#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/23/1512309.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1512309
loop_
_publ_author_name
'Leung, Man-kit'
'Hsieh, Yu-Hsuan'
'Kuo, Ting-Yi'
'Chou, Pi-Tai'
'Lee, Jiun-Haw'
'Chiu, Tien-Lung'
'Chen, Hsin-Jen'
_publ_section_title
;
 Novel Ambipolar Orthogonal Donor--Acceptor Host for Blue Organic Light
 Emitting Diodes
;
_journal_issue                   18
_journal_name_full               'Organic Letters'
_journal_page_first              4694
_journal_paper_doi               10.1021/ol402001v
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C44 H29 N5'
_chemical_formula_weight         627.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   22.3172(9)
_cell_length_b                   27.4649(9)
_cell_length_c                   15.9655(9)
_cell_measurement_reflns_used    11536
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      74.6390
_cell_measurement_theta_min      3.2040
_cell_volume                     9785.9(8)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23508
_diffrn_reflns_theta_full        67.98
_diffrn_reflns_theta_max         67.98
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.128
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.5(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         7463
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0668P)²+0.7425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1029
_reflns_number_gt                6872
_reflns_number_total             7463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol402001v_si_004.cif
_cod_data_source_block           ic16188
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Aba2
_cod_database_code               1512309
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'
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
N1 N 0.02184(6) 0.16272(5) 0.39172(11) 0.0458(3) Uani 1 1 d .
N2 N 0.02554(8) 0.19332(6) 0.26454(12) 0.0578(4) Uani 1 1 d .
N3 N 0.05616(8) 0.14930(6) 0.26469(12) 0.0593(4) Uani 1 1 d .
N4 N -0.11516(7) 0.20370(5) 0.42315(13) 0.0580(4) Uani 1 1 d .
N5 N 0.14854(7) 0.13001(5) 0.46720(12) 0.0529(4) Uani 1 1 d .
C1 C 0.00541(8) 0.20039(6) 0.34056(13) 0.0483(4) Uani 1 1 d .
C2 C 0.05393(8) 0.13190(6) 0.34074(13) 0.0496(4) Uani 1 1 d .
C3 C 0.08289(8) 0.08640(6) 0.36934(14) 0.0527(4) Uani 1 1 d .
C4 C 0.06634(10) 0.04272(7) 0.33169(16) 0.0632(5) Uani 1 1 d .
H4A H 0.0396 0.0429 0.2871 0.076 Uiso 1 1 calc R
C5 C 0.08934(11) -0.00080(7) 0.3600(2) 0.0744(7) Uani 1 1 d .
H5A H 0.0781 -0.0298 0.3344 0.089 Uiso 1 1 calc R
C6 C 0.12898(11) -0.00140(7) 0.4263(2) 0.0753(7) Uani 1 1 d .
H6A H 0.1428 -0.0309 0.4472 0.090 Uiso 1 1 calc R
C7 C 0.14807(9) 0.04157(7) 0.46174(18) 0.0650(6) Uani 1 1 d .
H7A H 0.1759 0.0410 0.5051 0.078 Uiso 1 1 calc R
C8 C 0.12591(8) 0.08577(6) 0.43276(15) 0.0530(5) Uani 1 1 d .
C9 C 0.00641(7) 0.15486(6) 0.47808(13) 0.0471(4) Uani 1 1 d .
C10 C 0.01912(9) 0.19031(7) 0.53672(15) 0.0558(5) Uani 1 1 d .
H10A H 0.0380 0.2191 0.5208 0.067 Uiso 1 1 calc R
C11 C 0.00348(12) 0.18250(10) 0.61913(16) 0.0698(6) Uani 1 1 d .
H11A H 0.0115 0.2062 0.6591 0.084 Uiso 1 1 calc R
C12 C -0.02382(12) 0.13995(11) 0.64233(18) 0.0780(7) Uani 1 1 d .
