#------------------------------------------------------------------------------
#$Date: 2019-08-26 09:50:03 +0300 (Mon, 26 Aug 2019) $
#$Revision: 217706 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/34/7233436.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_7233436
loop_
_publ_author_name
'Jian-Yong Hu'
'Yong-Jin Pu'
'Yusuke Yamashita'
'Fumiya Satoh'
'So Kawata'
'Hiroshi Katagiri'
'Hisahiro Sasabe'
'Junji Kido'
_publ_section_title
;
 Excimer-emitting single molecules with stacked p-conjugated groups
 covalently linked at the 1,8-positions of naphthalene for highly
 efficient blue and green OLEDs
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3871
_journal_page_last               3878
_journal_paper_doi               10.1039/C3TC30319E
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C46 H30 N2'
_chemical_formula_sum            'C46 H30 N2'
_chemical_formula_weight         610.72
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 109.053(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.227(7)
_cell_length_b                   9.785(2)
_cell_length_c                   21.174(5)
_cell_measurement_reflns_used    16201
_cell_measurement_temperature    93
_cell_measurement_theta_max      30.5963
_cell_measurement_theta_min      1.9238
_cell_volume                     6115(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, Kabuto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            78893
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.14
_diffrn_standards_number         14798
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         13976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0513P)²+2.0525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                12541
_reflns_number_total             13976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2013-1-3871.cif
_cod_data_source_block           pu1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7233436
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 0.58563(3) 0.25418(10) 0.53404(5) 0.0211(2) Uani 1 1 d . . .
N2 N 0.67359(3) 0.35349(10) 0.43340(5) 0.0220(2) Uani 1 1 d . . .
C1 C 0.45621(4) 0.33228(11) 0.27434(6) 0.0198(2) Uani 1 1 d . . .
C2 C 0.41243(4) 0.36208(12) 0.27158(6) 0.0235(2) Uani 1 1 d . . .
H2 H 0.4063 0.3760 0.3122 0.028 Uiso 1 1 calc R . .
C3 C 0.37662(4) 0.37260(13) 0.21073(6) 0.0257(3) Uani 1 1 d . . .
H3 H 0.3470 0.3960 0.2104 0.031 Uiso 1 1 calc R . .
C4 C 0.38479(4) 0.34885(12) 0.15194(6) 0.0249(3) Uani 1 1 d . . .
H4 H 0.3603 0.3507 0.1110 0.030 Uiso 1 1 calc R . .
C5 C 0.42931(4) 0.32147(12) 0.15137(6) 0.0220(2) Uani 1 1 d . . .
C6 C 0.43633(4) 0.29557(12) 0.08940(6) 0.0254(3) Uani 1 1 d . . .
H6 H 0.4112 0.2953 0.0493 0.030 Uiso 1 1 calc R . .
C7 C 0.47869(5) 0.27116(13) 0.08685(6) 0.0271(3) Uani 1 1 d . . .
H7 H 0.4829 0.2494 0.0456 0.033 Uiso 1 1 calc R . .
C8 C 0.51605(4) 0.27847(13) 0.14582(6) 0.0246(2) Uani 1 1 d . . .
H8 H 0.5455 0.2646 0.1432 0.030 Uiso 1 1 calc R . .
C9 C 0.51168(4) 0.30514(12) 0.20778(6) 0.0205(2) Uani 1 1 d . . .
C10 C 0.46688(4) 0.31955(11) 0.21296(6) 0.0197(2) Uani 1 1 d . . .
C11 C 0.48929(4) 0.30744(12) 0.34206(6) 0.0192(2) Uani 1 1 d . . .
C12 C 0.51530(4) 0.18802(12) 0.35760(6) 0.0197(2) Uani 1 1 d . . .
H12 H 0.5112 0.1192 0.3245 0.024 Uiso 1 1 calc R . .
C13 C 0.54694(4) 0.16830(12) 0.42053(6) 0.0202(2) Uani 1 1 d . . .
H13 H 0.5649 0.0877 0.4299 0.024 Uiso 1 1 calc R . .
C14 C 0.55227(4) 0.26761(12) 0.47003(6) 0.0200(2) Uani 1 1 d . . .
C15 C 0.52475(4) 0.38310(12) 0.45627(6) 0.0214(2) Uani 1 1 d . . .
H15 H 0.5272 0.4486 0.4904 0.026 Uiso 1 1 calc R . .
C16 C 0.49367(4) 0.40308(12) 0.39299(6) 0.0209(2) Uani 1 1 d . . .
H16 H 0.4752 0.4825 0.3841 0.025 Uiso 1 1 calc R . .
C17 C 0.61374(4) 0.36026(13) 0.56909(6) 0.0214(2) Uani 1 1 d . . .
C18 C 0.61781(4) 0.49451(13) 0.54924(6) 0.0237(2) Uani 1 1 d . . .
H18 H 0.5993 0.5278 0.5070 0.028 Uiso 1 1 calc R . .
C19 C 0.64985(4) 0.57731(14) 0.59346(6) 0.0266(3) Uani 1 1 d . . .
H19 H 0.6532 0.6691 0.5813 0.032 Uiso 1 1 calc R . .
C20 C 0.67741(4) 0.52861(14) 0.65584(6) 0.0281(3) Uani 1 1 d . . .
H20 H 0.6989 0.5879 0.6852 0.034 Uiso 1 1 calc R . .
C21 C 0.67362(4) 0.39521(14) 0.67508(6) 0.0270(3) Uani 1 1 d . . .
H21 H 0.6924 0.3625 0.7173 0.032 Uiso 1 1 calc R . .
C22 C 0.64165(4) 0.30932(13) 0.63124(6) 0.0226(2) Uani 1 1 d . . .
C23 C 0.63054(4) 0.16654(13) 0.63391(6) 0.0237(2) Uani 1 1 d . . .
C24 C 0.64647(5) 0.06475(14) 0.68237(6) 0.0293(3) Uani 1 1 d . . .
H24 H 0.6698 0.0840 0.7232 0.035 Uiso 1 1 calc R . .
C25 C 0.62760(5) -0.06442(15) 0.66970(7) 0.0332(3) Uani 1 1 d . . .
H25 H 0.6386 -0.1350 0.7018 0.040 Uiso 1 1 calc R . .
C26 C 0.59243(5) -0.09251(14) 0.60997(7) 0.0292(3) Uani 1 1 d . . .
H26 H 0.5796 -0.1815 0.6028 0.035 Uiso 1 1 calc R . .
