# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_lbn
_database_code_depnum_ccdc_archive 'CCDC 1858076'
_audit_update_record             
;
2018-07-25 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            DPAc-4PyPM
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H32 N4'
_chemical_formula_weight         640.76

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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3671(2)
_cell_length_b                   10.36880(10)
_cell_length_c                   18.1087(3)
_cell_angle_alpha                98.1520(10)
_cell_angle_beta                 91.5310(10)
_cell_angle_gamma                109.2750(10)
_cell_volume                     1638.36(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    1934
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      18.9

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16592
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         26.28
_reflns_number_total             6422
_reflns_number_gt                5862
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0920P)²+0.7027P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6422
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1514
_refine_ls_wR_factor_gt          0.1481
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4670(2) 0.0515(2) -0.10957(11) 0.0403(4) Uani 1 1 d . . .
H1A H 0.3964 0.0386 -0.0738 0.048 Uiso 1 1 calc R . .
C2 C 0.4552(2) -0.0562(2) -0.16717(12) 0.0447(4) Uani 1 1 d . . .
H2A H 0.3770 -0.1404 -0.1699 0.054 Uiso 1 1 calc R . .
C3 C 0.5601(2) -0.0379(2) -0.22038(10) 0.0389(4) Uani 1 1 d . . .
H3A H 0.5526 -0.1098 -0.2590 0.047 Uiso 1 1 calc R . .
C4 C 0.6755(2) 0.0869(2) -0.21627(10) 0.0397(4) Uani 1 1 d . . .
H4A H 0.7461 0.0988 -0.2521 0.048 Uiso 1 1 calc R . .
C5 C 0.68736(19) 0.1956(2) -0.15879(10) 0.0364(4) Uani 1 1 d . . .
H5A H 0.7652 0.2798 -0.1566 0.044 Uiso 1 1 calc R . .
C6 C 0.58247(18) 0.17792(19) -0.10460(9) 0.0308(4) Uani 1 1 d . . .
C7 C 0.59869(18) 0.29268(18) -0.04211(9) 0.0298(3) Uani 1 1 d . . .
C8 C 0.73190(18) 0.51398(18) 0.01423(8) 0.0293(3) Uani 1 1 d . . .
C9 C 0.86216(18) 0.64232(19) 0.01370(9) 0.0325(4) Uani 1 1 d . . .
C10 C 0.97192(19) 0.6459(2) -0.03699(10) 0.0363(4) Uani 1 1 d . . .
H10A H 0.9625 0.5670 -0.0711 0.044 Uiso 1 1 calc R . .
C11 C 1.0945(2) 0.7645(2) -0.03751(12) 0.0457(5) Uani 1 1 d . . .
H11A H 1.1665 0.7658 -0.0720 0.055 Uiso 1 1 calc R . .
C12 C 1.1093(3) 0.8812(3) 0.01352(14) 0.0601(6) Uani 1 1 d . . .
H12A H 1.1928 0.9608 0.0141 0.072 Uiso 1 1 calc R . .
C13 C 1.0007(3) 0.8802(3) 0.06397(15) 0.0644(6) Uani 1 1 d . . .
H13A H 1.0107 0.9599 0.0976 0.077 Uiso 1 1 calc R . .
C14 C 0.8771(2) 0.7614(2) 0.06464(11) 0.0485(5) Uani 1 1 d . . .
H14A H 0.8046 0.7610 0.0988 0.058 Uiso 1 1 calc R . .
C15 C 0.50169(15) 0.27444(15) 0.01371(8) 0.0212(3) Uani 1 1 d . . .
H15A H 0.4234 0.1911 0.0133 0.025 Uiso 1 1 calc R . .
C16 C 0.52423(16) 0.38283(16) 0.06975(8) 0.0228(3) Uani 1 1 d . . .
C17 C 0.42154(15) 0.36803(15) 0.13172(8) 0.0209(3) Uani 1 1 d . . .
C18 C 0.44385(16) 0.47946(15) 0.18629(8) 0.0237(3) Uani 1 1 d . . .
H18A H 0.5200 0.5631 0.1842 0.028 Uiso 1 1 calc R . .
C19 C 0.35215(18) 0.46540(17) 0.24385(9) 0.0307(4) Uani 1 1 d . . .
H19A H 0.3642 0.5409 0.2809 0.037 Uiso 1 1 calc R . .
C20 C 0.22217(18) 0.23108(16) 0.19041(9) 0.0271(3) Uani 1 1 d . . .
H20A H 0.1463 0.1468 0.1917 0.032 Uiso 1 1 calc R . .
C21 C 0.24135(16) 0.34002(15) 0.24782(8) 0.0217(3) Uani 1 1 d . . .
C22 C 0.19930(16) 0.30669(14) 0.37871(8) 0.0202(3) Uani 1 1 d . . .
C23 C 0.35383(16) 0.33547(15) 0.39671(8) 0.0242(3) Uani 1 1 d . . .
H23A H 0.4227 0.3599 0.3608 0.029 Uiso 1 1 calc R . .
C24 C 0.40457(16) 0.32769(15) 0.46791(9) 0.0257(3) Uani 1 1 d . . .
H24A H 0.5073 0.3456 0.4794 0.031 Uiso 1 1 calc R . .
C25 C 0.30310(17) 0.29337(15) 0.52217(8) 0.0256(3) Uani 1 1 d . . .
H25A H 0.3378 0.2920 0.5706 0.031 Uiso 1 1 calc R . .
C26 C 0.14910(16) 0.26103(15) 0.50355(8) 0.0231(3) Uani 1 1 d . . .
H26A H 0.0810 0.2369 0.5398 0.028 Uiso 1 1 calc R . .
C27 C 0.09441(15) 0.26393(14) 0.43188(8) 0.0195(3) Uani 1 1 d . . .
