# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_yzp009
_database_code_depnum_ccdc_archive 'CCDC 2022402'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University
China
;
_audit_update_record             
;
2020-08-10 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H30 N6'
_chemical_formula_sum            'C37 H30 N6'
_chemical_formula_weight         558.67

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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                   14.0564(9)
_cell_length_b                   11.0498(8)
_cell_length_c                   18.7354(15)
_cell_angle_alpha                90
_cell_angle_beta                 105.202(2)
_cell_angle_gamma                90
_cell_volume                     2808.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    171(2)
_cell_measurement_reflns_used    4228
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.55

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9203
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      171(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31615
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.377
_diffrn_reflns_theta_max         27.701
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6481
_reflns_number_gt                3443
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0594P)²+1.8494P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6481
_refine_ls_number_parameters     392
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1445
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1817
_refine_ls_wR_factor_gt          0.1209
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.16230(16) 0.37851(19) 0.38429(12) 0.0281(5) Uani 1 1 d . . . . .
N2 N 0.21253(16) 0.42599(19) 0.33722(12) 0.0289(5) Uani 1 1 d . . . . .
N3 N 0.36713(16) 0.18811(19) 0.49730(11) 0.0275(5) Uani 1 1 d . . . . .
N4 N 0.29208(18) 0.3210(2) 0.25262(13) 0.0318(5) Uani 1 1 d D . . . .
H4N H 0.259(2) 0.363(3) 0.2131(14) 0.056(10) Uiso 1 1 d D . . . .
N5 N 0.37233(16) 0.39647(19) 0.49703(12) 0.0276(5) Uani 1 1 d . . . . .
N6 N 0.40654(17) 0.3552(2) 0.57090(12) 0.0312(5) Uani 1 1 d . . . . .
C1 C 0.20662(19) 0.3099(2) 0.43905(14) 0.0263(6) Uani 1 1 d . . . . .
C2 C 0.31641(19) 0.2907(2) 0.45230(14) 0.0264(6) Uani 1 1 d . . . . .
C3 C 0.33827(19) 0.2702(2) 0.37792(14) 0.0270(6) Uani 1 1 d . . . . .
C4 C 0.3058(2) 0.3758(2) 0.32509(14) 0.0279(6) Uani 1 1 d . . . . .
H4 H 0.358143 0.439442 0.333563 0.033 Uiso 1 1 calc R U . . .
C5 C 0.4482(2) 0.2378(3) 0.40133(15) 0.0324(6) Uani 1 1 d . . . . .
H5A H 0.469926 0.199752 0.360443 0.039 Uiso 1 1 calc R U . . .
H5B H 0.489689 0.309567 0.419526 0.039 Uiso 1 1 calc R U . . .
C6 C 0.4494(2) 0.1479(3) 0.46361(15) 0.0334(7) Uani 1 1 d . . . . .
H6A H 0.437316 0.064600 0.443825 0.040 Uiso 1 1 calc R U . . .
H6B H 0.513813 0.149863 0.501105 0.040 Uiso 1 1 calc R U . . .
C11 C 0.2592(2) 0.2020(2) 0.25765(15) 0.0298(6) Uani 1 1 d . . . . .
C12 C 0.28057(19) 0.1666(2) 0.33174(15) 0.0287(6) Uani 1 1 d . . . . .
C13 C 0.2550(2) 0.0508(2) 0.34941(16) 0.0333(7) Uani 1 1 d . . . . .
H13 H 0.268155 0.025938 0.399585 0.040 Uiso 1 1 calc R U . . .
C14 C 0.2100(2) -0.0282(3) 0.29249(16) 0.0379(7) Uani 1 1 d . . . . .
H14 H 0.191605 -0.107178 0.303831 0.045 Uiso 1 1 calc R U . . .
C15 C 0.1919(2) 0.0087(3) 0.21905(17) 0.0371(7) Uani 1 1 d . . . . .
H15 H 0.162473 -0.046376 0.180671 0.044 Uiso 1 1 calc R U . . .
C16 C 0.2160(2) 0.1242(3) 0.20094(16) 0.0356(7) Uani 1 1 d . . . . .
H16 H 0.203040 0.149144 0.150773 0.043 Uiso 1 1 calc R U . . .
C21 C 0.1622(2) 0.5161(2) 0.28817(14) 0.0288(6) Uani 1 1 d . . . . .
C22 C 0.2130(2) 0.5832(2) 0.24687(16) 0.0346(7) Uani 1 1 d . . . . .
H22 H 0.280917 0.567510 0.251944 0.041 Uiso 1 1 calc R U . . .
