#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:06:03 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263663 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/78/7127894.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_7127894
loop_
_publ_author_name
'Ueta, Kento'
'Umetani, Masataka'
'Osuka, Atsuhiro'
'Pantoş, G Dan'
'Tanaka, Takayuki'
_publ_section_title
;
 Single- and double-helices of α,α'-dibenzylaminotripyrrin: solution and
 solid state studies.
;
_journal_issue                   21
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2617
_journal_page_last               2620
_journal_paper_doi               10.1039/d1cc00208b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         '2(C42 H31 F6 N5)'
_chemical_formula_sum            'C84 H62 F12 N10'
_chemical_formula_weight         1439.43
_chemical_name_systematic
5,10-bis(p-trifluoromethylphenyl)-1,14-dibenzylaminotripyrrin
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-01-09 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.597(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.0551(4)
_cell_length_b                   17.8120(2)
_cell_length_c                   28.6373(4)
_cell_measurement_reflns_used    17125
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.7690
_cell_measurement_theta_min      2.9150
_cell_volume                     13848.6(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            48086
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.262
_diffrn_reflns_theta_min         2.967
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5952
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         13421
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0858P)²+11.7937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1606
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10368
_reflns_number_total             13421
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00208b2.cif
_cod_data_source_block           190422ueta
_cod_depositor_comments          'Adding full bibliography for 7127894.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7127894
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.43722(8) 0.26123(11) 0.21742(7) 0.0335(4) Uani 1 1 d . . . . .
C2 C 0.43036(8) 0.34241(11) 0.22089(8) 0.0374(5) Uani 1 1 d . . . . .
H1 H 0.4262 0.3781 0.1956 0.045 Uiso 1 1 calc R U . . .
C3 C 0.43113(8) 0.35592(11) 0.26712(8) 0.0374(5) Uani 1 1 d . . . . .
H2 H 0.4275 0.4035 0.2809 0.045 Uiso 1 1 calc R U . . .
C4 C 0.43854(8) 0.28399(11) 0.29253(7) 0.0331(4) Uani 1 1 d . . . . .
C5 C 0.44235(8) 0.27275(11) 0.34080(8) 0.0337(4) Uani 1 1 d . . . . .
C6 C 0.45545(8) 0.20141(11) 0.36513(7) 0.0330(4) Uani 1 1 d . . . . .
C7 C 0.45229(8) 0.17843(12) 0.41070(8) 0.0369(5) Uani 1 1 d . . . . .
H3 H 0.4423 0.2086 0.4339 0.044 Uiso 1 1 calc R U . . .
C8 C 0.46639(8) 0.10297(12) 0.41629(8) 0.0373(5) Uani 1 1 d . . . . .
H4 H 0.4670 0.0725 0.4437 0.045 Uiso 1 1 calc R U . . .
C9 C 0.47937(8) 0.08054(11) 0.37447(7) 0.0328(4) Uani 1 1 d . . . . .
C10 C 0.49821(7) 0.00899(11) 0.36295(7) 0.0329(4) Uani 1 1 d . . . . .
C11 C 0.52672(8) 0.00147(11) 0.33079(7) 0.0327(4) Uani 1 1 d . . . . .
C12 C 0.54602(8) -0.06782(11) 0.31538(8) 0.0368(5) Uani 1 1 d . . . . .
H5 H 0.5395 -0.1173 0.3245 0.044 Uiso 1 1 calc R U . . .
C13 C 0.57453(8) -0.04889(11) 0.28606(8) 0.0375(5) Uani 1 1 d . . . . .
H6 H 0.5927 -0.0818 0.2709 0.045 Uiso 1 1 calc R U . . .
C14 C 0.57192(7) 0.03313(11) 0.28225(7) 0.0325(4) Uani 1 1 d . . . . .
C15 C 0.42385(9) 0.25496(12) 0.12928(8) 0.0388(5) Uani 1 1 d . . . . .
H7 H 0.4368 0.2223 0.1074 0.047 Uiso 1 1 calc R U . . .
H8 H 0.4401 0.3045 0.1303 0.047 Uiso 1 1 calc R U . . .
C16 C 0.36882(9) 0.26517(12) 0.10834(8) 0.0400(5) Uani 1 1 d . . . . .
C17 C 0.33447(9) 0.24526(12) 0.13344(9) 0.0436(5) Uani 1 1 d . . . . .
H9 H 0.3452 0.2234 0.1646 0.052 Uiso 1 1 calc R U . . .
C18 C 0.28416(10) 0.25692(14) 0.11349(11) 0.0540(6) Uani 1 1 d . . . . .
H10 H 0.2610 0.2436 0.1313 0.065 Uiso 1 1 calc R U . . .
C19 C 0.26813(11) 0.28767(17) 0.06821(12) 0.0663(8) Uani 1 1 d . . . . .
H11 H 0.2340 0.2956 0.0546 0.080 Uiso 1 1 calc R U . . .
C20 C 0.30188(13) 0.30687(18) 0.04281(10) 0.0685(9) Uani 1 1 d . . . . .
H12 H 0.2908 0.3276 0.0114 0.082 Uiso 1 1 calc R U . . .
F1 F 0.39752(13) 0.58403(12) 0.42639(12) 0.0814(11) Uani 0.776(8) 1 d . U P A 1
F2 F 0.3514(2) 0.5159(4) 0.4591(3) 0.0792(17) Uani 0.776(8) 1 d . U P A 1
F3 F 0.42748(11) 0.5317(2) 0.49401(12) 0.0750(11) Uani 0.776(8) 1 d . U P A 1
F4 F 0.40293(7) -0.27026(10) 0.44663(7) 0.0826(6) Uani 1 1 d . . . . .
F5 F 0.44634(8) -0.22592(10) 0.51190(6) 0.0745(5) Uani 1 1 d . . . . .
F6 F 0.47984(7) -0.30120(9) 0.47208(7) 0.0723(5) Uani 1 1 d . . . . .
F7 F 0.86030(7) 1.10781(9) 0.08618(6) 0.0640(4) Uani 1 1 d . . . . .
F8 F 0.87823(7) 0.99244(9) 0.08066(7) 0.0668(4) Uani 1 1 d . . . . .
F9 F 0.80738(7) 1.03316(14) 0.04443(6) 0.0888(7) Uani 1 1 d . . . . .
F10 F 0.47433(8) 0.58663(13) 0.10317(6) 0.0936(7) Uani 1 1 d . . . . .
F11 F 0.45078(6) 0.56306(10) 0.16666(7) 0.0710(5) Uani 1 1 d . . . . .
F12 F 0.50714(7) 0.49826(10) 0.14963(8) 0.0891(7) Uani 1 1 d . . . . .
N1 N 0.43727(7) 0.22272(10) 0.17719(6) 0.0357(4) Uani 1 1 d . . . . .
H57 H 0.4459 0.1751 0.1801 0.043 Uiso 1 1 calc R U . . .
N2 N 0.44247(6) 0.22734(9) 0.25980(6) 0.0326(4) Uani 1 1 d . . . . .
N3 N 0.47225(6) 0.14130(9) 0.34406(6) 0.0316(4) Uani 1 1 d . . . . .
