# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is (c) The Royal Society of Chemistry 2011


data_global
_journal_name_full               J.Mater.Chem.

_journal_coden_Cambridge         1145
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Qiu, Yong'
_publ_contact_author_email       qiuy@mail.tsinghua.edu.cn

_publ_section_title              
;
High-Triplet-Energy Tri-Carbazoles Derivatives
as Host Materials for Efficient Solution-Processed Blue Phosphorescent Devices
;
loop_
_publ_author_name
'Wei Jiang'
'Lian Duan'
'Juan Qiao'
'Guifang Dong'
'Deqiang Zhang'
;
Liduo Wang
;
'Yong Qiu'

# Attachment '- CCDC-790490.cif'

data_try
_database_code_depnum_ccdc_archive 'CCDC 790490'
#TrackingRef '- CCDC-790490.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H27 N3'
_chemical_formula_sum            'C42 H27 N3'
_chemical_formula_weight         573.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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'

_cell_length_a                   26.259(5)
_cell_length_b                   14.225(3)
_cell_length_c                   16.316(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.423(4)
_cell_angle_gamma                90.00
_cell_volume                     6076(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    1686
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      21.39

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      299(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            33684
_diffrn_reflns_av_R_equivalents  0.1195
_diffrn_reflns_av_sigmaI/netI    0.1323
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10680
_reflns_number_gt                5107
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
The quality of the crystal was not good enough and the reflections were
weak. The mean ratio of the intensities to noises for all 59109 reflections
was only 2.05 and R(int) was 0.12(13). The anisotropic thermal parameters of
three atoms, C(71), C(72) and C(73), had to be restrained by the instruction
\%ISOR+- to give reasonable values.

Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0010P)^2^+3.5000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10680
_refine_ls_number_parameters     812
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1939
_refine_ls_R_factor_gt           0.0940
_refine_ls_wR_factor_ref         0.1350
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002