C23 C 0.1656(2) 0.6727(3) 0.19852(16) 0.0407(7) Uani 1 1 d . . . . .
H23 H 0.201486 0.717545 0.170991 0.049 Uiso 1 1 calc R U . . .
C24 C 0.0671(2) 0.6973(3) 0.18990(18) 0.0462(8) Uani 1 1 d . . . . .
H24 H 0.034395 0.757376 0.156035 0.055 Uiso 1 1 calc R U . . .
C25 C 0.0170(2) 0.6322(3) 0.23181(19) 0.0519(9) Uani 1 1 d . . . . .
H25 H -0.050538 0.649295 0.227267 0.062 Uiso 1 1 calc R U . . .
C26 C 0.0637(2) 0.5428(3) 0.28024(18) 0.0425(8) Uani 1 1 d . . . . .
H26 H 0.027774 0.499228 0.308308 0.051 Uiso 1 1 calc R U . . .
C31 C 0.1469(2) 0.2668(2) 0.48834(15) 0.0293(6) Uani 1 1 d . . . . .
C32 C 0.0730(2) 0.3411(3) 0.50261(15) 0.0360(7) Uani 1 1 d . . . . .
H32 H 0.061802 0.419034 0.480598 0.043 Uiso 1 1 calc R U . . .
C33 C 0.0161(2) 0.3021(3) 0.54844(17) 0.0454(8) Uani 1 1 d . . . . .
H33 H -0.032808 0.354087 0.558131 0.055 Uiso 1 1 calc R U . . .
C34 C 0.0298(2) 0.1886(3) 0.58013(18) 0.0506(9) Uani 1 1 d . . . . .
H34 H -0.009431 0.162278 0.611433 0.061 Uiso 1 1 calc R U . . .
C35 C 0.1011(2) 0.1137(3) 0.56586(18) 0.0486(9) Uani 1 1 d . . . . .
H35 H 0.110407 0.035085 0.587025 0.058 Uiso 1 1 calc R U . . .
C36 C 0.1598(2) 0.1523(3) 0.52072(16) 0.0395(7) Uani 1 1 d . . . . .
H36 H 0.209072 0.099916 0.511906 0.047 Uiso 1 1 calc R U . . .
C41 C 0.4064(2) 0.2391(2) 0.56886(15) 0.0294(6) Uani 1 1 d . . . . .
C42 C 0.4484(2) 0.1616(2) 0.63291(15) 0.0297(6) Uani 1 1 d . . . . .
C43 C 0.4134(2) 0.0442(3) 0.63562(16) 0.0347(7) Uani 1 1 d . . . . .
H43 H 0.363762 0.012892 0.595176 0.042 Uiso 1 1 calc R U . . .
C44 C 0.4511(2) -0.0267(3) 0.69742(16) 0.0382(7) Uani 1 1 d . . . . .
H44 H 0.426042 -0.106097 0.699671 0.046 Uiso 1 1 calc R U . . .
C45 C 0.5253(2) 0.0169(3) 0.75626(17) 0.0408(8) Uani 1 1 d . . . . .
H45 H 0.551097 -0.032349 0.798482 0.049 Uiso 1 1 calc R U . . .
C46 C 0.5609(2) 0.1316(3) 0.75273(16) 0.0415(7) Uani 1 1 d . . . . .
H46 H 0.612062 0.161603 0.792585 0.050 Uiso 1 1 calc R U . . .
C47 C 0.5230(2) 0.2043(3) 0.69158(15) 0.0362(7) Uani 1 1 d . . . . .
H47 H 0.548175 0.283759 0.689820 0.043 Uiso 1 1 calc R U . . .
C51 C 0.3315(2) 0.5171(2) 0.49304(14) 0.0286(6) Uani 1 1 d . . . . .
C52 C 0.2714(2) 0.5525(3) 0.53715(16) 0.0346(7) Uani 1 1 d . . . . .
H52 H 0.256443 0.497258 0.571544 0.042 Uiso 1 1 calc R U . . .
C53 C 0.2330(2) 0.6688(3) 0.53097(18) 0.0442(8) Uani 1 1 d . . . . .
H53 H 0.191285 0.692600 0.560995 0.053 Uiso 1 1 calc R U . . .
C54 C 0.2547(2) 0.7503(3) 0.48166(18) 0.0433(8) Uani 1 1 d . . . . .
H54 H 0.227709 0.829560 0.477363 0.052 Uiso 1 1 calc R U . . .
C55 C 0.3159(2) 0.7157(3) 0.43880(17) 0.0405(7) Uani 1 1 d . . . . .
H55 H 0.330663 0.771174 0.404491 0.049 Uiso 1 1 calc R U . . .
