#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:22:32 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180390 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/59/7205912.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_7205912
loop_
_publ_author_name
'Jiang, Wei'
'Duan, Lian'
'Qiao, Juan'
'Dong, Guifang'
'Zhang, Deqiang'
'Wang, Liduo'
'Qiu, Yong'
_publ_section_title
;
 High-triplet-energy tri-carbazole derivatives as host materials for
 efficient solution-processed blue phosphorescent devices
;
_journal_issue                   13
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4918
_journal_paper_doi               10.1039/c0jm03365k
_journal_volume                  21
_journal_year                    2011
_chemical_formula_moiety         'C42 H27 N3'
_chemical_formula_sum            'C42 H27 N3'
_chemical_formula_weight         573.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 94.423(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.259(5)
_cell_length_b                   14.225(3)
_cell_length_c                   16.316(3)
_cell_measurement_reflns_used    1686
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      21.39
_cell_measurement_theta_min      2.33
_cell_volume                     6076(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1195
_diffrn_reflns_av_sigmaI/netI    0.1323
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33684
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         10680
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1939
_refine_ls_R_factor_gt           0.0940
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0010P)²+3.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                5107
_reflns_number_total             10680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0jm03365k.txt
_cod_data_source_block           try
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7205912
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.22203(8) 0.57221(15) 0.81646(13) 0.0389(7) Uani 1 1 d . . .
N2 N 0.07483(8) 0.69959(15) 0.64548(14) 0.0461(7) Uani 1 1 d . . .
N3 N 0.30584(8) 0.32724(15) 0.99442(14) 0.0451(7) Uani 1 1 d . . .
N4 N 0.27633(8) 0.91671(15) 0.60761(14) 0.0435(7) Uani 1 1 d . . .
N5 N 0.41728(8) 0.80660(17) 0.45070(15) 0.0529(8) Uani 1 1 d . . .
N6 N 0.21013(9) 1.07759(16) 0.84293(14) 0.0538(8) Uani 1 1 d . . .
C1 C 0.14969(9) 0.64520(18) 0.72867(16) 0.0386(8) Uani 1 1 d . . .
H1 H 0.1675 0.6989 0.7153 0.046 Uiso 1 1 calc R . .
C2 C 0.09999(9) 0.63093(19) 0.69891(17) 0.0405(9) Uani 1 1 d . . .
C3 C 0.07280(10) 0.5512(2) 0.71828(18) 0.0496(10) Uani 1 1 d . . .
H3 H 0.0390 0.5443 0.6977 0.059 Uiso 1 1 calc R . .
C4 C 0.09566(10) 0.4823(2) 0.76781(18) 0.0506(10) Uani 1 1 d . . .
H4 H 0.0776 0.4285 0.7802 0.061 Uiso 1 1 calc R . .
C5 C 0.17793(10) 0.34999(18) 0.88580(17) 0.0453(9) Uani 1 1 d . . .
H5 H 0.1476 0.3160 0.8796 0.054 Uiso 1 1 calc R . .
C6 C 0.22000(10) 0.31428(19) 0.93214(18) 0.0470(9) Uani 1 1 d . . .
H6 H 0.2181 0.2553 0.9563 0.056 Uiso 1 1 calc R . .
C7 C 0.26522(10) 0.36630(19) 0.94286(16) 0.0405(9) Uani 1 1 d . . .
C8 C 0.26956(10) 0.45409(18) 0.90734(16) 0.0386(9) Uani 1 1 d . . .
H8 H 0.2993 0.4895 0.9158 0.046 Uiso 1 1 calc R . .
C9 C 0.22771(10) 0.48691(18) 0.85868(16) 0.0360(8) Uani 1 1 d . . .
C10 C 0.18187(10) 0.43731(19) 0.84885(17) 0.0388(8) Uani 1 1 d . . .
C11 C 0.14611(10) 0.49394(18) 0.79905(17) 0.0364(8) Uani 1 1 d . . .
C12 C 0.17240(9) 0.57585(18) 0.77983(16) 0.0333(8) Uani 1 1 d . . .