H58 H 0.4777 0.1416 0.3151 0.038 Uiso 1 1 calc R U . . .
N4 N 0.54340(6) 0.06238(9) 0.30837(6) 0.0327(4) Uani 1 1 d . . . . .
N5 N 0.59522(7) 0.07596(9) 0.25678(6) 0.0351(4) Uani 1 1 d . . . . .
H59 H 0.5893 0.1245 0.2558 0.042 Uiso 1 1 calc R U . . .
N6 N 0.73045(7) 1.06280(11) 0.38709(7) 0.0430(4) Uani 1 1 d . . . . .
H60 H 0.7468 1.0903 0.4114 0.052 Uiso 1 1 calc R U . . .
N7 N 0.73467(7) 0.99522(10) 0.31729(7) 0.0385(4) Uani 1 1 d . . . . .
N8 N 0.69604(7) 0.87121(9) 0.26008(7) 0.0364(4) Uani 1 1 d . . . . .
H61 H 0.7006 0.8842 0.2905 0.044 Uiso 1 1 calc R U . . .
N9 N 0.67557(7) 0.81676(10) 0.34277(6) 0.0382(4) Uani 1 1 d . . . . .
N10 N 0.69380(7) 0.83786(11) 0.42646(7) 0.0448(4) Uani 1 1 d . . . . .
H62 H 0.6811 0.8424 0.4515 0.054 Uiso 1 1 calc R U . . .
C21 C 0.35211(11) 0.29632(15) 0.06246(9) 0.0533(6) Uani 1 1 d . . . . .
H13 H 0.3750 0.3104 0.0446 0.064 Uiso 1 1 calc R U . . .
C22 C 0.62973(8) 0.04805(12) 0.23039(8) 0.0366(5) Uani 1 1 d . . . . .
H14 H 0.6115 0.0220 0.2007 0.044 Uiso 1 1 calc R U . . .
H15 H 0.6526 0.0116 0.2506 0.044 Uiso 1 1 calc R U . . .
C23 C 0.65847(8) 0.11313(11) 0.21732(8) 0.0357(4) Uani 1 1 d . . . . .
C24 C 0.68867(8) 0.15653(12) 0.25340(8) 0.0392(5) Uani 1 1 d . . . . .
H16 H 0.6915 0.1445 0.2863 0.047 Uiso 1 1 calc R U . . .
C25 C 0.71474(9) 0.21725(13) 0.24189(9) 0.0434(5) Uani 1 1 d . . . . .
H17 H 0.7356 0.2459 0.2668 0.052 Uiso 1 1 calc R U . . .
C26 C 0.71023(9) 0.23594(13) 0.19402(9) 0.0447(5) Uani 1 1 d . . . . .
H18 H 0.7278 0.2776 0.1860 0.054 Uiso 1 1 calc R U . . .
C27 C 0.68002(9) 0.19375(13) 0.15795(9) 0.0437(5) Uani 1 1 d . . . . .
H19 H 0.6767 0.2066 0.1251 0.052 Uiso 1 1 calc R U . . .
C28 C 0.65449(8) 0.13239(12) 0.16959(8) 0.0390(5) Uani 1 1 d . . . . .
H20 H 0.6341 0.1034 0.1445 0.047 Uiso 1 1 calc R U . . .
C29 C 0.43087(8) 0.33514(11) 0.37078(8) 0.0351(4) Uani 1 1 d . . . . .
C30 C 0.38619(9) 0.37323(12) 0.35615(8) 0.0388(5) Uani 1 1 d . . . . .
H21 H 0.3631 0.3589 0.3271 0.047 Uiso 1 1 calc R U . . .
C31 C 0.37501(9) 0.43179(12) 0.38342(9) 0.0435(5) Uani 1 1 d . . . . .
H22 H 0.3445 0.4575 0.3733 0.052 Uiso 1 1 calc R U . . .
C32 C 0.40890(10) 0.45252(12) 0.42571(9) 0.0451(5) Uani 1 1 d . . . . .
C33 C 0.45323(9) 0.41495(13) 0.44137(9) 0.0444(5) Uani 1 1 d . . . . .
H23 H 0.4760 0.4292 0.4706 0.053 Uiso 1 1 calc R U . . .
C34 C 0.46402(9) 0.35604(12) 0.41382(8) 0.0398(5) Uani 1 1 d . . . . .
H24 H 0.4943 0.3298 0.4244 0.048 Uiso 1 1 calc R U . . .
C35 C 0.39696(12) 0.51835(17) 0.45318(12) 0.0651(8) Uani 1 1 d D . . . .
C36 C 0.48646(8) -0.05681(11) 0.38995(7) 0.0343(4) Uani 1 1 d . . . . .
C37 C 0.43756(8) -0.07164(12) 0.39034(8) 0.0385(5) Uani 1 1 d . . . . .
H25 H 0.4122 -0.0390 0.3735 0.046 Uiso 1 1 calc R U . . .
C38 C 0.42552(9) -0.13267(12) 0.41468(8) 0.0408(5) Uani 1 1 d . . . . .
H26 H 0.3921 -0.1423 0.4140 0.049 Uiso 1 1 calc R U . . .
C39 C 0.46206(9) -0.17982(12) 0.43999(8) 0.0400(5) Uani 1 1 d . . . . .
C40 C 0.51088(9) -0.16599(13) 0.44072(9) 0.0452(5) Uani 1 1 d . . . . .
H27 H 0.5360 -0.1982 0.4583 0.054 Uiso 1 1 calc R U . . .
C41 C 0.52301(8) -0.10499(12) 0.41577(8) 0.0396(5) Uani 1 1 d . . . . .
H28 H 0.5565 -0.0959 0.4163 0.048 Uiso 1 1 calc R U . . .
C42 C 0.44802(10) -0.24456(14) 0.46731(10) 0.0530(6) Uani 1 1 d . . . . .
C43 C 0.75097(9) 1.04821(12) 0.35018(8) 0.0398(5) Uani 1 1 d . . . . .
C44 C 0.79252(9) 1.09018(13) 0.34119(9) 0.0437(5) Uani 1 1 d . . . . .
H29 H 0.8107 1.1290 0.3606 0.052 Uiso 1 1 calc R U . . .
C45 C 0.79967(9) 1.06265(13) 0.29995(8) 0.0421(5) Uani 1 1 d . . . . .
H30 H 0.8238 1.0787 0.2841 0.051 Uiso 1 1 calc R U . . .
C46 C 0.76326(8) 1.00330(12) 0.28392(8) 0.0381(5) Uani 1 1 d . . . . .
C47 C 0.75520(8) 0.96319(12) 0.24165(8) 0.0369(5) Uani 1 1 d . . . . .
C48 C 0.71953(8) 0.90320(11) 0.22861(8) 0.0364(4) Uani 1 1 d . . . . .
C49 C 0.70192(8) 0.86717(12) 0.18408(8) 0.0388(5) Uani 1 1 d . . . . .
H31 H 0.7115 0.8777 0.1552 0.047 Uiso 1 1 calc R U . . .
C50 C 0.66769(8) 0.81291(12) 0.18973(8) 0.0384(5) Uani 1 1 d . . . . .
