#------------------------------------------------------------------------------
#$Date: 2021-06-15 04:02:23 +0300 (Tue, 15 Jun 2021) $
#$Revision: 266448 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/34/1563422.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_1563422
loop_
_publ_author_name
'Sasano, Yoshifumi'
'Maeda, Hiromitsu'
'Tanaka, Hiroki'
'Haketa, Yohei'
'Kobayashi, Yoichi'
'Ishibashi, Yukihide'
'Asahi, Tsuyoshi'
'Morimoto, Tatsuki'
'Yasuda, Nobuhiro'
'Sato, Ryuma'
'Shigeta, Yasuteru'
_publ_section_title
;
 Ion-pairing π-electronic systems: ordered arrangement and
 noncovalent interactions of negatively charged porphyrins
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02260A
_journal_year                    2021
_chemical_formula_sum            'C66 H42 F15 N7 O2'
_chemical_formula_weight         1250.06
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-30 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                103.059(4)
_cell_angle_beta                 93.168(4)
_cell_angle_gamma                93.947(4)
_cell_formula_units_Z            2
_cell_length_a                   7.389(2)
_cell_length_b                   13.345(4)
_cell_length_c                   26.551(8)
_cell_measurement_reflns_used    20573
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.139
_cell_measurement_theta_min      1.732
_cell_volume                     2537.6(13)
_computing_cell_refinement       'Rapid Auto(Rigaku)'
_computing_data_collection       'Rapid Auto(Rigaku)'
_computing_data_reduction        'Rapid Auto(Rigaku)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 29
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       'Oscillation Photograph'
_diffrn_radiation_monochromator  'Si(111) Channel Cut'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7829
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            20573
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        28.017
_diffrn_reflns_theta_max         28.139
_diffrn_reflns_theta_min         1.732
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         9086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0795P)²+1.9652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5951
_reflns_number_total             9086
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02260a2.cif
_cod_data_source_block           171217_ys_8-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        2537.6(14)
_cod_database_code               1563422
_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.
;
_shelx_estimated_absorpt_t_min   0.998
_shelx_estimated_absorpt_t_max   0.998
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.4041(5) 0.1597(3) 0.19617(13) 0.0328(8) Uani 1 1 d . . . . .
C2 C 0.4777(5) 0.1789(2) 0.24846(13) 0.0301(7) Uani 1 1 d . . . . .
C3 C 0.5233(5) 0.1044(3) 0.27415(13) 0.0338(8) Uani 1 1 d . . . . .
H1 H 0.5193 0.0323 0.2597 0.041 Uiso 1 1 calc R U . . .
C4 C 0.5749(5) 0.1532(3) 0.32373(13) 0.0334(8) Uani 1 1 d . . . . .
H2 H 0.6133 0.1213 0.3506 0.040 Uiso 1 1 calc R U . . .
C5 C 0.5619(5) 0.2581(2) 0.32840(12) 0.0307(7) Uani 1 1 d . . . . .
C6 C 0.5980(5) 0.3356(2) 0.37344(12) 0.0290(7) Uani 1 1 d . . . . .
C7 C 0.6082(5) 0.4389(2) 0.37730(12) 0.0303(7) Uani 1 1 d . . . . .
C8 C 0.6510(5) 0.5161(3) 0.42356(13) 0.0326(8) Uani 1 1 d . . . . .
H3 H 0.6704 0.5049 0.4575 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6591(5) 0.6063(3) 0.41093(13) 0.0319(8) Uani 1 1 d . . . . .
H4 H 0.6871 0.6719 0.4339 0.038 Uiso 1 1 calc R U . . .
C10 C 0.6183(5) 0.5870(2) 0.35667(12) 0.0294(7) Uani 1 1 d . . . . .
C11 C 0.6057(4) 0.6620(2) 0.32913(12) 0.0277(7) Uani 1 1 d . . . . .
C12 C 0.5486(5) 0.6456(2) 0.27771(12) 0.0297(7) Uani 1 1 d . . . . .
C13 C 0.5307(5) 0.7212(3) 0.24854(13) 0.0318(8) Uani 1 1 d . . . . .
H5 H 0.5564 0.7935 0.2612 0.038 Uiso 1 1 calc R U . . .
C14 C 0.4725(5) 0.6741(3) 0.20078(13) 0.0322(8) Uani 1 1 d . . . . .
H6 H 0.4502 0.7064 0.1729 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4490(5) 0.5672(2) 0.19828(13) 0.0318(8) Uani 1 1 d . . . . .
C16 C 0.3835(5) 0.4929(3) 0.15614(12) 0.0315(8) Uani 1 1 d . . . . .
C17 C 0.3555(5) 0.3877(3) 0.15252(13) 0.0325(8) Uani 1 1 d . . . . .
C18 C 0.2869(5) 0.3134(3) 0.10841(13) 0.0369(8) Uani 1 1 d . . . . .
H7 H 0.2449 0.3260 0.0761 0.044 Uiso 1 1 calc R U . . .
C19 C 0.2915(5) 0.2214(3) 0.12021(13) 0.0365(8) Uani 1 1 d . . . . .
H8 H 0.2530 0.1562 0.0980 0.044 Uiso 1 1 calc R U . . .
C20 C 0.3634(5) 0.2395(2) 0.17126(12) 0.0314(8) Uani 1 1 d . . . . .
C21 C 0.6315(5) 0.3011(2) 0.42180(12) 0.0300(7) Uani 1 1 d . . . . .
C22 C 0.7965(5) 0.3148(3) 0.44857(13) 0.0346(8) Uani 1 1 d . . . . .
C23 C 0.8255(5) 0.2853(3) 0.49364(13) 0.0364(8) Uani 1 1 d . . . . .
C24 C 0.6863(5) 0.2404(3) 0.51321(13) 0.0362(8) Uani 1 1 d . . . . .
C25 C 0.5213(5) 0.2241(2) 0.48772(12) 0.0324(8) Uani 1 1 d . . . . .
C26 C 0.4947(5) 0.2561(2) 0.44347(13) 0.0309(8) Uani 1 1 d . . . . .
C27 C 0.6535(5) 0.7692(2) 0.35713(12) 0.0294(7) Uani 1 1 d . . . . .