C28 C -0.07459(15) 0.20689(14) 0.40560(8) 0.0194(3) Uani 1 1 d . . .
C29 C -0.17100(15) 0.20248(14) 0.47323(8) 0.0197(3) Uani 1 1 d . . .
C30 C -0.16998(17) 0.32678(15) 0.51556(8) 0.0248(3) Uani 1 1 d . . .
H30A H -0.1147 0.4104 0.5011 0.030 Uiso 1 1 calc R . .
C31 C -0.25018(18) 0.32699(16) 0.57878(9) 0.0282(3) Uani 1 1 d . . .
H31A H -0.2479 0.4106 0.6063 0.034 Uiso 1 1 calc R . .
C32 C -0.33375(17) 0.20339(17) 0.60123(8) 0.0271(3) Uani 1 1 d . . .
H32A H -0.3885 0.2036 0.6433 0.032 Uiso 1 1 calc R . .
C33 C -0.33467(17) 0.07976(16) 0.56032(9) 0.0266(3) Uani 1 1 d . . .
H33A H -0.3895 -0.0036 0.5753 0.032 Uiso 1 1 calc R . .
C34 C -0.25393(16) 0.07945(15) 0.49683(8) 0.0225(3) Uani 1 1 d . . .
H34A H -0.2556 -0.0044 0.4698 0.027 Uiso 1 1 calc R . .
C35 C -0.11230(16) 0.05962(14) 0.35944(8) 0.0204(3) Uani 1 1 d . . .
C36 C -0.01593(16) -0.01702(15) 0.36030(8) 0.0236(3) Uani 1 1 d . . .
H36A H 0.0771 0.0211 0.3883 0.028 Uiso 1 1 calc R . .
C37 C -0.05642(18) -0.15036(15) 0.31986(9) 0.0268(3) Uani 1 1 d . . .
H37A H 0.0095 -0.2004 0.3210 0.032 Uiso 1 1 calc R . .
C38 C -0.19470(19) -0.20839(16) 0.27805(9) 0.0295(3) Uani 1 1 d . . .
H38A H -0.2220 -0.2973 0.2510 0.035 Uiso 1 1 calc R . .
C39 C -0.29212(19) -0.13304(17) 0.27673(9) 0.0317(4) Uani 1 1 d . . .
H39A H -0.3852 -0.1714 0.2488 0.038 Uiso 1 1 calc R . .
C40 C -0.25098(17) -0.00031(16) 0.31710(9) 0.0276(3) Uani 1 1 d . . .
H40A H -0.3172 0.0495 0.3159 0.033 Uiso 1 1 calc R . .
C41 C -0.10329(15) 0.29928(14) 0.35207(8) 0.0198(3) Uani 1 1 d . . .
C42 C -0.23667(17) 0.33024(15) 0.34648(8) 0.0252(3) Uani 1 1 d . . .
H42A H -0.3084 0.3039 0.3809 0.030 Uiso 1 1 calc R . .
C43 C -0.26463(18) 0.39965(17) 0.29046(9) 0.0292(3) Uani 1 1 d . . .
H43A H -0.3540 0.4199 0.2878 0.035 Uiso 1 1 calc R . .
C44 C -0.15874(18) 0.43843(16) 0.23868(9) 0.0274(3) Uani 1 1 d . . .
H44A H -0.1785 0.4824 0.2003 0.033 Uiso 1 1 calc R . .
C45 C -0.02365(17) 0.41196(15) 0.24392(8) 0.0239(3) Uani 1 1 d . . .
H45A H 0.0478 0.4395 0.2095 0.029 Uiso 1 1 calc R . .
C46 C 0.00558(16) 0.34378(14) 0.30089(8) 0.0201(3) Uani 1 1 d . . .
N1 N 0.71248(15) 0.41114(15) -0.04312(7) 0.0291(3) Uani 1 1 d . . .
N2 N 0.63912(15) 0.50346(15) 0.07187(8) 0.0307(3) Uani 1 1 d . . .
N3 N 0.31164(16) 0.24441(14) 0.13225(8) 0.0318(3) Uani 1 1 d . . .
N4 N 0.14423(13) 0.31962(13) 0.30784(7) 0.0213(3) Uani 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
C1 C6 1.386(3) . ?
C1 C2 1.389(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.381(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.376(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.394(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.395(2) . ?
C5 H5A 0.9300 . ?
C6 C7 1.486(2) . ?
C7 N1 1.337(2) . ?
C7 C15 1.369(2) . ?
C8 N1 1.340(2) . ?
C8 N2 1.3693(19) . ?
C8 C9 1.481(2) . ?
C9 C10 1.391(2) . ?
C9 C14 1.397(3) . ?
C10 C11 1.379(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.379(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.384(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.386(3) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.359(2) . ?
C15 H15A 0.9300 . ?
C16 N2 1.349(2) . ?
C16 C17 1.4891(19) . ?
C17 N3 1.355(2) . ?
C17 C18 1.364(2) . ?
C18 C19 1.362(2) . ?
C18 H18A 0.9300 . ?
C19 C21 1.383(2) . ?
C19 H19A 0.9300 . ?
C20 N3 1.3574(19) . ?
C20 C21 1.383(2) . ?
C20 H20A 0.9300 . ?
C21 N4 1.4299(17) . ?
C22 C23 1.397(2) . ?
C22 C27 1.4047(18) . ?
C22 N4 1.4108(18) . ?
C23 C24 1.384(2) . ?
C23 H23A 0.9300 . ?
C24 C25 1.386(2) . ?
C24 H24A 0.9300 . ?
C25 C26 1.389(2) . ?
C25 H25A 0.9300 . ?
C26 C27 1.390(2) . ?
C26 H26A 0.9300 . ?
C27 C28 1.5310(18) . ?
C28 C41 1.5327(19) . ?
C28 C29 1.5379(18) . ?
C28 C35 1.5561(18) . ?
C29 C34 1.390(2) . ?