H32 H 0.6499 0.7800 0.1654 0.046 Uiso 1 1 calc R U . . .
C51 C 0.66430(8) 0.81576(11) 0.23744(8) 0.0366(5) Uani 1 1 d . . . . .
C52 C 0.63416(8) 0.77322(11) 0.26164(8) 0.0369(5) Uani 1 1 d . . . . .
C53 C 0.63787(8) 0.77797(11) 0.31029(8) 0.0365(4) Uani 1 1 d . . . . .
C54 C 0.60328(9) 0.74795(12) 0.33588(9) 0.0412(5) Uani 1 1 d . . . . .
H33 H 0.5747 0.7189 0.3224 0.049 Uiso 1 1 calc R U . . .
C55 C 0.61935(9) 0.76907(13) 0.38206(9) 0.0435(5) Uani 1 1 d . . . . .
H34 H 0.6042 0.7593 0.4076 0.052 Uiso 1 1 calc R U . . .
C56 C 0.66517(9) 0.81045(12) 0.38492(8) 0.0393(5) Uani 1 1 d . . . . .
C57 C 0.68208(9) 1.03418(13) 0.38770(8) 0.0426(5) Uani 1 1 d . . . . .
H35 H 0.6795 0.9811 0.3772 0.051 Uiso 1 1 calc R U . . .
H36 H 0.6566 1.0631 0.3644 0.051 Uiso 1 1 calc R U . . .
C58 C 0.67238(9) 1.03938(12) 0.43705(8) 0.0418(5) Uani 1 1 d . . . . .
C59 C 0.62419(10) 1.04287(15) 0.44092(10) 0.0546(6) Uani 1 1 d . . . . .
H37 H 0.5980 1.0464 0.4126 0.065 Uiso 1 1 calc R U . . .
C60 C 0.61394(12) 1.04122(18) 0.48591(12) 0.0665(8) Uani 1 1 d . . . . .
H38 H 0.5807 1.0422 0.4882 0.080 Uiso 1 1 calc R U . . .
C61 C 0.65214(12) 1.03807(16) 0.52758(11) 0.0606(7) Uani 1 1 d . . . . .
H39 H 0.6451 1.0363 0.5583 0.073 Uiso 1 1 calc R U . . .
C62 C 0.69973(10) 1.03756(14) 0.52409(9) 0.0501(6) Uani 1 1 d . . . . .
H40 H 0.7259 1.0371 0.5525 0.060 Uiso 1 1 calc R U . . .
C63 C 0.71012(9) 1.03773(12) 0.47915(8) 0.0425(5) Uani 1 1 d . . . . .
H41 H 0.7434 1.0367 0.4772 0.051 Uiso 1 1 calc R U . . .
C64 C 0.74453(9) 0.86015(13) 0.43168(9) 0.0440(5) Uani 1 1 d . . . . .
H42 H 0.7525 0.9017 0.4554 0.053 Uiso 1 1 calc R U . . .
H43 H 0.7481 0.8795 0.4003 0.053 Uiso 1 1 calc R U . . .
C65 C 0.78123(9) 0.79721(12) 0.44800(8) 0.0400(5) Uani 1 1 d . . . . .
C66 C 0.76733(9) 0.72216(13) 0.44500(8) 0.0435(5) Uani 1 1 d . . . . .
H44 H 0.7336 0.7091 0.4336 0.052 Uiso 1 1 calc R U . . .
C67 C 0.80266(10) 0.66603(14) 0.45866(9) 0.0492(6) Uani 1 1 d . . . . .
H45 H 0.7929 0.6148 0.4563 0.059 Uiso 1 1 calc R U . . .
C68 C 0.85214(10) 0.68445(15) 0.47569(9) 0.0507(6) Uani 1 1 d . . . . .
H46 H 0.8763 0.6461 0.4844 0.061 Uiso 1 1 calc R U . . .
C69 C 0.86582(10) 0.75963(15) 0.47980(9) 0.0499(6) Uani 1 1 d . . . . .
H47 H 0.8994 0.7729 0.4920 0.060 Uiso 1 1 calc R U . . .
C70 C 0.83063(9) 0.81496(14) 0.46619(8) 0.0451(5) Uani 1 1 d . . . . .
H48 H 0.8404 0.8662 0.4693 0.054 Uiso 1 1 calc R U . . .
C71 C 0.78132(8) 0.98429(12) 0.20415(8) 0.0367(5) Uani 1 1 d . . . . .
C72 C 0.77858(8) 1.05746(12) 0.18586(8) 0.0396(5) Uani 1 1 d . . . . .
H49 H 0.7620 1.0951 0.1993 0.048 Uiso 1 1 calc R U . . .
C73 C 0.79952(8) 1.07581(12) 0.14879(8) 0.0412(5) Uani 1 1 d . . . . .
H50 H 0.7976 1.1259 0.1370 0.049 Uiso 1 1 calc R U . . .
C74 C 0.82349(8) 1.02113(13) 0.12856(8) 0.0390(5) Uani 1 1 d . . . . .
C75 C 0.82731(8) 0.94833(13) 0.14680(8) 0.0410(5) Uani 1 1 d . . . . .
H51 H 0.8442 0.9110 0.1335 0.049 Uiso 1 1 calc R U . . .
C76 C 0.80656(8) 0.93044(12) 0.18434(8) 0.0405(5) Uani 1 1 d . . . . .
H52 H 0.8095 0.8808 0.1968 0.049 Uiso 1 1 calc R U . . .
C77 C 0.84233(9) 1.03925(14) 0.08574(9) 0.0463(5) Uani 1 1 d . . . . .
C78 C 0.59669(8) 0.72144(12) 0.23171(8) 0.0377(5) Uani 1 1 d . . . . .
C79 C 0.56248(9) 0.74529(13) 0.19017(9) 0.0439(5) Uani 1 1 d . . . . .
H53 H 0.5625 0.7962 0.1804 0.053 Uiso 1 1 calc R U . . .
C80 C 0.52845(9) 0.69586(14) 0.16293(9) 0.0471(5) Uani 1 1 d . . . . .
H54 H 0.5055 0.7129 0.1346 0.057 Uiso 1 1 calc R U . . .
C81 C 0.52792(9) 0.62136(14) 0.17718(9) 0.0461(5) Uani 1 1 d . . . . .
C82 C 0.56110(9) 0.59701(13) 0.21876(9) 0.0464(5) Uani 1 1 d . . . . .
H55 H 0.5603 0.5464 0.2289 0.056 Uiso 1 1 calc R U . . .
C83 C 0.59552(9) 0.64646(12) 0.24564(9) 0.0427(5) Uani 1 1 d . . . . .
H56 H 0.6186 0.6291 0.2739 0.051 Uiso 1 1 calc R U . . .
C84 C 0.49057(10) 0.56788(15) 0.14872(10) 0.0524(6) Uani 1 1 d . . . . .
