#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:22:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180335 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/04/7200480.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_7200480
loop_
_publ_author_name
'Kuo, Chun-Jung'
'Li, Ting-Yu'
'Lien, Chia-Chun'
'Liu, Charng-Hsing'
'Wu, Fang-Iy'
'Huang, Min-Jie'
_publ_section_title
;
 Bis(phenanthroimidazolyl)biphenyl derivatives as saturated blue
 emitters for electroluminescent devices
;
_journal_issue                   13
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1865
_journal_paper_doi               10.1039/b816327h
_journal_volume                  19
_journal_year                    2009
_chemical_formula_moiety         'C54 H34 N4'
_chemical_formula_sum            'C54 H34 N4'
_chemical_formula_weight         738.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.465(2)
_cell_angle_beta                 82.7850(10)
_cell_angle_gamma                81.250(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6874(2)
_cell_length_b                   13.4536(4)
_cell_length_c                   16.6938(5)
_cell_measurement_reflns_used    5612
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     1911.34(9)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Bruker Shelxtl'
_computing_publication_material  'Bruker Shelxtl'
_computing_structure_refinement  'Shelxtl-97 (Sheldrick, 2000)'
_computing_structure_solution    'Shelxtl-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_av_sigmaI/netI    0.0923
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35997
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.95261
_exptl_absorpt_correction_T_min  0.80935
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Lamellar
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.231
_refine_ls_extinction_coef       0.109(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         9503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1025P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1900
_reflns_number_gt                4013
_reflns_number_total             9503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816327h.txt
_cod_data_source_block           08ja60_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200480
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.9602(2) 0.49698(15) 0.16519(11) 0.0491(5) Uani 1 1 d . . .
C2 C 0.8990(2) 0.40316(15) 0.18135(12) 0.0538(5) Uani 1 1 d . . .
C3 C 0.7624(3) 0.38102(18) 0.15302(15) 0.0760(7) Uani 1 1 d . . .
H3 H 0.7036 0.4299 0.1231 0.091 Uiso 1 1 calc R . .
C4 C 0.7155(4) 0.2889(2) 0.16893(17) 0.0920(9) Uani 1 1 d . . .
H4 H 0.6251 0.2753 0.1499 0.110 Uiso 1 1 calc R . .
C5 C 0.8020(4) 0.21602(19) 0.21319(16) 0.0854(8) Uani 1 1 d . . .
H5 H 0.7705 0.1529 0.2229 0.102 Uiso 1 1 calc R . .
C6 C 0.9328(3) 0.23501(17) 0.24289(14) 0.0702(7) Uani 1 1 d . . .
H6 H 0.9885 0.1847 0.2730 0.084 Uiso 1 1 calc R . .
C7 C 0.9862(3) 0.32963(16) 0.22910(12) 0.0560(6) Uani 1 1 d . . .
C8 C 1.1246(3) 0.35085(16) 0.26305(12) 0.0587(6) Uani 1 1 d . . .
C9 C 1.2069(3) 0.28229(19) 0.31422(15) 0.0819(8) Uani 1 1 d . . .
H9 H 1.1739 0.2201 0.3275 0.098 Uiso 1 1 calc R . .
C10 C 1.3334(4) 0.3044(2) 0.34483(19) 0.1040(10) Uani 1 1 d . . .
H10 H 1.3847 0.2576 0.3795 0.125 Uiso 1 1 calc R . .
C11 C 1.3889(3) 0.3957(2) 0.32580(19) 0.1007(9) Uani 1 1 d . . .
H11 H 1.4778 0.4090 0.3465 0.121 Uiso 1 1 calc R . .
C12 C 1.3114(3) 0.46572(19) 0.27616(15) 0.0773(7) Uani 1 1 d . . .
H12 H 1.3471 0.5271 0.2631 0.093 Uiso 1 1 calc R . .
C13 C 1.1786(2) 0.44436(16) 0.24543(12) 0.0564(6) Uani 1 1 d . . .
C14 C 1.0920(2) 0.51659(15) 0.19511(12) 0.0503(5) Uani 1 1 d . . .
C15 C 1.0185(2) 0.64784(15) 0.12266(12) 0.0507(5) Uani 1 1 d . . .
C16 C 1.0129(2) 0.74881(15) 0.08352(12) 0.0502(5) Uani 1 1 d . . .
C17 C 1.0732(2) 0.82040(17) 0.11999(14) 0.0631(6) Uani 1 1 d . . .
H17 H 1.1184 0.8031 0.1675 0.076 Uiso 1 1 calc R . .
C18 C 1.0685(2) 0.91754(17) 0.08781(15) 0.0669(7) Uani 1 1 d . . .
