# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_190918_xm190918_2_0m
_database_code_depnum_ccdc_archive 'CCDC 1959200'
loop_
_audit_author_name
_audit_author_address
'Min Xia'
;Zhejiang Science and Technology University
China
;
_audit_update_record             
;
2019-10-14 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;
_audit_creation_date             2019-09-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H28 N4'
_chemical_formula_sum            'C40 H28 N4'
_chemical_formula_weight         564.66
_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                   13.9738(4)
_cell_length_b                   9.4252(2)
_cell_length_c                   22.9485(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.3000(10)
_cell_angle_gamma                90
_cell_volume                     2953.07(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.81
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1291 before and 0.0493 after correction.
The Ratio of minimum to maximum transmission is 0.9504.
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    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40286
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.739
_diffrn_reflns_theta_min         2.344
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5329
_reflns_number_total             6266
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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         0.205
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.034
_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)+(0.0354P)²+1.0432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0923
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25),
  C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
 C36(H36), C37(H37), C38(H38), C39(H39), C40(H40)
;
_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
N1 N 0.50100(7) 0.40091(10) 0.85398(4) 0.0252(2) Uani 1 1 d . . . . .
N2 N 0.48724(7) 0.42227(10) 0.75600(4) 0.0236(2) Uani 1 1 d . . . . .
N3 N 0.69386(9) -0.33789(12) 0.80794(5) 0.0404(3) Uani 1 1 d . . . . .
N4 N 0.52951(7) 0.27085(12) 0.52501(4) 0.0290(2) Uani 1 1 d . . . . .
C1 C 0.41824(11) 0.57317(15) 0.93501(6) 0.0388(3) Uani 1 1 d . . . . .
H1 H 0.433952 0.476957 0.945087 0.047 Uiso 1 1 calc R . . . .
C2 C 0.39095(13) 0.66189(17) 0.97676(6) 0.0490(4) Uani 1 1 d . . . . .
H2 H 0.387654 0.625953 1.014956 0.059 Uiso 1 1 calc R . . . .
C3 C 0.36850(12) 0.80229(16) 0.96311(7) 0.0451(4) Uani 1 1 d . . . . .
H3 H 0.350227 0.863442 0.991798 0.054 Uiso 1 1 calc R . . . .
C4 C 0.37294(12) 0.85273(15) 0.90732(7) 0.0437(3) Uani 1 1 d . . . . .
H4 H 0.357596 0.949237 0.897628 0.052 Uiso 1 1 calc R . . . .
C5 C 0.39951(10) 0.76418(14) 0.86528(6) 0.0357(3) Uani 1 1 d . . . . .
H5 H 0.401705 0.800486 0.826964 0.043 Uiso 1 1 calc R . . . .
C6 C 0.42305(8) 0.62259(13) 0.87848(5) 0.0265(2) Uani 1 1 d . . . . .
C7 C 0.45406(8) 0.52634(12) 0.83528(5) 0.0241(2) Uani 1 1 d . . . . .
C8 C 0.44350(8) 0.54127(12) 0.77447(5) 0.0237(2) Uani 1 1 d . . . . .
C9 C 0.39190(9) 0.65109(13) 0.73358(5) 0.0261(2) Uani 1 1 d . . . . .
C10 C 0.29036(10) 0.66180(15) 0.72545(6) 0.0357(3) Uani 1 1 d . . . . .
H10 H 0.255042 0.591796 0.741977 0.043 Uiso 1 1 calc R . . . .
C11 C 0.24071(11) 0.77369(17) 0.69348(7) 0.0444(4) Uani 1 1 d . . . . .
H11 H 0.171545 0.780128 0.688157 0.053 Uiso 1 1 calc R . . . .
C12 C 0.29142(11) 0.87617(16) 0.66924(6) 0.0427(3) Uani 1 1 d . . . . .
H12 H 0.257336 0.953799 0.647914 0.051 Uiso 1 1 calc R . . . .
C13 C 0.39189(11) 0.86530(14) 0.67616(6) 0.0375(3) Uani 1 1 d . . . . .
H13 H 0.426747 0.935293 0.659293 0.045 Uiso 1 1 calc R . . . .
C14 C 0.44203(9) 0.75256(13) 0.70763(5) 0.0304(3) Uani 1 1 d . . . . .
H14 H 0.510867 0.744597 0.711476 0.037 Uiso 1 1 calc R . . . .
C15 C 0.52013(8) 0.34058(12) 0.80584(5) 0.0235(2) Uani 1 1 d . . . . .
C16 C 0.56412(8) 0.19849(12) 0.80656(5) 0.0246(2) Uani 1 1 d . . . . .
C17 C 0.61981(9) 0.15304(13) 0.76628(5) 0.0283(3) Uani 1 1 d . . . . .
H17 H 0.632439 0.216608 0.736680 0.034 Uiso 1 1 calc R . . . .
C18 C 0.65679(9) 0.01650(13) 0.76900(5) 0.0298(3) Uani 1 1 d . . . . .