F13 F 0.4110(7) 0.4866(9) 0.5069(4) 0.119(6) Uani 0.224(8) 1 d D U P A 2
F14 F 0.4284(7) 0.5672(7) 0.4641(8) 0.134(8) Uani 0.224(8) 1 d D U P A 2
F15 F 0.3541(6) 0.5325(14) 0.4521(7) 0.075(7) Uani 0.224(8) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
N2 C1 N1 121.86(18) . . ?
N2 C1 C2 111.84(18) . . ?
N1 C1 C2 126.28(19) . . ?
C3 C2 C1 105.94(18) . . ?
C3 C2 H1 127.0 . . ?
C1 C2 H1 127.0 . . ?
C2 C3 C4 107.40(18) . . ?
C2 C3 H2 126.3 . . ?
C4 C3 H2 126.3 . . ?
C5 C4 N2 124.69(18) . . ?
C5 C4 C3 126.41(19) . . ?
N2 C4 C3 108.88(17) . . ?
C4 C5 C6 123.82(18) . . ?
C4 C5 C29 119.88(18) . . ?
C6 C5 C29 116.26(18) . . ?
N3 C6 C7 107.06(17) . . ?
N3 C6 C5 123.14(18) . . ?
C7 C6 C5 129.75(19) . . ?
C6 C7 C8 107.88(19) . . ?
C6 C7 H3 126.1 . . ?
C8 C7 H3 126.1 . . ?
C9 C8 C7 107.72(18) . . ?
C9 C8 H4 126.1 . . ?
C7 C8 H4 126.1 . . ?
N3 C9 C8 106.93(17) . . ?
N3 C9 C10 123.53(18) . . ?
C8 C9 C10 129.53(18) . . ?
C11 C10 C9 123.18(18) . . ?
C11 C10 C36 121.08(18) . . ?
C9 C10 C36 115.70(18) . . ?
C10 C11 N4 123.48(18) . . ?
C10 C11 C12 127.57(18) . . ?
N4 C11 C12 108.92(18) . . ?
C13 C12 C11 107.58(18) . . ?
C13 C12 H5 126.2 . . ?
C11 C12 H5 126.2 . . ?
C12 C13 C14 105.72(18) . . ?
C12 C13 H6 127.1 . . ?
C14 C13 H6 127.1 . . ?
N4 C14 N5 121.99(18) . . ?
N4 C14 C13 111.97(18) . . ?
N5 C14 C13 126.03(19) . . ?
N1 C15 C16 114.66(19) . . ?
N1 C15 H7 108.6 . . ?
C16 C15 H7 108.6 . . ?
N1 C15 H8 108.6 . . ?
C16 C15 H8 108.6 . . ?
H7 C15 H8 107.6 . . ?
C17 C16 C21 118.6(2) . . ?
C17 C16 C15 122.3(2) . . ?
C21 C16 C15 119.1(2) . . ?
C16 C17 C18 120.8(2) . . ?
C16 C17 H9 119.6 . . ?
C18 C17 H9 119.6 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H10 120.0 . . ?
C17 C18 H10 120.0 . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 H11 120.2 . . ?
C18 C19 H11 120.2 . . ?
C19 C20 C21 121.0(3) . . ?
C19 C20 H12 119.5 . . ?
C21 C20 H12 119.5 . . ?
C1 N1 C15 123.73(18) . . ?
C1 N1 H57 118.1 . . ?
C15 N1 H57 118.1 . . ?
C1 N2 C4 105.93(16) . . ?
C6 N3 C9 110.39(17) . . ?
C6 N3 H58 124.8 . . ?
C9 N3 H58 124.8 . . ?
C14 N4 C11 105.78(16) . . ?
C14 N5 C22 124.69(17) . . ?
C14 N5 H59 117.7 . . ?
C22 N5 H59 117.7 . . ?
C43 N6 C57 121.69(19) . . ?
C43 N6 H60 119.2 . . ?
C57 N6 H60 119.2 . . ?
C43 N7 C46 104.84(18) . . ?
C48 N8 C51 110.51(18) . . ?
C48 N8 H61 124.7 . . ?
C51 N8 H61 124.7 . . ?
C56 N9 C53 105.19(19) . . ?
C56 N10 C64 122.8(2) . . ?
C56 N10 H62 118.6 . . ?
C64 N10 H62 118.6 . . ?
C20 C21 C16 120.0(3) . . ?
C20 C21 H13 120.0 . . ?
C16 C21 H13 120.0 . . ?
N5 C22 C23 109.40(17) . . ?
N5 C22 H14 109.8 . . ?
C23 C22 H14 109.8 . . ?
N5 C22 H15 109.8 . . ?
C23 C22 H15 109.8 . . ?
H14 C22 H15 108.2 . . ?
C28 C23 C24 118.5(2) . . ?
C28 C23 C22 121.22(19) . . ?
C24 C23 C22 120.3(2) . . ?
C25 C24 C23 120.9(2) . . ?
C25 C24 H16 119.6 . . ?
C23 C24 H16 119.6 . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H17 120.0 . . ?
C24 C25 H17 120.0 . . ?
C27 C26 C25 119.7(2) . . ?
C27 C26 H18 120.2 . . ?
C25 C26 H18 120.2 . . ?
C26 C27 C28 120.2(2) . . ?
C26 C27 H19 119.9 . . ?
C28 C27 H19 119.9 . . ?
C23 C28 C27 120.8(2) . . ?
C23 C28 H20 119.6 . . ?
C27 C28 H20 119.6 . . ?
C30 C29 C34 119.0(2) . . ?
C30 C29 C5 119.94(19) . . ?
C34 C29 C5 121.06(19) . . ?
C31 C30 C29 120.7(2) . . ?
C31 C30 H21 119.6 . . ?
C29 C30 H21 119.6 . . ?
C30 C31 C32 119.3(2) . . ?
C30 C31 H22 120.3 . . ?
C32 C31 H22 120.3 . . ?
C33 C32 C31 121.1(2) . . ?
C33 C32 C35 120.7(2) . . ?
C31 C32 C35 118.2(2) . . ?
C32 C33 C34 119.2(2) . . ?
C32 C33 H23 120.4 . . ?
C34 C33 H23 120.4 . . ?
C33 C34 C29 120.7(2) . . ?
C33 C34 H24 119.7 . . ?
C29 C34 H24 119.7 . . ?
F14 C35 F15 120.1(12) . . ?
F3 C35 F2 109.3(4) . . ?
F3 C35 F1 104.3(3) . . ?
F2 C35 F1 103.9(4) . . ?
F14 C35 C32 116.8(6) . . ?
F15 C35 C32 119.8(11) . . ?
F3 C35 C32 115.9(3) . . ?
F2 C35 C32 113.0(4) . . ?
F1 C35 C32 109.4(3) . . ?
F14 C35 F13 91.1(10) . . ?
F15 C35 F13 95.7(10) . . ?
C32 C35 F13 101.3(4) . . ?
C41 C36 C37 118.01(19) . . ?
C41 C36 C10 122.03(19) . . ?
C37 C36 C10 119.96(18) . . ?
C38 C37 C36 121.2(2) . . ?
C38 C37 H25 119.4 . . ?
C36 C37 H25 119.4 . . ?
C37 C38 C39 120.1(2) . . ?
C37 C38 H26 120.0 . . ?