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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0337(13) 0.0384(14) 0.0433(15) 0.0084(12) -0.0052(11) -0.0045(11)
N2 0.0430(14) 0.0431(15) 0.0502(16) 0.0000(13) -0.0096(13) 0.0048(12)
N3 0.0513(15) 0.0484(15) 0.0343(15) 0.0052(13) -0.0061(12) 0.0084(13)
N4 0.0382(13) 0.0503(15) 0.0424(15) -0.0084(13) 0.0061(12) 0.0021(12)
N5 0.0445(15) 0.0647(18) 0.0510(17) -0.0096(14) 0.0124(13) -0.0020(13)
N6 0.0585(16) 0.0629(17) 0.0412(16) -0.0111(14) 0.0111(13) 0.0171(14)
C1 0.0312(15) 0.0398(17) 0.0441(19) 0.0035(15) -0.0028(14) -0.0053(13)
C2 0.0302(16) 0.0435(18) 0.0468(19) 0.0034(16) -0.0033(15) -0.0021(14)
C3 0.0312(16) 0.057(2) 0.059(2) 0.0066(17) -0.0101(15) -0.0047(15)
C4 0.0348(16) 0.055(2) 0.060(2) 0.0119(17) -0.0075(16) -0.0156(15)
C5 0.0543(18) 0.0325(17) 0.048(2) 0.0041(15) -0.0042(16) -0.0106(15)
C6 0.0560(19) 0.0292(17) 0.055(2) 0.0093(16) -0.0015(17) -0.0054(15)
C7 0.0495(18) 0.0387(17) 0.0319(18) -0.0022(15) -0.0052(15) 0.0053(15)
C8 0.0409(17) 0.0354(17) 0.0391(18) -0.0048(15) -0.0004(15) -0.0029(14)
C9 0.0389(16) 0.0349(17) 0.0338(17) -0.0006(14) -0.0006(14) -0.0024(14)
C10 0.0338(16) 0.0384(17) 0.0441(19) 0.0039(15) 0.0025(14) -0.0035(14)
C11 0.0363(16) 0.0341(16) 0.0388(18) -0.0024(14) 0.0020(14) -0.0065(14)
C12 0.0255(14) 0.0384(17) 0.0356(17) 0.0015(14) 0.0006(13) 0.0008(13)
C13 0.057(2) 0.062(2) 0.062(2) 0.0019(19) -0.0022(18) -0.0018(18)
C14 0.091(3) 0.059(2) 0.081(3) -0.013(2) 0.009(2) -0.004(2)
C15 0.106(3) 0.052(2) 0.089(3) -0.006(2) 0.021(3) 0.002(2)
C16 0.081(2) 0.059(2) 0.071(3) 0.014(2) 0.011(2) 0.007(2)
C17 0.054(2) 0.079(2) 0.056(2) 0.011(2) -0.0079(18) 0.0136(19)
C18 0.076(2) 0.092(3) 0.054(2) -0.009(2) -0.016(2) 0.004(2)
C19 0.069(2) 0.062(2) 0.066(2) -0.0077(19) -0.003(2) -0.0030(19)
C20 0.055(2) 0.049(2) 0.064(2) 0.0071(18) -0.0106(18) 0.0031(17)
C21 0.0352(16) 0.0405(18) 0.047(2) 0.0085(16) -0.0008(15) 0.0011(15)
C22 0.0365(17) 0.053(2) 0.046(2) 0.0118(17) 0.0005(15) -0.0020(15)
C23 0.0446(18) 0.0452(19) 0.049(2) 0.0095(17) 0.0088(16) 0.0045(15)
C24 0.0368(17) 0.0466(19) 0.045(2) 0.0015(16) 0.0025(15) -0.0049(15)
C25 0.086(2) 0.062(2) 0.051(2) 0.0031(19) 0.001(2) -0.006(2)
C26 0.124(3) 0.080(3) 0.056(3) 0.012(2) 0.003(2) -0.026(2)
C27 0.128(3) 0.078(3) 0.081(3) 0.023(2) -0.026(3) -0.015(3)
C28 0.107(3) 0.075(3) 0.079(3) 0.021(2) -0.039(2) 0.003(2)
C29 0.066(2) 0.076(3) 0.113(3) -0.012(2) -0.028(2) 0.018(2)
C30 0.043(2) 0.092(3) 0.133(4) -0.025(3) -0.010(2) 0.021(2)
C31 0.062(2) 0.106(3) 0.086(3) -0.009(2) 0.006(2) 0.022(2)
C32 0.054(2) 0.076(2) 0.069(2) -0.007(2) -0.0075(19) 0.0173(19)
C33 0.0492(19) 0.053(2) 0.045(2) -0.0094(17) -0.0081(17) 0.0135(16)
C34 0.0555(19) 0.054(2) 0.067(2) -0.0091(19) -0.0234(18) 0.0187(18)
C35 0.079(2) 0.045(2) 0.055(2) 0.0054(18) -0.0159(19) 0.0038(18)
C36 0.064(2) 0.0390(19) 0.051(2) -0.0063(17) -0.0139(18) 0.0053(17)
C37 0.0387(16) 0.0361(17) 0.0360(18) 0.0096(14) -0.0096(14) -0.0025(14)
C38 0.0389(18) 0.059(2) 0.058(2) 0.0017(18) -0.0018(17) -0.0034(16)
C39 0.045(2) 0.093(3) 0.077(3) 0.032(2) -0.0032(19) -0.010(2)