H18 H 0.693967 -0.013595 0.741085 0.036 Uiso 1 1 calc R . . . .
C19 C 0.63955(9) -0.07661(13) 0.81256(5) 0.0281(3) Uani 1 1 d . . . . .
C20 C 0.58798(9) -0.03078(14) 0.85482(6) 0.0318(3) Uani 1 1 d . . . . .
H20 H 0.578771 -0.092782 0.885795 0.038 Uiso 1 1 calc R . . . .
C21 C 0.55038(9) 0.10514(13) 0.85142(5) 0.0298(3) Uani 1 1 d . . . . .
H21 H 0.514631 0.135722 0.880001 0.036 Uiso 1 1 calc R . . . .
C22 C 0.67116(9) -0.22207(14) 0.81137(6) 0.0315(3) Uani 1 1 d . . . . .
C23 C 0.49381(8) 0.38985(12) 0.69565(5) 0.0229(2) Uani 1 1 d . . . . .
C24 C 0.42834(9) 0.29578(13) 0.66174(5) 0.0261(2) Uani 1 1 d . . . . .
H24 H 0.375544 0.258600 0.677114 0.031 Uiso 1 1 calc R . . . .
C25 C 0.43979(9) 0.25590(13) 0.60546(5) 0.0270(2) Uani 1 1 d . . . . .
H25 H 0.395135 0.190479 0.582752 0.032 Uiso 1 1 calc R . . . .
C26 C 0.51645(8) 0.31096(12) 0.58169(5) 0.0241(2) Uani 1 1 d . . . . .
C27 C 0.58079(8) 0.40810(12) 0.61617(5) 0.0248(2) Uani 1 1 d . . . . .
H27 H 0.632748 0.447647 0.600679 0.030 Uiso 1 1 calc R . . . .
C28 C 0.56945(8) 0.44698(12) 0.67246(5) 0.0246(2) Uani 1 1 d . . . . .
H28 H 0.613508 0.512904 0.695311 0.030 Uiso 1 1 calc R . . . .
C29 C 0.45019(9) 0.22588(12) 0.47893(5) 0.0251(2) Uani 1 1 d . . . . .
C30 C 0.35872(9) 0.29054(13) 0.46997(5) 0.0298(3) Uani 1 1 d . . . . .
H30 H 0.347247 0.364572 0.495730 0.036 Uiso 1 1 calc R . . . .
C31 C 0.28439(10) 0.24670(15) 0.42338(6) 0.0342(3) Uani 1 1 d . . . . .
H31 H 0.221759 0.290158 0.417801 0.041 Uiso 1 1 calc R . . . .
C32 C 0.30012(10) 0.14062(15) 0.38490(6) 0.0356(3) Uani 1 1 d . . . . .
H32 H 0.248990 0.111935 0.352782 0.043 Uiso 1 1 calc R . . . .
C33 C 0.39116(10) 0.07673(14) 0.39373(6) 0.0339(3) Uani 1 1 d . . . . .
H33 H 0.402639 0.004065 0.367353 0.041 Uiso 1 1 calc R . . . .
C34 C 0.46566(9) 0.11771(13) 0.44062(5) 0.0289(3) Uani 1 1 d . . . . .
H34 H 0.527561 0.071929 0.446710 0.035 Uiso 1 1 calc R . . . .
C35 C 0.62351(9) 0.28278(13) 0.50985(5) 0.0263(2) Uani 1 1 d . . . . .
C36 C 0.63189(10) 0.35686(13) 0.45888(6) 0.0321(3) Uani 1 1 d . . . . .
H36 H 0.576106 0.402065 0.435287 0.039 Uiso 1 1 calc R . . . .
C37 C 0.72103(11) 0.36491(16) 0.44245(6) 0.0417(3) Uani 1 1 d . . . . .
H37 H 0.726295 0.415242 0.407407 0.050 Uiso 1 1 calc R . . . .
C38 C 0.80273(11) 0.30031(17) 0.47658(7) 0.0444(4) Uani 1 1 d . . . . .
H38 H 0.864170 0.306842 0.465303 0.053 Uiso 1 1 calc R . . . .
C39 C 0.79462(10) 0.22617(16) 0.52718(7) 0.0409(3) Uani 1 1 d . . . . .
H39 H 0.850632 0.181244 0.550657 0.049 Uiso 1 1 calc R . . . .
C40 C 0.70468(9) 0.21688(14) 0.54403(6) 0.0333(3) Uani 1 1 d . . . . .
H40 H 0.699246 0.165534 0.578800 0.040 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C7 1.3755(15) . ?
N1 C15 1.3194(14) . ?
N2 C8 1.3863(14) . ?
N2 C15 1.3742(14) . ?
N2 C23 1.4401(14) . ?
N3 C22 1.1442(17) . ?
N4 C26 1.4034(14) . ?
N4 C29 1.4237(14) . ?
N4 C35 1.4331(15) . ?
C1 H1 0.9500 . ?
C1 C2 1.3850(19) . ?
C1 C6 1.3934(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.3848(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.3923(18) . ?