C28 C 0.8258(5) 0.8039(2) 0.37601(13) 0.0320(8) Uani 1 1 d . . . . .
C29 C 0.8736(5) 0.9016(3) 0.40278(13) 0.0352(8) Uani 1 1 d . . . . .
C30 C 0.7453(5) 0.9689(2) 0.41137(14) 0.0362(8) Uani 1 1 d . . . . .
C31 C 0.5718(5) 0.9383(3) 0.39381(13) 0.0341(8) Uani 1 1 d . . . . .
C32 C 0.5285(5) 0.8407(3) 0.36642(13) 0.0316(8) Uani 1 1 d . . . . .
C33 C 0.3388(5) 0.5309(3) 0.10984(13) 0.0338(8) Uani 1 1 d . . . . .
C34 C 0.4702(5) 0.5608(3) 0.08109(14) 0.0387(9) Uani 1 1 d . . . . .
C35 C 0.4314(6) 0.5999(3) 0.03917(14) 0.0408(9) Uani 1 1 d . . . . .
C36 C 0.2577(6) 0.6088(3) 0.02504(13) 0.0423(9) Uani 1 1 d . . . . .
C37 C 0.1242(5) 0.5809(3) 0.05231(13) 0.0388(9) Uani 1 1 d . . . . .
C38 C 0.1659(5) 0.5426(3) 0.09418(13) 0.0371(8) Uani 1 1 d . . . . .
C39 C -0.0753(5) 0.0897(3) 0.18902(13) 0.0328(8) Uani 1 1 d . . . . .
C40 C -0.1005(5) -0.0007(3) 0.15057(13) 0.0338(8) Uani 1 1 d . . . . .
C41 C -0.1769(5) 0.0009(3) 0.10203(13) 0.0365(8) Uani 1 1 d . . . . .
C42 C -0.2036(5) -0.0890(3) 0.06443(14) 0.0431(9) Uani 1 1 d . . . . .
H9 H -0.2522 -0.0887 0.0306 0.052 Uiso 1 1 calc R U . . .
C43 C -0.1597(6) -0.1783(3) 0.07628(15) 0.0449(9) Uani 1 1 d . . . . .
H10 H -0.1816 -0.2405 0.0503 0.054 Uiso 1 1 calc R U . . .
C44 C -0.0858(5) -0.1830(3) 0.12374(14) 0.0395(9) Uani 1 1 d . . . . .
H11 H -0.0590 -0.2474 0.1308 0.047 Uiso 1 1 calc R U . . .
C45 C -0.0505(5) -0.0931(3) 0.16132(14) 0.0369(8) Uani 1 1 d . . . . .
C46 C -0.0047(5) 0.0869(3) 0.23786(13) 0.0310(8) Uani 1 1 d . . . . .
C47 C 0.0433(5) -0.0059(2) 0.24822(13) 0.0323(8) Uani 1 1 d . . . . .
C48 C 0.1014(5) -0.0079(3) 0.29784(13) 0.0374(8) Uani 1 1 d . . . . .
H12 H 0.1292 -0.0711 0.3061 0.045 Uiso 1 1 calc R U . . .
C49 C 0.1188(5) 0.0807(3) 0.33487(14) 0.0381(8) Uani 1 1 d . . . . .
H13 H 0.1608 0.0783 0.3690 0.046 Uiso 1 1 calc R U . . .
C50 C 0.0791(5) 0.1733(3) 0.32566(14) 0.0359(8) Uani 1 1 d . . . . .
H14 H 0.0963 0.2342 0.3526 0.043 Uiso 1 1 calc R U . . .
C51 C 0.0145(5) 0.1774(2) 0.27723(13) 0.0310(8) Uani 1 1 d . . . . .
C52 C -0.1194(5) 0.1812(3) 0.17829(13) 0.0327(8) Uani 1 1 d . . . . .
C53 C -0.0925(5) 0.2717(3) 0.21724(13) 0.0343(8) Uani 1 1 d . . . . .
C54 C -0.1292(5) 0.3632(3) 0.20563(14) 0.0387(9) Uani 1 1 d . . . . .
H15 H -0.1063 0.4262 0.2311 0.046 Uiso 1 1 calc R U . . .
C55 C -0.1988(5) 0.3627(3) 0.15714(14) 0.0392(9) Uani 1 1 d . . . . .
H16 H -0.2254 0.4265 0.1495 0.047 Uiso 1 1 calc R U . . .
C56 C -0.2322(5) 0.2752(3) 0.11917(14) 0.0388(9) Uani 1 1 d . . . . .
H17 H -0.2830 0.2779 0.0859 0.047 Uiso 1 1 calc R U . . .
C57 C -0.1920(5) 0.1840(3) 0.12944(13) 0.0348(8) Uani 1 1 d . . . . .
C58 C -0.3180(6) 0.0934(3) 0.04382(14) 0.0444(9) Uani 1 1 d . . . . .
H18 H -0.4028 0.1485 0.0491 0.053 Uiso 1 1 calc R U . . .
H19 H -0.3909 0.0267 0.0304 0.053 Uiso 1 1 calc R U . . .
C59 C -0.1909(6) 0.1109(3) 0.00459(14) 0.0464(10) Uani 1 1 d . . . . .
H20 H -0.1067 0.0555 -0.0012 0.056 Uiso 1 1 calc R U . . .
H21 H -0.1175 0.1775 0.0178 0.056 Uiso 1 1 calc R U . . .
C60 C -0.2918(6) 0.1121(3) -0.04587(15) 0.0508(10) Uani 1 1 d . . . . .
H30 H -0.3493 0.0429 -0.0617 0.076 Uiso 1 1 calc R U . . .
H31 H -0.2065 0.1332 -0.0693 0.076 Uiso 1 1 calc R U . . .
H32 H -0.3855 0.1611 -0.0396 0.076 Uiso 1 1 calc R U . . .
C61 C 0.1024(5) -0.1857(3) 0.21778(14) 0.0365(8) Uani 1 1 d . . . . .
H22 H 0.2087 -0.1669 0.2435 0.044 Uiso 1 1 calc R U . . .
H23 H 0.1444 -0.2257 0.1850 0.044 Uiso 1 1 calc R U . . .
C62 C -0.0362(5) -0.2509(3) 0.23714(14) 0.0392(9) Uani 1 1 d . . . . .