C56 C 0.3563(2) 0.5999(2) 0.44531(15) 0.0330(6) Uani 1 1 d . . . . .
H56 H 0.400780 0.577724 0.417126 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.296(3) . ?
N1 N2 1.370(3) . ?
N2 C21 1.412(3) . ?
N2 C4 1.495(3) . ?
N3 C41 1.425(3) . ?
N3 C2 1.479(3) . ?
N3 C6 1.522(3) . ?
N4 C11 1.405(4) . ?
N4 C4 1.453(3) . ?
N5 N6 1.416(3) . ?
N5 C51 1.445(3) . ?
N5 C2 1.530(3) . ?
N6 C41 1.284(3) . ?
C1 C31 1.480(4) . ?
C1 C2 1.512(4) . ?
C2 C3 1.520(3) . ?
C3 C4 1.520(4) . ?
C3 C12 1.533(4) . ?
C3 C5 1.534(4) . ?
C5 C6 1.529(4) . ?
C11 C16 1.378(4) . ?
C11 C12 1.397(4) . ?
C12 C13 1.392(4) . ?
C13 C14 1.395(4) . ?
C14 C15 1.393(4) . ?
C15 C16 1.386(4) . ?
C21 C26 1.385(4) . ?
C21 C22 1.396(4) . ?
C22 C23 1.387(4) . ?
C23 C24 1.378(4) . ?
C24 C25 1.385(4) . ?
C25 C26 1.385(4) . ?
C31 C36 1.394(4) . ?
C31 C32 1.404(4) . ?
C32 C33 1.386(4) . ?
C33 C34 1.379(5) . ?
C34 C35 1.379(5) . ?
C35 C36 1.393(4) . ?
C41 C42 1.466(4) . ?
C42 C47 1.388(4) . ?
C42 C43 1.393(4) . ?
C43 C44 1.383(4) . ?
C44 C45 1.390(4) . ?
C45 C46 1.371(4) . ?
C46 C47 1.386(4) . ?
C51 C52 1.385(4) . ?
C51 C56 1.386(4) . ?
C52 C53 1.386(4) . ?
C53 C54 1.381(4) . ?
C54 C55 1.376(4) . ?
C55 C56 1.392(4) . ?

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 N2 120.8(2) . . ?
N1 N2 C21 115.7(2) . . ?
N1 N2 C4 125.2(2) . . ?
C21 N2 C4 118.2(2) . . ?
C41 N3 C2 104.1(2) . . ?
C41 N3 C6 110.9(2) . . ?
C2 N3 C6 107.00(19) . . ?
C11 N4 C4 107.0(2) . . ?
N6 N5 C51 112.1(2) . . ?
N6 N5 C2 106.46(19) . . ?
C51 N5 C2 122.4(2) . . ?
C41 N6 N5 107.2(2) . . ?
N1 C1 C31 116.7(2) . . ?
N1 C1 C2 118.0(2) . . ?
C31 C1 C2 125.0(2) . . ?
N3 C2 C1 121.3(2) . . ?
N3 C2 C3 103.0(2) . . ?
C1 C2 C3 108.3(2) . . ?
N3 C2 N5 99.88(19) . . ?
C1 C2 N5 109.8(2) . . ?
C3 C2 N5 114.7(2) . . ?
C2 C3 C4 112.6(2) . . ?
C2 C3 C12 115.1(2) . . ?
C4 C3 C12 100.5(2) . . ?
C2 C3 C5 101.7(2) . . ?
C4 C3 C5 118.2(2) . . ?
C12 C3 C5 109.4(2) . . ?
N4 C4 N2 113.0(2) . . ?
N4 C4 C3 103.4(2) . . ?
N2 C4 C3 108.1(2) . . ?
C6 C5 C3 100.3(2) . . ?
N3 C6 C5 105.6(2) . . ?
C16 C11 C12 121.9(3) . . ?
C16 C11 N4 128.2(2) . . ?
C12 C11 N4 109.9(2) . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 C3 133.1(2) . . ?
C11 C12 C3 107.2(2) . . ?
C12 C13 C14 119.2(3) . . ?
C15 C14 C13 120.0(3) . . ?
C16 C15 C14 121.2(3) . . ?
C11 C16 C15 118.2(3) . . ?
C26 C21 C22 118.0(3) . . ?
C26 C21 N2 122.4(2) . . ?
C22 C21 N2 119.6(2) . . ?
C23 C22 C21 120.8(3) . . ?
C24 C23 C22 120.8(3) . . ?
C23 C24 C25 118.4(3) . . ?
C26 C25 C24 121.2(3) . . ?