C6 C7 1.4753(16) . ?
C7 C8 1.3787(16) . ?
C8 C9 1.4777(16) . ?
C9 C10 1.3948(17) . ?
C9 C14 1.3921(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.3839(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.3878(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.4722(16) . ?
C16 C17 1.3964(16) . ?
C16 C21 1.3982(17) . ?
C17 H17 0.9500 . ?
C17 C18 1.3833(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.3893(17) . ?
C19 C20 1.3942(17) . ?
C19 C22 1.4424(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.3806(18) . ?
C21 H21 0.9500 . ?
C23 C24 1.3876(16) . ?
C23 C28 1.3892(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.3867(16) . ?
C25 H25 0.9500 . ?
C25 C26 1.4012(17) . ?
C26 C27 1.4033(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.3841(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.3912(17) . ?
C29 C34 1.3930(16) . ?
C30 H30 0.9500 . ?
C30 C31 1.3854(17) . ?
C31 H31 0.9500 . ?
C31 C32 1.3821(19) . ?
C32 H32 0.9500 . ?
C32 C33 1.3829(19) . ?
C33 H33 0.9500 . ?
C33 C34 1.3833(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.3886(17) . ?
C35 C40 1.3815(18) . ?
C36 H36 0.9500 . ?
C36 C37 1.3781(19) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.3941(19) . ?
C40 H40 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 N1 C7 106.11(9) . . ?
C8 N2 C23 126.04(9) . . ?
C15 N2 C8 106.85(9) . . ?
C15 N2 C23 127.09(9) . . ?
C26 N4 C29 122.29(10) . . ?
C26 N4 C35 120.71(9) . . ?
C29 N4 C35 116.87(9) . . ?
C2 C1 H1 119.4 . . ?
C2 C1 C6 121.15(13) . . ?
C6 C1 H1 119.4 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.30(13) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.20(13) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.71(13) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.80(12) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C7 119.96(11) . . ?
C5 C6 C1 117.84(11) . . ?
C5 C6 C7 122.19(11) . . ?
N1 C7 C6 120.51(10) . . ?
N1 C7 C8 110.15(10) . . ?
C8 C7 C6 129.34(11) . . ?
N2 C8 C9 124.04(10) . . ?
C7 C8 N2 105.54(10) . . ?
C7 C8 C9 130.29(10) . . ?
C10 C9 C8 118.72(11) . . ?
C14 C9 C8 122.07(11) . . ?
C14 C9 C10 118.90(11) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.46(13) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.24(13) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.79(13) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.27(13) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.29(12) . . ?
C13 C14 H14 119.9 . . ?
N1 C15 N2 111.34(10) . . ?
N1 C15 C16 122.77(10) . . ?
N2 C15 C16 125.72(10) . . ?
C17 C16 C15 124.18(11) . . ?
C17 C16 C21 118.53(11) . . ?
C21 C16 C15 117.27(10) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.73(11) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.99(11) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 119.95(11) . . ?
C18 C19 C22 119.08(11) . . ?
C20 C19 C22 120.89(11) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.68(12) . . ?
C21 C20 H20 120.2 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 121.01(11) . . ?
C20 C21 H21 119.5 . . ?
N3 C22 C19 177.01(14) . . ?
C24 C23 N2 120.36(10) . . ?
C24 C23 C28 119.83(10) . . ?
C28 C23 N2 119.71(10) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.16(11) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.77(11) . . ?
C26 C25 H25 119.6 . . ?
N4 C26 C27 120.28(10) . . ?
C25 C26 N4 121.48(10) . . ?
C25 C26 C27 118.25(10) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.80(11) . . ?
C28 C27 H27 119.6 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.17(11) . . ?
C27 C28 H28 119.9 . . ?
C30 C29 N4 121.66(11) . . ?
C30 C29 C34 119.24(11) . . ?
C34 C29 N4 119.06(11) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.84(11) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 120.91(12) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.21(12) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.58(12) . . ?
C34 C33 H33 119.7 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.21(12) . . ?
C33 C34 H34 119.9 . . ?
C36 C35 N4 119.35(11) . . ?
C40 C35 N4 120.74(11) . . ?
C40 C35 C36 119.86(12) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.10(13) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.46(13) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.61(13) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.36(13) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 119.60(13) . . ?
C35 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?

_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_190918_xm190918_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1959204'
loop_
_audit_author_name
_audit_author_address
'Min Xia'
;Zhejiang Science and Technology University
China
;
_audit_update_record             
;
2019-10-14 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;
_audit_creation_date             2019-09-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H26 N4'
_chemical_formula_sum            'C40 H26 N4'
_chemical_formula_weight         562.65
_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                   13.0705(4)
_cell_length_b                   9.7279(3)
_cell_length_c                   22.9944(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.4250(10)
_cell_angle_gamma                90
_cell_volume                     2865.77(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1720 before and 0.0955 after correction.