C13 C 0.08279(11) 0.8433(2) 0.73380(19) 0.0605(11) Uani 1 1 d . . .
H13 H 0.1028 0.8153 0.7766 0.073 Uiso 1 1 calc R . .
C14 C 0.06877(13) 0.9370(2) 0.7376(2) 0.0768(13) Uani 1 1 d . . .
H14 H 0.0797 0.9727 0.7834 0.092 Uiso 1 1 calc R . .
C15 C 0.03866(13) 0.9780(2) 0.6740(2) 0.0818(13) Uani 1 1 d . . .
H15 H 0.0293 1.0407 0.6780 0.098 Uiso 1 1 calc R . .
C16 C 0.02246(12) 0.9280(2) 0.6052(2) 0.0700(12) Uani 1 1 d . . .
H16 H 0.0021 0.9563 0.5631 0.084 Uiso 1 1 calc R . .
C17 C 0.00306(11) 0.7622(2) 0.45878(19) 0.0638(11) Uani 1 1 d . . .
H17 H -0.0132 0.8159 0.4375 0.077 Uiso 1 1 calc R . .
C18 C 0.00314(12) 0.6815(2) 0.4126(2) 0.0749(12) Uani 1 1 d . . .
H18 H -0.0129 0.6806 0.3598 0.090 Uiso 1 1 calc R . .
C19 C 0.02708(11) 0.6013(2) 0.4447(2) 0.0659(12) Uani 1 1 d . . .
H19 H 0.0267 0.5473 0.4126 0.079 Uiso 1 1 calc R . .
C20 C 0.05151(11) 0.5989(2) 0.52297(19) 0.0569(10) Uani 1 1 d . . .
H20 H 0.0674 0.5448 0.5442 0.068 Uiso 1 1 calc R . .
C21 C 0.05103(10) 0.68087(19) 0.56769(18) 0.0412(9) Uani 1 1 d . . .
C22 C 0.02734(10) 0.7633(2) 0.53717(18) 0.0451(9) Uani 1 1 d . . .
C23 C 0.03673(10) 0.8346(2) 0.59897(18) 0.0460(9) Uani 1 1 d . . .
C24 C 0.06620(10) 0.7927(2) 0.66441(18) 0.0429(9) Uani 1 1 d . . .
C25 C 0.25730(13) 0.2729(2) 1.11265(19) 0.0668(11) Uani 1 1 d . . .
H25 H 0.2274 0.3048 1.0957 0.080 Uiso 1 1 calc R . .
C26 C 0.26053(15) 0.2190(2) 1.1836(2) 0.0870(14) Uani 1 1 d . . .
H26 H 0.2326 0.2137 1.2151 0.104 Uiso 1 1 calc R . .
C27 C 0.30540(15) 0.1735(3) 1.2070(2) 0.0974(15) Uani 1 1 d . . .
H27 H 0.3065 0.1373 1.2545 0.117 Uiso 1 1 calc R . .
C28 C 0.34858(15) 0.1777(2) 1.1654(2) 0.0892(14) Uani 1 1 d . . .
H28 H 0.3784 0.1461 1.1833 0.107 Uiso 1 1 calc R . .
C29 C 0.43040(12) 0.2297(2) 1.0238(2) 0.0869(14) Uani 1 1 d . . .
H29 H 0.4477 0.1916 1.0630 0.104 Uiso 1 1 calc R . .
C30 C 0.45490(12) 0.2591(3) 0.9583(3) 0.0902(15) Uani 1 1 d . . .
H30 H 0.4887 0.2418 0.9534 0.108 Uiso 1 1 calc R . .
C31 C 0.42919(12) 0.3157(3) 0.8981(2) 0.0846(14) Uani 1 1 d . . .
H31 H 0.4458 0.3347 0.8526 0.102 Uiso 1 1 calc R . .
C32 C 0.37927(11) 0.3434(2) 0.9059(2) 0.0673(12) Uani 1 1 d . . .
H32 H 0.3622 0.3817 0.8666 0.081 Uiso 1 1 calc R . .