C29 C30 1.400(2) . ?
C30 C31 1.386(2) . ?
C30 H30A 0.9300 . ?
C31 C32 1.387(2) . ?
C31 H31A 0.9300 . ?
C32 C33 1.384(2) . ?
C32 H32A 0.9300 . ?
C33 C34 1.393(2) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C36 1.387(2) . ?
C35 C40 1.393(2) . ?
C36 C37 1.394(2) . ?
C36 H36A 0.9300 . ?
C37 C38 1.384(2) . ?
C37 H37A 0.9300 . ?
C38 C39 1.385(2) . ?
C38 H38A 0.9300 . ?
C39 C40 1.388(2) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 C42 1.3934(19) . ?
C41 C46 1.4046(19) . ?
C42 C43 1.390(2) . ?
C42 H42A 0.9300 . ?
C43 C44 1.385(2) . ?
C43 H43A 0.9300 . ?
C44 C45 1.384(2) . ?
C44 H44A 0.9300 . ?
C45 C46 1.399(2) . ?
C45 H45A 0.9300 . ?
C46 N4 1.4073(18) . ?

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
C6 C1 C2 121.01(17) . . ?
C6 C1 H1A 119.5 . . ?
C2 C1 H1A 119.5 . . ?
C3 C2 C1 119.80(19) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C4 C3 C2 119.97(17) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 120.46(17) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C4 C5 C6 120.02(17) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C1 C6 C5 118.74(16) . . ?
C1 C6 C7 121.51(15) . . ?
C5 C6 C7 119.73(16) . . ?
N1 C7 C15 122.75(15) . . ?
N1 C7 C6 116.81(14) . . ?
C15 C7 C6 120.43(15) . . ?
N1 C8 N2 122.99(15) . . ?
N1 C8 C9 116.75(14) . . ?
N2 C8 C9 120.25(15) . . ?
C10 C9 C14 119.06(17) . . ?
C10 C9 C8 120.63(16) . . ?
C14 C9 C8 120.31(16) . . ?
C11 C10 C9 121.10(19) . . ?
C11 C10 H10A 119.4 . . ?
C9 C10 H10A 119.4 . . ?
C12 C11 C10 119.49(19) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C11 C12 C13 120.3(2) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C13 C14 C9 119.6(2) . . ?
C13 C14 H14A 120.2 . . ?
C9 C14 H14A 120.2 . . ?
C16 C15 C7 117.44(14) . . ?
C16 C15 H15A 121.3 . . ?
C7 C15 H15A 121.3 . . ?
N2 C16 C15 121.96(14) . . ?
N2 C16 C17 118.61(13) . . ?
C15 C16 C17 119.42(13) . . ?
N3 C17 C18 122.78(13) . . ?
N3 C17 C16 118.86(13) . . ?
C18 C17 C16 118.35(13) . . ?
C19 C18 C17 118.50(14) . . ?
C19 C18 H18A 120.8 . . ?
C17 C18 H18A 120.8 . . ?
C18 C19 C21 120.71(14) . . ?
C18 C19 H19A 119.6 . . ?
C21 C19 H19A 119.6 . . ?
N3 C20 C21 121.43(14) . . ?
N3 C20 H20A 119.3 . . ?
C21 C20 H20A 119.3 . . ?
C19 C21 C20 118.34(13) . . ?
C19 C21 N4 122.72(13) . . ?
C20 C21 N4 118.93(13) . . ?
C23 C22 C27 119.98(13) . . ?
C23 C22 N4 121.70(12) . . ?
C27 C22 N4 118.31(12) . . ?
C24 C23 C22 120.13(13) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C25 120.40(13) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C24 C25 C26 119.34(13) . . ?
C24 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
C25 C26 C27 121.50(13) . . ?
C25 C26 H26A 119.2 . . ?
C27 C26 H26A 119.2 . . ?
C26 C27 C22 118.48(12) . . ?
C26 C27 C28 122.97(12) . . ?
C22 C27 C28 118.16(12) . . ?
C27 C28 C41 107.55(11) . . ?
C27 C28 C29 110.21(11) . . ?
C41 C28 C29 112.29(11) . . ?
C27 C28 C35 109.12(11) . . ?
C41 C28 C35 106.89(11) . . ?
C29 C28 C35 110.66(11) . . ?
C34 C29 C30 117.98(13) . . ?
C34 C29 C28 122.60(12) . . ?
C30 C29 C28 119.33(12) . . ?
C31 C30 C29 120.96(13) . . ?
C31 C30 H30A 119.5 . . ?
C29 C30 H30A 119.5 . . ?
C30 C31 C32 120.43(14) . . ?
C30 C31 H31A 119.8 . . ?
C32 C31 H31A 119.8 . . ?
C33 C32 C31 119.23(14) . . ?
C33 C32 H32A 120.4 . . ?
C31 C32 H32A 120.4 . . ?
C32 C33 C34 120.37(14) . . ?
C32 C33 H33A 119.8 . . ?
C34 C33 H33A 119.8 . . ?
C29 C34 C33 121.01(13) . . ?
C29 C34 H34A 119.5 . . ?
C33 C34 H34A 119.5 . . ?
C36 C35 C40 118.19(13) . . ?
C36 C35 C28 122.94(13) . . ?
C40 C35 C28 118.84(12) . . ?
C35 C36 C37 121.00(14) . . ?
C35 C36 H36A 119.5 . . ?
C37 C36 H36A 119.5 . . ?
C38 C37 C36 120.08(14) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C37 C38 C39 119.53(14) . . ?
C37 C38 H38A 120.2 . . ?
C39 C38 H38A 120.2 . . ?
C38 C39 C40 120.06(15) . . ?
C38 C39 H39A 120.0 . . ?
C40 C39 H39A 120.0 . . ?
C39 C40 C35 121.14(14) . . ?
C39 C40 H40A 119.4 . . ?