The Ratio of minimum to maximum transmission is 0.8727.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27224
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.111
_diffrn_reflns_theta_min         2.280
_diffrn_ambient_temperature      170.0
_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           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                5201
_reflns_number_total             6322
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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         0.207
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.020
_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)+(0.0455P)²+1.0180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1079
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C11(H11), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C27(H27), C28(H28),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40)
;
_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
N1 N 0.52151(8) 0.36558(12) 0.14577(4) 0.0269(2) Uani 1 1 d . . . . .
N2 N 0.52145(8) 0.40785(11) 0.24161(4) 0.0247(2) Uani 1 1 d . . . . .
N3 N 0.31877(10) -0.34438(14) 0.19893(6) 0.0412(3) Uani 1 1 d . . . . .
N4 N 0.45949(9) 0.28054(14) 0.47150(5) 0.0329(3) Uani 1 1 d . . . . .
C1 C 0.59419(11) 0.55977(15) 0.06179(6) 0.0303(3) Uani 1 1 d . . . . .
H1 H 0.573109 0.470941 0.046893 0.036 Uiso 1 1 calc R . . . .
C2 C 0.62243(12) 0.65680(16) 0.02446(6) 0.0361(3) Uani 1 1 d . . . . .
H2 H 0.621271 0.635252 -0.015962 0.043 Uiso 1 1 calc R . . . .
C3 C 0.65288(12) 0.78751(16) 0.04659(6) 0.0360(3) Uani 1 1 d . . . . .
H3 H 0.669788 0.856267 0.020712 0.043 Uiso 1 1 calc R . . . .
C4 C 0.65849(11) 0.81709(15) 0.10554(6) 0.0325(3) Uani 1 1 d . . . . .
H4 H 0.681187 0.905752 0.119929 0.039 Uiso 1 1 calc R . . . .
C5 C 0.63152(10) 0.71959(14) 0.14529(6) 0.0267(3) Uani 1 1 d . . . . .
C6 C 0.59612(9) 0.59040(14) 0.12171(5) 0.0252(3) Uani 1 1 d . . . . .
C7 C 0.56100(9) 0.49390(13) 0.16058(5) 0.0245(3) Uani 1 1 d . . . . .
C8 C 0.56240(9) 0.52403(13) 0.21936(5) 0.0246(3) Uani 1 1 d . . . . .
C9 C 0.60125(10) 0.65224(14) 0.24624(5) 0.0261(3) Uani 1 1 d . . . . .
C10 C 0.63704(10) 0.74911(14) 0.20826(6) 0.0266(3) Uani 1 1 d . . . . .
C11 C 0.67636(11) 0.87588(15) 0.23307(6) 0.0329(3) Uani 1 1 d . . . . .
H11 H 0.702233 0.940857 0.208715 0.039 Uiso 1 1 calc R . . . .
C12 C 0.67820(12) 0.90776(16) 0.29145(6) 0.0366(3) Uani 1 1 d . . . . .
H12 H 0.704099 0.994391 0.306843 0.044 Uiso 1 1 calc R . . . .
C13 C 0.64217(13) 0.81323(16) 0.32799(6) 0.0395(3) Uani 1 1 d . . . . .
H13 H 0.643106 0.835608 0.368307 0.047 Uiso 1 1 calc R . . . .
C14 C 0.60509(12) 0.68715(16) 0.30599(6) 0.0360(3) Uani 1 1 d . . . . .
H14 H 0.581741 0.622782 0.331572 0.043 Uiso 1 1 calc R . . . .
C15 C 0.49835(10) 0.31591(14) 0.19493(5) 0.0255(3) Uani 1 1 d . . . . .
C16 C 0.45484(10) 0.17696(13) 0.19727(5) 0.0256(3) Uani 1 1 d . . . . .
C17 C 0.39549(11) 0.13412(15) 0.23814(6) 0.0321(3) Uani 1 1 d . . . . .
H17 H 0.380298 0.197141 0.266834 0.038 Uiso 1 1 calc R . . . .
C18 C 0.35867(11) 0.00101(15) 0.23725(6) 0.0333(3) Uani 1 1 d . . . . .
H18 H 0.318737 -0.027094 0.265474 0.040 Uiso 1 1 calc R . . . .
C19 C 0.37962(10) -0.09202(14) 0.19538(6) 0.0288(3) Uani 1 1 d . . . . .
C20 C 0.43444(11) -0.04886(15) 0.15244(6) 0.0320(3) Uani 1 1 d . . . . .
H20 H 0.446035 -0.110650 0.122408 0.038 Uiso 1 1 calc R . . . .
C21 C 0.47172(11) 0.08394(14) 0.15378(6) 0.0303(3) Uani 1 1 d . . . . .
H21 H 0.509534 0.112730 0.124656 0.036 Uiso 1 1 calc R . . . .
C22 C 0.34536(11) -0.23293(15) 0.19692(6) 0.0323(3) Uani 1 1 d . . . . .
C23 C 0.50924(10) 0.38197(13) 0.30156(5) 0.0240(3) Uani 1 1 d . . . . .
C24 C 0.57749(10) 0.29381(14) 0.33732(5) 0.0266(3) Uani 1 1 d . . . . .