H12A H -0.0344 0.1350 0.6980 0.094 Uiso 1 1 calc R
C13 C -0.03572(11) 0.10458(9) 0.5843(2) 0.0747(7) Uani 1 1 d .
H13A H -0.0536 0.0755 0.6008 0.090 Uiso 1 1 calc R
C14 C -0.02116(9) 0.11198(7) 0.50076(16) 0.0593(5) Uani 1 1 d .
H14A H -0.0299 0.0884 0.4608 0.071 Uiso 1 1 calc R
C15 C -0.02610(8) 0.24537(6) 0.36642(13) 0.0494(4) Uani 1 1 d .
C16 C 0.00268(9) 0.28924(7) 0.34953(15) 0.0568(5) Uani 1 1 d .
H16A H 0.0394 0.2889 0.3220 0.068 Uiso 1 1 calc R
C17 C -0.02210(10) 0.33296(7) 0.37270(18) 0.0679(6) Uani 1 1 d .
H17A H -0.0016 0.3619 0.3625 0.081 Uiso 1 1 calc R
C18 C -0.07766(10) 0.33390(7) 0.41128(18) 0.0673(6) Uani 1 1 d .
H18A H -0.0946 0.3634 0.4271 0.081 Uiso 1 1 calc R
C19 C -0.10765(10) 0.29120(7) 0.42613(16) 0.0617(5) Uani 1 1 d .
H19A H -0.1453 0.2920 0.4510 0.074 Uiso 1 1 calc R
C20 C -0.08220(8) 0.24667(6) 0.40431(14) 0.0514(4) Uani 1 1 d .
C21 C 0.15035(8) 0.14226(7) 0.55225(15) 0.0540(4) Uani 1 1 d .
C22 C 0.13161(10) 0.11613(8) 0.62167(17) 0.0661(5) Uani 1 1 d .
H22A H 0.1166 0.0847 0.6167 0.079 Uiso 1 1 calc R
C23 C 0.13619(11) 0.13890(11) 0.69890(19) 0.0800(7) Uani 1 1 d .
H23A H 0.1239 0.1222 0.7466 0.096 Uiso 1 1 calc R
C24 C 0.15841(13) 0.18554(12) 0.7073(2) 0.0874(8) Uani 1 1 d .
H24A H 0.1601 0.1999 0.7600 0.105 Uiso 1 1 calc R
C25 C 0.17803(11) 0.21083(10) 0.6383(2) 0.0776(7) Uani 1 1 d .
H25A H 0.1932 0.2422 0.6441 0.093 Uiso 1 1 calc R
C26 C 0.17506(8) 0.18916(7) 0.55999(17) 0.0593(5) Uani 1 1 d .
C27 C 0.19082(8) 0.20524(7) 0.47710(17) 0.0567(5) Uani 1 1 d .
C28 C 0.21803(9) 0.24710(8) 0.4458(2) 0.0730(7) Uani 1 1 d .
H28A H 0.2293 0.2722 0.4817 0.088 Uiso 1 1 calc R
C29 C 0.22799(10) 0.25075(9) 0.3613(2) 0.0832(8) Uani 1 1 d .
H29A H 0.2456 0.2788 0.3397 0.100 Uiso 1 1 calc R
C30 C 0.21213(10) 0.21325(10) 0.3077(2) 0.0803(7) Uani 1 1 d .
H30A H 0.2195 0.2166 0.2507 0.096 Uiso 1 1 calc R
C31 C 0.18553(9) 0.17077(8) 0.33659(18) 0.0666(6) Uani 1 1 d .
H31A H 0.1758 0.1454 0.3004 0.080 Uiso 1 1 calc R
C32 C 0.17418(8) 0.16790(6) 0.42125(15) 0.0531(5) Uani 1 1 d .
C33 C -0.14169(9) 0.19439(8) 0.50041(18) 0.0692(7) Uani 1 1 d .