C35 C40 H40A 119.4 . . ?
C42 C41 C46 118.35(13) . . ?
C42 C41 C28 123.86(12) . . ?
C46 C41 C28 117.49(12) . . ?
C43 C42 C41 121.34(14) . . ?
C43 C42 H42A 119.3 . . ?
C41 C42 H42A 119.3 . . ?
C44 C43 C42 119.69(14) . . ?
C44 C43 H43A 120.2 . . ?
C42 C43 H43A 120.2 . . ?
C45 C44 C43 120.22(13) . . ?
C45 C44 H44A 119.9 . . ?
C43 C44 H44A 119.9 . . ?
C44 C45 C46 120.14(13) . . ?
C44 C45 H45A 119.9 . . ?
C46 C45 H45A 119.9 . . ?
C45 C46 C41 120.19(13) . . ?
C45 C46 N4 120.54(12) . . ?
C41 C46 N4 119.27(12) . . ?
C7 N1 C8 117.52(13) . . ?
C16 N2 C8 117.32(14) . . ?
C17 N3 C20 118.20(13) . . ?
C46 N4 C22 119.14(11) . . ?
C46 N4 C21 118.78(11) . . ?
C22 N4 C21 120.54(11) . . ?

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
C6 C1 C2 C3 0.2(3) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
C2 C1 C6 C7 -178.34(16) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C4 C5 C6 C7 178.02(15) . . . . ?
C1 C6 C7 N1 -179.00(15) . . . . ?
C5 C6 C7 N1 2.6(2) . . . . ?
C1 C6 C7 C15 2.0(2) . . . . ?
C5 C6 C7 C15 -176.40(14) . . . . ?
N1 C8 C9 C10 -10.4(2) . . . . ?
N2 C8 C9 C10 168.71(14) . . . . ?
N1 C8 C9 C14 170.08(15) . . . . ?
N2 C8 C9 C14 -10.8(2) . . . . ?
C14 C9 C10 C11 0.1(3) . . . . ?
C8 C9 C10 C11 -179.39(15) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C10 C11 C12 C13 -1.3(3) . . . . ?
C11 C12 C13 C14 1.1(4) . . . . ?
C12 C13 C14 C9 -0.4(4) . . . . ?
C10 C9 C14 C13 -0.3(3) . . . . ?
C8 C9 C14 C13 179.25(19) . . . . ?
N1 C7 C15 C16 0.1(2) . . . . ?
C6 C7 C15 C16 179.02(13) . . . . ?
C7 C15 C16 N2 -1.3(2) . . . . ?
C7 C15 C16 C17 179.96(12) . . . . ?
N2 C16 C17 N3 -176.06(13) . . . . ?
C15 C16 C17 N3 2.7(2) . . . . ?
N2 C16 C17 C18 3.0(2) . . . . ?
C15 C16 C17 C18 -178.25(13) . . . . ?
N3 C17 C18 C19 0.3(2) . . . . ?
C16 C17 C18 C19 -178.66(13) . . . . ?
C17 C18 C19 C21 1.5(2) . . . . ?
C18 C19 C21 C20 -2.5(2) . . . . ?
C18 C19 C21 N4 178.86(14) . . . . ?
N3 C20 C21 C19 1.7(2) . . . . ?
N3 C20 C21 N4 -179.65(13) . . . . ?
C27 C22 C23 C24 -2.8(2) . . . . ?
N4 C22 C23 C24 177.09(13) . . . . ?
C22 C23 C24 C25 -1.0(2) . . . . ?
C23 C24 C25 C26 2.7(2) . . . . ?
C24 C25 C26 C27 -0.8(2) . . . . ?
C25 C26 C27 C22 -2.9(2) . . . . ?
C25 C26 C27 C28 169.79(13) . . . . ?
C23 C22 C27 C26 4.6(2) . . . . ?
N4 C22 C27 C26 -175.25(12) . . . . ?
C23 C22 C27 C28 -168.39(13) . . . . ?
N4 C22 C27 C28 11.75(18) . . . . ?
C26 C27 C28 C41 145.06(13) . . . . ?
C22 C27 C28 C41 -42.27(16) . . . . ?
C26 C27 C28 C29 22.36(18) . . . . ?
C22 C27 C28 C29 -164.98(12) . . . . ?
C26 C27 C28 C35 -99.34(15) . . . . ?
C22 C27 C28 C35 73.32(15) . . . . ?
C27 C28 C29 C34 -108.16(14) . . . . ?
C41 C28 C29 C34 131.97(14) . . . . ?
C35 C28 C29 C34 12.62(18) . . . . ?
C27 C28 C29 C30 68.39(16) . . . . ?
C41 C28 C29 C30 -51.49(17) . . . . ?
C35 C28 C29 C30 -170.83(12) . . . . ?
C34 C29 C30 C31 -0.5(2) . . . . ?
C28 C29 C30 C31 -177.17(13) . . . . ?
C29 C30 C31 C32 -0.2(2) . . . . ?
C30 C31 C32 C33 0.8(2) . . . . ?
C31 C32 C33 C34 -0.7(2) . . . . ?
C30 C29 C34 C33 0.6(2) . . . . ?
C28 C29 C34 C33 177.14(13) . . . . ?
C32 C33 C34 C29 0.0(2) . . . . ?
C27 C28 C35 C36 15.31(18) . . . . ?
C41 C28 C35 C36 131.33(13) . . . . ?
C29 C28 C35 C36 -106.12(15) . . . . ?
C27 C28 C35 C40 -166.80(13) . . . . ?
C41 C28 C35 C40 -50.79(16) . . . . ?
C29 C28 C35 C40 71.76(16) . . . . ?
C40 C35 C36 C37 0.1(2) . . . . ?
C28 C35 C36 C37 177.98(13) . . . . ?
C35 C36 C37 C38 -0.1(2) . . . . ?