H24 H 0.635020 0.256043 0.323203 0.032 Uiso 1 1 calc R . . . .
C25 C 0.56236(10) 0.26030(14) 0.39363(6) 0.0284(3) Uani 1 1 d . . . . .
H25 H 0.609617 0.199687 0.417821 0.034 Uiso 1 1 calc R . . . .
C26 C 0.47795(10) 0.31511(14) 0.41510(5) 0.0264(3) Uani 1 1 d . . . . .
C27 C 0.41094(10) 0.40641(14) 0.37867(5) 0.0275(3) Uani 1 1 d . . . . .
H27 H 0.354232 0.446410 0.392834 0.033 Uiso 1 1 calc R . . . .
C28 C 0.42608(10) 0.43910(14) 0.32250(5) 0.0272(3) Uani 1 1 d . . . . .
H28 H 0.379670 0.500562 0.298244 0.033 Uiso 1 1 calc R . . . .
C29 C 0.54049(10) 0.23622(14) 0.51870(5) 0.0275(3) Uani 1 1 d . . . . .
C30 C 0.63619(11) 0.30244(15) 0.53113(6) 0.0322(3) Uani 1 1 d . . . . .
H30 H 0.649428 0.377465 0.507225 0.039 Uiso 1 1 calc R . . . .
C31 C 0.71276(11) 0.25960(17) 0.57837(6) 0.0361(3) Uani 1 1 d . . . . .
H31 H 0.778441 0.304912 0.586342 0.043 Uiso 1 1 calc R . . . .
C32 C 0.69439(12) 0.15204(18) 0.61377(6) 0.0405(4) Uani 1 1 d . . . . .
H32 H 0.746984 0.123029 0.646102 0.049 Uiso 1 1 calc R . . . .
C33 C 0.59833(13) 0.08636(16) 0.60180(6) 0.0398(3) Uani 1 1 d . . . . .
H33 H 0.584850 0.012975 0.626487 0.048 Uiso 1 1 calc R . . . .
C34 C 0.52215(11) 0.12658(15) 0.55437(6) 0.0325(3) Uani 1 1 d . . . . .
H34 H 0.457176 0.079584 0.546001 0.039 Uiso 1 1 calc R . . . .
C35 C 0.35606(10) 0.28300(14) 0.48263(6) 0.0291(3) Uani 1 1 d . . . . .
C36 C 0.33603(12) 0.35401(15) 0.53160(6) 0.0363(3) Uani 1 1 d . . . . .
H36 H 0.390191 0.403859 0.556441 0.044 Uiso 1 1 calc R . . . .
C37 C 0.23644(14) 0.35160(18) 0.54395(8) 0.0479(4) Uani 1 1 d . . . . .
H37 H 0.222851 0.398969 0.577743 0.058 Uiso 1 1 calc R . . . .
C38 C 0.15717(13) 0.28142(19) 0.50781(9) 0.0500(4) Uani 1 1 d . . . . .
H38 H 0.088893 0.281500 0.516236 0.060 Uiso 1 1 calc R . . . .
C39 C 0.17717(12) 0.21113(18) 0.45943(8) 0.0462(4) Uani 1 1 d . . . . .
H39 H 0.122495 0.162383 0.434471 0.055 Uiso 1 1 calc R . . . .
C40 C 0.27664(11) 0.21086(16) 0.44678(6) 0.0361(3) Uani 1 1 d . . . . .
H40 H 0.290143 0.161177 0.413542 0.043 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C7 1.3679(17) . ?
N1 C15 1.3186(16) . ?
N2 C8 1.3908(16) . ?
N2 C15 1.3837(16) . ?
N2 C23 1.4408(15) . ?
N3 C22 1.1423(19) . ?
N4 C26 1.4062(16) . ?
N4 C29 1.4245(16) . ?
N4 C35 1.4250(17) . ?
C1 H1 0.9500 . ?
C1 C2 1.3746(19) . ?
C1 C6 1.4051(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.4096(18) . ?
C5 C6 1.4100(18) . ?
C5 C10 1.4639(18) . ?
C6 C7 1.4329(17) . ?
C7 C8 1.3794(17) . ?
C8 C9 1.4392(18) . ?
C9 C10 1.4253(18) . ?
C9 C14 1.4063(18) . ?
C10 C11 1.4122(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.373(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.4715(18) . ?
C16 C17 1.3956(18) . ?
C16 C21 1.3981(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(2) . ?
C19 C20 1.3946(19) . ?
C19 C22 1.4447(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(2) . ?
C21 H21 0.9500 . ?
C23 C24 1.3845(18) . ?
C23 C28 1.3892(18) . ?
C24 H24 0.9500 . ?
C24 C25 1.3868(18) . ?
C25 H25 0.9500 . ?
C25 C26 1.4003(18) . ?
C26 C27 1.4025(18) . ?
C27 H27 0.9500 . ?
C27 C28 1.3819(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.3856(19) . ?
C29 C34 1.3948(19) . ?
C30 H30 0.9500 . ?
C30 C31 1.3872(19) . ?