C21 C26 C25 120.7(3) . . ?
C36 C31 C32 117.8(2) . . ?
C36 C31 C1 122.2(2) . . ?
C32 C31 C1 120.0(2) . . ?
C33 C32 C31 120.8(3) . . ?
C34 C33 C32 120.8(3) . . ?
C35 C34 C33 119.2(3) . . ?
C34 C35 C36 120.7(3) . . ?
C35 C36 C31 120.8(3) . . ?
N6 C41 N3 114.8(2) . . ?
N6 C41 C42 124.2(3) . . ?
N3 C41 C42 120.8(2) . . ?
C47 C42 C43 119.3(3) . . ?
C47 C42 C41 120.5(3) . . ?
C43 C42 C41 120.3(3) . . ?
C44 C43 C42 119.8(3) . . ?
C43 C44 C45 120.7(3) . . ?
C46 C45 C44 119.3(3) . . ?
C45 C46 C47 120.6(3) . . ?
C46 C47 C42 120.3(3) . . ?
C52 C51 C56 119.7(3) . . ?
C52 C51 N5 121.7(2) . . ?
C56 C51 N5 118.6(2) . . ?
C51 C52 C53 119.8(3) . . ?
C54 C53 C52 120.7(3) . . ?
C55 C54 C53 119.4(3) . . ?
C54 C55 C56 120.5(3) . . ?
C51 C56 C55 119.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 C21 -169.0(2) . . . . ?
C1 N1 N2 C4 22.2(4) . . . . ?
C51 N5 N6 C41 156.5(2) . . . . ?
C2 N5 N6 C41 20.2(3) . . . . ?
N2 N1 C1 C31 177.8(2) . . . . ?
N2 N1 C1 C2 3.9(4) . . . . ?
C41 N3 C2 C1 -96.9(3) . . . . ?
C6 N3 C2 C1 145.7(2) . . . . ?
C41 N3 C2 C3 142.0(2) . . . . ?
C6 N3 C2 C3 24.5(3) . . . . ?
C41 N3 C2 N5 23.6(2) . . . . ?
C6 N3 C2 N5 -93.8(2) . . . . ?
N1 C1 C2 N3 -161.4(2) . . . . ?
C31 C1 C2 N3 25.3(4) . . . . ?
N1 C1 C2 C3 -42.8(3) . . . . ?
C31 C1 C2 C3 143.9(2) . . . . ?
N1 C1 C2 N5 83.0(3) . . . . ?
C31 C1 C2 N5 -90.3(3) . . . . ?
N6 N5 C2 N3 -27.0(2) . . . . ?
C51 N5 C2 N3 -157.7(2) . . . . ?
N6 N5 C2 C1 101.5(2) . . . . ?
C51 N5 C2 C1 -29.2(3) . . . . ?
N6 N5 C2 C3 -136.4(2) . . . . ?
C51 N5 C2 C3 92.9(3) . . . . ?
N3 C2 C3 C4 -171.6(2) . . . . ?
C1 C2 C3 C4 58.8(3) . . . . ?
N5 C2 C3 C4 -64.1(3) . . . . ?
N3 C2 C3 C12 74.1(3) . . . . ?
C1 C2 C3 C12 -55.5(3) . . . . ?
N5 C2 C3 C12 -178.4(2) . . . . ?
N3 C2 C3 C5 -44.0(2) . . . . ?
C1 C2 C3 C5 -173.6(2) . . . . ?
N5 C2 C3 C5 63.5(3) . . . . ?
C11 N4 C4 N2 -83.9(3) . . . . ?
C11 N4 C4 C3 32.8(3) . . . . ?
N1 N2 C4 N4 109.6(3) . . . . ?
C21 N2 C4 N4 -58.9(3) . . . . ?
N1 N2 C4 C3 -4.2(3) . . . . ?
C21 N2 C4 C3 -172.7(2) . . . . ?
C2 C3 C4 N4 -156.0(2) . . . . ?
C12 C3 C4 N4 -33.0(2) . . . . ?
C5 C3 C4 N4 85.8(3) . . . . ?
C2 C3 C4 N2 -36.0(3) . . . . ?
C12 C3 C4 N2 87.0(2) . . . . ?
C5 C3 C4 N2 -154.2(2) . . . . ?
C2 C3 C5 C6 45.6(2) . . . . ?
C4 C3 C5 C6 169.4(2) . . . . ?
C12 C3 C5 C6 -76.6(2) . . . . ?
C41 N3 C6 C5 -108.7(2) . . . . ?
C2 N3 C6 C5 4.2(3) . . . . ?
C3 C5 C6 N3 -30.6(3) . . . . ?