H24 H -0.1394 -0.2727 0.2106 0.047 Uiso 1 1 calc R U . . .
H25 H -0.0833 -0.2094 0.2688 0.047 Uiso 1 1 calc R U . . .
C63 C 0.0386(5) -0.3443(3) 0.24936(15) 0.0403(9) Uani 1 1 d . . . . .
H33 H 0.0828 -0.3864 0.2180 0.060 Uiso 1 1 calc R U . . .
H34 H -0.0571 -0.3847 0.2620 0.060 Uiso 1 1 calc R U . . .
H35 H 0.1394 -0.3231 0.2761 0.060 Uiso 1 1 calc R U . . .
C64 C -0.0320(5) 0.3582(3) 0.30733(14) 0.0358(8) Uani 1 1 d . . . . .
H26 H -0.0575 0.3372 0.3399 0.043 Uiso 1 1 calc R U . . .
H27 H -0.1310 0.3998 0.2993 0.043 Uiso 1 1 calc R U . . .
C65 C 0.1434(5) 0.4238(3) 0.31572(14) 0.0392(9) Uani 1 1 d . . . . .
H28 H 0.1693 0.4464 0.2836 0.047 Uiso 1 1 calc R U . . .
H29 H 0.2434 0.3832 0.3240 0.047 Uiso 1 1 calc R U . . .
C66 C 0.1339(5) 0.5166(3) 0.35934(15) 0.0442(9) Uani 1 1 d . . . . .
H36 H 0.0293 0.5538 0.3522 0.066 Uiso 1 1 calc R U . . .
H37 H 0.2459 0.5621 0.3625 0.066 Uiso 1 1 calc R U . . .
H38 H 0.1204 0.4943 0.3918 0.066 Uiso 1 1 calc R U . . .
N1 N 0.5045(4) 0.2716(2) 0.28161(10) 0.0294(6) Uani 1 1 d . . . . .
H41 H 0.4875 0.3313 0.2740 0.035 Uiso 1 1 calc R U . . .
N2 N 0.5882(4) 0.4853(2) 0.33690(10) 0.0301(6) Uani 1 1 d . . . . .
N3 N 0.4992(4) 0.5530(2) 0.24593(10) 0.0309(6) Uani 1 1 d . . . . .
H40 H 0.4994 0.4931 0.2546 0.037 Uiso 1 1 calc R U . . .
N4 N 0.3994(4) 0.3411(2) 0.19118(10) 0.0318(6) Uani 1 1 d . . . . .
N5 N -0.2257(4) 0.0924(2) 0.09304(11) 0.0395(7) Uani 1 1 d . . . . .
N6 N 0.0295(4) -0.0918(2) 0.20874(11) 0.0358(7) Uani 1 1 d . . . . .
N7 N -0.0332(4) 0.2664(2) 0.26579(11) 0.0345(7) Uani 1 1 d . . . . .
O1 O 0.3736(4) 0.06915(18) 0.17091(9) 0.0434(6) Uani 1 1 d . . . . .
F1 F 0.9393(3) 0.35743(16) 0.43049(8) 0.0411(5) Uani 1 1 d . . . . .
F2 F 0.9896(3) 0.29900(18) 0.51765(8) 0.0502(6) Uani 1 1 d . . . . .
F3 F 0.7131(3) 0.20946(17) 0.55643(8) 0.0480(6) Uani 1 1 d . . . . .
F4 F 0.3850(3) 0.17762(15) 0.50634(7) 0.0404(5) Uani 1 1 d . . . . .
F5 F 0.3284(3) 0.24350(15) 0.42117(7) 0.0386(5) Uani 1 1 d . . . . .
F6 F 0.9578(3) 0.74040(14) 0.36802(7) 0.0357(5) Uani 1 1 d . . . . .
F7 F 1.0445(3) 0.93210(15) 0.42000(8) 0.0429(5) Uani 1 1 d . . . . .
F8 F 0.7901(3) 1.06445(14) 0.43759(8) 0.0477(6) Uani 1 1 d . . . . .
F9 F 0.4444(3) 1.00385(14) 0.40327(8) 0.0413(5) Uani 1 1 d . . . . .
F10 F 0.3564(3) 0.81390(14) 0.34903(7) 0.0358(5) Uani 1 1 d . . . . .
F11 F 0.6431(3) 0.55187(17) 0.09335(8) 0.0482(6) Uani 1 1 d . . . . .
F12 F 0.5629(3) 0.62826(17) 0.01224(8) 0.0521(6) Uani 1 1 d . . . . .
F13 F 0.2158(4) 0.64368(17) -0.01669(8) 0.0544(6) Uani 1 1 d . . . . .
F14 F -0.0477(3) 0.59018(16) 0.03864(8) 0.0483(6) Uani 1 1 d . . . . .
F15 F 0.0306(3) 0.51812(17) 0.12066(8) 0.0451(5) Uani 1 1 d . . . . .
O2 O 0.4732(4) -0.1192(2) 0.16865(12) 0.0552(8) Uani 1 1 d . . . . .
H2A H 0.446(7) -0.043(4) 0.1729(19) 0.083 Uiso 1 1 d . U . . .
H2B H 0.565(7) -0.118(4) 0.153(2) 0.083 Uiso 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0041 0.0020 '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'
F F 0.0215 0.0127 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0078 0.0041 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0135 0.0075 '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
O1 C1 C20 117.9(3) . . ?
O1 C1 C2 119.1(3) . . ?
C20 C1 C2 123.0(3) . . ?
N1 C2 C3 108.8(3) . . ?
N1 C2 C1 125.8(3) . . ?
C3 C2 C1 125.3(3) . . ?
C4 C3 C2 107.1(3) . . ?
C4 C3 H1 126.5 . . ?
C2 C3 H1 126.5 . . ?
C3 C4 C5 107.9(3) . . ?
C3 C4 H2 126.1 . . ?
C5 C4 H2 126.1 . . ?
N1 C5 C4 107.6(3) . . ?
N1 C5 C6 125.9(3) . . ?
C4 C5 C6 126.5(3) . . ?
C7 C6 C5 127.0(3) . . ?
C7 C6 C21 116.9(3) . . ?
C5 C6 C21 116.2(3) . . ?
C6 C7 N2 125.4(3) . . ?