H18 H 1.1092 0.9643 0.1147 0.080 Uiso 1 1 calc R . .
C19 C 1.0052(2) 0.94751(15) 0.01685(12) 0.0489(5) Uani 1 1 d . . .
C20 C 0.9523(3) 0.87378(18) -0.02079(14) 0.0802(8) Uani 1 1 d . . .
H20 H 0.9127 0.8901 -0.0699 0.096 Uiso 1 1 calc R . .
C21 C 0.9551(3) 0.77720(18) 0.01075(15) 0.0813(8) Uani 1 1 d . . .
H21 H 0.9176 0.7300 -0.0172 0.098 Uiso 1 1 calc R . .
C22 C 0.7659(2) 0.60350(14) 0.08248(12) 0.0475(5) Uani 1 1 d . . .
C23 C 0.6340(2) 0.64549(17) 0.12839(13) 0.0628(6) Uani 1 1 d . . .
H23 H 0.6383 0.6601 0.1817 0.075 Uiso 1 1 calc R . .
C24 C 0.4946(3) 0.6662(2) 0.09567(17) 0.0806(8) Uani 1 1 d . . .
H24 H 0.4047 0.6952 0.1269 0.097 Uiso 1 1 calc R . .
C25 C 0.4874(3) 0.6443(2) 0.01775(17) 0.0772(7) Uani 1 1 d . . .
H25 H 0.3929 0.6590 -0.0043 0.093 Uiso 1 1 calc R . .
C26 C 0.6178(3) 0.60121(19) -0.02753(15) 0.0759(7) Uani 1 1 d . . .
H26 H 0.6125 0.5860 -0.0806 0.091 Uiso 1 1 calc R . .
C27 C 0.7584(3) 0.57967(17) 0.00441(13) 0.0645(6) Uani 1 1 d . . .
H27 H 0.8475 0.5492 -0.0267 0.077 Uiso 1 1 calc R . .
C28 C 0.3094(2) 0.86806(17) 0.33434(13) 0.0551(6) Uani 1 1 d . . .
C29 C 0.4668(2) 0.81348(18) 0.32644(14) 0.0638(6) Uani 1 1 d . . .
C30 C 0.5206(3) 0.7308(2) 0.37578(17) 0.0917(9) Uani 1 1 d . . .
H30 H 0.4509 0.7051 0.4158 0.110 Uiso 1 1 calc R . .
C31 C 0.6747(4) 0.6871(3) 0.3659(2) 0.1128(11) Uani 1 1 d . . .
H31 H 0.7084 0.6325 0.3995 0.135 Uiso 1 1 calc R . .
C32 C 0.7781(3) 0.7227(3) 0.3081(2) 0.1037(11) Uani 1 1 d . . .
H32 H 0.8823 0.6926 0.3019 0.124 Uiso 1 1 calc R . .
C33 C 0.7295(3) 0.8026(2) 0.25875(18) 0.0864(9) Uani 1 1 d . . .
H33 H 0.8023 0.8262 0.2193 0.104 Uiso 1 1 calc R . .
C34 C 0.5728(2) 0.85101(19) 0.26527(15) 0.0666(7) Uani 1 1 d . . .
C35 C 0.5234(2) 0.9376(2) 0.21238(14) 0.0668(7) Uani 1 1 d . . .
C36 C 0.6233(3) 0.9724(3) 0.14842(18) 0.0949(9) Uani 1 1 d . . .
H36 H 0.7248 0.9385 0.1379 0.114 Uiso 1 1 calc R . .
C37 C 0.5770(4) 1.0544(3) 0.10099(19) 0.1039(10) Uani 1 1 d . . .
H37 H 0.6465 1.0751 0.0585 0.125 Uiso 1 1 calc R . .
C38 C 0.4278(3) 1.1072(2) 0.11531(16) 0.0891(8) Uani 1 1 d . . .
H38 H 0.3973 1.1642 0.0834 0.107 Uiso 1 1 calc R . .
C39 C 0.3254(3) 1.07491(19) 0.17686(14) 0.0681(7) Uani 1 1 d . . .
H39 H 0.2246 1.1101 0.1865 0.082 Uiso 1 1 calc R . .
C40 C 0.3701(2) 0.99013(18) 0.22517(13) 0.0567(6) Uani 1 1 d . . .
C41 C 0.2638(2) 0.95150(16) 0.28765(12) 0.0510(5) Uani 1 1 d . . .
C42 C 0.0602(2) 0.92940(15) 0.36945(12) 0.0486(5) Uani 1 1 d . . .
C43 C -0.1010(2) 0.94496(14) 0.41026(11) 0.0451(5) Uani 1 1 d . . .