C27 C 0.57601(4) 0.00659(13) 0.56126(6) 0.0248(2) Uani 1 1 d . . .
H27 H 0.5521 -0.0127 0.5211 0.030 Uiso 1 1 calc R . .
C28 C 0.59600(4) 0.13578(13) 0.57344(6) 0.0216(2) Uani 1 1 d . . .
C29 C 0.55479(4) 0.32352(12) 0.26459(6) 0.0202(2) Uani 1 1 d . . .
C30 C 0.58922(4) 0.22587(12) 0.27654(6) 0.0225(2) Uani 1 1 d . . .
H30 H 0.5852 0.1497 0.2474 0.027 Uiso 1 1 calc R . .
C31 C 0.62912(4) 0.23782(13) 0.33010(6) 0.0228(2) Uani 1 1 d . . .
H31 H 0.6523 0.1712 0.3368 0.027 Uiso 1 1 calc R . .
C32 C 0.63507(4) 0.34780(12) 0.37412(6) 0.0209(2) Uani 1 1 d . . .
C33 C 0.60201(4) 0.45029(12) 0.36068(6) 0.0210(2) Uani 1 1 d . . .
H33 H 0.6064 0.5279 0.3891 0.025 Uiso 1 1 calc R . .
C34 C 0.56282(4) 0.43893(12) 0.30602(6) 0.0204(2) Uani 1 1 d . . .
H34 H 0.5411 0.5105 0.2965 0.025 Uiso 1 1 calc R . .
C35 C 0.69765(4) 0.47162(13) 0.46112(6) 0.0223(2) Uani 1 1 d . . .
C36 C 0.69654(4) 0.60109(13) 0.43269(6) 0.0252(3) Uani 1 1 d . . .
H36 H 0.6774 0.6199 0.3885 0.030 Uiso 1 1 calc R . .
C37 C 0.72452(4) 0.70122(14) 0.47176(7) 0.0299(3) Uani 1 1 d . . .
H37 H 0.7244 0.7901 0.4537 0.036 Uiso 1 1 calc R . .
C38 C 0.75282(5) 0.67444(15) 0.53696(7) 0.0323(3) Uani 1 1 d . . .
H38 H 0.7710 0.7456 0.5627 0.039 Uiso 1 1 calc R . .
C39 C 0.75451(4) 0.54528(15) 0.56423(7) 0.0287(3) Uani 1 1 d . . .
H39 H 0.7741 0.5269 0.6083 0.034 Uiso 1 1 calc R . .
C40 C 0.72707(4) 0.44219(13) 0.52609(6) 0.0243(2) Uani 1 1 d . . .
C41 C 0.72083(4) 0.29992(13) 0.53868(6) 0.0246(2) Uani 1 1 d . . .
C42 C 0.73966(4) 0.21455(15) 0.59389(7) 0.0301(3) Uani 1 1 d . . .
H42 H 0.7618 0.2486 0.6331 0.036 Uiso 1 1 calc R . .
C43 C 0.72556(5) 0.08011(15) 0.59052(7) 0.0335(3) Uani 1 1 d . . .
H43 H 0.7386 0.0208 0.6273 0.040 Uiso 1 1 calc R . .
C44 C 0.69226(5) 0.03041(15) 0.53337(7) 0.0322(3) Uani 1 1 d . . .
H44 H 0.6828 -0.0621 0.5324 0.039 Uiso 1 1 calc R . .
C45 C 0.67267(4) 0.11319(14) 0.47798(7) 0.0276(3) Uani 1 1 d . . .
H45 H 0.6500 0.0790 0.4395 0.033 Uiso 1 1 calc R . .
C46 C 0.68758(4) 0.24826(13) 0.48105(6) 0.0232(2) Uani 1 1 d . . .
N3 N 0.17408(3) 0.61368(11) 0.23711(5) 0.0227(2) Uani 1 1 d . . .
N4 N 0.08513(3) 0.74005(10) 0.04910(5) 0.0207(2) Uani 1 1 d . . .
C47 C 0.01095(4) 0.67328(12) 0.30274(6) 0.0198(2) Uani 1 1 d . . .
C48 C 0.01503(4) 0.70466(12) 0.36822(6) 0.0229(2) Uani 1 1 d . . .
H48 H 0.0444 0.7201 0.3992 0.027 Uiso 1 1 calc R . .
C49 C -0.02263(4) 0.71469(13) 0.39085(6) 0.0245(2) Uani 1 1 d . . .
H49 H -0.0187 0.7411 0.4356 0.029 Uiso 1 1 calc R . .
C50 C -0.06480(4) 0.68614(12) 0.34780(6) 0.0237(2) Uani 1 1 d . . .
H50 H -0.0900 0.6871 0.3635 0.028 Uiso 1 1 calc R . .
C51 C -0.07142(4) 0.65494(12) 0.27966(6) 0.0212(2) Uani 1 1 d . . .
C52 C -0.11556(4) 0.62333(12) 0.23648(6) 0.0238(2) Uani 1 1 d . . .
H52 H -0.1400 0.6195 0.2539 0.029 Uiso 1 1 calc R . .
C53 C -0.12359(4) 0.59822(13) 0.17005(6) 0.0247(2) Uani 1 1 d . . .
H53 H -0.1530 0.5722 0.1421 0.030 Uiso 1 1 calc R . .
C54 C -0.08788(4) 0.61134(12) 0.14342(6) 0.0234(2) Uani 1 1 d . . .
H54 H -0.0940 0.5977 0.0969 0.028 Uiso 1 1 calc R . .
C55 C -0.04424(4) 0.64339(12) 0.18298(6) 0.0203(2) Uani 1 1 d . . .
C56 C -0.03375(4) 0.65692(11) 0.25449(6) 0.0195(2) Uani 1 1 d . . .
C57 C 0.05427(4) 0.65127(12) 0.28837(6) 0.0197(2) Uani 1 1 d . . .
C58 C 0.06167(4) 0.53537(12) 0.25444(6) 0.0202(2) Uani 1 1 d . . .
H58 H 0.0392 0.4658 0.2419 0.024 Uiso 1 1 calc R . .
C59 C 0.10137(4) 0.52074(12) 0.23882(6) 0.0212(2) Uani 1 1 d . . .
H59 H 0.1055 0.4429 0.2146 0.025 Uiso 1 1 calc R . .
C60 C 0.13536(4) 0.62044(12) 0.25875(6) 0.0208(2) Uani 1 1 d . . .