C6 C7 C8 125.7(3) . . ?
N2 C7 C8 108.9(3) . . ?
C9 C8 C7 107.5(3) . . ?
C9 C8 H3 126.3 . . ?
C7 C8 H3 126.3 . . ?
C8 C9 C10 107.2(3) . . ?
C8 C9 H4 126.4 . . ?
C10 C9 H4 126.4 . . ?
N2 C10 C11 125.5(3) . . ?
N2 C10 C9 109.8(3) . . ?
C11 C10 C9 124.7(3) . . ?
C12 C11 C10 125.6(3) . . ?
C12 C11 C27 116.9(3) . . ?
C10 C11 C27 117.5(3) . . ?
N3 C12 C11 125.3(3) . . ?
N3 C12 C13 107.7(3) . . ?
C11 C12 C13 127.0(3) . . ?
C14 C13 C12 108.2(3) . . ?
C14 C13 H5 125.9 . . ?
C12 C13 H5 125.9 . . ?
C13 C14 C15 108.0(3) . . ?
C13 C14 H6 126.0 . . ?
C15 C14 H6 126.0 . . ?
N3 C15 C16 126.5(3) . . ?
N3 C15 C14 107.5(3) . . ?
C16 C15 C14 126.0(3) . . ?
C15 C16 C17 127.6(3) . . ?
C15 C16 C33 114.6(3) . . ?
C17 C16 C33 117.8(3) . . ?
N4 C17 C16 124.3(3) . . ?
N4 C17 C18 109.6(3) . . ?
C16 C17 C18 126.0(3) . . ?
C19 C18 C17 107.1(3) . . ?
C19 C18 H7 126.4 . . ?
C17 C18 H7 126.4 . . ?
C18 C19 C20 106.8(3) . . ?
C18 C19 H8 126.6 . . ?
C20 C19 H8 126.6 . . ?
N4 C20 C19 110.4(3) . . ?
N4 C20 C1 126.0(3) . . ?
C19 C20 C1 123.4(3) . . ?
C22 C21 C26 115.6(3) . . ?
C22 C21 C6 123.1(3) . . ?
C26 C21 C6 121.3(3) . . ?
F1 C22 C23 116.9(3) . . ?
F1 C22 C21 120.2(3) . . ?
C23 C22 C21 122.8(3) . . ?
F2 C23 C24 120.4(3) . . ?
F2 C23 C22 120.3(3) . . ?
C24 C23 C22 119.3(3) . . ?
F3 C24 C25 120.0(3) . . ?
F3 C24 C23 120.0(3) . . ?
C25 C24 C23 119.9(3) . . ?
F4 C25 C24 119.9(3) . . ?
F4 C25 C26 120.3(3) . . ?
C24 C25 C26 119.8(3) . . ?
F5 C26 C25 117.7(3) . . ?
F5 C26 C21 119.7(3) . . ?
C25 C26 C21 122.6(3) . . ?
C28 C27 C32 115.4(3) . . ?
C28 C27 C11 121.9(3) . . ?
C32 C27 C11 122.8(3) . . ?
F6 C28 C29 116.9(3) . . ?
F6 C28 C27 119.8(3) . . ?
C29 C28 C27 123.3(3) . . ?
F7 C29 C30 119.9(3) . . ?
F7 C29 C28 121.0(3) . . ?
C30 C29 C28 119.1(3) . . ?
F8 C30 C31 120.3(3) . . ?
F8 C30 C29 119.7(3) . . ?
C31 C30 C29 120.0(3) . . ?
F9 C31 C30 120.1(3) . . ?
F9 C31 C32 120.3(3) . . ?
C30 C31 C32 119.6(3) . . ?
F10 C32 C31 117.8(3) . . ?
F10 C32 C27 119.6(3) . . ?
C31 C32 C27 122.6(3) . . ?
C38 C33 C34 115.9(3) . . ?
C38 C33 C16 122.3(3) . . ?
C34 C33 C16 121.7(3) . . ?
F11 C34 C35 117.3(3) . . ?
F11 C34 C33 120.2(3) . . ?
C35 C34 C33 122.5(4) . . ?
F12 C35 C36 120.1(3) . . ?
F12 C35 C34 120.7(4) . . ?
C36 C35 C34 119.2(4) . . ?
F13 C36 C37 119.2(4) . . ?
F13 C36 C35 120.3(4) . . ?
C37 C36 C35 120.4(3) . . ?
F14 C37 C36 120.6(3) . . ?
F14 C37 C38 119.9(4) . . ?
C36 C37 C38 119.4(4) . . ?
F15 C38 C33 119.9(3) . . ?
F15 C38 C37 117.5(3) . . ?
C33 C38 C37 122.6(4) . . ?
C52 C39 C46 120.4(3) . . ?
C52 C39 C40 120.0(3) . . ?
C46 C39 C40 119.6(3) . . ?
C41 C40 C39 119.9(3) . . ?
C41 C40 C45 120.4(3) . . ?
C39 C40 C45 119.7(3) . . ?
N5 C41 C42 121.6(3) . . ?
N5 C41 C40 118.8(3) . . ?
C42 C41 C40 119.6(3) . . ?
C43 C42 C41 119.0(3) . . ?
C43 C42 H9 120.5 . . ?
C41 C42 H9 120.5 . . ?
C42 C43 C44 123.1(4) . . ?
C42 C43 H10 118.5 . . ?
C44 C43 H10 118.5 . . ?
C43 C44 C45 118.9(3) . . ?
C43 C44 H11 120.6 . . ?
C45 C44 H11 120.6 . . ?
N6 C45 C44 121.9(3) . . ?
N6 C45 C40 119.1(3) . . ?
C44 C45 C40 119.0(3) . . ?
C39 C46 C47 120.1(3) . . ?
C39 C46 C51 119.7(3) . . ?
C47 C46 C51 120.2(3) . . ?
N6 C47 C48 122.2(3) . . ?
N6 C47 C46 118.8(3) . . ?
C48 C47 C46 119.0(3) . . ?
C49 C48 C47 119.3(3) . . ?
C49 C48 H12 120.3 . . ?
C47 C48 H12 120.3 . . ?
C48 C49 C50 123.2(3) . . ?
C48 C49 H13 118.4 . . ?
C50 C49 H13 118.4 . . ?