C33 C 0.35552(11) 0.3125(2) 0.97377(19) 0.0498(10) Uani 1 1 d . . .
C34 C 0.38045(11) 0.2546(2) 1.0340(2) 0.0603(11) Uani 1 1 d . . .
C35 C 0.34493(12) 0.2337(2) 1.0926(2) 0.0611(11) Uani 1 1 d . . .
C36 C 0.29953(12) 0.2777(2) 1.06815(19) 0.0521(10) Uani 1 1 d . . .
C37 C 0.26033(10) 0.63905(18) 0.80355(16) 0.0376(8) Uani 1 1 d . . .
C38 C 0.30149(10) 0.6142(2) 0.76053(18) 0.0525(10) Uani 1 1 d . . .
H38 H 0.3050 0.5526 0.7426 0.063 Uiso 1 1 calc R . .
C39 C 0.33715(11) 0.6807(2) 0.7444(2) 0.0723(12) Uani 1 1 d . . .
H39 H 0.3650 0.6636 0.7158 0.087 Uiso 1 1 calc R . .
C40 C 0.33237(12) 0.7712(2) 0.7694(2) 0.0835(13) Uani 1 1 d . . .
H40 H 0.3564 0.8160 0.7570 0.100 Uiso 1 1 calc R . .
C41 C 0.29164(12) 0.7963(2) 0.8133(2) 0.0762(13) Uani 1 1 d . . .
H41 H 0.2882 0.8580 0.8308 0.091 Uiso 1 1 calc R . .
C42 C 0.25627(11) 0.7299(2) 0.83105(19) 0.0562(10) Uani 1 1 d . . .
H42 H 0.2293 0.7464 0.8619 0.067 Uiso 1 1 calc R . .
C43 C 0.34475(10) 0.85809(19) 0.52122(17) 0.0422(9) Uani 1 1 d . . .
H43 H 0.3236 0.8176 0.4894 0.051 Uiso 1 1 calc R . .
C44 C 0.39585(10) 0.8658(2) 0.50973(18) 0.0463(9) Uani 1 1 d . . .
C45 C 0.42733(11) 0.9290(2) 0.55541(19) 0.0581(10) Uani 1 1 d . . .
H45 H 0.4616 0.9338 0.5452 0.070 Uiso 1 1 calc R . .
C46 C 0.40847(10) 0.9841(2) 0.61498(19) 0.0548(10) Uani 1 1 d . . .
H46 H 0.4296 1.0264 0.6448 0.066 Uiso 1 1 calc R . .
C47 C 0.33521(11) 1.0768(2) 0.75525(18) 0.0549(10) Uani 1 1 d . . .
H47 H 0.3676 1.1024 0.7663 0.066 Uiso 1 1 calc R . .
C48 C 0.29720(11) 1.0984(2) 0.80455(19) 0.0551(10) Uani 1 1 d . . .
H48 H 0.3035 1.1393 0.8486 0.066 Uiso 1 1 calc R . .
C49 C 0.24865(11) 1.0588(2) 0.78874(18) 0.0466(9) Uani 1 1 d . . .
C50 C 0.23703(10) 0.99925(18) 0.72245(17) 0.0442(9) Uani 1 1 d . . .
H50 H 0.2045 0.9743 0.7115 0.053 Uiso 1 1 calc R . .
C51 C 0.27656(10) 0.97878(19) 0.67310(17) 0.0382(8) Uani 1 1 d . . .
C52 C 0.32579(10) 1.01706(19) 0.68879(17) 0.0421(9) Uani 1 1 d . . .
C53 C 0.35704(10) 0.97592(19) 0.63025(17) 0.0408(9) Uani 1 1 d . . .
C54 C 0.32598(10) 0.91286(19) 0.58187(17) 0.0387(9) Uani 1 1 d . . .
C55 C 0.39908(12) 0.6488(2) 0.5095(2) 0.0716(12) Uani 1 1 d . . .
H55 H 0.3837 0.6717 0.5550 0.086 Uiso 1 1 calc R . .