C61 C 0.12969(4) 0.73060(12) 0.29713(6) 0.0222(2) Uani 1 1 d . . .
H61 H 0.1534 0.7952 0.3138 0.027 Uiso 1 1 calc R . .
C62 C 0.08940(4) 0.74603(12) 0.31097(6) 0.0211(2) Uani 1 1 d . . .
H62 H 0.0857 0.8226 0.3363 0.025 Uiso 1 1 calc R . .
C63 C 0.18748(4) 0.71972(13) 0.20261(6) 0.0231(2) Uani 1 1 d . . .
C64 C 0.17171(4) 0.85405(13) 0.19148(6) 0.0259(3) Uani 1 1 d . . .
H64 H 0.1492 0.8870 0.2089 0.031 Uiso 1 1 calc R . .
C65 C 0.19018(5) 0.93788(14) 0.15383(6) 0.0298(3) Uani 1 1 d . . .
H65 H 0.1799 1.0296 0.1453 0.036 Uiso 1 1 calc R . .
C66 C 0.22351(5) 0.89025(16) 0.12837(7) 0.0327(3) Uani 1 1 d . . .
H66 H 0.2361 0.9505 0.1039 0.039 Uiso 1 1 calc R . .
C67 C 0.23832(4) 0.75647(16) 0.13841(6) 0.0302(3) Uani 1 1 d . . .
H67 H 0.2607 0.7242 0.1205 0.036 Uiso 1 1 calc R . .
C68 C 0.21994(4) 0.66912(14) 0.17526(6) 0.0249(3) Uani 1 1 d . . .
C69 C 0.22555(4) 0.52548(14) 0.19158(6) 0.0248(3) Uani 1 1 d . . .
C70 C 0.25074(4) 0.42106(15) 0.17561(6) 0.0295(3) Uani 1 1 d . . .
H70 H 0.2694 0.4399 0.1491 0.035 Uiso 1 1 calc R . .
C71 C 0.24826(4) 0.29002(15) 0.19865(7) 0.0320(3) Uani 1 1 d . . .
H71 H 0.2648 0.2182 0.1872 0.038 Uiso 1 1 calc R . .
C72 C 0.22138(4) 0.26269(14) 0.23886(7) 0.0302(3) Uani 1 1 d . . .
H72 H 0.2209 0.1728 0.2555 0.036 Uiso 1 1 calc R . .
C73 C 0.19537(4) 0.36396(13) 0.25499(6) 0.0261(3) Uani 1 1 d . . .
H73 H 0.1772 0.3446 0.2821 0.031 Uiso 1 1 calc R . .
C74 C 0.19704(4) 0.49495(13) 0.22983(6) 0.0231(2) Uani 1 1 d . . .
C75 C -0.01090(4) 0.67128(12) 0.14772(6) 0.0199(2) Uani 1 1 d . . .
C76 C -0.00536(4) 0.57783(12) 0.10093(6) 0.0208(2) Uani 1 1 d . . .
H76 H -0.0233 0.4972 0.0913 0.025 Uiso 1 1 calc R . .
C77 C 0.02600(4) 0.60162(12) 0.06836(6) 0.0213(2) Uani 1 1 d . . .
H77 H 0.0294 0.5371 0.0368 0.026 Uiso 1 1 calc R . .
C78 C 0.05245(4) 0.71943(12) 0.08166(5) 0.0198(2) Uani 1 1 d . . .
C79 C 0.04632(4) 0.81577(12) 0.12687(6) 0.0207(2) Uani 1 1 d . . .
H79 H 0.0638 0.8973 0.1357 0.025 Uiso 1 1 calc R . .
C80 C 0.01458(4) 0.79180(12) 0.15883(6) 0.0201(2) Uani 1 1 d . . .
H80 H 0.0101 0.8584 0.1887 0.024 Uiso 1 1 calc R . .
C81 C 0.09301(4) 0.86275(12) 0.02041(6) 0.0208(2) Uani 1 1 d . . .
C82 C 0.07083(4) 0.98810(13) 0.01473(6) 0.0238(2) Uani 1 1 d . . .
H82 H 0.0470 1.0015 0.0329 0.029 Uiso 1 1 calc R . .
C83 C 0.08479(5) 1.09270(14) -0.01841(6) 0.0294(3) Uani 1 1 d . . .
H83 H 0.0704 1.1793 -0.0227 0.035 Uiso 1 1 calc R . .
C84 C 0.11977(5) 1.07333(15) -0.04576(7) 0.0341(3) Uani 1 1 d . . .
H84 H 0.1290 1.1472 -0.0674 0.041 Uiso 1 1 calc R . .
C85 C 0.14076(5) 0.94792(14) -0.04147(7) 0.0300(3) Uani 1 1 d . . .
H85 H 0.1640 0.9345 -0.0607 0.036 Uiso 1 1 calc R . .
C86 C 0.12730(4) 0.84094(13) -0.00844(6) 0.0235(2) Uani 1 1 d . . .
C87 C 0.14077(4) 0.69924(13) 0.00295(6) 0.0236(2) Uani 1 1 d . . .
C88 C 0.17350(4) 0.62051(15) -0.01220(6) 0.0284(3) Uani 1 1 d . . .
H88 H 0.1916 0.6593 -0.0360 0.034 Uiso 1 1 calc R . .
C89 C 0.17920(4) 0.48544(15) 0.00800(6) 0.0306(3) Uani 1 1 d . . .
H89 H 0.2012 0.4309 -0.0024 0.037 Uiso 1 1 calc R . .
C90 C 0.15291(4) 0.42817(14) 0.04371(6) 0.0289(3) Uani 1 1 d . . .
H90 H 0.1575 0.3352 0.0572 0.035 Uiso 1 1 calc R . .
C91 C 0.12029(4) 0.50388(13) 0.05990(6) 0.0252(2) Uani 1 1 d . . .
H91 H 0.1028 0.4647 0.0845 0.030 Uiso 1 1 calc R . .
C92 C 0.11425(4) 0.63991(13) 0.03858(6) 0.0216(2) 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
C28 N1 C17 108.24(10) . .
C28 N1 C14 126.80(10) . .
C17 N1 C14 124.95(10) . .
C35 N2 C46 107.77(10) . .
C35 N2 C32 125.72(10) . .
C46 N2 C32 125.22(10) . .
C2 C1 C10 119.66(11) . .
C2 C1 C11 116.21(10) . .