C31 H31 0.9500 . ?
C31 C32 1.376(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(2) . ?
C35 C40 1.382(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.374(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.374(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(2) . ?
C40 H40 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 N1 C7 105.09(10) . . ?
C8 N2 C23 128.14(10) . . ?
C15 N2 C8 106.30(10) . . ?
C15 N2 C23 125.50(11) . . ?
C26 N4 C29 122.52(11) . . ?
C26 N4 C35 120.26(11) . . ?
C29 N4 C35 117.17(10) . . ?
C2 C1 H1 119.6 . . ?
C2 C1 C6 120.79(13) . . ?
C6 C1 H1 119.6 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.31(13) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.38(13) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.85(13) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 117.10(12) . . ?
C4 C5 C10 122.67(12) . . ?
C6 C5 C10 120.22(12) . . ?
C1 C6 C5 120.46(12) . . ?
C1 C6 C7 121.80(12) . . ?
C5 C6 C7 117.73(11) . . ?
N1 C7 C6 126.46(11) . . ?
N1 C7 C8 111.65(11) . . ?
C8 C7 C6 121.88(12) . . ?
N2 C8 C9 132.45(11) . . ?
C7 C8 N2 104.86(11) . . ?
C7 C8 C9 122.69(12) . . ?
C10 C9 C8 116.13(11) . . ?
C14 C9 C8 124.76(12) . . ?
C14 C9 C10 119.10(12) . . ?
C9 C10 C5 121.24(12) . . ?
C11 C10 C5 120.90(12) . . ?
C11 C10 C9 117.86(12) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.77(13) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.95(13) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.26(13) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 121.04(13) . . ?
C13 C14 H14 119.5 . . ?
N1 C15 N2 112.11(11) . . ?
N1 C15 C16 121.59(11) . . ?
N2 C15 C16 126.29(11) . . ?
C17 C16 C15 124.70(12) . . ?
C17 C16 C21 118.41(12) . . ?
C21 C16 C15 116.85(11) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.59(13) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.40(13) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 119.65(13) . . ?
C18 C19 C22 119.81(13) . . ?
C20 C19 C22 120.54(13) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.67(13) . . ?
C21 C20 H20 120.2 . . ?
C16 C21 H21 119.4 . . ?
C20 C21 C16 121.15(12) . . ?
C20 C21 H21 119.4 . . ?
N3 C22 C19 179.09(16) . . ?
C24 C23 N2 119.74(11) . . ?
C24 C23 C28 119.88(11) . . ?
C28 C23 N2 120.29(11) . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.39(12) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.51(12) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 N4 121.68(12) . . ?
C25 C26 C27 118.23(11) . . ?
C27 C26 N4 120.09(12) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.06(12) . . ?
C28 C27 H27 119.5 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 119.91(12) . . ?
C27 C28 H28 120.0 . . ?
C30 C29 N4 121.39(12) . . ?
C30 C29 C34 119.17(12) . . ?
C34 C29 N4 119.41(12) . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.25(13) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.55(14) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.36(13) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.62(14) . . ?
C34 C33 H33 119.7 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.03(14) . . ?
C33 C34 H34 120.0 . . ?
C36 C35 N4 119.45(13) . . ?
C40 C35 N4 120.76(13) . . ?
C40 C35 C36 119.73(13) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.53(15) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.70(15) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.67(15) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.47(16) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 119.89(15) . . ?
C35 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?

_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_190529_xm190529_01_0m
_database_code_depnum_ccdc_archive 'CCDC 1959202'
loop_
_audit_author_name
_audit_author_address
'Min Xia'
;Zhejiang Science and Technology University
China
;
_audit_update_record             
;
2019-10-14 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;
_audit_creation_date             2019-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H22 N4'
_chemical_formula_sum            'C32 H22 N4'
_chemical_formula_weight         462.53
_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/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                   13.2852(5)
_cell_length_b                   9.7783(3)
_cell_length_c                   18.6415(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.1860(10)
_cell_angle_gamma                90
_cell_volume                     2415.20(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1192 before and 0.0406 after correction.
The Ratio of minimum to maximum transmission is 0.9080.
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    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20884
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.108
_diffrn_reflns_theta_min         2.191
_diffrn_ambient_temperature      169.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4472
_reflns_number_total             5301
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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         0.217
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.031
_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)+(0.0420P)²+0.6855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0997
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
;
_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
N1 N 0.37310(8) 0.94086(10) 0.37336(6) 0.0361(2) Uani 1 1 d . . . . .
N2 N 0.30853(7) 0.72845(9) 0.36474(5) 0.0285(2) Uani 1 1 d . . . . .
N3 N 0.52852(9) 0.81696(13) -0.00540(6) 0.0483(3) Uani 1 1 d . . . . .
N4 N 0.15963(8) 0.22329(10) 0.25733(5) 0.0355(2) Uani 1 1 d . . . . .
C1 C 0.32811(12) 0.98311(14) 0.50031(8) 0.0476(3) Uani 1 1 d . . . . .