C51 C50 C49 119.0(3) . . ?
C51 C50 H14 120.5 . . ?
C49 C50 H14 120.5 . . ?
N7 C51 C50 122.1(3) . . ?
N7 C51 C46 118.6(3) . . ?
C50 C51 C46 119.3(3) . . ?
C39 C52 C57 120.5(3) . . ?
C39 C52 C53 119.4(3) . . ?
C57 C52 C53 120.0(3) . . ?
N7 C53 C54 121.7(3) . . ?
N7 C53 C52 119.2(3) . . ?
C54 C53 C52 119.1(3) . . ?
C55 C54 C53 118.9(3) . . ?
C55 C54 H15 120.5 . . ?
C53 C54 H15 120.5 . . ?
C56 C55 C54 123.0(3) . . ?
C56 C55 H16 118.5 . . ?
C54 C55 H16 118.5 . . ?
C57 C56 C55 119.0(3) . . ?
C57 C56 H17 120.5 . . ?
C55 C56 H17 120.5 . . ?
C56 C57 N5 121.9(3) . . ?
C56 C57 C52 119.9(3) . . ?
N5 C57 C52 118.2(3) . . ?
N5 C58 C59 112.9(3) . . ?
N5 C58 H18 109.0 . . ?
C59 C58 H18 109.0 . . ?
N5 C58 H19 109.0 . . ?
C59 C58 H19 109.0 . . ?
H18 C58 H19 107.8 . . ?
C58 C59 C60 111.3(4) . . ?
C58 C59 H20 109.4 . . ?
C60 C59 H20 109.4 . . ?
C58 C59 H21 109.4 . . ?
C60 C59 H21 109.4 . . ?
H20 C59 H21 108.0 . . ?
C59 C60 H30 109.5 . . ?
C59 C60 H31 109.5 . . ?
H30 C60 H31 109.5 . . ?
C59 C60 H32 109.5 . . ?
H30 C60 H32 109.5 . . ?
H31 C60 H32 109.5 . . ?
N6 C61 C62 111.5(3) . . ?
N6 C61 H22 109.3 . . ?
C62 C61 H22 109.3 . . ?
N6 C61 H23 109.3 . . ?
C62 C61 H23 109.3 . . ?
H22 C61 H23 108.0 . . ?
C61 C62 C63 112.3(3) . . ?
C61 C62 H24 109.1 . . ?
C63 C62 H24 109.1 . . ?
C61 C62 H25 109.1 . . ?
C63 C62 H25 109.1 . . ?
H24 C62 H25 107.9 . . ?
C62 C63 H33 109.5 . . ?
C62 C63 H34 109.5 . . ?
H33 C63 H34 109.5 . . ?
C62 C63 H35 109.5 . . ?
H33 C63 H35 109.5 . . ?
H34 C63 H35 109.5 . . ?
N7 C64 C65 113.5(3) . . ?
N7 C64 H26 108.9 . . ?
C65 C64 H26 108.9 . . ?
N7 C64 H27 108.9 . . ?
C65 C64 H27 108.9 . . ?
H26 C64 H27 107.7 . . ?
C64 C65 C66 110.2(3) . . ?
C64 C65 H28 109.6 . . ?
C66 C65 H28 109.6 . . ?
C64 C65 H29 109.6 . . ?
C66 C65 H29 109.6 . . ?
H28 C65 H29 108.1 . . ?
C65 C66 H36 109.5 . . ?
C65 C66 H37 109.5 . . ?
H36 C66 H37 109.5 . . ?
C65 C66 H38 109.5 . . ?
H36 C66 H38 109.5 . . ?
H37 C66 H38 109.5 . . ?
C2 N1 C5 108.6(3) . . ?
C2 N1 H41 125.7 . . ?
C5 N1 H41 125.7 . . ?
C10 N2 C7 106.6(3) . . ?
C12 N3 C15 108.6(3) . . ?
C12 N3 H40 125.7 . . ?
C15 N3 H40 125.7 . . ?
C20 N4 C17 105.9(3) . . ?
C41 N5 C57 122.4(3) . . ?
C41 N5 C58 119.1(3) . . ?
C57 N5 C58 118.5(3) . . ?
C45 N6 C47 122.1(3) . . ?
C45 N6 C61 118.9(3) . . ?
C47 N6 C61 118.9(3) . . ?
C51 N7 C53 122.5(3) . . ?
C51 N7 C64 119.1(3) . . ?
C53 N7 C64 118.3(3) . . ?
H2A O2 H2B 99(4) . . ?
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 O1 1.241(4) . ?
C1 C20 1.415(5) . ?
C1 C2 1.423(5) . ?
C2 N1 1.341(4) . ?
C2 C3 1.377(4) . ?
C3 C4 1.351(5) . ?
C3 H1 0.9500 . ?
C4 C5 1.388(5) . ?
C4 H2 0.9500 . ?
C5 N1 1.345(4) . ?
C5 C6 1.392(5) . ?
C6 C7 1.356(5) . ?
C6 C21 1.473(4) . ?
C7 N2 1.360(4) . ?
C7 C8 1.418(5) . ?
C8 C9 1.319(5) . ?
C8 H3 0.9500 . ?
C9 C10 1.416(5) . ?
C9 H4 0.9500 . ?
C10 N2 1.337(4) . ?
C10 C11 1.373(4) . ?
C11 C12 1.370(4) . ?
C11 C27 1.465(4) . ?
C12 N3 1.344(4) . ?
C12 C13 1.412(4) . ?
C13 C14 1.315(5) . ?
C13 H5 0.9500 . ?
C14 C15 1.412(5) . ?
C14 H6 0.9500 . ?
C15 N3 1.357(4) . ?
C15 C16 1.358(5) . ?
C16 C17 1.384(5) . ?
C16 C33 1.462(4) . ?
C17 N4 1.351(4) . ?
C17 C18 1.397(5) . ?
C18 C19 1.336(5) . ?
C18 H7 0.9500 . ?
C19 C20 1.390(5) . ?
C19 H8 0.9500 . ?
C20 N4 1.342(4) . ?
C21 C22 1.357(5) . ?
C21 C26 1.360(5) . ?
C22 F1 1.328(4) . ?
C22 C23 1.352(5) . ?
C23 F2 1.320(4) . ?