C56 C 0.40474(14) 0.5533(3) 0.4972(2) 0.0925(15) Uani 1 1 d . . .
H56 H 0.3937 0.5108 0.5353 0.111 Uiso 1 1 calc R . .
C57 C 0.42693(15) 0.5207(3) 0.4278(3) 0.1069(17) Uani 1 1 d . . .
H57 H 0.4296 0.4562 0.4197 0.128 Uiso 1 1 calc R . .
C58 C 0.44495(13) 0.5804(3) 0.3714(2) 0.0922(15) Uani 1 1 d . . .
H58 H 0.4600 0.5573 0.3257 0.111 Uiso 1 1 calc R . .
C59 C 0.47561(12) 0.7716(3) 0.2637(2) 0.0923(15) Uani 1 1 d . . .
H59 H 0.4859 0.7203 0.2337 0.111 Uiso 1 1 calc R . .
C60 C 0.48178(14) 0.8605(3) 0.2342(2) 0.1051(17) Uani 1 1 d . . .
H60 H 0.4959 0.8695 0.1842 0.126 Uiso 1 1 calc R . .
C61 C 0.46692(13) 0.9370(3) 0.2789(2) 0.0989(15) Uani 1 1 d . . .
H61 H 0.4716 0.9973 0.2587 0.119 Uiso 1 1 calc R . .
C62 C 0.44547(11) 0.9262(2) 0.3523(2) 0.0704(12) Uani 1 1 d . . .
H62 H 0.4354 0.9781 0.3815 0.084 Uiso 1 1 calc R . .
C63 C 0.43922(10) 0.8363(2) 0.38162(19) 0.0558(11) Uani 1 1 d . . .
C64 C 0.45427(11) 0.7566(3) 0.3377(2) 0.0622(11) Uani 1 1 d . . .
C65 C 0.44028(11) 0.6759(2) 0.3837(2) 0.0609(11) Uani 1 1 d . . .
C66 C 0.41691(11) 0.7087(2) 0.4522(2) 0.0560(11) Uani 1 1 d . . .
C67 C 0.14339(11) 1.1517(2) 0.7480(2) 0.0629(11) Uani 1 1 d . . .
H67 H 0.1622 1.1496 0.7019 0.075 Uiso 1 1 calc R . .
C68 C 0.09499(12) 1.1908(2) 0.7440(2) 0.0801(13) Uani 1 1 d . . .
H68 H 0.0811 1.2164 0.6948 0.096 Uiso 1 1 calc R . .
C69 C 0.06689(12) 1.1921(3) 0.8129(3) 0.0960(16) Uani 1 1 d . . .
H69 H 0.0342 1.2178 0.8091 0.115 Uiso 1 1 calc R . .
C70 C 0.08679(13) 1.1561(2) 0.8861(3) 0.0913(14) Uani 1 1 d . . .
H70 H 0.0676 1.1571 0.9317 0.110 Uiso 1 1 calc R . .
C71 C 0.16362(14) 1.0673(2) 1.0447(2) 0.0922(13) Uani 1 1 d U . .
H71 H 0.1339 1.0832 1.0691 0.111 Uiso 1 1 calc R . .
C72 C 0.20510(16) 1.0295(3) 1.0890(3) 0.1056(16) Uani 1 1 d U . .
H72 H 0.2027 1.0193 1.1449 0.127 Uiso 1 1 calc R . .
C73 C 0.24940(17) 1.0060(3) 1.0566(2) 0.1041(16) Uani 1 1 d U . .
H73 H 0.2763 0.9817 1.0906 0.125 Uiso 1 1 calc R . .
C74 C 0.25510(15) 1.0176(2) 0.9741(2) 0.0814(13) Uani 1 1 d . . .
H74 H 0.2852 1.0007 0.9513 0.098 Uiso 1 1 calc R . .
C75 C 0.21352(13) 1.0561(2) 0.92573(19) 0.0574(10) Uani 1 1 d . . .
C76 C 0.16847(13) 1.0808(2) 0.9601(2) 0.0645(11) Uani 1 1 d . . .