C40 0.050(2) 0.082(2) 0.113(3) 0.056(2) -0.030(2) -0.0318(19)
C41 0.089(3) 0.0299(19) 0.102(3) 0.0134(19) -0.039(2) -0.0141(18)
C42 0.063(2) 0.0419(19) 0.061(2) 0.0001(18) -0.0122(18) -0.0012(17)
C43 0.0364(16) 0.0463(19) 0.0437(19) -0.0061(16) 0.0013(15) -0.0018(14)
C44 0.0424(18) 0.052(2) 0.045(2) -0.0066(17) 0.0059(16) 0.0007(16)
C45 0.0403(18) 0.070(2) 0.064(2) -0.0201(19) 0.0055(17) -0.0007(17)
C46 0.0409(18) 0.056(2) 0.067(2) -0.0150(18) -0.0002(17) -0.0025(16)
C47 0.0482(19) 0.059(2) 0.056(2) -0.0128(18) -0.0059(17) 0.0073(17)
C48 0.064(2) 0.051(2) 0.050(2) -0.0169(17) -0.0017(18) 0.0096(17)
C49 0.0513(19) 0.0467(19) 0.042(2) -0.0030(16) 0.0036(16) 0.0154(16)
C50 0.0451(17) 0.0426(18) 0.044(2) 0.0030(16) -0.0020(16) 0.0122(15)
C51 0.0378(16) 0.0416(17) 0.0353(18) 0.0031(15) 0.0025(15) 0.0069(14)
C52 0.0441(17) 0.0424(18) 0.0389(19) -0.0024(16) -0.0027(15) 0.0096(15)
C53 0.0407(17) 0.0386(17) 0.0419(19) -0.0074(15) -0.0043(15) -0.0012(15)
C54 0.0306(16) 0.0440(18) 0.0416(19) 0.0022(15) 0.0030(15) 0.0062(14)
C55 0.074(2) 0.064(2) 0.077(3) -0.005(2) 0.008(2) 0.012(2)
C56 0.108(3) 0.070(3) 0.099(3) 0.006(2) 0.004(3) 0.014(2)
C57 0.126(4) 0.073(3) 0.120(4) -0.019(3) -0.009(3) 0.018(3)
C58 0.094(3) 0.079(3) 0.102(3) -0.029(2) 0.002(3) 0.029(2)
C59 0.052(2) 0.142(4) 0.086(3) -0.027(3) 0.024(2) 0.002(2)
C60 0.091(3) 0.164(4) 0.065(3) -0.011(3) 0.035(2) -0.030(3)
C61 0.084(3) 0.128(4) 0.087(3) -0.009(3) 0.026(2) -0.038(3)
C62 0.054(2) 0.089(3) 0.070(3) -0.008(2) 0.016(2) -0.015(2)
C63 0.0352(18) 0.082(2) 0.051(2) -0.005(2) 0.0064(17) -0.0075(18)
C64 0.0343(18) 0.095(3) 0.059(2) -0.016(2) 0.0145(17) 0.0056(18)
C65 0.0422(19) 0.072(2) 0.069(3) -0.023(2) 0.0057(18) 0.0156(18)
C66 0.0387(18) 0.065(2) 0.064(2) -0.011(2) -0.0004(18) 0.0055(17)
C67 0.0428(19) 0.069(2) 0.077(3) -0.010(2) 0.0040(18) 0.0103(18)
C68 0.057(2) 0.074(3) 0.108(3) -0.023(2) -0.001(2) 0.014(2)
C69 0.039(2) 0.089(3) 0.161(4) -0.051(3) 0.013(2) 0.002(2)
C70 0.066(2) 0.073(3) 0.141(4) -0.052(3) 0.049(2) -0.025(2)
C71 0.119(3) 0.081(2) 0.082(3) -0.024(2) 0.044(2) -0.054(2)
C72 0.143(3) 0.104(3) 0.071(3) 0.009(2) 0.018(3) -0.047(3)
C73 0.147(3) 0.087(3) 0.076(3) 0.011(2) -0.010(3) -0.023(3)
C74 0.129(3) 0.075(3) 0.040(2) 0.007(2) 0.001(2) -0.005(2)
C75 0.090(2) 0.045(2) 0.039(2) -0.0159(17) 0.0176(19) -0.0107(18)
C76 0.091(2) 0.051(2) 0.056(2) -0.0174(18) 0.031(2) -0.0286(19)
C77 0.058(2) 0.044(2) 0.083(3) -0.0269(18) 0.035(2) -0.0173(17)
C78 0.0471(19) 0.046(2) 0.064(2) -0.0122(18) 0.0145(18) -0.0015(16)
C79 0.0353(16) 0.0429(18) 0.0423(19) -0.0022(15) 0.0049(15) -0.0082(14)
C80 0.053(2) 0.055(2) 0.055(2) 0.0024(18) 0.0072(17) -0.0011(17)
C81 0.068(2) 0.056(2) 0.081(3) -0.002(2) 0.019(2) -0.0159(19)
C82 0.056(2) 0.091(3) 0.063(3) -0.001(2) 0.0100(19) -0.022(2)
C83 0.046(2) 0.091(3) 0.064(2) 0.011(2) -0.0002(18) -0.006(2)
C84 0.0442(18) 0.059(2) 0.048(2) 0.0131(17) 0.0072(16) -0.0001(17)

_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 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 . ?

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 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.042