C10 C1 C11 124.04(10) . .
C1 C2 C3 122.29(11) . .
C1 C2 H2 118.9 . .
C3 C2 H2 118.9 . .
C4 C3 C2 119.45(12) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C4 C5 120.86(11) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C4 C5 C6 119.19(11) . .
C4 C5 C10 120.32(11) . .
C6 C5 C10 120.49(11) . .
C7 C6 C5 120.79(11) . .
C7 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C6 C7 C8 119.42(11) . .
C6 C7 H7 120.3 . .
C8 C7 H7 120.3 . .
C9 C8 C7 122.71(12) . .
C9 C8 H8 118.6 . .
C7 C8 H8 118.6 . .
C8 C9 C10 119.11(11) . .
C8 C9 C29 116.29(11) . .
C10 C9 C29 124.53(10) . .
C5 C10 C9 117.04(10) . .
C5 C10 C1 116.92(11) . .
C9 C10 C1 126.04(10) . .
C12 C11 C16 118.27(11) . .
C12 C11 C1 121.99(10) . .
C16 C11 C1 119.70(10) . .
C13 C12 C11 121.19(11) . .
C13 C12 H12 119.4 . .
C11 C12 H12 119.4 . .
C12 C13 C14 119.71(11) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C15 C14 C13 119.54(11) . .
C15 C14 N1 119.03(10) . .
C13 C14 N1 121.43(11) . .
C16 C15 C14 120.38(11) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C15 C16 C11 120.74(11) . .
C15 C16 H16 119.6 . .
C11 C16 H16 119.6 . .
C18 C17 N1 129.66(11) . .
C18 C17 C22 121.55(11) . .
N1 C17 C22 108.72(11) . .
C19 C18 C17 117.56(12) . .
C19 C18 H18 121.2 . .
C17 C18 H18 121.2 . .
C18 C19 C20 121.51(12) . .
C18 C19 H19 119.2 . .
C20 C19 H19 119.2 . .
C21 C20 C19 120.80(12) . .
C21 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C20 C21 C22 118.83(12) . .
C20 C21 H21 120.6 . .
C22 C21 H21 120.6 . .
C21 C22 C17 119.74(12) . .
C21 C22 C23 133.07(12) . .
C17 C22 C23 107.15(11) . .
C24 C23 C28 119.79(12) . .
C24 C23 C22 133.18(12) . .
C28 C23 C22 107.03(11) . .
C25 C24 C23 118.76(12) . .
C25 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
C24 C25 C26 120.77(12) . .
C24 C25 H25 119.6 . .
C26 C25 H25 119.6 . .
C27 C26 C25 121.57(13) . .
C27 C26 H26 119.2 . .
C25 C26 H26 119.2 . .
C26 C27 C28 117.47(12) . .
C26 C27 H27 121.3 . .
C28 C27 H27 121.3 . .
C27 C28 N1 129.46(11) . .
C27 C28 C23 121.60(11) . .
N1 C28 C23 108.86(11) . .
C30 C29 C34 117.87(11) . .
C30 C29 C9 120.04(11) . .
C34 C29 C9 122.07(11) . .
C31 C30 C29 121.46(11) . .
C31 C30 H30 119.3 . .
C29 C30 H30 119.3 . .
C30 C31 C32 119.90(11) . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C31 C32 C33 119.21(11) . .
C31 C32 N2 120.48(11) . .
C33 C32 N2 120.27(11) . .
C34 C33 C32 120.21(11) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C33 C34 C29 121.04(11) . .
C33 C34 H34 119.5 . .
C29 C34 H34 119.5 . .
C36 C35 N2 129.32(11) . .
C36 C35 C40 121.40(11) . .
N2 C35 C40 109.25(11) . .
C37 C36 C35 117.36(12) . .
C37 C36 H36 121.3 . .
C35 C36 H36 121.3 . .
C36 C37 C38 121.76(13) . .
C36 C37 H37 119.1 . .
C38 C37 H37 119.1 . .
C39 C38 C37 120.57(12) . .
C39 C38 H38 119.7 . .
C37 C38 H38 119.7 . .
C38 C39 C40 119.06(12) . .
C38 C39 H39 120.5 . .
C40 C39 H39 120.5 . .
C39 C40 C35 119.80(12) . .
C39 C40 C41 133.18(12) . .
C35 C40 C41 107.01(11) . .
C42 C41 C46 119.83(12) . .
C42 C41 C40 133.21(12) . .
C46 C41 C40 106.94(11) . .
C43 C42 C41 119.00(13) . .
C43 C42 H42 120.5 . .
C41 C42 H42 120.5 . .
C42 C43 C44 120.64(13) . .
C42 C43 H43 119.7 . .
C44 C43 H43 119.7 . .
C45 C44 C43 121.61(13) . .
C45 C44 H44 119.2 . .
C43 C44 H44 119.2 . .
C44 C45 C46 117.62(13) . .
C44 C45 H45 121.2 . .
C46 C45 H45 121.2 . .
C45 C46 N2 129.68(12) . .
C45 C46 C41 121.28(12) . .
N2 C46 C41 109.02(11) . .
C74 N3 C63 107.74(10) . .
C74 N3 C60 126.28(10) . .
C63 N3 C60 123.93(10) . .
C81 N4 C92 108.33(10) . .
C81 N4 C78 125.95(10) . .
C92 N4 C78 125.70(10) . .
C48 C47 C56 118.99(11) . .
C48 C47 C57 116.21(10) . .
C56 C47 C57 124.71(10) . .
C47 C48 C49 122.75(11) . .
C47 C48 H48 118.6 . .
C49 C48 H48 118.6 . .
C50 C49 C48 119.28(11) . .
C50 C49 H49 120.4 . .
C48 C49 H49 120.4 . .
C49 C50 C51 120.72(11) . .
C49 C50 H50 119.6 . .
C51 C50 H50 119.6 . .
C52 C51 C50 119.33(11) . .
C52 C51 C56 120.24(11) . .
C50 C51 C56 120.43(11) . .
C53 C52 C51 121.04(11) . .
C53 C52 H52 119.5 . .
C51 C52 H52 119.5 . .
C52 C53 C54 119.43(11) . .
C52 C53 H53 120.3 . .
C54 C53 H53 120.3 . .
C55 C54 C53 122.00(11) . .
C55 C54 H54 119.0 . .
C53 C54 H54 119.0 . .
C54 C55 C56 119.77(11) . .
C54 C55 C75 116.70(10) . .