C36 C37 C38 C39 0.0(2) . . . . ?
C37 C38 C39 C40 0.0(2) . . . . ?
C38 C39 C40 C35 0.0(3) . . . . ?
C36 C35 C40 C39 -0.1(2) . . . . ?
C28 C35 C40 C39 -178.04(14) . . . . ?
C27 C28 C41 C42 -145.66(13) . . . . ?
C29 C28 C41 C42 -24.24(18) . . . . ?
C35 C28 C41 C42 97.28(15) . . . . ?
C27 C28 C41 C46 40.75(16) . . . . ?
C29 C28 C41 C46 162.16(12) . . . . ?
C35 C28 C41 C46 -76.31(14) . . . . ?
C46 C41 C42 C43 2.0(2) . . . . ?
C28 C41 C42 C43 -171.59(14) . . . . ?
C41 C42 C43 C44 0.4(2) . . . . ?
C42 C43 C44 C45 -1.9(2) . . . . ?
C43 C44 C45 C46 1.1(2) . . . . ?
C44 C45 C46 C41 1.3(2) . . . . ?
C44 C45 C46 N4 -178.34(13) . . . . ?
C42 C41 C46 C45 -2.8(2) . . . . ?
C28 C41 C46 C45 171.15(12) . . . . ?
C42 C41 C46 N4 176.88(12) . . . . ?
C28 C41 C46 N4 -9.16(18) . . . . ?
C15 C7 N1 C8 1.3(2) . . . . ?
C6 C7 N1 C8 -177.70(13) . . . . ?
N2 C8 N1 C7 -1.5(2) . . . . ?
C9 C8 N1 C7 177.61(13) . . . . ?
C15 C16 N2 C8 1.1(2) . . . . ?
C17 C16 N2 C8 179.86(12) . . . . ?
N1 C8 N2 C16 0.3(2) . . . . ?
C9 C8 N2 C16 -178.74(13) . . . . ?
C18 C17 N3 C20 -1.2(2) . . . . ?
C16 C17 N3 C20 177.82(13) . . . . ?
C21 C20 N3 C17 0.1(2) . . . . ?
C45 C46 N4 C22 153.46(13) . . . . ?
C41 C46 N4 C22 -26.23(18) . . . . ?
C45 C46 N4 C21 -12.48(19) . . . . ?
C41 C46 N4 C21 167.84(12) . . . . ?
C23 C22 N4 C46 -155.05(13) . . . . ?
C27 C22 N4 C46 24.82(18) . . . . ?
C23 C22 N4 C21 10.6(2) . . . . ?
C27 C22 N4 C21 -169.50(12) . . . . ?
C19 C21 N4 C46 90.35(17) . . . . ?
C20 C21 N4 C46 -88.28(16) . . . . ?
C19 C21 N4 C22 -75.39(18) . . . . ?
C20 C21 N4 C22 105.99(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        26.28
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.072
####################################################################### 
# 
# 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_20170929-5
_database_code_depnum_ccdc_archive 'CCDC 1858077'
_audit_update_record             
;
2018-07-25 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
_audit_creation_date             2017-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            DPAc-6PyPM
_chemical_name_systematic        DPAc-6PyPM
_chemical_formula_moiety         'C46 H32 N4'
_chemical_formula_sum            'C46 H32 N4'
_chemical_formula_weight         640.75
_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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.36291(19)
_cell_length_b                   10.3424(3)
_cell_length_c                   18.1892(5)
_cell_angle_alpha                97.675(2)
_cell_angle_beta                 91.130(2)
_cell_angle_gamma                109.359(2)
_cell_volume                     1643.03(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    100.01(13)
_cell_measurement_theta_max      73.7190
_cell_measurement_theta_min      4.8610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17289
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.051
_diffrn_reflns_theta_min         2.457
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  29.00   0.50    0.50    --    0.00 -82.00 120.00  120
  2  ω    -31.00  24.00   0.50    0.50    --    0.00 -82.00-120.00  110
  3  ω    -27.00  29.00   0.50    0.50    --    0.00 -82.00 -60.00  112
  4  ω    -45.00  12.00   0.50    0.50    --    0.00 -77.00-180.00  114
  5  ω     -7.00  22.00   0.50    0.50    --    0.00 -82.00  30.00   58
  6  ω      5.00  94.00   0.50    0.50    --   94.60 -61.00-120.00  178
  7  ω      5.00  59.00   0.50    0.50    --   94.60 -61.00 120.00  108
  8  ω     13.00  98.00   0.50    0.50    --   94.60 -82.00-120.00  170
  9  ω     83.00 108.00   0.50    0.50    --   94.60 -82.00 -90.00   50
 10  ω     79.00 115.00   0.50    0.50    --   94.60 -61.00 -30.00   72
 11  ω     13.00  65.00   0.50    0.50    --   94.60 -61.00-180.00  104
 12  ω      6.00 126.00   0.50    0.50    --   94.60 -82.00 -30.00  240
 13  ω      6.00  76.00   0.50    0.50    --   94.60 -61.00 -30.00  140
 14  ω     96.00 126.00   0.50    0.50    --   94.60 -82.00  30.00   60
 15  ω     98.00 183.00   0.50    0.50    --   94.60  30.00-180.00  170
 16  ω     37.00 116.00   0.50    0.50    --   94.60 -82.00 120.00  158
 17  ω     49.00  75.00   0.50    0.50    --   94.60 -82.00-180.00   52
 18  ω     88.00 113.00   0.50    0.50    --   94.60 -82.00-180.00   50
 19  ω     88.00 115.00   0.50    0.50    --   94.60  82.00  60.00   54
 20  ω    123.00 158.00   0.50    0.50    --   94.60  82.00  60.00   70
 21  ω      6.00 108.00   0.50    0.50    --   94.60 -30.00 -30.00  204
 22  ω     93.00 141.00   0.50    0.50    --   94.60  82.00 -90.00   96
 23  ω      5.00 108.00   0.50    0.50    --   94.60 -30.00  60.00  206
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0466444000
_diffrn_orient_matrix_UB_12      0.0021615000
_diffrn_orient_matrix_UB_13      0.0819730000
_diffrn_orient_matrix_UB_21      0.1636295000
_diffrn_orient_matrix_UB_22      0.0180273000
_diffrn_orient_matrix_UB_23      -0.0205403000
_diffrn_orient_matrix_UB_31      0.0400988000
_diffrn_orient_matrix_UB_32      0.1586167000
_diffrn_orient_matrix_UB_33      0.0140225000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5813
_reflns_number_total             6446
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         6446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      1.057
_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)+(0.0762P)²+1.1835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1667
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_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 0.85439(17) 0.67181(17) 0.19003(8) 0.0294(3) Uani 1 1 d . . . . .