C23 C24 1.342(5) . ?
C24 F3 1.314(4) . ?
C24 C25 1.341(5) . ?
C25 F4 1.323(4) . ?
C25 C26 1.347(5) . ?
C26 F5 1.317(4) . ?
C27 C28 1.352(5) . ?
C27 C32 1.366(5) . ?
C28 F6 1.330(4) . ?
C28 C29 1.350(5) . ?
C29 F7 1.323(4) . ?
C29 C30 1.343(5) . ?
C30 F8 1.318(4) . ?
C30 C31 1.343(5) . ?
C31 F9 1.325(4) . ?
C31 C32 1.348(5) . ?
C32 F10 1.325(4) . ?
C33 C38 1.352(5) . ?
C33 C34 1.360(5) . ?
C34 F11 1.321(4) . ?
C34 C35 1.357(5) . ?
C35 F12 1.322(4) . ?
C35 C36 1.338(6) . ?
C36 F13 1.325(4) . ?
C36 C37 1.336(5) . ?
C37 F14 1.323(4) . ?
C37 C38 1.354(5) . ?
C38 F15 1.318(4) . ?
C39 C52 1.371(5) . ?
C39 C46 1.380(5) . ?
C39 C40 1.387(5) . ?
C40 C41 1.383(5) . ?
C40 C45 1.396(5) . ?
C41 N5 1.364(4) . ?
C41 C42 1.371(5) . ?
C42 C43 1.355(5) . ?
C42 H9 0.9500 . ?
C43 C44 1.362(5) . ?
C43 H10 0.9500 . ?
C44 C45 1.375(5) . ?
C44 H11 0.9500 . ?
C45 N6 1.357(4) . ?
C46 C47 1.392(4) . ?
C46 C51 1.400(5) . ?
C47 N6 1.361(4) . ?
C47 C48 1.370(5) . ?
C48 C49 1.350(5) . ?
C48 H12 0.9500 . ?
C49 C50 1.361(5) . ?
C49 H13 0.9500 . ?
C50 C51 1.361(5) . ?
C50 H14 0.9500 . ?
C51 N7 1.355(4) . ?
C52 C57 1.385(5) . ?
C52 C53 1.396(5) . ?
C53 N7 1.357(4) . ?
C53 C54 1.366(5) . ?
C54 C55 1.358(5) . ?
C54 H15 0.9500 . ?
C55 C56 1.357(5) . ?
C55 H16 0.9500 . ?
C56 C57 1.355(5) . ?
C56 H17 0.9500 . ?
C57 N5 1.375(5) . ?
C58 N5 1.444(4) . ?
C58 C59 1.486(5) . ?
C58 H18 0.9900 . ?
C58 H19 0.9900 . ?
C59 C60 1.501(5) . ?
C59 H20 0.9900 . ?
C59 H21 0.9900 . ?
C60 H30 0.9800 . ?
C60 H31 0.9800 . ?
C60 H32 0.9800 . ?
C61 N6 1.461(4) . ?
C61 C62 1.486(5) . ?
C61 H22 0.9900 . ?
C61 H23 0.9900 . ?
C62 C63 1.491(5) . ?
C62 H24 0.9900 . ?
C62 H25 0.9900 . ?
C63 H33 0.9800 . ?
C63 H34 0.9800 . ?
C63 H35 0.9800 . ?
C64 N7 1.451(4) . ?
C64 C65 1.489(5) . ?
C64 H26 0.9900 . ?
C64 H27 0.9900 . ?
C65 C66 1.500(5) . ?
C65 H28 0.9900 . ?
C65 H29 0.9900 . ?
C66 H36 0.9800 . ?
C66 H37 0.9800 . ?
C66 H38 0.9800 . ?
N1 H41 0.8800 . ?
N3 H40 0.8800 . ?
O2 H2A 1.03(5) . ?
O2 H2B 0.82(5) . ?
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
O1 C1 C2 N1 -174.6(3) . . . . ?
C20 C1 C2 N1 5.4(6) . . . . ?
O1 C1 C2 C3 1.6(6) . . . . ?
C20 C1 C2 C3 -178.5(3) . . . . ?
N1 C2 C3 C4 1.2(4) . . . . ?
C1 C2 C3 C4 -175.5(3) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 N1 -0.6(4) . . . . ?
C3 C4 C5 C6 178.2(3) . . . . ?
N1 C5 C6 C7 -10.4(6) . . . . ?
C4 C5 C6 C7 171.0(4) . . . . ?
N1 C5 C6 C21 170.7(3) . . . . ?
C4 C5 C6 C21 -7.9(5) . . . . ?
C5 C6 C7 N2 -1.4(6) . . . . ?
C21 C6 C7 N2 177.5(3) . . . . ?
C5 C6 C7 C8 -177.8(3) . . . . ?
C21 C6 C7 C8 1.1(5) . . . . ?
C6 C7 C8 C9 176.0(3) . . . . ?
N2 C7 C8 C9 -0.9(4) . . . . ?
C7 C8 C9 C10 1.0(4) . . . . ?
C8 C9 C10 N2 -0.7(4) . . . . ?
C8 C9 C10 C11 177.1(3) . . . . ?
N2 C10 C11 C12 4.6(6) . . . . ?
C9 C10 C11 C12 -173.0(3) . . . . ?
N2 C10 C11 C27 -176.8(3) . . . . ?
C9 C10 C11 C27 5.7(5) . . . . ?
C10 C11 C12 N3 -1.3(6) . . . . ?
C27 C11 C12 N3 -180.0(3) . . . . ?
C10 C11 C12 C13 178.7(3) . . . . ?
C27 C11 C12 C13 0.0(5) . . . . ?
N3 C12 C13 C14 -0.1(4) . . . . ?
C11 C12 C13 C14 179.9(3) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
C13 C14 C15 N3 -1.3(4) . . . . ?
C13 C14 C15 C16 177.1(4) . . . . ?
N3 C15 C16 C17 -0.6(6) . . . . ?
C14 C15 C16 C17 -178.7(4) . . . . ?
N3 C15 C16 C33 179.5(3) . . . . ?
C14 C15 C16 C33 1.3(5) . . . . ?
C15 C16 C17 N4 -3.6(6) . . . . ?
C33 C16 C17 N4 176.3(3) . . . . ?