C56 C55 C75 123.41(10) . .
C51 C56 C47 117.18(10) . .
C51 C56 C55 116.90(10) . .
C47 C56 C55 125.92(10) . .
C62 C57 C58 118.07(10) . .
C62 C57 C47 119.75(10) . .
C58 C57 C47 122.15(10) . .
C59 C58 C57 120.93(11) . .
C59 C58 H58 119.5 . .
C57 C58 H58 119.5 . .
C58 C59 C60 120.19(11) . .
C58 C59 H59 119.9 . .
C60 C59 H59 119.9 . .
C61 C60 C59 119.05(11) . .
C61 C60 N3 120.29(10) . .
C59 C60 N3 120.57(10) . .
C62 C61 C60 120.15(11) . .
C62 C61 H61 119.9 . .
C60 C61 H61 119.9 . .
C61 C62 C57 121.30(11) . .
C61 C62 H62 119.3 . .
C57 C62 H62 119.3 . .
C64 C63 N3 129.26(11) . .
C64 C63 C68 121.46(11) . .
N3 C63 C68 109.21(11) . .
C65 C64 C63 117.50(12) . .
C65 C64 H64 121.2 . .
C63 C64 H64 121.2 . .
C64 C65 C66 121.55(13) . .
C64 C65 H65 119.2 . .
C66 C65 H65 119.2 . .
C67 C66 C65 120.68(12) . .
C67 C66 H66 119.7 . .
C65 C66 H66 119.7 . .
C66 C67 C68 119.12(12) . .
C66 C67 H67 120.4 . .
C68 C67 H67 120.4 . .
C67 C68 C63 119.63(13) . .
C67 C68 C69 133.44(12) . .
C63 C68 C69 106.88(11) . .
C70 C69 C74 119.51(12) . .
C70 C69 C68 133.46(12) . .
C74 C69 C68 106.99(11) . .
C71 C70 C69 119.47(12) . .
C71 C70 H70 120.3 . .
C69 C70 H70 120.3 . .
C70 C71 C72 120.29(12) . .
C70 C71 H71 119.9 . .
C72 C71 H71 119.9 . .
C73 C72 C71 121.71(13) . .
C73 C72 H72 119.1 . .
C71 C72 H72 119.1 . .
C72 C73 C74 117.55(12) . .
C72 C73 H73 121.2 . .
C74 C73 H73 121.2 . .
C73 C74 N3 129.48(11) . .
C73 C74 C69 121.37(11) . .
N3 C74 C69 109.14(11) . .
C80 C75 C76 118.36(10) . .
C80 C75 C55 121.45(10) . .
C76 C75 C55 120.17(10) . .
C77 C76 C75 120.79(11) . .
C77 C76 H76 119.6 . .
C75 C76 H76 119.6 . .
C76 C77 C78 120.41(11) . .
C76 C77 H77 119.8 . .
C78 C77 H77 119.8 . .
C77 C78 C79 119.41(10) . .
C77 C78 N4 119.49(10) . .
C79 C78 N4 121.10(10) . .
C80 C79 C78 119.83(11) . .
C80 C79 H79 120.1 . .
C78 C79 H79 120.1 . .
C79 C80 C75 121.13(11) . .
C79 C80 H80 119.4 . .
C75 C80 H80 119.4 . .
C82 C81 N4 129.61(11) . .
C82 C81 C86 121.43(11) . .
N4 C81 C86 108.85(10) . .
C83 C82 C81 117.55(11) . .
C83 C82 H82 121.2 . .
C81 C82 H82 121.2 . .
C82 C83 C84 121.52(13) . .
C82 C83 H83 119.2 . .
C84 C83 H83 119.2 . .
C85 C84 C83 120.58(12) . .
C85 C84 H84 119.7 . .
C83 C84 H84 119.7 . .
C84 C85 C86 119.01(12) . .
C84 C85 H85 120.5 . .
C86 C85 H85 120.5 . .
C85 C86 C81 119.85(12) . .
C85 C86 C87 133.08(12) . .
C81 C86 C87 107.05(11) . .
C88 C87 C92 119.70(12) . .
C88 C87 C86 133.20(12) . .
C92 C87 C86 107.07(11) . .
C89 C88 C87 119.05(12) . .
C89 C88 H88 120.5 . .
C87 C88 H88 120.5 . .
C88 C89 C90 120.67(12) . .
C88 C89 H89 119.7 . .
C90 C89 H89 119.7 . .
C91 C90 C89 121.69(13) . .
C91 C90 H90 119.2 . .
C89 C90 H90 119.2 . .
C90 C91 C92 117.40(12) . .
C90 C91 H91 121.3 . .
C92 C91 H91 121.3 . .
C91 C92 N4 129.75(11) . .
C91 C92 C87 121.49(11) . .
N4 C92 C87 108.71(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C28 1.4024(15) .
N1 C17 1.4047(15) .
N1 C14 1.4205(15) .
N2 C35 1.3990(16) .
N2 C46 1.4076(16) .
N2 C32 1.4283(15) .
C1 C2 1.3803(17) .
C1 C10 1.4485(16) .
C1 C11 1.4885(16) .
C2 C3 1.4072(17) .
C2 H2 0.9500 .
C3 C4 1.3697(18) .
C3 H3 0.9500 .
C4 C5 1.4198(18) .
C4 H4 0.9500 .
C5 C6 1.4219(17) .
C5 C10 1.4417(16) .
C6 C7 1.3626(19) .
C6 H6 0.9500 .
C7 C8 1.4051(18) .
C7 H7 0.9500 .
C8 C9 1.3874(17) .
C8 H8 0.9500 .
C9 C10 1.4456(16) .
C9 C29 1.4946(16) .
C11 C12 1.3996(16) .
C11 C16 1.4003(16) .
C12 C13 1.3891(16) .
C12 H12 0.9500 .
C13 C14 1.3988(16) .
C13 H13 0.9500 .
C14 C15 1.3917(17) .
C15 C16 1.3880(17) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.3976(18) .
C17 C22 1.4110(17) .
C18 C19 1.3865(17) .
C18 H18 0.9500 .
C19 C20 1.4036(19) .
C19 H19 0.9500 .
C20 C21 1.3839(19) .
C20 H20 0.9500 .
C21 C22 1.3999(18) .
C21 H21 0.9500 .
C22 C23 1.4451(18) .
C23 C24 1.3996(18) .
C23 C28 1.4112(17) .
C24 C25 1.383(2) .