C39 C38 H26 120.0 . . ?
C38 C39 C40 120.0(2) . . ?
C38 C39 C42 118.9(2) . . ?
C40 C39 C42 121.1(2) . . ?
C39 C40 C41 120.0(2) . . ?
C39 C40 H27 120.0 . . ?
C41 C40 H27 120.0 . . ?
C40 C41 C36 120.7(2) . . ?
C40 C41 H28 119.6 . . ?
C36 C41 H28 119.6 . . ?
F6 C42 F5 106.0(2) . . ?
F6 C42 F4 108.8(2) . . ?
F5 C42 F4 104.6(2) . . ?
F6 C42 C39 112.2(2) . . ?
F5 C42 C39 112.7(2) . . ?
F4 C42 C39 112.1(2) . . ?
N7 C43 N6 123.5(2) . . ?
N7 C43 C44 112.7(2) . . ?
N6 C43 C44 123.8(2) . . ?
C45 C44 C43 105.7(2) . . ?
C45 C44 H29 127.1 . . ?
C43 C44 H29 127.1 . . ?
C44 C45 C46 107.1(2) . . ?
C44 C45 H30 126.5 . . ?
C46 C45 H30 126.5 . . ?
C47 C46 N7 123.5(2) . . ?
C47 C46 C45 126.8(2) . . ?
N7 C46 C45 109.57(19) . . ?
C46 C47 C48 124.1(2) . . ?
C46 C47 C71 120.1(2) . . ?
C48 C47 C71 115.67(19) . . ?
N8 C48 C49 106.91(19) . . ?
N8 C48 C47 123.7(2) . . ?
C49 C48 C47 129.4(2) . . ?
C50 C49 C48 107.8(2) . . ?
C50 C49 H31 126.1 . . ?
C48 C49 H31 126.1 . . ?
C51 C50 C49 107.83(19) . . ?
C51 C50 H32 126.1 . . ?
C49 C50 H32 126.1 . . ?
N8 C51 C50 106.95(19) . . ?
N8 C51 C52 122.7(2) . . ?
C50 C51 C52 130.3(2) . . ?
C53 C52 C51 123.6(2) . . ?
C53 C52 C78 118.8(2) . . ?
C51 C52 C78 117.58(19) . . ?
C52 C53 N9 123.7(2) . . ?
C52 C53 C54 126.7(2) . . ?
N9 C53 C54 109.50(19) . . ?
C55 C54 C53 107.0(2) . . ?
C55 C54 H33 126.5 . . ?
C53 C54 H33 126.5 . . ?
C54 C55 C56 105.6(2) . . ?
C54 C55 H34 127.2 . . ?
C56 C55 H34 127.2 . . ?
N9 C56 N10 123.9(2) . . ?
N9 C56 C55 112.7(2) . . ?
N10 C56 C55 123.4(2) . . ?
N6 C57 C58 112.28(19) . . ?
N6 C57 H35 109.1 . . ?
C58 C57 H35 109.1 . . ?
N6 C57 H36 109.1 . . ?
C58 C57 H36 109.1 . . ?
H35 C57 H36 107.9 . . ?
C59 C58 C63 118.5(2) . . ?
C59 C58 C57 119.2(2) . . ?
C63 C58 C57 122.2(2) . . ?
C58 C59 C60 120.5(3) . . ?
C58 C59 H37 119.7 . . ?
C60 C59 H37 119.7 . . ?
C59 C60 C61 120.1(3) . . ?
C59 C60 H38 119.9 . . ?
C61 C60 H38 119.9 . . ?
C62 C61 C60 119.7(3) . . ?
C62 C61 H39 120.2 . . ?
C60 C61 H39 120.2 . . ?
C61 C62 C63 120.4(3) . . ?
C61 C62 H40 119.8 . . ?
C63 C62 H40 119.8 . . ?
C62 C63 C58 120.8(2) . . ?
C62 C63 H41 119.6 . . ?
C58 C63 H41 119.6 . . ?
N10 C64 C65 113.8(2) . . ?
N10 C64 H42 108.8 . . ?
C65 C64 H42 108.8 . . ?
N10 C64 H43 108.8 . . ?
C65 C64 H43 108.8 . . ?
H42 C64 H43 107.7 . . ?
C70 C65 C66 118.7(2) . . ?
C70 C65 C64 118.9(2) . . ?
C66 C65 C64 122.3(2) . . ?
C65 C66 C67 120.3(2) . . ?
C65 C66 H44 119.8 . . ?
C67 C66 H44 119.8 . . ?
C68 C67 C66 120.4(2) . . ?
C68 C67 H45 119.8 . . ?
C66 C67 H45 119.8 . . ?
C69 C68 C67 119.2(2) . . ?
C69 C68 H46 120.4 . . ?
C67 C68 H46 120.4 . . ?
C70 C69 C68 120.1(2) . . ?
C70 C69 H47 119.9 . . ?
C68 C69 H47 119.9 . . ?
C69 C70 C65 121.2(2) . . ?
C69 C70 H48 119.4 . . ?
C65 C70 H48 119.4 . . ?
C76 C71 C72 118.3(2) . . ?
C76 C71 C47 120.73(19) . . ?
C72 C71 C47 120.9(2) . . ?
C73 C72 C71 121.1(2) . . ?
C73 C72 H49 119.5 . . ?
C71 C72 H49 119.5 . . ?
C72 C73 C74 120.0(2) . . ?
C72 C73 H50 120.0 . . ?
C74 C73 H50 120.0 . . ?
C73 C74 C75 119.7(2) . . ?
C73 C74 C77 120.1(2) . . ?
C75 C74 C77 120.1(2) . . ?
C76 C75 C74 119.9(2) . . ?
C76 C75 H51 120.0 . . ?
C74 C75 H51 120.0 . . ?
C75 C76 C71 120.9(2) . . ?
C75 C76 H52 119.5 . . ?
C71 C76 H52 119.5 . . ?
F7 C77 F9 106.1(2) . . ?
F7 C77 F8 106.3(2) . . ?
F9 C77 F8 104.9(2) . . ?
F7 C77 C74 114.0(2) . . ?
F9 C77 C74 112.2(2) . . ?
F8 C77 C74 112.7(2) . . ?
C79 C78 C83 118.3(2) . . ?
C79 C78 C52 122.3(2) . . ?
C83 C78 C52 119.32(19) . . ?
C80 C79 C78 121.0(2) . . ?
C80 C79 H53 119.5 . . ?
C78 C79 H53 119.5 . . ?
C79 C80 C81 119.9(2) . . ?
C79 C80 H54 120.1 . . ?
C81 C80 H54 120.1 . . ?
C82 C81 C80 119.9(2) . . ?
C82 C81 C84 119.7(2) . . ?
C80 C81 C84 120.4(2) . . ?
C81 C82 C83 120.1(2) . . ?
C81 C82 H55 120.0 . . ?
C83 C82 H55 120.0 . . ?
C82 C83 C78 120.8(2) . . ?
C82 C83 H56 119.6 . . ?
C78 C83 H56 119.6 . . ?
F10 C84 F12 106.9(2) . . ?
F10 C84 F11 106.4(2) . . ?