C2 C 0.7579(2) 0.6549(2) 0.25101(10) 0.0273(4) Uani 1 1 d . . . . .
N3 N 0.28214(18) 0.59528(18) 0.54625(9) 0.0335(4) Uani 1 1 d . . . . .
C4 C 1.17203(19) 0.79812(18) 0.02666(10) 0.0248(4) Uani 1 1 d . . . . .
C5 C 1.2547(2) 0.9230(2) 0.00404(11) 0.0303(4) Uani 1 1 d . . . . .
C6 C 0.5746(2) 0.6321(2) 0.37054(10) 0.0302(4) Uani 1 1 d . . . . .
C7 C 1.07367(19) 0.79013(18) 0.09338(10) 0.0249(4) Uani 1 1 d . . . . .
C8 C 0.4969(2) 0.7277(3) 0.48922(11) 0.0342(5) Uani 1 1 d . . . . .
N9 N 0.3560(2) 0.5033(2) 0.43184(10) 0.0416(4) Uani 1 1 d . . . . .
C10 C 0.90523(19) 0.73089(18) 0.06705(10) 0.0243(4) Uani 1 1 d . . . . .
C11 C 1.1739(2) 0.6761(2) -0.01585(11) 0.0304(4) Uani 1 1 d . . . . .
C12 C 1.2567(2) 0.6792(2) -0.07838(11) 0.0347(4) Uani 1 1 d . . . . .
C13 C 0.8002(2) 0.68677(18) 0.12010(10) 0.0261(4) Uani 1 1 d . . . . .
C14 C 0.7778(2) 0.7684(2) 0.30452(12) 0.0354(4) Uani 1 1 d . . . . .
C15 C 1.1064(2) 0.93538(19) 0.13960(10) 0.0287(4) Uani 1 1 d . . . . .
C16 C 1.1033(2) 0.69670(18) 0.14640(10) 0.0249(4) Uani 1 1 d . . . . .
C17 C 1.0105(2) 1.01195(19) 0.13590(11) 0.0291(4) Uani 1 1 d . . . . .
C18 C 1.0439(2) 1.1424(2) 0.17788(11) 0.0354(4) Uani 1 1 d . . . . .
C19 C 0.3986(2) 0.7125(2) 0.54528(11) 0.0356(5) Uani 1 1 d . . . . .
C20 C 0.4173(2) 0.8268(2) 0.60740(12) 0.0368(5) Uani 1 1 d . . . . .
C21 C 1.3378(2) 0.9259(2) -0.05893(12) 0.0365(5) Uani 1 1 d . . . . .
C22 C 0.6866(2) 0.7565(2) 0.36399(12) 0.0378(5) Uani 1 1 d . . . . .
C23 C 1.2388(2) 0.6689(2) 0.15270(11) 0.0303(4) Uani 1 1 d . . . . .
C24 C 0.6497(2) 0.5290(2) 0.25770(11) 0.0340(4) Uani 1 1 d . . . . .
C25 C 0.8511(2) 0.73472(19) -0.00413(10) 0.0275(4) Uani 1 1 d . . . . .
C26 C 0.2637(2) 0.4938(2) 0.48945(11) 0.0362(5) Uani 1 1 d . . . . .
C27 C 0.5582(2) 0.5177(2) 0.31734(11) 0.0344(4) Uani 1 1 d . . . . .
C28 C 0.4734(2) 0.6216(2) 0.43317(11) 0.0347(4) Uani 1 1 d . . . . .
C29 C 0.5953(2) 0.6676(2) 0.03209(11) 0.0324(4) Uani 1 1 d . . . . .
C30 C 0.9940(2) 0.64990(19) 0.19736(10) 0.0269(4) Uani 1 1 d . . . . .
C31 C 1.0244(2) 0.5830(2) 0.25442(11) 0.0319(4) Uani 1 1 d . . . . .
C32 C 0.3137(3) 0.8116(3) 0.66216(12) 0.0408(5) Uani 1 1 d . . . . .
C33 C 1.2679(2) 0.6012(2) 0.20917(12) 0.0350(4) Uani 1 1 d . . . . .
C34 C 0.6970(2) 0.7025(2) -0.02235(11) 0.0310(4) Uani 1 1 d . . . . .
C35 C 1.3399(2) 0.8048(2) -0.09964(12) 0.0362(4) Uani 1 1 d . . . . .
C36 C 1.1620(2) 0.5608(2) 0.26073(11) 0.0344(4) Uani 1 1 d . . . . .
C37 C 0.4507(3) 1.0418(3) 0.72006(13) 0.0435(5) Uani 1 1 d . . . . .
N38 N 0.5353(2) 0.9474(2) 0.60910(11) 0.0478(5) Uani 1 1 d . . . . .
C39 C 0.1340(3) 0.3650(2) 0.49013(12) 0.0406(5) Uani 1 1 d . . . . .
C40 C 0.6457(2) 0.6579(2) 0.10260(11) 0.0316(4) Uani 1 1 d . . . . .