C44 C -0.2180(2) 0.99363(15) 0.36689(12) 0.0509(5) Uani 1 1 d . . .
H44 H -0.1923 1.0127 0.3129 0.061 Uiso 1 1 calc R . .
C45 C -0.3714(2) 1.01475(15) 0.40115(12) 0.0525(5) Uani 1 1 d . . .
H45 H -0.4463 1.0475 0.3697 0.063 Uiso 1 1 calc R . .
C46 C -0.4170(2) 0.98859(14) 0.48113(11) 0.0422(5) Uani 1 1 d . . .
C47 C -0.2982(2) 0.94005(16) 0.52453(12) 0.0560(6) Uani 1 1 d . . .
H47 H -0.3234 0.9214 0.5786 0.067 Uiso 1 1 calc R . .
C48 C -0.1451(2) 0.91874(16) 0.49033(12) 0.0586(6) Uani 1 1 d . . .
H48 H -0.0698 0.8861 0.5217 0.070 Uiso 1 1 calc R . .
C49 C 0.1666(2) 0.76697(16) 0.44133(13) 0.0540(5) Uani 1 1 d . . .
C50 C 0.1341(3) 0.6811(2) 0.41195(18) 0.0825(8) Uani 1 1 d . . .
H50 H 0.1118 0.6805 0.3589 0.099 Uiso 1 1 calc R . .
C51 C 0.1345(4) 0.5958(3) 0.4609(3) 0.1191(11) Uani 1 1 d . . .
H51 H 0.1132 0.5368 0.4410 0.143 Uiso 1 1 calc R . .
C52 C 0.1660(4) 0.5969(3) 0.5388(3) 0.1258(14) Uani 1 1 d . . .
H52 H 0.1633 0.5392 0.5724 0.151 Uiso 1 1 calc R . .
C53 C 0.2016(3) 0.6823(3) 0.56774(17) 0.1011(10) Uani 1 1 d . . .
H53 H 0.2255 0.6823 0.6205 0.121 Uiso 1 1 calc R . .
C54 C 0.2022(3) 0.7690(2) 0.51859(14) 0.0713(7) Uani 1 1 d . . .
H54 H 0.2263 0.8275 0.5378 0.086 Uiso 1 1 calc R . .
N1 N 1.12688(18) 0.61023(13) 0.16886(10) 0.0549(5) Uani 1 1 d . . .
N2 N 0.91198(18) 0.58176(12) 0.11751(9) 0.0506(4) Uani 1 1 d . . .
N3 N 0.10926(17) 0.99000(13) 0.30994(10) 0.0514(4) Uani 1 1 d . . .
N4 N 0.17734(18) 0.85300(13) 0.38748(10) 0.0536(5) 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 0.0033 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'
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
C14 C1 N2 105.59(17) . . ?
C14 C1 C2 123.04(18) . . ?
N2 C1 C2 131.32(19) . . ?
C3 C2 C7 119.5(2) . . ?
C3 C2 C1 124.65(19) . . ?
C7 C2 C1 115.80(19) . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 121.6(2) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C2 117.0(2) . . ?
C6 C7 C8 121.5(2) . . ?
C2 C7 C8 121.49(19) . . ?
C9 C8 C13 117.2(2) . . ?
C9 C8 C7 122.8(2) . . ?
C13 C8 C7 120.08(19) . . ?
C10 C9 C8 121.3(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 121.6(3) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 119.3(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 119.6(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C8 121.1(2) . . ?
C12 C13 C14 121.3(2) . . ?
C8 C13 C14 117.6(2) . . ?
C1 C14 N1 111.16(17) . . ?
C1 C14 C13 121.88(19) . . ?
N1 C14 C13 126.95(19) . . ?
N1 C15 N2 111.96(17) . . ?
N1 C15 C16 122.50(18) . . ?
N2 C15 C16 125.53(18) . . ?
C17 C16 C21 116.8(2) . . ?
C17 C16 C15 118.24(19) . . ?
C21 C16 C15 125.0(2) . . ?
C16 C17 C18 121.5(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C19 122.0(2) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C20 C19 C18 115.7(2) . . ?
C20 C19 C19 121.9(2) . 2_775 ?
C18 C19 C19 122.4(2) . 2_775 ?
C21 C20 C19 122.9(2) . . ?
C21 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C20 C21 C16 121.0(2) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
C23 C22 C27 119.98(19) . . ?
C23 C22 N2 119.39(18) . . ?
C27 C22 N2 120.60(18) . . ?
C22 C23 C24 119.8(2) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.5(2) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 119.4(2) . . ?
C22 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C41 C28 N4 105.55(17) . . ?