C24 H24 0.9500 .
C25 C26 1.4051(19) .
C25 H25 0.9500 .
C26 C27 1.3863(18) .
C26 H26 0.9500 .
C27 C28 1.3962(18) .
C27 H27 0.9500 .
C29 C30 1.3984(17) .
C29 C34 1.4014(16) .
C30 C31 1.3890(17) .
C30 H30 0.9500 .
C31 C32 1.3957(17) .
C31 H31 0.9500 .
C32 C33 1.4001(16) .
C33 C34 1.3875(17) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.3981(18) .
C35 C40 1.4123(17) .
C36 C37 1.3914(18) .
C36 H36 0.9500 .
C37 C38 1.400(2) .
C37 H37 0.9500 .
C38 C39 1.383(2) .
C38 H38 0.9500 .
C39 C40 1.3972(18) .
C39 H39 0.9500 .
C40 C41 1.4425(19) .
C41 C42 1.4005(18) .
C41 C46 1.4126(17) .
C42 C43 1.382(2) .
C42 H42 0.9500 .
C43 C44 1.400(2) .
C43 H43 0.9500 .
C44 C45 1.3919(19) .
C44 H44 0.9500 .
C45 C46 1.3957(18) .
C45 H45 0.9500 .
N3 C74 1.3998(16) .
N3 C63 1.4088(16) .
N3 C60 1.4277(15) .
N4 C81 1.4031(15) .
N4 C92 1.4032(15) .
N4 C78 1.4202(14) .
C47 C48 1.3847(16) .
C47 C56 1.4446(17) .
C47 C57 1.4959(16) .
C48 C49 1.4110(17) .
C48 H48 0.9500 .
C49 C50 1.3634(18) .
C49 H49 0.9500 .
C50 C51 1.4224(17) .
C50 H50 0.9500 .
C51 C52 1.4173(17) .
C51 C56 1.4412(16) .
C52 C53 1.3681(18) .
C52 H52 0.9500 .
C53 C54 1.4101(17) .
C53 H53 0.9500 .
C54 C55 1.3827(17) .
C54 H54 0.9500 .
C55 C56 1.4469(16) .
C55 C75 1.4912(16) .
C57 C62 1.3962(16) .
C57 C58 1.4014(16) .
C58 C59 1.3910(16) .
C58 H58 0.9500 .
C59 C60 1.4013(16) .
C59 H59 0.9500 .
C60 C61 1.3955(16) .
C61 C62 1.3901(16) .
C61 H61 0.9500 .
C62 H62 0.9500 .
C63 C64 1.3963(18) .
C63 C68 1.4113(17) .
C64 C65 1.3933(18) .
C64 H64 0.9500 .
C65 C66 1.399(2) .
C65 H65 0.9500 .
C66 C67 1.381(2) .
C66 H66 0.9500 .
C67 C68 1.4004(18) .
C67 H67 0.9500 .
C68 C69 1.4443(19) .
C69 C70 1.3966(18) .
C69 C74 1.4171(17) .
C70 C71 1.383(2) .
C70 H70 0.9500 .
C71 C72 1.403(2) .
C71 H71 0.9500 .
C72 C73 1.3925(18) .
C72 H72 0.9500 .
C73 C74 1.3956(18) .
C73 H73 0.9500 .
C75 C80 1.3988(16) .
C75 C76 1.3998(16) .
C76 C77 1.3894(16) .
C76 H76 0.9500 .
C77 C78 1.3923(16) .
C77 H77 0.9500 .
C78 C79 1.4005(16) .
C79 C80 1.3905(16) .
C79 H79 0.9500 .
C80 H80 0.9500 .
C81 C82 1.3945(17) .
C81 C86 1.4115(16) .
C82 C83 1.3892(18) .
C82 H82 0.9500 .
C83 C84 1.406(2) .
C83 H83 0.9500 .
C84 C85 1.380(2) .
C84 H84 0.9500 .
C85 C86 1.3976(18) .
C85 H85 0.9500 .
C86 C87 1.4462(18) .
C87 C88 1.3982(18) .
C87 C92 1.4141(17) .
C88 C89 1.383(2) .
C88 H88 0.9500 .
C89 C90 1.402(2) .
C89 H89 0.9500 .
C90 C91 1.3899(18) .
C90 H90 0.9500 .
C91 C92 1.3983(18) .
C91 H91 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C10 C1 C2 C3 4.01(18) . . . .
C11 C1 C2 C3 -172.67(11) . . . .
C1 C2 C3 C4 1.91(19) . . . .
C2 C3 C4 C5 -3.61(18) . . . .
C3 C4 C5 C6 179.19(11) . . . .
C3 C4 C5 C10 -0.60(18) . . . .
C4 C5 C6 C7 178.90(12) . . . .
C10 C5 C6 C7 -1.30(18) . . . .
C5 C6 C7 C8 -3.19(19) . . . .
C6 C7 C8 C9 2.30(19) . . . .
C7 C8 C9 C10 3.11(18) . . . .
C7 C8 C9 C29 -174.07(11) . . . .
C4 C5 C10 C9 -173.73(11) . . . .
C6 C5 C10 C9 6.49(16) . . . .
C4 C5 C10 C1 6.26(16) . . . .
C6 C5 C10 C1 -173.53(11) . . . .
C8 C9 C10 C5 -7.28(16) . . . .
C29 C9 C10 C5 169.65(11) . . . .
C8 C9 C10 C1 172.73(11) . . . .
C29 C9 C10 C1 -10.33(18) . . . .
C2 C1 C10 C5 -7.88(16) . . . .
C11 C1 C10 C5 168.52(10) . . . .
C2 C1 C10 C9 172.10(11) . . . .
C11 C1 C10 C9 -11.49(18) . . . .
C2 C1 C11 C12 125.61(12) . . . .
C10 C1 C11 C12 -50.91(16) . . . .
C2 C1 C11 C16 -51.90(15) . . . .
C10 C1 C11 C16 131.59(12) . . . .
C16 C11 C12 C13 -4.32(17) . . . .
C1 C11 C12 C13 178.14(10) . . . .
C11 C12 C13 C14 1.67(17) . . . .
C12 C13 C14 C15 2.04(17) . . . .
C12 C13 C14 N1 -177.15(10) . . . .
C28 N1 C14 C15 136.96(12) . . . .
C17 N1 C14 C15 -42.22(16) . . . .
C28 N1 C14 C13 -43.85(17) . . . .