C34 C -0.13409(13) 0.21861(11) 0.5764(2) 0.0858(8) Uani 1 1 d .
H34A H -0.1091 0.2456 0.5810 0.103 Uiso 1 1 calc R
C35 C -0.16522(18) 0.20077(16) 0.6444(3) 0.1190(14) Uani 1 1 d .
H35A H -0.1614 0.2163 0.6960 0.143 Uiso 1 1 calc R
C36 C -0.20211(18) 0.16023(19) 0.6378(3) 0.135(2) Uani 1 1 d .
H36A H -0.2222 0.1490 0.6850 0.162 Uiso 1 1 calc R
C37 C -0.20935(13) 0.13657(14) 0.5631(3) 0.1151(15) Uani 1 1 d .
H37A H -0.2344 0.1096 0.5594 0.138 Uiso 1 1 calc R
C38 C -0.17896(9) 0.15327(9) 0.4925(2) 0.0818(9) Uani 1 1 d .
C39 C -0.17585(9) 0.13767(7) 0.4067(2) 0.0744(8) Uani 1 1 d .
C40 C -0.20418(10) 0.10130(8) 0.3605(3) 0.0930(12) Uani 1 1 d .
H40A H -0.2312 0.0803 0.3863 0.112 Uiso 1 1 calc R
C41 C -0.19200(13) 0.09665(9) 0.2767(3) 0.0998(12) Uani 1 1 d .
H41A H -0.2101 0.0718 0.2463 0.120 Uiso 1 1 calc R
C42 C -0.15315(11) 0.12848(8) 0.2364(2) 0.0842(8) Uani 1 1 d .
H42A H -0.1457 0.1247 0.1795 0.101 Uiso 1 1 calc R
C43 C -0.12525(9) 0.16599(7) 0.28019(19) 0.0675(6) Uani 1 1 d .
H43A H -0.0999 0.1878 0.2533 0.081 Uiso 1 1 calc R
C44 C -0.13653(8) 0.16966(6) 0.36478(18) 0.0602(6) Uani 1 1 d .
N6 N 0.5000 0.0000 0.52493(15) 0.0438(4) Uani 1 2 d S
N7 N 0.51357(7) 0.02258(6) 0.65559(12) 0.0555(4) Uani 1 1 d .
N8 N 0.63113(7) 0.04272(5) 0.47341(13) 0.0560(4) Uani 1 1 d .
C45 C 0.52127(8) 0.03535(6) 0.57771(14) 0.0463(4) Uani 1 1 d .
C46 C 0.54992(8) 0.08196(6) 0.55371(13) 0.0480(4) Uani 1 1 d .
C47 C 0.60194(8) 0.08504(6) 0.50479(14) 0.0510(4) Uani 1 1 d .
C48 C 0.62640(9) 0.13073(7) 0.48784(17) 0.0615(5) Uani 1 1 d .
H48A H 0.6607 0.1333 0.4551 0.074 Uiso 1 1 calc R
C49 C 0.59970(10) 0.17228(7) 0.51959(18) 0.0682(6) Uani 1 1 d .
H49A H 0.6158 0.2026 0.5070 0.082 Uiso 1 1 calc R
C50 C 0.54954(11) 0.16921(6) 0.56957(18) 0.0656(6) Uani 1 1 d .
H50A H 0.5324 0.1973 0.5916 0.079 Uiso 1 1 calc R
C51 C 0.52485(9) 0.12416(6) 0.58687(15) 0.0564(5) Uani 1 1 d .
H51A H 0.4912 0.1220 0.6210 0.068 Uiso 1 1 calc R
C52 C 0.5000 0.0000 0.43513(18) 0.0429(5) Uani 1 2 d S
C53 C 0.52826(8) -0.03697(6) 0.39251(15) 0.0524(4) Uani 1 1 d .
H53A H 0.5475 -0.0618 0.4217 0.063 Uiso 1 1 calc R
C54 C 0.52791(10) -0.03700(8) 0.30567(16) 0.0635(5) Uani 1 1 d .