C77 C 0.13579(12) 1.1180(2) 0.8926(2) 0.0603(11) Uani 1 1 d . . .
C78 C 0.16284(11) 1.1160(2) 0.8227(2) 0.0521(10) Uani 1 1 d . . .
C79 C 0.23257(10) 0.87020(19) 0.56929(17) 0.0401(9) Uani 1 1 d . . .
C80 C 0.23120(11) 0.7735(2) 0.56499(18) 0.0544(10) Uani 1 1 d . . .
H80 H 0.2580 0.7382 0.5896 0.065 Uiso 1 1 calc R . .
C81 C 0.19005(12) 0.7290(2) 0.5243(2) 0.0677(12) Uani 1 1 d . . .
H81 H 0.1892 0.6638 0.5209 0.081 Uiso 1 1 calc R . .
C82 C 0.15046(12) 0.7811(2) 0.4887(2) 0.0696(12) Uani 1 1 d . . .
H82 H 0.1230 0.7511 0.4605 0.084 Uiso 1 1 calc R . .
C83 C 0.15102(11) 0.8770(2) 0.4945(2) 0.0672(12) Uani 1 1 d . . .
H83 H 0.1236 0.9117 0.4713 0.081 Uiso 1 1 calc R . .
C84 C 0.19230(10) 0.9225(2) 0.53459(17) 0.0503(10) Uani 1 1 d . . .
H84 H 0.1929 0.9877 0.5381 0.060 Uiso 1 1 calc R . .
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
C12 N1 C9 107.7(2) . . ?
C12 N1 C37 124.4(2) . . ?
C9 N1 C37 127.5(2) . . ?
C24 N2 C21 108.4(2) . . ?
C24 N2 C2 126.3(2) . . ?
C21 N2 C2 125.1(2) . . ?
C33 N3 C36 107.8(2) . . ?
C33 N3 C7 126.3(2) . . ?
C36 N3 C7 124.5(2) . . ?
C51 N4 C54 107.9(2) . . ?
C51 N4 C79 126.0(2) . . ?
C54 N4 C79 125.9(2) . . ?
C63 N5 C66 109.1(3) . . ?
C63 N5 C44 125.8(3) . . ?
C66 N5 C44 125.0(3) . . ?
C78 N6 C75 108.2(3) . . ?
C78 N6 C49 126.9(3) . . ?
C75 N6 C49 124.9(2) . . ?
C2 C1 C12 117.2(2) . . ?
C2 C1 H1 121.4 . . ?
C12 C1 H1 121.4 . . ?
C1 C2 C3 122.1(2) . . ?
C1 C2 N2 119.7(2) . . ?
C3 C2 N2 118.2(2) . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C11 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C11 C4 H4 120.4 . . ?
C6 C5 C10 118.8(2) . . ?
C6 C5 H5 120.6 . . ?
C10 C5 H5 120.6 . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 121.4(2) . . ?
C8 C7 N3 121.2(2) . . ?
C6 C7 N3 117.3(2) . . ?
C7 C8 C9 117.1(2) . . ?
C7 C8 H8 121.4 . . ?
C9 C8 H8 121.4 . . ?
C8 C9 C10 122.3(2) . . ?
C8 C9 N1 128.6(2) . . ?
C10 C9 N1 108.9(2) . . ?
C5 C10 C9 119.7(2) . . ?
C5 C10 C11 132.7(2) . . ?
C9 C10 C11 107.6(2) . . ?
C4 C11 C12 119.2(2) . . ?
C4 C11 C10 134.5(3) . . ?
C12 C11 C10 106.3(2) . . ?
N1 C12 C1 128.7(2) . . ?
N1 C12 C11 109.5(2) . . ?
C1 C12 C11 121.7(2) . . ?
C24 C13 C14 118.0(3) . . ?
C24 C13 H13 121.0 . . ?
C14 C13 H13 121.0 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C23 119.3(3) . . ?
C15 C16 H16 120.3 . . ?