C41 C 0.3309(3) 0.9208(3) 0.71839(13) 0.0444(5) Uani 1 1 d . . . . .
C42 C 0.0285(3) 0.3590(3) 0.54358(13) 0.0439(5) Uani 1 1 d . . . . .
C43 C 0.1173(3) 0.2502(3) 0.43822(14) 0.0500(6) Uani 1 1 d . . . . .
C44 C 0.5510(3) 1.0520(3) 0.66434(14) 0.0478(5) Uani 1 1 d . . . . .
C45 C 1.1795(3) 1.2008(3) 0.22232(14) 0.0510(6) Uani 1 1 d . . . . .
C46 C 1.2439(3) 0.9971(2) 0.18264(14) 0.0490(6) Uani 1 1 d . . . . .
C47 C -0.0913(3) 0.2379(3) 0.54472(16) 0.0550(6) Uani 1 1 d . . . . .
C48 C 1.2818(3) 1.1291(3) 0.22346(15) 0.0562(7) Uani 1 1 d . . . . .
C49 C -0.1055(4) 0.1242(3) 0.49275(19) 0.0672(8) Uani 1 1 d . . . . .
C50 C -0.0002(4) 0.1316(3) 0.43946(18) 0.0687(8) Uani 1 1 d . . . . .
H17 H 0.922(3) 0.978(3) 0.1010(14) 0.043(6) Uiso 1 1 d . . . . .
H34 H 0.661(3) 0.708(2) -0.0729(14) 0.039(6) Uiso 1 1 d . . . . .
H33 H 1.364(3) 0.588(3) 0.2143(14) 0.049(7) Uiso 1 1 d . . . . .
H29 H 0.487(3) 0.647(2) 0.0198(13) 0.037(6) Uiso 1 1 d . . . . .
H23 H 1.316(3) 0.701(2) 0.1179(14) 0.040(6) Uiso 1 1 d . . . . .
H27 H 0.477(3) 0.429(3) 0.3213(13) 0.042(6) Uiso 1 1 d . . . . .
H11 H 1.122(3) 0.586(2) -0.0023(13) 0.036(6) Uiso 1 1 d . . . . .
H47 H -0.167(3) 0.233(3) 0.5819(17) 0.060(8) Uiso 1 1 d . . . . .
H31 H 0.945(3) 0.550(2) 0.2876(13) 0.038(6) Uiso 1 1 d . . . . .
H35 H 1.402(3) 0.804(3) -0.1453(15) 0.052(7) Uiso 1 1 d . . . . .
H25 H 0.920(3) 0.763(2) -0.0417(13) 0.036(6) Uiso 1 1 d . . . . .
H18 H 0.976(3) 1.198(3) 0.1748(14) 0.044(6) Uiso 1 1 d . . . . .
H40 H 0.574(3) 0.632(2) 0.1423(13) 0.035(6) Uiso 1 1 d . . . . .
H32 H 0.234(3) 0.727(3) 0.6588(15) 0.051(7) Uiso 1 1 d . . . . .
H21 H 1.394(3) 1.014(3) -0.0732(15) 0.050(7) Uiso 1 1 d . . . . .
H14 H 0.855(3) 0.859(3) 0.3017(14) 0.050(7) Uiso 1 1 d . . . . .
H12 H 1.252(3) 0.585(3) -0.1049(14) 0.045(7) Uiso 1 1 d . . . . .
H24 H 0.640(3) 0.446(3) 0.2241(14) 0.046(7) Uiso 1 1 d . . . . .
H42 H 0.043(3) 0.445(3) 0.5815(15) 0.048(7) Uiso 1 1 d . . . . .
H36 H 1.182(3) 0.514(3) 0.3006(14) 0.046(7) Uiso 1 1 d . . . . .
H45 H 1.203(3) 1.295(3) 0.2534(17) 0.071(9) Uiso 1 1 d . . . . .
H22 H 0.703(3) 0.842(3) 0.3983(16) 0.060(8) Uiso 1 1 d . . . . .
H44 H 0.642(3) 1.147(3) 0.6634(17) 0.068(9) Uiso 1 1 d . . . . .
H41 H 0.257(3) 0.912(3) 0.7558(17) 0.064(8) Uiso 1 1 d . . . . .
H46 H 1.328(3) 0.942(3) 0.1814(15) 0.059(8) Uiso 1 1 d . . . . .
H48 H 1.398(4) 1.181(3) 0.2566(18) 0.078(9) Uiso 1 1 d . . . . .
H50 H -0.008(4) 0.049(4) 0.4041(19) 0.076(10) Uiso 1 1 d . . . . .
H5 H 1.256(3) 1.008(2) 0.0322(13) 0.034(6) Uiso 1 1 d . . . . .
H37 H 0.471(3) 1.126(3) 0.7605(16) 0.061(8) Uiso 1 1 d . . . . .
H49 H -0.184(4) 0.043(4) 0.4916(19) 0.082(10) Uiso 1 1 d . . . . .
H8 H 0.553(5) 0.792(4) 0.494(2) 0.111(16) Uiso 1 1 d . . . . .
H43 H 0.191(5) 0.256(5) 0.405(3) 0.127(16) 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 C2 1.436(2) . ?
N1 C13 1.407(2) . ?
N1 C30 1.406(2) . ?
C2 C14 1.380(3) . ?
C2 C24 1.381(3) . ?
N3 C19 1.338(3) . ?
N3 C26 1.335(3) . ?
C4 C5 1.388(3) . ?
C4 C7 1.532(2) . ?
C4 C11 1.395(3) . ?
C5 C21 1.395(3) . ?
C6 C22 1.386(3) . ?
C6 C27 1.389(3) . ?
C6 C28 1.488(3) . ?
C7 C10 1.531(2) . ?
C7 C15 1.551(2) . ?
C7 C16 1.535(2) . ?