C15 C16 C17 C18 179.7(4) . . . . ?
C33 C16 C17 C18 -0.3(6) . . . . ?
N4 C17 C18 C19 -0.8(4) . . . . ?
C16 C17 C18 C19 176.3(4) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C18 C19 C20 N4 1.2(4) . . . . ?
C18 C19 C20 C1 -174.3(3) . . . . ?
O1 C1 C20 N4 -174.9(3) . . . . ?
C2 C1 C20 N4 5.2(6) . . . . ?
O1 C1 C20 C19 0.0(5) . . . . ?
C2 C1 C20 C19 -180.0(3) . . . . ?
C7 C6 C21 C22 -67.9(5) . . . . ?
C5 C6 C21 C22 111.2(4) . . . . ?
C7 C6 C21 C26 109.7(4) . . . . ?
C5 C6 C21 C26 -71.2(4) . . . . ?
C26 C21 C22 F1 179.6(3) . . . . ?
C6 C21 C22 F1 -2.7(5) . . . . ?
C26 C21 C22 C23 0.5(5) . . . . ?
C6 C21 C22 C23 178.3(3) . . . . ?
F1 C22 C23 F2 -0.2(5) . . . . ?
C21 C22 C23 F2 178.9(3) . . . . ?
F1 C22 C23 C24 -179.0(3) . . . . ?
C21 C22 C23 C24 0.1(6) . . . . ?
F2 C23 C24 F3 -0.2(5) . . . . ?
C22 C23 C24 F3 178.7(3) . . . . ?
F2 C23 C24 C25 -178.1(3) . . . . ?
C22 C23 C24 C25 0.8(5) . . . . ?
F3 C24 C25 F4 0.5(5) . . . . ?
C23 C24 C25 F4 178.4(3) . . . . ?
F3 C24 C25 C26 179.9(3) . . . . ?
C23 C24 C25 C26 -2.2(5) . . . . ?
F4 C25 C26 F5 2.9(5) . . . . ?
C24 C25 C26 F5 -176.5(3) . . . . ?
F4 C25 C26 C21 -177.7(3) . . . . ?
C24 C25 C26 C21 2.9(5) . . . . ?
C22 C21 C26 F5 177.4(3) . . . . ?
C6 C21 C26 F5 -0.4(5) . . . . ?
C22 C21 C26 C25 -2.0(5) . . . . ?
C6 C21 C26 C25 -179.8(3) . . . . ?
C12 C11 C27 C28 -114.1(4) . . . . ?
C10 C11 C27 C28 67.2(4) . . . . ?
C12 C11 C27 C32 66.5(4) . . . . ?
C10 C11 C27 C32 -112.2(4) . . . . ?
C32 C27 C28 F6 -178.7(3) . . . . ?
C11 C27 C28 F6 1.9(5) . . . . ?
C32 C27 C28 C29 0.7(5) . . . . ?
C11 C27 C28 C29 -178.8(3) . . . . ?
F6 C28 C29 F7 0.1(5) . . . . ?
C27 C28 C29 F7 -179.3(3) . . . . ?
F6 C28 C29 C30 179.3(3) . . . . ?
C27 C28 C29 C30 -0.1(5) . . . . ?
F7 C29 C30 F8 -1.0(5) . . . . ?
C28 C29 C30 F8 179.8(3) . . . . ?
F7 C29 C30 C31 179.8(3) . . . . ?
C28 C29 C30 C31 0.6(5) . . . . ?
F8 C30 C31 F9 -0.7(5) . . . . ?
C29 C30 C31 F9 178.4(3) . . . . ?
F8 C30 C31 C32 179.1(3) . . . . ?
C29 C30 C31 C32 -1.7(5) . . . . ?
F9 C31 C32 F10 0.9(5) . . . . ?
C30 C31 C32 F10 -178.9(3) . . . . ?
F9 C31 C32 C27 -177.7(3) . . . . ?
C30 C31 C32 C27 2.5(5) . . . . ?
C28 C27 C32 F10 179.5(3) . . . . ?
C11 C27 C32 F10 -1.0(5) . . . . ?
C28 C27 C32 C31 -1.9(5) . . . . ?
C11 C27 C32 C31 177.5(3) . . . . ?
C15 C16 C33 C38 -102.0(4) . . . . ?
C17 C16 C33 C38 78.0(5) . . . . ?
C15 C16 C33 C34 75.1(4) . . . . ?
C17 C16 C33 C34 -104.9(4) . . . . ?
C38 C33 C34 F11 -179.8(3) . . . . ?
C16 C33 C34 F11 2.9(5) . . . . ?
C38 C33 C34 C35 -0.1(5) . . . . ?
C16 C33 C34 C35 -177.4(3) . . . . ?
F11 C34 C35 F12 -0.4(5) . . . . ?
C33 C34 C35 F12 179.9(3) . . . . ?
F11 C34 C35 C36 179.1(3) . . . . ?
C33 C34 C35 C36 -0.6(6) . . . . ?
F12 C35 C36 F13 1.6(5) . . . . ?
C34 C35 C36 F13 -177.9(3) . . . . ?
F12 C35 C36 C37 -179.5(3) . . . . ?
C34 C35 C36 C37 1.0(6) . . . . ?
F13 C36 C37 F14 -1.5(5) . . . . ?
C35 C36 C37 F14 179.6(3) . . . . ?
F13 C36 C37 C38 178.2(3) . . . . ?
C35 C36 C37 C38 -0.7(6) . . . . ?
C34 C33 C38 F15 -178.2(3) . . . . ?
C16 C33 C38 F15 -0.9(5) . . . . ?
C34 C33 C38 C37 0.5(5) . . . . ?
C16 C33 C38 C37 177.8(3) . . . . ?
F14 C37 C38 F15 -1.7(5) . . . . ?
C36 C37 C38 F15 178.6(3) . . . . ?
F14 C37 C38 C33 179.7(3) . . . . ?
C36 C37 C38 C33 -0.1(6) . . . . ?
C52 C39 C40 C41 -2.5(5) . . . . ?
C46 C39 C40 C41 177.8(3) . . . . ?
C52 C39 C40 C45 178.2(3) . . . . ?
C46 C39 C40 C45 -1.5(5) . . . . ?
C39 C40 C41 N5 0.1(5) . . . . ?