C23 C16 H16 120.3 . . ?
C18 C17 C22 119.7(3) . . ?
C18 C17 H17 120.1 . . ?
C22 C17 H17 120.1 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 122.3(3) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C21 C20 C19 116.4(3) . . ?
C21 C20 H20 121.8 . . ?
C19 C20 H20 121.8 . . ?
C20 C21 N2 128.5(3) . . ?
C20 C21 C22 122.9(3) . . ?
N2 C21 C22 108.6(2) . . ?
C17 C22 C21 118.6(3) . . ?
C17 C22 C23 134.2(3) . . ?
C21 C22 C23 107.1(2) . . ?
C16 C23 C24 119.2(3) . . ?
C16 C23 C22 134.0(3) . . ?
C24 C23 C22 106.7(2) . . ?
N2 C24 C13 129.4(3) . . ?
N2 C24 C23 109.1(2) . . ?
C13 C24 C23 121.4(3) . . ?
C36 C25 C26 118.0(3) . . ?
C36 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
C27 C26 C25 119.3(4) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C28 C27 C26 124.7(4) . . ?
C28 C27 H27 117.7 . . ?
C26 C27 H27 117.7 . . ?
C27 C28 C35 115.6(3) . . ?
C27 C28 H28 122.2 . . ?
C35 C28 H28 122.2 . . ?
C30 C29 C34 121.9(3) . . ?
C30 C29 H29 119.1 . . ?
C34 C29 H29 119.1 . . ?
C29 C30 C31 119.8(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 120.5(4) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 118.1(3) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
C32 C33 N3 129.5(3) . . ?
C32 C33 C34 122.1(3) . . ?
N3 C33 C34 108.3(3) . . ?
C29 C34 C33 117.6(3) . . ?
C29 C34 C35 135.0(3) . . ?
C33 C34 C35 107.4(3) . . ?
C36 C35 C34 108.0(3) . . ?
C36 C35 C28 119.7(3) . . ?
C34 C35 C28 132.3(3) . . ?
C25 C36 C35 122.7(3) . . ?
C25 C36 N3 128.8(3) . . ?
C35 C36 N3 108.5(3) . . ?
C42 C37 C38 119.4(3) . . ?
C42 C37 N1 120.7(3) . . ?
C38 C37 N1 119.9(2) . . ?
C39 C38 C37 119.6(3) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C40 C39 C38 121.0(3) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C41 119.6(3) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C42 C41 C40 119.8(3) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C37 120.5(3) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
C44 C43 C54 117.4(3) . . ?
C44 C43 H43 121.3 . . ?
C54 C43 H43 121.3 . . ?
C43 C44 C45 121.5(3) . . ?
C43 C44 N5 119.0(2) . . ?
C45 C44 N5 119.5(3) . . ?
C46 C45 C44 121.0(3) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C53 119.1(3) . . ?
C45 C46 H46 120.5 . . ?
C53 C46 H46 120.5 . . ?
C48 C47 C52 120.3(3) . . ?
C48 C47 H47 119.8 . . ?
C52 C47 H47 119.8 . . ?
C47 C48 C49 119.9(3) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C50 C49 C48 122.1(3) . . ?
C50 C49 N6 118.4(3) . . ?
C48 C49 N6 119.5(3) . . ?
C49 C50 C51 116.7(3) . . ?
C49 C50 H50 121.7 . . ?
C51 C50 H50 121.7 . . ?
N4 C51 C50 128.3(2) . . ?
N4 C51 C52 109.6(2) . . ?
C50 C51 C52 121.9(3) . . ?
C47 C52 C51 119.1(3) . . ?
C47 C52 C53 134.1(3) . . ?
C51 C52 C53 106.6(2) . . ?
C46 C53 C54 118.6(3) . . ?
C46 C53 C52 134.2(3) . . ?
C54 C53 C52 107.3(2) . . ?
C43 C54 N4 129.0(2) . . ?
C43 C54 C53 122.5(3) . . ?
N4 C54 C53 108.6(2) . . ?
C66 C55 C56 117.7(3) . . ?