C8 C19 1.377(3) . ?
C8 C28 1.350(3) . ?
N9 C26 1.365(3) . ?
N9 C28 1.344(3) . ?
C10 C13 1.402(2) . ?
C10 C25 1.391(2) . ?
C11 C12 1.387(3) . ?
C12 C35 1.385(3) . ?
C13 C40 1.398(3) . ?
C14 C22 1.384(3) . ?
C15 C17 1.386(3) . ?
C15 C46 1.399(3) . ?
C16 C23 1.396(2) . ?
C16 C30 1.403(2) . ?
C17 C18 1.391(3) . ?
C18 C45 1.397(3) . ?
C19 C20 1.484(3) . ?
C20 C32 1.392(3) . ?
C20 N38 1.361(3) . ?
C21 C35 1.373(3) . ?
C23 C33 1.389(3) . ?
C24 C27 1.389(3) . ?
C25 C34 1.391(3) . ?
C26 C39 1.477(3) . ?
C29 C34 1.387(3) . ?
C29 C40 1.385(3) . ?
C30 C31 1.396(3) . ?
C31 C36 1.387(3) . ?
C32 C41 1.382(3) . ?
C33 C36 1.380(3) . ?
C37 C41 1.372(3) . ?
C37 C44 1.386(3) . ?
N38 C44 1.342(3) . ?
C39 C42 1.392(3) . ?
C39 C43 1.378(3) . ?
C42 C47 1.381(3) . ?
C43 C50 1.352(4) . ?
C45 C48 1.393(4) . ?
C46 C48 1.393(3) . ?
C47 C49 1.374(4) . ?
C49 C50 1.387(5) . ?

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
C13 N1 C2 120.55(14) . . ?
C30 N1 C2 118.86(15) . . ?
C30 N1 C13 119.73(15) . . ?
C14 C2 N1 118.00(17) . . ?
C14 C2 C24 120.04(17) . . ?
C24 C2 N1 121.95(17) . . ?
C26 N3 C19 116.88(17) . . ?
C5 C4 C7 122.49(16) . . ?
C5 C4 C11 117.90(17) . . ?
C11 C4 C7 119.53(16) . . ?
C4 C5 C21 120.87(18) . . ?
C22 C6 C27 118.71(17) . . ?
C22 C6 C28 120.63(18) . . ?
C27 C6 C28 120.66(19) . . ?
C4 C7 C15 111.08(14) . . ?
C4 C7 C16 112.12(14) . . ?
C10 C7 C4 110.31(14) . . ?
C10 C7 C15 108.80(14) . . ?
C10 C7 C16 107.49(14) . . ?
C16 C7 C15 106.88(14) . . ?
C28 C8 C19 118.9(2) . . ?
C28 N9 C26 117.68(19) . . ?
C13 C10 C7 117.80(15) . . ?
C25 C10 C7 123.16(15) . . ?
C25 C10 C13 118.54(16) . . ?
C12 C11 C4 121.12(18) . . ?
C35 C12 C11 120.18(19) . . ?
C10 C13 N1 118.39(15) . . ?
C40 C13 N1 121.72(16) . . ?
C40 C13 C10 119.89(16) . . ?
C2 C14 C22 119.79(19) . . ?
C17 C15 C7 122.80(17) . . ?
C17 C15 C46 118.04(18) . . ?
C46 C15 C7 118.98(17) . . ?
C23 C16 C7 124.02(16) . . ?
C23 C16 C30 118.16(16) . . ?
C30 C16 C7 117.39(15) . . ?
C15 C17 C18 121.25(19) . . ?
C17 C18 C45 119.87(19) . . ?
N3 C19 C8 121.9(2) . . ?
N3 C19 C20 117.03(17) . . ?
C8 C19 C20 121.1(2) . . ?
C32 C20 C19 120.35(19) . . ?
N38 C20 C19 119.02(19) . . ?
N38 C20 C32 120.6(2) . . ?
C35 C21 C5 120.49(18) . . ?
C14 C22 C6 120.97(19) . . ?
C33 C23 C16 121.36(18) . . ?
C2 C24 C27 119.97(18) . . ?
C34 C25 C10 121.61(17) . . ?
N3 C26 N9 123.9(2) . . ?
N3 C26 C39 116.84(18) . . ?
N9 C26 C39 119.21(19) . . ?
C6 C27 C24 120.48(19) . . ?
C8 C28 C6 121.42(19) . . ?
N9 C28 C6 117.83(19) . . ?
N9 C28 C8 120.74(18) . . ?
C40 C29 C34 120.41(17) . . ?
C16 C30 N1 118.99(16) . . ?
C31 C30 N1 120.79(16) . . ?
C31 C30 C16 120.22(16) . . ?
C36 C31 C30 120.30(18) . . ?
C41 C32 C20 119.4(2) . . ?
C36 C33 C23 119.83(18) . . ?
C29 C34 C25 119.10(17) . . ?
C21 C35 C12 119.42(18) . . ?
C33 C36 C31 120.05(18) . . ?
C41 C37 C44 118.8(2) . . ?
C44 N38 C20 119.3(2) . . ?
C42 C39 C26 120.0(2) . . ?
C43 C39 C26 120.3(2) . . ?
C43 C39 C42 119.7(2) . . ?
C29 C40 C13 120.26(17) . . ?
C37 C41 C32 119.7(2) . . ?
C47 C42 C39 119.9(2) . . ?
C50 C43 C39 120.3(3) . . ?
N38 C44 C37 122.2(2) . . ?
C48 C45 C18 119.8(2) . . ?
C48 C46 C15 121.6(2) . . ?
C49 C47 C42 119.5(3) . . ?
C46 C48 C45 119.2(2) . . ?
C47 C49 C50 120.1(3) . . ?
C43 C50 C49 120.5(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.091
_oxdiff_exptl_absorpt_empirical_full_min 0.420