H54A H 0.5466 -0.0621 0.2764 0.076 Uiso 1 1 calc R
C55 C 0.5000 0.0000 0.2627(2) 0.0664(8) Uani 1 2 d S
H55A H 0.5000 0.0000 0.2045 0.080 Uiso 1 2 calc SR
C56 C 0.64663(8) 0.03524(7) 0.38971(17) 0.0602(5) Uani 1 1 d .
C57 C 0.63539(10) 0.06387(9) 0.32024(18) 0.0712(6) Uani 1 1 d .
H57A H 0.6155 0.0935 0.3251 0.085 Uiso 1 1 calc R
C58 C 0.65487(12) 0.04687(12) 0.2431(2) 0.0878(8) Uani 1 1 d .
H58A H 0.6478 0.0654 0.1954 0.105 Uiso 1 1 calc R
C59 C 0.68486(13) 0.00267(14) 0.2357(2) 0.0978(10) Uani 1 1 d .
H59A H 0.6978 -0.0077 0.1834 0.117 Uiso 1 1 calc R
C60 C 0.69543(11) -0.02556(11) 0.3044(3) 0.0893(9) Uani 1 1 d .
H60A H 0.7155 -0.0550 0.2989 0.107 Uiso 1 1 calc R
C61 C 0.67596(8) -0.01001(8) 0.3826(2) 0.0700(7) Uani 1 1 d .
C62 C 0.67849(8) -0.03056(8) 0.4658(2) 0.0699(7) Uani 1 1 d .
C63 C 0.70099(10) -0.07418(9) 0.4988(3) 0.0901(11) Uani 1 1 d .
H63A H 0.7186 -0.0971 0.4636 0.108 Uiso 1 1 calc R
C64 C 0.69689(13) -0.08300(10) 0.5830(3) 0.1036(12) Uani 1 1 d .
H64A H 0.7110 -0.1123 0.6047 0.124 Uiso 1 1 calc R
C65 C 0.67183(12) -0.04855(10) 0.6366(3) 0.0927(9) Uani 1 1 d .
H65A H 0.6704 -0.0548 0.6938 0.111 Uiso 1 1 calc R
C66 C 0.64896(10) -0.00523(8) 0.6063(2) 0.0713(6) Uani 1 1 d .
H66A H 0.6323 0.0177 0.6423 0.086 Uiso 1 1 calc R
C67 C 0.65154(8) 0.00303(7) 0.52059(18) 0.0611(6) Uani 1 1 d .
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'
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
C1 N1 C2 104.58(17) . .
C1 N1 C9 128.46(15) . .
C2 N1 C9 126.86(15) . .
C1 N2 N3 107.26(17) . .
C2 N3 N2 107.54(17) . .
C33 N4 C44 108.75(17) . .
C33 N4 C20 124.0(2) . .
C44 N4 C20 126.00(19) . .
C32 N5 C21 108.58(16) . .
C32 N5 C8 125.30(19) . .
C21 N5 C8 126.10(17) . .
N2 C1 N1 110.44(17) . .
N2 C1 C15 123.07(18) . .
N1 C1 C15 126.29(18) . .
N3 C2 N1 110.17(16) . .
N3 C2 C3 125.42(18) . .
N1 C2 C3 124.39(19) . .
C4 C3 C8 119.02(18) . .
C4 C3 C2 118.62(19) . .
C8 C3 C2 122.36(16) . .
C5 C4 C3 120.5(2) . .
C4 C5 C6 120.1(2) . .
C7 C6 C5 120.2(2) . .
C6 C7 C8 120.1(2) . .
C7 C8 C3 119.81(18) . .
C7 C8 N5 119.33(19) . .
C3 C8 N5 120.85(16) . .
C14 C9 C10 121.1(2) . .
C14 C9 N1 119.19(18) . .
C10 C9 N1 119.69(16) . .