C66 C55 H55 121.2 . . ?
C56 C55 H55 121.2 . . ?
C55 C56 C57 120.2(4) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C58 C57 C56 122.0(4) . . ?
C58 C57 H57 119.0 . . ?
C56 C57 H57 119.0 . . ?
C57 C58 C65 118.4(4) . . ?
C57 C58 H58 120.8 . . ?
C65 C58 H58 120.8 . . ?
C60 C59 C64 121.0(4) . . ?
C60 C59 H59 119.5 . . ?
C64 C59 H59 119.5 . . ?
C59 C60 C61 119.7(4) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 H60 120.2 . . ?
C62 C61 C60 121.6(4) . . ?
C62 C61 H61 119.2 . . ?
C60 C61 H61 119.2 . . ?
C61 C62 C63 118.4(4) . . ?
C61 C62 H62 120.8 . . ?
C63 C62 H62 120.8 . . ?
N5 C63 C62 129.8(3) . . ?
N5 C63 C64 108.7(3) . . ?
C62 C63 C64 121.5(3) . . ?
C59 C64 C63 117.8(3) . . ?
C59 C64 C65 135.7(3) . . ?
C63 C64 C65 106.5(3) . . ?
C58 C65 C66 119.7(3) . . ?
C58 C65 C64 133.0(3) . . ?
C66 C65 C64 107.3(3) . . ?
C55 C66 N5 129.5(3) . . ?
C55 C66 C65 122.1(3) . . ?
N5 C66 C65 108.4(3) . . ?
C78 C67 C68 117.7(3) . . ?
C78 C67 H67 121.2 . . ?
C68 C67 H67 121.2 . . ?
C67 C68 C69 120.6(3) . . ?
C67 C68 H68 119.7 . . ?
C69 C68 H68 119.7 . . ?
C70 C69 C68 120.7(3) . . ?
C70 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C69 C70 C77 120.1(4) . . ?
C69 C70 H70 119.9 . . ?
C77 C70 H70 119.9 . . ?
C72 C71 C76 116.2(4) . . ?
C72 C71 H71 121.9 . . ?
C76 C71 H71 121.9 . . ?
C73 C72 C71 124.2(4) . . ?
C73 C72 H72 117.9 . . ?
C71 C72 H72 117.9 . . ?
C72 C73 C74 120.8(4) . . ?
C72 C73 H73 119.6 . . ?
C74 C73 H73 119.6 . . ?
C73 C74 C75 117.2(4) . . ?
C73 C74 H74 121.4 . . ?
C75 C74 H74 121.4 . . ?
N6 C75 C76 110.2(3) . . ?
N6 C75 C74 128.6(3) . . ?
C76 C75 C74 121.2(3) . . ?
C75 C76 C71 120.2(3) . . ?
C75 C76 C77 105.0(3) . . ?
C71 C76 C77 134.7(3) . . ?
C78 C77 C70 118.2(3) . . ?
C78 C77 C76 107.9(3) . . ?
C70 C77 C76 133.9(3) . . ?
N6 C78 C67 128.6(3) . . ?
N6 C78 C77 108.7(3) . . ?
C67 C78 C77 122.6(3) . . ?
C80 C79 C84 120.1(3) . . ?
C80 C79 N4 120.1(2) . . ?
C84 C79 N4 119.7(2) . . ?
C81 C80 C79 119.9(3) . . ?
C81 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C82 C81 C80 119.9(3) . . ?
C82 C81 H81 120.1 . . ?
C80 C81 H81 120.1 . . ?
C83 C82 C81 120.5(3) . . ?
C83 C82 H82 119.8 . . ?
C81 C82 H82 119.8 . . ?
C82 C83 C84 120.2(3) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
C79 C84 C83 119.4(3) . . ?
C79 C84 H84 120.3 . . ?
C83 C84 H84 120.3 . . ?
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 C12 1.392(3) . ?
N1 C9 1.398(3) . ?
N1 C37 1.412(3) . ?
N2 C24 1.382(3) . ?