C17 N1 C14 C13 136.98(12) . . . .
C13 C14 C15 C16 -3.02(17) . . . .
N1 C14 C15 C16 176.19(10) . . . .
C14 C15 C16 C11 0.29(17) . . . .
C12 C11 C16 C15 3.33(17) . . . .
C1 C11 C16 C15 -179.07(10) . . . .
C28 N1 C17 C18 176.16(12) . . . .
C14 N1 C17 C18 -4.53(19) . . . .
C28 N1 C17 C22 -0.69(13) . . . .
C14 N1 C17 C22 178.62(10) . . . .
N1 C17 C18 C19 -177.66(11) . . . .
C22 C17 C18 C19 -1.17(17) . . . .
C17 C18 C19 C20 0.25(18) . . . .
C18 C19 C20 C21 0.41(19) . . . .
C19 C20 C21 C22 -0.15(18) . . . .
C20 C21 C22 C17 -0.74(18) . . . .
C20 C21 C22 C23 176.54(12) . . . .
C18 C17 C22 C21 1.44(17) . . . .
N1 C17 C22 C21 178.59(10) . . . .
C18 C17 C22 C23 -176.49(11) . . . .
N1 C17 C22 C23 0.66(13) . . . .
C21 C22 C23 C24 3.1(2) . . . .
C17 C22 C23 C24 -179.39(13) . . . .
C21 C22 C23 C28 -177.93(13) . . . .
C17 C22 C23 C28 -0.39(13) . . . .
C28 C23 C24 C25 -0.30(19) . . . .
C22 C23 C24 C25 178.59(13) . . . .
C23 C24 C25 C26 -1.3(2) . . . .
C24 C25 C26 C27 1.3(2) . . . .
C25 C26 C27 C28 0.53(19) . . . .
C26 C27 C28 N1 -178.53(12) . . . .
C26 C27 C28 C23 -2.20(18) . . . .
C17 N1 C28 C27 177.13(12) . . . .
C14 N1 C28 C27 -2.2(2) . . . .
C17 N1 C28 C23 0.44(13) . . . .
C14 N1 C28 C23 -178.85(10) . . . .
C24 C23 C28 C27 2.13(18) . . . .
C22 C23 C28 C27 -177.03(11) . . . .
C24 C23 C28 N1 179.13(11) . . . .
C22 C23 C28 N1 -0.03(13) . . . .
C8 C9 C29 C30 -51.20(15) . . . .
C10 C9 C29 C30 131.79(12) . . . .
C8 C9 C29 C34 126.84(12) . . . .
C10 C9 C29 C34 -50.17(16) . . . .
C34 C29 C30 C31 3.86(17) . . . .
C9 C29 C30 C31 -178.02(11) . . . .
C29 C30 C31 C32 1.25(18) . . . .
C30 C31 C32 C33 -4.77(17) . . . .
C30 C31 C32 N2 173.03(11) . . . .
C35 N2 C32 C31 142.78(12) . . . .
C46 N2 C32 C31 -51.79(16) . . . .
C35 N2 C32 C33 -39.44(17) . . . .
C46 N2 C32 C33 125.99(12) . . . .
C31 C32 C33 C34 3.13(17) . . . .
N2 C32 C33 C34 -174.67(10) . . . .
C32 C33 C34 C29 2.08(17) . . . .
C30 C29 C34 C33 -5.51(17) . . . .
C9 C29 C34 C33 176.41(10) . . . .
C46 N2 C35 C36 178.06(12) . . . .
C32 N2 C35 C36 -14.40(19) . . . .
C46 N2 C35 C40 0.26(13) . . . .
C32 N2 C35 C40 167.80(10) . . . .
N2 C35 C36 C37 -179.60(12) . . . .
C40 C35 C36 C37 -2.03(18) . . . .
C35 C36 C37 C38 0.05(19) . . . .
C36 C37 C38 C39 1.4(2) . . . .
C37 C38 C39 C40 -0.9(2) . . . .
C38 C39 C40 C35 -1.04(18) . . . .
C38 C39 C40 C41 179.58(13) . . . .
C36 C35 C40 C39 2.57(18) . . . .
N2 C35 C40 C39 -179.43(11) . . . .
C36 C35 C40 C41 -177.90(11) . . . .
N2 C35 C40 C41 0.10(13) . . . .
C39 C40 C41 C42 0.8(2) . . . .
C35 C40 C41 C42 -178.59(13) . . . .
C39 C40 C41 C46 179.01(13) . . . .
C35 C40 C41 C46 -0.43(13) . . . .
C46 C41 C42 C43 0.72(18) . . . .
C40 C41 C42 C43 178.70(13) . . . .
C41 C42 C43 C44 -1.33(19) . . . .
C42 C43 C44 C45 0.8(2) . . . .
C43 C44 C45 C46 0.38(19) . . . .
C44 C45 C46 N2 -179.27(12) . . . .
C44 C45 C46 C41 -0.99(18) . . . .
C35 N2 C46 C45 177.91(12) . . . .
C32 N2 C46 C45 10.29(19) . . . .
C35 N2 C46 C41 -0.54(13) . . . .
C32 N2 C46 C41 -168.15(10) . . . .
C42 C41 C46 C45 0.46(18) . . . .
C40 C41 C46 C45 -178.00(11) . . . .
C42 C41 C46 N2 179.06(11) . . . .
C40 C41 C46 N2 0.60(13) . . . .
C56 C47 C48 C49 3.30(18) . . . .
C57 C47 C48 C49 -173.47(11) . . . .
C47 C48 C49 C50 3.26(19) . . . .
C48 C49 C50 C51 -3.96(18) . . . .
C49 C50 C51 C52 178.88(11) . . . .
C49 C50 C51 C56 -1.83(18) . . . .
C50 C51 C52 C53 177.32(11) . . . .
C56 C51 C52 C53 -1.97(18) . . . .
C51 C52 C53 C54 -3.51(18) . . . .
C52 C53 C54 C55 2.78(18) . . . .
C53 C54 C55 C56 3.46(18) . . . .
C53 C54 C55 C75 -172.63(11) . . . .
C52 C51 C56 C47 -172.59(11) . . . .
C50 C51 C56 C47 8.13(16) . . . .
C52 C51 C56 C55 7.89(16) . . . .
C50 C51 C56 C55 -171.40(11) . . . .
C48 C47 C56 C51 -8.74(16) . . . .
C57 C47 C56 C51 167.73(10) . . . .