C11 C10 C9 119.1(2) . .
C12 C11 C10 120.3(2) . .
C13 C12 C11 120.6(2) . .
C12 C13 C14 120.1(2) . .
C9 C14 C13 118.9(2) . .
C20 C15 C16 118.52(17) . .
C20 C15 C1 124.77(16) . .
C16 C15 C1 116.70(17) . .
C17 C16 C15 121.27(19) . .
C16 C17 C18 119.80(18) . .
C19 C18 C17 119.87(19) . .
C18 C19 C20 120.6(2) . .
C15 C20 C19 119.89(17) . .
C15 C20 N4 122.41(16) . .
C19 C20 N4 117.69(17) . .
C22 C21 N5 130.02(19) . .
C22 C21 C26 121.5(2) . .
N5 C21 C26 108.47(19) . .
C21 C22 C23 117.1(2) . .
C24 C23 C22 122.2(3) . .
C25 C24 C23 120.3(3) . .
C24 C25 C26 119.4(2) . .
C25 C26 C21 119.4(2) . .
C25 C26 C27 133.3(2) . .
C21 C26 C27 107.2(2) . .
C28 C27 C32 119.3(2) . .
C28 C27 C26 133.6(2) . .
C32 C27 C26 107.11(17) . .
C29 C28 C27 118.9(2) . .
C28 C29 C30 120.8(2) . .
C29 C30 C31 122.0(3) . .
C32 C31 C30 116.9(2) . .
C31 C32 N5 129.31(19) . .
C31 C32 C27 122.07(19) . .
N5 C32 C27 108.6(2) . .
N4 C33 C34 129.2(2) . .
N4 C33 C38 108.6(3) . .
C34 C33 C38 122.2(3) . .
C35 C34 C33 117.0(4) . .
C34 C35 C36 121.6(4) . .
C37 C36 C35 121.1(3) . .
C36 C37 C38 119.4(4) . .
C37 C38 C33 118.7(4) . .
C37 C38 C39 134.1(3) . .
C33 C38 C39 107.2(2) . .
C40 C39 C44 118.5(3) . .
C40 C39 C38 134.2(3) . .
C44 C39 C38 107.2(2) . .
C41 C40 C39 119.6(3) . .
C40 C41 C42 121.1(3) . .
C41 C42 C43 120.8(4) . .
C44 C43 C42 117.7(2) . .
C43 C44 N4 129.62(18) . .
C43 C44 C39 122.2(2) . .
N4 C44 C39 108.1(2) . .
C45 N6 C45 104.1(2) . 2_655
C45 N6 C52 127.94(12) . .
C45 N6 C52 127.94(12) 2_655 .
C45 N7 N7 107.44(10) . 2_655
C56 N8 C67 108.64(17) . .
C56 N8 C47 124.80(18) . .
C67 N8 C47 126.5(2) . .
N7 C45 N6 110.51(16) . .
N7 C45 C46 122.43(17) . .
N6 C45 C46 127.1(2) . .
C51 C46 C47 119.65(16) . .
C51 C46 C45 116.61(17) . .
C47 C46 C45 123.61(15) . .
C48 C47 C46 119.10(17) . .
C48 C47 N8 119.16(18) . .
C46 C47 N8 121.73(15) . .
C49 C48 C47 120.2(2) . .
C50 C49 C48 120.80(17) . .
C49 C50 C51 119.63(18) . .
C50 C51 C46 120.6(2) . .
C53 C52 C53 120.7(3) 2_655 .
C53 C52 N6 119.66(14) 2_655 .
C53 C52 N6 119.65(14) . .
C52 C53 C54 119.5(2) . .
C55 C54 C53 120.1(2) . .
C54 C55 C54 120.2(3) 2_655 .
C57 C56 N8 129.8(2) . .
C57 C56 C61 121.4(3) . .
N8 C56 C61 108.8(2) . .
C56 C57 C58 117.6(3) . .