N2 C21 1.396(3) . ?
N2 C2 1.436(3) . ?
N3 C33 1.388(3) . ?
N3 C36 1.415(4) . ?
N3 C7 1.420(3) . ?
N4 C51 1.386(3) . ?
N4 C54 1.401(3) . ?
N4 C79 1.428(3) . ?
N5 C63 1.372(4) . ?
N5 C66 1.392(4) . ?
N5 C44 1.427(4) . ?
N6 C78 1.373(3) . ?
N6 C75 1.381(4) . ?
N6 C49 1.419(4) . ?
C1 C2 1.372(3) . ?
C1 C12 1.396(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.389(4) . ?
C3 C4 1.379(4) . ?
C3 H3 0.9300 . ?
C4 C11 1.392(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(3) . ?
C5 C10 1.388(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.399(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.385(4) . ?
C8 C9 1.386(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.394(3) . ?
C10 C11 1.440(3) . ?
C11 C12 1.402(3) . ?
C13 C24 1.384(4) . ?
C13 C14 1.386(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(4) . ?
C15 H15 0.9300 . ?
C16 C23 1.386(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(4) . ?
C17 C22 1.385(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.384(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.376(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.400(4) . ?
C22 C23 1.438(4) . ?
C23 C24 1.403(4) . ?
C25 C36 1.373(4) . ?
C25 C26 1.385(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.372(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.367(5) . ?
C27 H27 0.9300 . ?
C28 C35 1.428(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.355(5) . ?
C29 C34 1.381(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.402(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.384(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.383(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.405(4) . ?
C34 C35 1.418(4) . ?
C35 C36 1.378(4) . ?
C37 C42 1.374(4) . ?
C37 C38 1.380(4) . ?
C38 C39 1.371(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.360(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.379(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.371(4) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.374(4) . ?
C43 C54 1.380(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.397(4) . ?
C45 C46 1.371(4) . ?
C45 H45 0.9300 . ?
C46 C53 1.397(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.364(4) . ?
C47 C52 1.385(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.399(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.389(4) . ?
C50 C51 1.392(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.408(4) . ?
C52 C53 1.431(4) . ?
C53 C54 1.412(4) . ?
C55 C66 1.374(4) . ?
C55 C56 1.383(4) . ?
C55 H55 0.9300 . ?
C56 C57 1.392(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.364(5) . ?
C57 H57 0.9300 . ?
C58 C65 1.380(4) . ?
C58 H58 0.9300 . ?
C59 C60 1.368(5) . ?
C59 C64 1.387(5) . ?
C59 H59 0.9300 . ?
C60 C61 1.383(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.370(5) . ?
C61 H61 0.9300 . ?
C62 C63 1.379(4) . ?
C62 H62 0.9300 . ?
C63 C64 1.413(4) . ?
C64 C65 1.435(5) . ?
C65 C66 1.396(4) . ?
C67 C78 1.383(4) . ?
C67 C68 1.384(4) . ?
C67 H67 0.9300 . ?
C68 C69 1.392(5) . ?
C68 H68 0.9300 . ?
C69 C70 1.365(5) . ?
C69 H69 0.9300 . ?
C70 C77 1.393(4) . ?
C70 H70 0.9300 . ?
C71 C72 1.370(5) . ?
C71 C76 1.409(5) . ?
C71 H71 0.9300 . ?
C72 C73 1.356(6) . ?
C72 H72 0.9300 . ?
C73 C74 1.376(5) . ?
C73 H73 0.9300 . ?
C74 C75 1.408(4) . ?
C74 H74 0.9300 . ?
C75 C76 1.393(4) . ?
C76 C77 1.443(4) . ?
C77 C78 1.390(4) . ?
C79 C80 1.378(4) . ?
C79 C84 1.378(4) . ?
C80 C81 1.377(4) . ?
C80 H80 0.9300 . ?
C81 C82 1.368(4) . ?
C81 H81 0.9300 . ?
C82 C83 1.367(4) . ?
C82 H82 0.9300 . ?
C83 C84 1.383(4) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