H1 H 0.356855 1.071972 0.504439 0.057 Uiso 1 1 calc R . . . .
C2 C 0.28115(13) 0.92538(15) 0.55618(8) 0.0516(4) Uani 1 1 d . . . . .
H2 H 0.276999 0.975735 0.599451 0.062 Uiso 1 1 calc R . . . .
C3 C 0.23940(11) 0.79444(15) 0.55085(7) 0.0449(3) Uani 1 1 d . . . . .
H3 H 0.207511 0.757974 0.590635 0.054 Uiso 1 1 calc R . . . .
C4 C 0.24316(9) 0.71654(13) 0.48940(6) 0.0363(3) Uani 1 1 d . . . . .
H4 H 0.214559 0.627553 0.485696 0.044 Uiso 1 1 calc R . . . .
C5 C 0.29117(9) 0.77551(12) 0.43313(6) 0.0301(2) Uani 1 1 d . . . . .
C6 C 0.33219(9) 0.90690(12) 0.43725(7) 0.0350(3) Uani 1 1 d . . . . .
C7 C 0.35805(8) 0.83323(11) 0.33178(6) 0.0305(2) Uani 1 1 d . . . . .
C8 C 0.39267(8) 0.82509(11) 0.25884(6) 0.0308(2) Uani 1 1 d . . . . .
C9 C 0.43895(9) 0.70820(12) 0.23366(7) 0.0369(3) Uani 1 1 d . . . . .
H9 H 0.445928 0.629491 0.263490 0.044 Uiso 1 1 calc R . . . .
C10 C 0.47472(10) 0.70540(13) 0.16598(7) 0.0389(3) Uani 1 1 d . . . . .
H10 H 0.506923 0.625816 0.149468 0.047 Uiso 1 1 calc R . . . .
C11 C 0.46309(9) 0.82044(13) 0.12219(7) 0.0347(3) Uani 1 1 d . . . . .
C12 C 0.41750(9) 0.93821(13) 0.14628(7) 0.0354(3) Uani 1 1 d . . . . .
H12 H 0.410206 1.016549 0.116212 0.042 Uiso 1 1 calc R . . . .
C13 C 0.38286(9) 0.94007(12) 0.21452(7) 0.0336(3) Uani 1 1 d . . . . .
H13 H 0.352081 1.020465 0.231364 0.040 Uiso 1 1 calc R . . . .
C14 C 0.49868(10) 0.81750(13) 0.05072(7) 0.0388(3) Uani 1 1 d . . . . .
C15 C 0.27249(8) 0.60100(11) 0.33538(6) 0.0274(2) Uani 1 1 d . . . . .
C16 C 0.29577(9) 0.48106(12) 0.37289(6) 0.0321(3) Uani 1 1 d . . . . .
H16 H 0.336683 0.484340 0.416833 0.039 Uiso 1 1 calc R . . . .
C17 C 0.25963(9) 0.35687(12) 0.34651(6) 0.0340(3) Uani 1 1 d . . . . .
H17 H 0.276249 0.275190 0.372314 0.041 Uiso 1 1 calc R . . . .
C18 C 0.19894(9) 0.35070(11) 0.28229(6) 0.0304(2) Uani 1 1 d . . . . .
C19 C 0.17604(9) 0.47168(12) 0.24474(6) 0.0302(2) Uani 1 1 d . . . . .
H19 H 0.135155 0.468681 0.200781 0.036 Uiso 1 1 calc R . . . .
C20 C 0.21243(8) 0.59588(11) 0.27106(6) 0.0288(2) Uani 1 1 d . . . . .
H20 H 0.196411 0.677694 0.245215 0.035 Uiso 1 1 calc R . . . .
C21 C 0.11256(9) 0.13673(12) 0.30627(6) 0.0308(2) Uani 1 1 d . . . . .
C22 C 0.05279(10) 0.19093(14) 0.35706(6) 0.0403(3) Uani 1 1 d . . . . .
H22 H 0.041722 0.286798 0.359036 0.048 Uiso 1 1 calc R . . . .
C23 C 0.00898(11) 0.10426(17) 0.40526(7) 0.0484(4) Uani 1 1 d . . . . .
H23 H -0.030758 0.141584 0.440821 0.058 Uiso 1 1 calc R . . . .
C24 C 0.02278(11) -0.03493(16) 0.40177(7) 0.0472(4) Uani 1 1 d . . . . .
H24 H -0.007801 -0.093564 0.434508 0.057 Uiso 1 1 calc R . . . .
C25 C 0.08105(10) -0.08889(14) 0.35065(7) 0.0425(3) Uani 1 1 d . . . . .
H25 H 0.090177 -0.185060 0.347932 0.051 Uiso 1 1 calc R . . . .
C26 C 0.12638(9) -0.00401(12) 0.30325(7) 0.0355(3) Uani 1 1 d . . . . .
H26 H 0.167135 -0.041983 0.268479 0.043 Uiso 1 1 calc R . . . .
C27 C 0.15209(9) 0.19169(11) 0.18307(6) 0.0291(2) Uani 1 1 d . . . . .