F12 C84 F11 104.7(2) . . ?
F10 C84 C81 113.5(2) . . ?
F12 C84 C81 113.1(2) . . ?
F11 C84 C81 111.6(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.330(3) . ?
C1 N1 1.341(3) . ?
C1 C2 1.465(3) . ?
C2 C3 1.340(3) . ?
C2 H1 0.9500 . ?
C3 C4 1.462(3) . ?
C3 H2 0.9500 . ?
C4 C5 1.374(3) . ?
C4 N2 1.400(3) . ?
C5 C6 1.451(3) . ?
C5 C29 1.488(3) . ?
C6 N3 1.370(3) . ?
C6 C7 1.392(3) . ?
C7 C8 1.399(3) . ?
C7 H3 0.9500 . ?
C8 C9 1.395(3) . ?
C8 H4 0.9500 . ?
C9 N3 1.372(2) . ?
C9 C10 1.449(3) . ?
C10 C11 1.370(3) . ?
C10 C36 1.486(3) . ?
C11 N4 1.400(3) . ?
C11 C12 1.460(3) . ?
C12 C13 1.340(3) . ?
C12 H5 0.9500 . ?
C13 C14 1.465(3) . ?
C13 H6 0.9500 . ?
C14 N4 1.332(3) . ?
C14 N5 1.335(3) . ?
C15 N1 1.447(3) . ?
C15 C16 1.520(3) . ?
C15 H7 0.9900 . ?
C15 H8 0.9900 . ?
C16 C17 1.386(4) . ?
C16 C21 1.394(3) . ?
C17 C18 1.398(3) . ?
C17 H9 0.9500 . ?
C18 C19 1.375(4) . ?
C18 H10 0.9500 . ?
C19 C20 1.375(5) . ?
C19 H11 0.9500 . ?
C20 C21 1.392(4) . ?
C20 H12 0.9500 . ?
F1 C35 1.401(4) . ?
F2 C35 1.330(7) . ?
F3 C35 1.285(4) . ?
F4 C42 1.335(3) . ?
F5 C42 1.332(3) . ?
F6 C42 1.331(3) . ?
F7 C77 1.320(3) . ?
F8 C77 1.344(3) . ?
F9 C77 1.337(3) . ?
F10 C84 1.312(3) . ?
F11 C84 1.344(3) . ?
F12 C84 1.322(3) . ?
N1 H57 0.8800 . ?
N3 H58 0.8800 . ?
N5 C22 1.458(3) . ?
N5 H59 0.8800 . ?
N6 C43 1.350(3) . ?
N6 C57 1.454(3) . ?
N6 H60 0.8800 . ?
N7 C43 1.331(3) . ?
N7 C46 1.401(3) . ?
N8 C48 1.367(3) . ?
N8 C51 1.378(3) . ?
N8 H61 0.8800 . ?
N9 C56 1.316(3) . ?
N9 C53 1.402(3) . ?
N10 C56 1.348(3) . ?
N10 C64 1.449(3) . ?
N10 H62 0.8800 . ?
C21 H13 0.9500 . ?
C22 C23 1.512(3) . ?
C22 H14 0.9900 . ?
C22 H15 0.9900 . ?
C23 C28 1.386(3) . ?
C23 C24 1.393(3) . ?
C24 C25 1.391(3) . ?
C24 H16 0.9500 . ?
C25 C26 1.385(3) . ?
C25 H17 0.9500 . ?
C26 C27 1.381(3) . ?
C26 H18 0.9500 . ?
C27 C28 1.392(3) . ?
C27 H19 0.9500 . ?
C28 H20 0.9500 . ?
C29 C30 1.394(3) . ?
C29 C34 1.395(3) . ?
C30 C31 1.386(3) . ?
C30 H21 0.9500 . ?
C31 C32 1.388(4) . ?
C31 H22 0.9500 . ?
C32 C33 1.384(4) . ?
C32 C35 1.496(3) . ?
C33 C34 1.391(3) . ?
C33 H23 0.9500 . ?
C34 H24 0.9500 . ?
C35 F14 1.221(11) . ?
C35 F15 1.221(18) . ?
C35 F13 1.592(13) . ?
C36 C41 1.397(3) . ?
C36 C37 1.400(3) . ?
C37 C38 1.378(3) . ?
C37 H25 0.9500 . ?
C38 C39 1.381(3) . ?
C38 H26 0.9500 . ?
C39 C40 1.387(3) . ?
C39 C42 1.501(3) . ?
C40 C41 1.389(3) . ?
C40 H27 0.9500 . ?
C41 H28 0.9500 . ?
C43 C44 1.461(3) . ?
C44 C45 1.340(3) . ?
C44 H29 0.9500 . ?
C45 C46 1.461(3) . ?
C45 H30 0.9500 . ?
C46 C47 1.374(3) . ?
C47 C48 1.447(3) . ?
C47 C71 1.493(3) . ?
C48 C49 1.402(3) . ?
C49 C50 1.400(3) . ?
C49 H31 0.9500 . ?
C50 C51 1.394(3) . ?
C50 H32 0.9500 . ?
C51 C52 1.437(3) . ?
C52 C53 1.373(3) . ?
C52 C78 1.495(3) . ?
C53 C54 1.457(3) . ?
C54 C55 1.339(3) . ?
C54 H33 0.9500 . ?
C55 C56 1.466(3) . ?
C55 H34 0.9500 . ?
C57 C58 1.508(3) . ?
C57 H35 0.9900 . ?
C57 H36 0.9900 . ?
C58 C59 1.385(4) . ?
C58 C63 1.390(3) . ?
C59 C60 1.389(4) . ?
C59 H37 0.9500 . ?
C60 C61 1.390(4) . ?
C60 H38 0.9500 . ?
C61 C62 1.364(4) . ?
C61 H39 0.9500 . ?
C62 C63 1.389(3) . ?
C62 H40 0.9500 . ?
C63 H41 0.9500 . ?
C64 C65 1.514(3) . ?
C64 H42 0.9900 . ?
C64 H43 0.9900 . ?
C65 C70 1.389(3) . ?
C65 C66 1.389(3) . ?
C66 C67 1.393(3) . ?
C66 H44 0.9500 . ?
C67 C68 1.390(4) . ?
C67 H45 0.9500 . ?
C68 C69 1.390(4) . ?
C68 H46 0.9500 . ?
C69 C70 1.380(3) . ?
C69 H47 0.9500 . ?
C70 H48 0.9500 . ?
C71 C76 1.395(3) . ?
C71 C72 1.400(3) . ?
C72 C73 1.376(3) . ?
C72 H49 0.9500 . ?
C73 C74 1.390(3) . ?
C73 H50 0.9500 . ?
C74 C75 1.392(3) . ?
C74 C77 1.488(3) . ?
C75 C76 1.383(3) . ?
C75 H51 0.9500 . ?
C76 H52 0.9500 . ?
C78 C79 1.393(3) . ?
C78 C83 1.397(3) . ?
C79 C80 1.386(3) . ?
C79 H53 0.9500 . ?
C80 C81 1.389(4) . ?
C80 H54 0.9500 . ?