C4 N4 C11 C16 164.3(3) . . . . ?
C4 N4 C11 C12 -18.5(3) . . . . ?
C16 C11 C12 C13 -2.0(4) . . . . ?
N4 C11 C12 C13 -179.4(2) . . . . ?
C16 C11 C12 C3 173.6(2) . . . . ?
N4 C11 C12 C3 -3.8(3) . . . . ?
C2 C3 C12 C13 -41.1(4) . . . . ?
C4 C3 C12 C13 -162.3(3) . . . . ?
C5 C3 C12 C13 72.6(4) . . . . ?
C2 C3 C12 C11 144.1(2) . . . . ?
C4 C3 C12 C11 23.0(3) . . . . ?
C5 C3 C12 C11 -102.1(2) . . . . ?
C11 C12 C13 C14 1.0(4) . . . . ?
C3 C12 C13 C14 -173.2(3) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C13 C14 C15 C16 -1.4(4) . . . . ?
C12 C11 C16 C15 1.2(4) . . . . ?
N4 C11 C16 C15 178.1(3) . . . . ?
C14 C15 C16 C11 0.5(4) . . . . ?
N1 N2 C21 C26 -9.1(4) . . . . ?
C4 N2 C21 C26 160.5(3) . . . . ?
N1 N2 C21 C22 169.6(2) . . . . ?
C4 N2 C21 C22 -20.8(4) . . . . ?
C26 C21 C22 C23 -1.0(4) . . . . ?
N2 C21 C22 C23 -179.7(3) . . . . ?
C21 C22 C23 C24 -0.2(5) . . . . ?
C22 C23 C24 C25 1.3(5) . . . . ?
C23 C24 C25 C26 -1.3(5) . . . . ?
C22 C21 C26 C25 1.0(5) . . . . ?
N2 C21 C26 C25 179.7(3) . . . . ?
C24 C25 C26 C21 0.2(5) . . . . ?
N1 C1 C31 C36 144.6(3) . . . . ?
C2 C1 C31 C36 -42.0(4) . . . . ?
N1 C1 C31 C32 -34.0(4) . . . . ?
C2 C1 C31 C32 139.4(3) . . . . ?
C36 C31 C32 C33 1.1(4) . . . . ?
C1 C31 C32 C33 179.8(3) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
C32 C33 C34 C35 0.1(5) . . . . ?
C33 C34 C35 C36 0.8(5) . . . . ?
C34 C35 C36 C31 -0.7(5) . . . . ?
C32 C31 C36 C35 -0.2(4) . . . . ?
C1 C31 C36 C35 -178.9(3) . . . . ?
N5 N6 C41 N3 -4.2(3) . . . . ?
N5 N6 C41 C42 172.1(2) . . . . ?
C2 N3 C41 N6 -13.9(3) . . . . ?
C6 N3 C41 N6 100.8(3) . . . . ?
C2 N3 C41 C42 169.7(2) . . . . ?
C6 N3 C41 C42 -75.6(3) . . . . ?
N6 C41 C42 C47 -25.4(4) . . . . ?
N3 C41 C42 C47 150.7(3) . . . . ?
N6 C41 C42 C43 154.4(3) . . . . ?
N3 C41 C42 C43 -29.5(4) . . . . ?
C47 C42 C43 C44 2.0(4) . . . . ?
C41 C42 C43 C44 -177.8(2) . . . . ?
C42 C43 C44 C45 -1.5(4) . . . . ?
C43 C44 C45 C46 0.2(4) . . . . ?
C44 C45 C46 C47 0.6(4) . . . . ?
C45 C46 C47 C42 -0.1(4) . . . . ?
C43 C42 C47 C46 -1.2(4) . . . . ?
C41 C42 C47 C46 178.6(2) . . . . ?
N6 N5 C51 C52 -42.0(3) . . . . ?
C2 N5 C51 C52 86.4(3) . . . . ?
N6 N5 C51 C56 135.9(2) . . . . ?
C2 N5 C51 C56 -95.7(3) . . . . ?
C56 C51 C52 C53 2.8(4) . . . . ?
N5 C51 C52 C53 -179.3(3) . . . . ?
C51 C52 C53 C54 -0.5(5) . . . . ?
C52 C53 C54 C55 -0.6(5) . . . . ?
C53 C54 C55 C56 -0.5(5) . . . . ?
C52 C51 C56 C55 -3.9(4) . . . . ?
N5 C51 C56 C55 178.2(2) . . . . ?
C54 C55 C56 C51 2.8(4) . . . . ?

_refine_diff_density_max         0.303
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.067


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: EA, DCM'