C57 C58 C59 121.3(3) . .
C60 C59 C58 120.8(3) . .
C59 C60 C61 119.6(3) . .
C60 C61 C56 119.2(3) . .
C60 C61 C62 134.0(2) . .
C56 C61 C62 106.8(2) . .
C63 C62 C67 118.6(3) . .
C63 C62 C61 133.9(3) . .
C67 C62 C61 107.4(2) . .
C64 C63 C62 119.8(3) . .
C63 C64 C65 120.6(3) . .
C66 C65 C64 121.3(4) . .
C65 C66 C67 118.0(3) . .
C66 C67 N8 130.1(2) . .
C66 C67 C62 121.6(2) . .
N8 C67 C62 108.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.368(2) .
N1 C2 1.375(2) .
N1 C9 1.437(3) .
N2 C1 1.309(3) .
N2 N3 1.389(2) .
N3 C2 1.306(3) .
N4 C33 1.392(3) .
N4 C44 1.403(3) .
N4 C20 1.423(2) .
N5 C32 1.396(3) .
N5 C21 1.400(3) .
N5 C8 1.426(2) .
C1 C15 1.480(3) .
C2 C3 1.479(3) .
C3 C4 1.392(3) .
C3 C8 1.396(3) .
C4 C5 1.377(3) .
C5 C6 1.380(4) .
C6 C7 1.376(3) .
C7 C8 1.390(3) .
C9 C14 1.377(3) .
C9 C10 1.380(3) .
C10 C11 1.378(3) .
C11 C12 1.369(4) .
C12 C13 1.369(4) .
C13 C14 1.387(4) .
C15 C20 1.391(3) .
C15 C16 1.392(3) .
C16 C17 1.373(3) .
C17 C18 1.385(3) .
C18 C19 1.371(3) .
C19 C20 1.393(3) .
C21 C22 1.385(3) .
C21 C26 1.406(3) .
C22 C23 1.386(4) .
C23 C24 1.380(4) .
C24 C25 1.375(4) .
C25 C26 1.386(4) .
C26 C27 1.439(4) .
C27 C28 1.393(3) .
C27 C32 1.409(3) .
C28 C29 1.371(4) .
C29 C30 1.385(4) .
C30 C31 1.388(3) .
C31 C32 1.378(4) .
C33 C34 1.394(4) .
C33 C38 1.408(4) .
C34 C35 1.380(5) .
C35 C36 1.389(7) .
C36 C37 1.369(7) .
C37 C38 1.392(5) .
C38 C39 1.438(5) .
C39 C40 1.394(4) .
C39 C44 1.411(3) .
C40 C41 1.371(5) .
C41 C42 1.389(5) .
C42 C43 1.392(3) .
C43 C44 1.378(4) .
N6 C45 1.370(2) .
N6 C45 1.370(2) 2_655
N6 C52 1.434(4) .
N7 C45 1.303(3) .
N7 N7 1.380(3) 2_655
N8 C56 1.396(3) .
N8 C67 1.401(3) .
N8 C47 1.423(2) .
C45 C46 1.481(2) .
C46 C51 1.392(3) .
C46 C47 1.402(3) .
C47 C48 1.395(2) .
C48 C49 1.383(3) .
C49 C50 1.377(4) .
C50 C51 1.382(3) .
C52 C53 1.375(2) 2_655
C52 C53 1.375(2) .
C53 C54 1.387(3) .
C54 C55 1.375(3) .
C55 C54 1.375(3) 2_655
C56 C57 1.383(4) .
C56 C61 1.409(3) .
C57 C58 1.387(4) .
C58 C59 1.391(5) .
C59 C60 1.363(5) .
C60 C61 1.390(4) .
C61 C62 1.444(4) .
C62 C63 1.402(4) .
C62 C67 1.407(3) .
C63 C64 1.370(6) .
C64 C65 1.392(5) .
C65 C66 1.382(3) .
C66 C67 1.388(4) .