C81 C82 1.383(4) . ?
C81 C84 1.497(3) . ?
C82 C83 1.388(3) . ?
C82 H55 0.9500 . ?
C83 H56 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
_geom_torsion_publ_flag
N2 C1 C2 C3 -0.7(3) . . . . ?
N1 C1 C2 C3 177.7(2) . . . . ?
C1 C2 C3 C4 0.1(2) . . . . ?
C2 C3 C4 C5 178.9(2) . . . . ?
C2 C3 C4 N2 0.4(2) . . . . ?
N2 C4 C5 C6 5.8(3) . . . . ?
C3 C4 C5 C6 -172.5(2) . . . . ?
N2 C4 C5 C29 -171.75(19) . . . . ?
C3 C4 C5 C29 10.0(3) . . . . ?
C4 C5 C6 N3 9.9(3) . . . . ?
C29 C5 C6 N3 -172.48(19) . . . . ?
C4 C5 C6 C7 -167.3(2) . . . . ?
C29 C5 C6 C7 10.3(3) . . . . ?
N3 C6 C7 C8 -1.3(2) . . . . ?
C5 C6 C7 C8 176.2(2) . . . . ?
C6 C7 C8 C9 1.5(3) . . . . ?
C7 C8 C9 N3 -1.1(2) . . . . ?
C7 C8 C9 C10 177.4(2) . . . . ?
N3 C9 C10 C11 24.4(3) . . . . ?
C8 C9 C10 C11 -153.9(2) . . . . ?
N3 C9 C10 C36 -158.12(19) . . . . ?
C8 C9 C10 C36 23.6(3) . . . . ?
C9 C10 C11 N4 4.6(3) . . . . ?
C36 C10 C11 N4 -172.77(19) . . . . ?
C9 C10 C11 C12 -177.6(2) . . . . ?
C36 C10 C11 C12 5.0(3) . . . . ?
C10 C11 C12 C13 -176.1(2) . . . . ?
N4 C11 C12 C13 1.9(2) . . . . ?
C11 C12 C13 C14 -1.4(2) . . . . ?
C12 C13 C14 N4 0.4(2) . . . . ?
C12 C13 C14 N5 179.4(2) . . . . ?
N1 C15 C16 C17 0.2(3) . . . . ?
N1 C15 C16 C21 179.6(2) . . . . ?
C21 C16 C17 C18 -0.7(3) . . . . ?
C15 C16 C17 C18 178.6(2) . . . . ?
C16 C17 C18 C19 0.8(4) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C18 C19 C20 C21 -0.7(4) . . . . ?
N2 C1 N1 C15 169.6(2) . . . . ?
C2 C1 N1 C15 -8.6(3) . . . . ?
C16 C15 N1 C1 -76.6(3) . . . . ?
N1 C1 N2 C4 -177.55(19) . . . . ?
C2 C1 N2 C4 0.9(2) . . . . ?
C5 C4 N2 C1 -179.3(2) . . . . ?
C3 C4 N2 C1 -0.8(2) . . . . ?
C7 C6 N3 C9 0.7(2) . . . . ?
C5 C6 N3 C9 -177.05(19) . . . . ?
C8 C9 N3 C6 0.2(2) . . . . ?
C10 C9 N3 C6 -178.35(19) . . . . ?
N5 C14 N4 C11 -178.27(18) . . . . ?
C13 C14 N4 C11 0.8(2) . . . . ?
C10 C11 N4 C14 176.51(19) . . . . ?
C12 C11 N4 C14 -1.6(2) . . . . ?
N4 C14 N5 C22 175.24(19) . . . . ?
C13 C14 N5 C22 -3.7(3) . . . . ?
C19 C20 C21 C16 0.7(4) . . . . ?
C17 C16 C21 C20 0.0(4) . . . . ?
C15 C16 C21 C20 -179.4(2) . . . . ?
C14 N5 C22 C23 -165.12(19) . . . . ?
N5 C22 C23 C28 -116.2(2) . . . . ?
N5 C22 C23 C24 62.0(3) . . . . ?
C28 C23 C24 C25 -0.8(3) . . . . ?
C22 C23 C24 C25 -179.0(2) . . . . ?
C23 C24 C25 C26 1.0(3) . . . . ?
C24 C25 C26 C27 -0.4(4) . . . . ?
C25 C26 C27 C28 -0.5(4) . . . . ?
C24 C23 C28 C27 -0.1(3) . . . . ?
C22 C23 C28 C27 178.1(2) . . . . ?
C26 C27 C28 C23 0.7(4) . . . . ?
C4 C5 C29 C30 52.4(3) . . . . ?
C6 C5 C29 C30 -125.3(2) . . . . ?
C4 C5 C29 C34 -128.1(2) . . . . ?
C6 C5 C29 C34 54.1(3) . . . . ?
C34 C29 C30 C31 1.0(3) . . . . ?
C5 C29 C30 C31 -179.6(2) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C30 C31 C32 C33 -1.0(4) . . . . ?
C30 C31 C32 C35 177.0(2) . . . . ?
C31 C32 C33 C34 0.7(4) . . . . ?
C35 C32 C33 C34 -177.2(2) . . . . ?
C32 C33 C34 C29 0.4(3) . . . . ?
C30 C29 C34 C33 -1.3(3) . . . . ?
C5 C29 C34 C33 179.3(2) . . . . ?
C33 C32 C35 F14 49.4(14) . . . . ?
C31 C32 C35 F14 -128.7(14) . . . . ?
C33 C32 C35 F15 -151.0(12) . . . . ?
C31 C32 C35 F15 31.0(12) . . . . ?
C33 C32 C35 F3 -7.4(5) . . . . ?
C31 C32 C35 F3 174.6(3) . . . . ?
C33 C32 C35 F2 -134.7(4) . . . . ?
C31 C32 C35 F2 47.3(5) . . . . ?
C33 C32 C35 F1 110.1(3) . . . . ?
C31 C32 C35 F1 -67.9(3) . . . . ?
C33 C32 C35 F13 -47.7(8) . . . . ?
C31 C32 C35 F13 134.3(8) . . . . ?
C11 C10 C36 C41 51.4(3) . . . . ?
C9 C10 C36 C41 -126.2(2) . . . . ?
C11 C10 C36 C37 -129.2(2) . . . . ?
C9 C10 C36 C37 53.3(3) . . . . ?
C41 C36 C37 C38 -1.2(3) . . . . ?
C10 C36 C37 C38 179.4(2) . . . . ?
C36 C37 C38 C39 1.1(3) . . . . ?
C37 C38 C39 C40 -0.3(3) . . . . ?
C37 C38 C39 C42 178.3(2) . . . . ?
C38 C39 C40 C41 -0.4(4) . . . . ?
C42 C39 C40 C41 -178.9(2) . . . . ?
C39 C40 C41 C36 0.3(4) . . . . ?
C37 C36 C41 C40 0.5(3) . . . . ?
C10 C36 C41 C40 179.9(2) . . . . ?
C38 C39 C42 F6 153.0(2) . . . . ?
C40 C39 C42 F6 -28.5(3) . . . . ?
C38 C39 C42 F5 -87.5(3) . . . . ?