C48 C47 C56 C55 170.74(11) . . . .
C57 C47 C56 C55 -12.79(18) . . . .
C54 C55 C56 C51 -8.57(16) . . . .
C75 C55 C56 C51 167.24(10) . . . .
C54 C55 C56 C47 171.95(11) . . . .
C75 C55 C56 C47 -12.24(18) . . . .
C48 C47 C57 C62 -48.62(15) . . . .
C56 C47 C57 C62 134.83(12) . . . .
C48 C47 C57 C58 129.28(12) . . . .
C56 C47 C57 C58 -47.27(17) . . . .
C62 C57 C58 C59 -5.28(17) . . . .
C47 C57 C58 C59 176.78(11) . . . .
C57 C58 C59 C60 1.97(17) . . . .
C58 C59 C60 C61 3.11(17) . . . .
C58 C59 C60 N3 -173.48(11) . . . .
C74 N3 C60 C61 145.48(12) . . . .
C63 N3 C60 C61 -52.82(16) . . . .
C74 N3 C60 C59 -37.97(17) . . . .
C63 N3 C60 C59 123.72(13) . . . .
C59 C60 C61 C62 -4.77(18) . . . .
N3 C60 C61 C62 171.83(11) . . . .
C60 C61 C62 C57 1.40(18) . . . .
C58 C57 C62 C61 3.61(17) . . . .
C47 C57 C62 C61 -178.40(11) . . . .
C74 N3 C63 C64 175.12(12) . . . .
C60 N3 C63 C64 10.54(19) . . . .
C74 N3 C63 C68 -1.79(13) . . . .
C60 N3 C63 C68 -166.38(10) . . . .
N3 C63 C64 C65 -178.37(12) . . . .
C68 C63 C64 C65 -1.78(18) . . . .
C63 C64 C65 C66 -0.43(19) . . . .
C64 C65 C66 C67 1.8(2) . . . .
C65 C66 C67 C68 -0.82(19) . . . .
C66 C67 C68 C63 -1.35(18) . . . .
C66 C67 C68 C69 175.87(13) . . . .
C64 C63 C68 C67 2.71(18) . . . .
N3 C63 C68 C67 179.91(11) . . . .
C64 C63 C68 C69 -175.18(11) . . . .
N3 C63 C68 C69 2.02(13) . . . .
C67 C68 C69 C70 -1.3(2) . . . .
C63 C68 C69 C70 176.18(13) . . . .
C67 C68 C69 C74 -178.94(13) . . . .
C63 C68 C69 C74 -1.47(13) . . . .
C74 C69 C70 C71 -1.45(18) . . . .
C68 C69 C70 C71 -178.87(13) . . . .
C69 C70 C71 C72 -1.28(19) . . . .
C70 C71 C72 C73 2.2(2) . . . .
C71 C72 C73 C74 -0.23(19) . . . .
C72 C73 C74 N3 178.77(12) . . . .
C72 C73 C74 C69 -2.56(18) . . . .
C63 N3 C74 C73 179.63(12) . . . .
C60 N3 C74 C73 -16.2(2) . . . .
C63 N3 C74 C69 0.84(13) . . . .
C60 N3 C74 C69 164.96(11) . . . .
C70 C69 C74 C73 3.45(18) . . . .
C68 C69 C74 C73 -178.51(11) . . . .
C70 C69 C74 N3 -177.64(10) . . . .
C68 C69 C74 N3 0.40(13) . . . .
C54 C55 C75 C80 126.43(12) . . . .
C56 C55 C75 C80 -49.50(16) . . . .
C54 C55 C75 C76 -51.78(15) . . . .
C56 C55 C75 C76 132.29(12) . . . .
C80 C75 C76 C77 2.59(17) . . . .
C55 C75 C76 C77 -179.14(11) . . . .
C75 C76 C77 C78 -0.16(18) . . . .
C76 C77 C78 C79 -1.75(17) . . . .
C76 C77 C78 N4 178.38(11) . . . .
C81 N4 C78 C77 136.15(12) . . . .
C92 N4 C78 C77 -42.03(16) . . . .
C81 N4 C78 C79 -43.72(17) . . . .
C92 N4 C78 C79 138.10(12) . . . .
C77 C78 C79 C80 1.18(17) . . . .
N4 C78 C79 C80 -178.95(10) . . . .
C78 C79 C80 C75 1.31(17) . . . .
C76 C75 C80 C79 -3.17(17) . . . .
C55 C75 C80 C79 178.59(11) . . . .
C92 N4 C81 C82 176.01(12) . . . .
C78 N4 C81 C82 -2.43(19) . . . .
C92 N4 C81 C86 -0.07(13) . . . .
C78 N4 C81 C86 -178.52(10) . . . .
N4 C81 C82 C83 -177.88(12) . . . .
C86 C81 C82 C83 -2.23(18) . . . .
C81 C82 C83 C84 0.45(19) . . . .
C82 C83 C84 C85 1.3(2) . . . .
C83 C84 C85 C86 -1.2(2) . . . .
C84 C85 C86 C81 -0.60(19) . . . .
C84 C85 C86 C87 177.63(13) . . . .
C82 C81 C86 C85 2.35(18) . . . .
N4 C81 C86 C85 178.81(11) . . . .
C82 C81 C86 C87 -176.30(11) . . . .
N4 C81 C86 C87 0.16(13) . . . .
C85 C86 C87 C88 3.6(2) . . . .
C81 C86 C87 C88 -177.99(13) . . . .
C85 C86 C87 C92 -178.59(13) . . . .
C81 C86 C87 C92 -0.19(13) . . . .
C92 C87 C88 C89 0.12(18) . . . .
C86 C87 C88 C89 177.70(13) . . . .
C87 C88 C89 C90 -0.59(19) . . . .
C88 C89 C90 C91 0.22(19) . . . .
C89 C90 C91 C92 0.61(18) . . . .
C90 C91 C92 N4 -178.08(12) . . . .
C90 C91 C92 C87 -1.08(17) . . . .
C81 N4 C92 C91 177.25(12) . . . .
C78 N4 C92 C91 -4.30(19) . . . .
C81 N4 C92 C87 -0.05(13) . . . .
C78 N4 C92 C87 178.40(10) . . . .
C88 C87 C92 C91 0.74(18) . . . .
C86 C87 C92 C91 -177.42(11) . . . .
C88 C87 C92 N4 178.30(11) . . . .
C86 C87 C92 N4 0.15(13) . . . .
