1.4(6) . . . . ?
C17 C22 C21 C16 -179.2(3) . . . . ?
C17 C22 C21 C9 2.0(4) . . . . ?
C9 C19 C11 C17 2.4(5) . . . . ?
C19 C9 C21 C16 -179.9(3) . . . . ?
C19 C9 C21 C22 -1.5(5) . . . . ?
C21 C22 C17 C11 -0.3(4) . . . . ?
C21 C9 C19 C11 -0.7(5) . . . . ?
C13 N3 C2 N1 -179.0(3) . . . . ?
C13 N3 C2 N2 0.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