C45 C40 C41 N5 179.4(3) . . . . ?
C39 C40 C41 C42 -179.1(3) . . . . ?
C45 C40 C41 C42 0.1(6) . . . . ?
N5 C41 C42 C43 -177.2(4) . . . . ?
C40 C41 C42 C43 2.1(6) . . . . ?
C41 C42 C43 C44 -1.6(6) . . . . ?
C42 C43 C44 C45 -1.2(6) . . . . ?
C43 C44 C45 N6 -177.4(4) . . . . ?
C43 C44 C45 C40 3.4(6) . . . . ?
C41 C40 C45 N6 177.9(3) . . . . ?
C39 C40 C45 N6 -2.8(5) . . . . ?
C41 C40 C45 C44 -2.9(6) . . . . ?
C39 C40 C45 C44 176.4(3) . . . . ?
C52 C39 C46 C47 -178.7(3) . . . . ?
C40 C39 C46 C47 1.0(5) . . . . ?
C52 C39 C46 C51 2.7(5) . . . . ?
C40 C39 C46 C51 -177.6(3) . . . . ?
C39 C46 C47 N6 3.8(5) . . . . ?
C51 C46 C47 N6 -177.6(3) . . . . ?
C39 C46 C47 C48 -175.6(3) . . . . ?
C51 C46 C47 C48 2.9(5) . . . . ?
N6 C47 C48 C49 177.5(3) . . . . ?
C46 C47 C48 C49 -3.1(5) . . . . ?
C47 C48 C49 C50 0.8(6) . . . . ?
C48 C49 C50 C51 1.6(6) . . . . ?
C49 C50 C51 N7 177.9(3) . . . . ?
C49 C50 C51 C46 -1.8(5) . . . . ?
C39 C46 C51 N7 -1.6(5) . . . . ?
C47 C46 C51 N7 179.9(3) . . . . ?
C39 C46 C51 C50 178.1(3) . . . . ?
C47 C46 C51 C50 -0.5(5) . . . . ?
C46 C39 C52 C57 -179.4(3) . . . . ?
C40 C39 C52 C57 1.0(5) . . . . ?
C46 C39 C52 C53 0.0(5) . . . . ?
C40 C39 C52 C53 -179.7(3) . . . . ?
C39 C52 C53 N7 -3.8(5) . . . . ?
C57 C52 C53 N7 175.5(3) . . . . ?
C39 C52 C53 C54 177.1(3) . . . . ?
C57 C52 C53 C54 -3.6(5) . . . . ?
N7 C53 C54 C55 -176.0(3) . . . . ?
C52 C53 C54 C55 3.1(5) . . . . ?
C53 C54 C55 C56 -0.8(6) . . . . ?
C54 C55 C56 C57 -1.1(6) . . . . ?
C55 C56 C57 N5 178.7(3) . . . . ?
C55 C56 C57 C52 0.6(6) . . . . ?
C39 C52 C57 C56 -178.9(3) . . . . ?
C53 C52 C57 C56 1.7(5) . . . . ?
C39 C52 C57 N5 2.9(5) . . . . ?
C53 C52 C57 N5 -176.4(3) . . . . ?
N5 C58 C59 C60 -179.6(3) . . . . ?
N6 C61 C62 C63 -176.8(3) . . . . ?
N7 C64 C65 C66 -179.7(3) . . . . ?
C3 C2 N1 C5 -1.6(4) . . . . ?
C1 C2 N1 C5 175.1(3) . . . . ?
C4 C5 N1 C2 1.4(4) . . . . ?
C6 C5 N1 C2 -177.5(3) . . . . ?
C11 C10 N2 C7 -177.7(3) . . . . ?
C9 C10 N2 C7 0.1(4) . . . . ?
C6 C7 N2 C10 -176.5(3) . . . . ?
C8 C7 N2 C10 0.5(4) . . . . ?
C11 C12 N3 C15 179.3(3) . . . . ?
C13 C12 N3 C15 -0.8(4) . . . . ?
C16 C15 N3 C12 -177.2(3) . . . . ?
C14 C15 N3 C12 1.2(4) . . . . ?
C19 C20 N4 C17 -1.7(4) . . . . ?
C1 C20 N4 C17 173.7(3) . . . . ?
C16 C17 N4 C20 -175.6(3) . . . . ?
C18 C17 N4 C20 1.5(4) . . . . ?
C42 C41 N5 C57 -176.8(4) . . . . ?
C40 C41 N5 C57 3.9(5) . . . . ?
C42 C41 N5 C58 3.9(5) . . . . ?
C40 C41 N5 C58 -175.3(3) . . . . ?
C56 C57 N5 C41 176.4(3) . . . . ?
C52 C57 N5 C41 -5.4(5) . . . . ?
C56 C57 N5 C58 -4.3(5) . . . . ?
C52 C57 N5 C58 173.8(3) . . . . ?
C59 C58 N5 C41 -91.0(4) . . . . ?
C59 C58 N5 C57 89.7(4) . . . . ?
C44 C45 N6 C47 -171.3(3) . . . . ?
C40 C45 N6 C47 7.9(5) . . . . ?
C44 C45 N6 C61 8.5(5) . . . . ?
C40 C45 N6 C61 -172.3(3) . . . . ?
C48 C47 N6 C45 171.0(3) . . . . ?
C46 C47 N6 C45 -8.4(5) . . . . ?
C48 C47 N6 C61 -8.7(5) . . . . ?
C46 C47 N6 C61 171.8(3) . . . . ?
C62 C61 N6 C45 -90.2(4) . . . . ?
C62 C61 N6 C47 89.6(4) . . . . ?
C50 C51 N7 C53 177.9(3) . . . . ?
C46 C51 N7 C53 -2.4(5) . . . . ?
C50 C51 N7 C64 -6.0(5) . . . . ?
C46 C51 N7 C64 173.6(3) . . . . ?
C54 C53 N7 C51 -175.8(3) . . . . ?
C52 C53 N7 C51 5.1(5) . . . . ?
C54 C53 N7 C64 8.1(5) . . . . ?
C52 C53 N7 C64 -170.9(3) . . . . ?
C65 C64 N7 C51 92.3(4) . . . . ?
C65 C64 N7 C53 -91.5(4) . . . . ?