C40 C39 C42 F5 91.1(3) . . . . ?
C38 C39 C42 F4 30.2(3) . . . . ?
C40 C39 C42 F4 -151.2(2) . . . . ?
C46 N7 C43 N6 175.2(2) . . . . ?
C46 N7 C43 C44 -3.2(2) . . . . ?
C57 N6 C43 N7 -14.8(3) . . . . ?
C57 N6 C43 C44 163.4(2) . . . . ?
N7 C43 C44 C45 2.6(3) . . . . ?
N6 C43 C44 C45 -175.7(2) . . . . ?
C43 C44 C45 C46 -0.8(2) . . . . ?
C43 N7 C46 C47 -174.1(2) . . . . ?
C43 N7 C46 C45 2.6(2) . . . . ?
C44 C45 C46 C47 175.5(2) . . . . ?
C44 C45 C46 N7 -1.1(3) . . . . ?
N7 C46 C47 C48 -6.0(3) . . . . ?
C45 C46 C47 C48 177.9(2) . . . . ?
N7 C46 C47 C71 169.28(19) . . . . ?
C45 C46 C47 C71 -6.8(3) . . . . ?
C51 N8 C48 C49 0.4(2) . . . . ?
C51 N8 C48 C47 -179.99(19) . . . . ?
C46 C47 C48 N8 -11.7(3) . . . . ?
C71 C47 C48 N8 172.82(18) . . . . ?
C46 C47 C48 C49 167.9(2) . . . . ?
C71 C47 C48 C49 -7.6(3) . . . . ?
N8 C48 C49 C50 -0.3(2) . . . . ?
C47 C48 C49 C50 -179.9(2) . . . . ?
C48 C49 C50 C51 0.1(2) . . . . ?
C48 N8 C51 C50 -0.3(2) . . . . ?
C48 N8 C51 C52 -179.11(19) . . . . ?
C49 C50 C51 N8 0.2(2) . . . . ?
C49 C50 C51 C52 178.8(2) . . . . ?
N8 C51 C52 C53 -7.2(3) . . . . ?
C50 C51 C52 C53 174.3(2) . . . . ?
N8 C51 C52 C78 172.47(19) . . . . ?
C50 C51 C52 C78 -6.0(3) . . . . ?
C51 C52 C53 N9 -8.9(3) . . . . ?
C78 C52 C53 N9 171.36(19) . . . . ?
C51 C52 C53 C54 167.8(2) . . . . ?
C78 C52 C53 C54 -11.9(3) . . . . ?
C56 N9 C53 C52 177.8(2) . . . . ?
C56 N9 C53 C54 0.5(2) . . . . ?
C52 C53 C54 C55 -176.3(2) . . . . ?
N9 C53 C54 C55 0.9(2) . . . . ?
C53 C54 C55 C56 -1.8(2) . . . . ?
C53 N9 C56 N10 177.3(2) . . . . ?
C53 N9 C56 C55 -1.7(2) . . . . ?
C64 N10 C56 N9 -16.1(3) . . . . ?
C64 N10 C56 C55 162.8(2) . . . . ?
C54 C55 C56 N9 2.3(3) . . . . ?
C54 C55 C56 N10 -176.7(2) . . . . ?
C43 N6 C57 C58 164.8(2) . . . . ?
N6 C57 C58 C59 155.1(2) . . . . ?
N6 C57 C58 C63 -27.5(3) . . . . ?
C63 C58 C59 C60 -3.0(4) . . . . ?
C57 C58 C59 C60 174.5(2) . . . . ?
C58 C59 C60 C61 1.7(4) . . . . ?
C59 C60 C61 C62 0.8(5) . . . . ?
C60 C61 C62 C63 -2.1(4) . . . . ?
C61 C62 C63 C58 0.8(4) . . . . ?
C59 C58 C63 C62 1.7(3) . . . . ?
C57 C58 C63 C62 -175.6(2) . . . . ?
C56 N10 C64 C65 -89.5(3) . . . . ?
N10 C64 C65 C70 -163.5(2) . . . . ?
N10 C64 C65 C66 17.2(3) . . . . ?
C70 C65 C66 C67 -1.9(3) . . . . ?
C64 C65 C66 C67 177.4(2) . . . . ?
C65 C66 C67 C68 0.4(4) . . . . ?
C66 C67 C68 C69 1.2(4) . . . . ?
C67 C68 C69 C70 -1.2(4) . . . . ?
C68 C69 C70 C65 -0.4(4) . . . . ?
C66 C65 C70 C69 1.9(3) . . . . ?
C64 C65 C70 C69 -177.4(2) . . . . ?
C46 C47 C71 C76 129.4(2) . . . . ?
C48 C47 C71 C76 -54.9(3) . . . . ?
C46 C47 C71 C72 -54.6(3) . . . . ?
C48 C47 C71 C72 121.1(2) . . . . ?
C76 C71 C72 C73 1.0(3) . . . . ?
C47 C71 C72 C73 -175.1(2) . . . . ?
C71 C72 C73 C74 0.6(3) . . . . ?
C72 C73 C74 C75 -1.7(3) . . . . ?
C72 C73 C74 C77 174.7(2) . . . . ?
C73 C74 C75 C76 1.1(3) . . . . ?
C77 C74 C75 C76 -175.3(2) . . . . ?
C74 C75 C76 C71 0.5(3) . . . . ?
C72 C71 C76 C75 -1.6(3) . . . . ?
C47 C71 C76 C75 174.6(2) . . . . ?
C73 C74 C77 F7 36.9(3) . . . . ?
C75 C74 C77 F7 -146.8(2) . . . . ?
C73 C74 C77 F9 -83.7(3) . . . . ?
C75 C74 C77 F9 92.6(3) . . . . ?
C73 C74 C77 F8 158.2(2) . . . . ?
C75 C74 C77 F8 -25.5(3) . . . . ?
C53 C52 C78 C79 127.4(2) . . . . ?
C51 C52 C78 C79 -52.3(3) . . . . ?
C53 C52 C78 C83 -52.4(3) . . . . ?
C51 C52 C78 C83 127.9(2) . . . . ?
C83 C78 C79 C80 -0.7(4) . . . . ?
C52 C78 C79 C80 179.5(2) . . . . ?
C78 C79 C80 C81 0.5(4) . . . . ?
C79 C80 C81 C82 0.6(4) . . . . ?
C79 C80 C81 C84 178.5(2) . . . . ?
C80 C81 C82 C83 -1.4(4) . . . . ?
C84 C81 C82 C83 -179.3(2) . . . . ?
C81 C82 C83 C78 1.1(4) . . . . ?
C79 C78 C83 C82 0.0(4) . . . . ?
C52 C78 C83 C82 179.8(2) . . . . ?
C82 C81 C84 F10 -156.0(3) . . . . ?
C80 C81 C84 F10 26.0(4) . . . . ?
C82 C81 C84 F12 -34.0(4) . . . . ?
C80 C81 C84 F12 148.1(3) . . . . ?
C82 C81 C84 F11 83.8(3) . . . . ?
C80 C81 C84 F11 -94.2(3) . . . . ?