C41 C28 C29 123.5(2) . . ?
N4 C28 C29 131.0(2) . . ?
C30 C29 C34 119.2(2) . . ?
C30 C29 C28 125.3(2) . . ?
C34 C29 C28 115.5(2) . . ?
C31 C30 C29 120.9(3) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 119.9(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 122.4(3) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
C29 C34 C33 116.9(3) . . ?
C29 C34 C35 121.5(2) . . ?
C33 C34 C35 121.6(2) . . ?
C36 C35 C40 117.1(3) . . ?
C36 C35 C34 122.6(2) . . ?
C40 C35 C34 120.3(2) . . ?
C37 C36 C35 122.0(3) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C38 120.6(3) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C39 C38 C37 119.3(3) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C40 120.8(2) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C39 C40 C35 120.2(2) . . ?
C39 C40 C41 122.3(2) . . ?
C35 C40 C41 117.5(2) . . ?
C28 C41 N3 111.13(17) . . ?
C28 C41 C40 121.56(19) . . ?
N3 C41 C40 127.3(2) . . ?
N3 C42 N4 111.87(16) . . ?
N3 C42 C43 122.20(17) . . ?
N4 C42 C43 125.92(18) . . ?
C44 C43 C48 116.71(17) . . ?
C44 C43 C42 118.01(17) . . ?
C48 C43 C42 125.21(17) . . ?
C45 C44 C43 121.97(18) . . ?
C45 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
C44 C45 C46 121.84(17) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C45 C46 C47 115.81(17) . . ?
C45 C46 C46 122.2(2) . 2_476 ?
C47 C46 C46 122.0(2) . 2_476 ?
C48 C47 C46 122.40(18) . . ?
C48 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
C47 C48 C43 121.27(18) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
C50 C49 C54 121.1(2) . . ?
C50 C49 N4 118.6(2) . . ?
C54 C49 N4 120.0(2) . . ?
C49 C50 C51 119.6(3) . . ?
C49 C50 H50 120.2 . . ?
C51 C50 H50 120.2 . . ?
C52 C51 C50 120.1(3) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C51 C52 C53 120.3(3) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C54 120.1(3) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C49 C54 C53 118.8(3) . . ?
C49 C54 H54 120.6 . . ?
C53 C54 H54 120.6 . . ?
C15 N1 C14 105.48(16) . . ?
C15 N2 C1 105.81(15) . . ?
C15 N2 C22 126.91(16) . . ?
C1 N2 C22 126.40(16) . . ?
C42 N3 C41 105.29(16) . . ?
C42 N4 C28 106.15(17) . . ?
C42 N4 C49 128.75(16) . . ?
C28 N4 C49 124.63(16) . . ?
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 C14 1.372(3) . ?
C1 N2 1.392(2) . ?
C1 C2 1.440(3) . ?
C2 C3 1.409(3) . ?
C2 C7 1.419(3) . ?
C3 C4 1.363(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.359(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.416(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.465(3) . ?
C8 C9 1.396(3) . ?
C8 C13 1.410(3) . ?
C9 C10 1.348(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.391(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.371(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.394(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.433(3) . ?
C14 N1 1.373(2) . ?
C15 N1 1.314(2) . ?
C15 N2 1.391(2) . ?
C15 C16 1.467(3) . ?
C16 C17 1.371(3) . ?
C16 C21 1.382(3) . ?
C17 C18 1.379(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.370(3) . ?
C19 C19 1.482(4) 2_775 ?
C20 C21 1.369(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.362(3) . ?
C22 C27 1.373(3) . ?
C22 N2 1.446(2) . ?
C23 C24 1.374(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.362(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.353(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.377(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C41 1.364(3) . ?
C28 N4 1.392(2) . ?
C28 C29 1.445(3) . ?
C29 C30 1.400(3) . ?
C29 C34 1.409(3) . ?
C30 C31 1.372(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.351(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.360(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.411(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.462(3) . ?
C35 C36 1.394(3) . ?
C35 C40 1.407(3) . ?
C36 C37 1.357(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.380(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.367(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.390(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.431(3) . ?
C41 N3 1.377(2) . ?
C42 N3 1.316(2) . ?
C42 N4 1.380(2) . ?
C42 C43 1.469(3) . ?
C43 C44 1.382(2) . ?
C43 C48 1.383(3) . ?
C44 C45 1.377(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.384(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.393(2) . ?
C46 C46 1.494(3) 2_476 ?
C47 C48 1.375(3) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.364(3) . ?
C49 C54 1.366(3) . ?
C49 N4 1.428(3) . ?
C50 C51 1.367(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.364(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.365(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.384(4) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