C28 C 0.06839(10) 0.12258(12) 0.15208(6) 0.0349(3) Uani 1 1 d . . . . .
H28 H 0.016013 0.095305 0.181080 0.042 Uiso 1 1 calc R . . . .
C29 C 0.06092(11) 0.09327(14) 0.07925(7) 0.0451(3) Uani 1 1 d . . . . .
H29 H 0.003341 0.046201 0.058570 0.054 Uiso 1 1 calc R . . . .
C30 C 0.13674(12) 0.13205(14) 0.03633(7) 0.0462(3) Uani 1 1 d . . . . .
H30 H 0.130954 0.113219 -0.013798 0.055 Uiso 1 1 calc R . . . .
C31 C 0.22054(12) 0.19813(13) 0.06702(7) 0.0436(3) Uani 1 1 d . . . . .
H31 H 0.273256 0.223653 0.037927 0.052 Uiso 1 1 calc R . . . .
C32 C 0.22900(10) 0.22796(12) 0.13999(7) 0.0372(3) Uani 1 1 d . . . . .
H32 H 0.287444 0.273255 0.160565 0.045 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C6 1.3852(16) . ?
N1 C7 1.3136(15) . ?
N2 C5 1.3904(14) . ?
N2 C7 1.3853(14) . ?
N2 C15 1.4295(14) . ?
N3 C14 1.1456(17) . ?
N4 C18 1.4163(14) . ?
N4 C21 1.4223(14) . ?
N4 C27 1.4149(14) . ?
C1 H1 0.9500 . ?
C1 C2 1.374(2) . ?
C1 C6 1.3961(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.3796(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.3918(16) . ?
C5 C6 1.3955(16) . ?
C7 C8 1.4691(16) . ?
C8 C9 1.3953(16) . ?
C8 C13 1.3958(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.3807(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.3918(18) . ?
C11 C12 1.3908(17) . ?
C11 C14 1.4462(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.3840(17) . ?
C13 H13 0.9500 . ?
C15 C16 1.3887(15) . ?
C15 C20 1.3918(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.3829(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.3951(16) . ?
C18 C19 1.3968(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.3837(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.3848(17) . ?
C21 C26 1.3901(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.3930(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.3821(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.3903(17) . ?
C27 C32 1.3909(16) . ?
C28 H28 0.9500 . ?
C28 C29 1.3840(17) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.3877(18) . ?
C32 H32 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
C7 N1 C6 105.24(10) . . ?
C5 N2 C15 124.49(9) . . ?
C7 N2 C5 106.13(9) . . ?
C7 N2 C15 129.17(9) . . ?
C18 N4 C21 118.79(9) . . ?
C27 N4 C18 120.77(9) . . ?
C27 N4 C21 119.64(9) . . ?
C2 C1 H1 121.1 . . ?
C2 C1 C6 117.82(13) . . ?
C6 C1 H1 121.1 . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.53(13) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.82(13) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 121.8 . . ?
C3 C4 C5 116.32(12) . . ?
C5 C4 H4 121.8 . . ?
N2 C5 C4 132.04(11) . . ?
N2 C5 C6 105.36(10) . . ?
C4 C5 C6 122.58(11) . . ?
N1 C6 C1 129.62(12) . . ?
N1 C6 C5 110.46(10) . . ?
C5 C6 C1 119.92(12) . . ?
N1 C7 N2 112.81(10) . . ?
N1 C7 C8 123.03(10) . . ?
N2 C7 C8 124.15(10) . . ?
C9 C8 C7 122.08(10) . . ?
C9 C8 C13 119.03(11) . . ?
C13 C8 C7 118.83(10) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.87(11) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.28(11) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C14 119.64(11) . . ?
C12 C11 C10 120.81(11) . . ?
C12 C11 C14 119.55(11) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.31(11) . . ?
C13 C12 H12 120.3 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.69(11) . . ?
C12 C13 H13 119.7 . . ?
N3 C14 C11 178.55(14) . . ?
C16 C15 N2 119.17(10) . . ?
C16 C15 C20 119.73(10) . . ?
C20 C15 N2 121.07(10) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.25(10) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.47(10) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 N4 119.74(10) . . ?
C17 C18 C19 118.98(10) . . ?
C19 C18 N4 121.26(10) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.53(10) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.04(10) . . ?
C19 C20 H20 120.0 . . ?
C22 C21 N4 120.78(11) . . ?
C22 C21 C26 119.38(11) . . ?
C26 C21 N4 119.84(11) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.71(13) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.54(13) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.73(12) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.39(13) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.24(12) . . ?
C25 C26 H26 119.9 . . ?
C28 C27 N4 120.67(10) . . ?
C28 C27 C32 118.89(11) . . ?
C32 C27 N4 120.44(11) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.41(12) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.47(13) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.29(12) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.79(12) . . ?
C32 C31 H31 119.6 . . ?
C27 C32 H32 119.9 . . ?
C31 C32 C27 120.12(12) . . ?
C31 C32 H32 119.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
