#------------------------------------------------------------------------------
#$Date: 2022-02-22 00:54:08 +0200 (Tue, 22 Feb 2022) $
#$Revision: 273067 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/97/7129738.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_7129738
loop_
_publ_author_name
'Takase, Masayoshi'
'Ueno, Atsushi'
'Oki, Kosuke'
'Matsumoto, Hiroki'
'Mori, Shigeki'
'Okujima, Tetsuo'
'Uno, Hidemitsu'
_publ_section_title
;
 Tropo(thio)ne-embedded homoHPHACs: does the tropylium cation induce
 global antiaromaticity in expanded hexapyrrolohexaazacoronene?
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC07152A
_journal_year                    2022
_chemical_formula_moiety         'C55 H60 I8 N6 O'
_chemical_formula_sum            'C55 H60 I8 N6 O'
_chemical_formula_weight         1836.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-12-17 deposited with the CCDC.	2022-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.1939(19)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.05536(18)
_cell_length_b                   26.9319(6)
_cell_length_c                   24.0347(5)
_cell_measurement_reflns_used    39426
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.24
_cell_measurement_theta_min      1.73
_cell_volume                     5861.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 28.626
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            96557
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.512
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.278
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3456.00
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.47
_refine_diff_density_min         -1.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     736
_refine_ls_number_reflns         13462
_refine_ls_number_restraints     218
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0325P)²+23.7057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0975
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10540
_reflns_number_total             13462
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1cc07152a2.cif
_cod_data_source_block           xcalibur_CCDC1
_cod_database_code               7129738
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+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
C48 C 0.0861(14) 0.4753(4) 0.0977(5) 0.033(3) Uani 0.580(13) 1 d D U P A 1
H48A H 0.021899 0.452302 0.076527 0.039 Uiso 0.580(13) 1 calc R U P A 1
H48B H 0.032559 0.485232 0.131812 0.039 Uiso 0.580(13) 1 calc R U P A 1
C49 C 0.1155(14) 0.5218(4) 0.0622(5) 0.051(4) Uani 0.580(13) 1 d D U P A 1
H49A H 0.174182 0.545579 0.083784 0.077 Uiso 0.580(13) 1 calc R U P A 1
H49B H 0.021303 0.537030 0.051588 0.077 Uiso 0.580(13) 1 calc R U P A 1
H49C H 0.169795 0.512287 0.028651 0.077 Uiso 0.580(13) 1 calc R U P A 1
C148 C 0.1464(16) 0.4823(6) 0.0807(6) 0.031(4) Uani 0.420(13) 1 d D U P A 2
H14A H 0.172176 0.479494 0.040848 0.037 Uiso 0.420(13) 1 calc R U P A 2
H14B H 0.161084 0.517012 0.093084 0.037 Uiso 0.420(13) 1 calc R U P A 2
C149 C -0.0130(16) 0.4645(7) 0.0917(7) 0.048(5) Uani 0.420(13) 1 d D U P A 2
H14C H -0.023173 0.429845 0.080013 0.072 Uiso 0.420(13) 1 calc R U P A 2
H14D H -0.082371 0.485212 0.070614 0.072 Uiso 0.420(13) 1 calc R U P A 2
H14E H -0.034526 0.467271 0.131538 0.072 Uiso 0.420(13) 1 calc R U P A 2
I1 I 0.4596(2) 0.23503(9) 0.41671(8) 0.0413(3) Uani 0.766(6) 1 d . U P B 3
I2 I 0.3737(4) 0.23547(12) 0.30183(15) 0.0249(3) Uani 0.766(6) 1 d . U P B 3
I3 I 0.2685(3) 0.23995(9) 0.18333(8) 0.0287(3) Uani 0.766(6) 1 d . U P B 3
I4 I 0.08010(14) 0.33924(4) 0.21931(5) 0.0229(3) Uani 0.766(6) 1 d . U P B 3
I5 I -0.07236(11) 0.41878(3) 0.26371(4) 0.0240(3) Uani 0.766(6) 1 d . U P B 3
I6 I -0.27937(16) 0.51451(5) 0.31242(6) 0.0318(3) Uani 0.766(6) 1 d . U P B 3
I7 I -0.34807(10) 0.51880(3) 0.19027(3) 0.0327(3) Uani 0.766(6) 1 d . U P B 3
I8 I -0.4052(3) 0.51393(11) 0.07383(13) 0.0808(7) Uani 0.766(6) 1 d . U P B 3
I11 I 0.4427(10) 0.2236(4) 0.4094(4) 0.076(3) Uani 0.234(6) 1 d . U P B 4
I12 I 0.3641(16) 0.2308(5) 0.2940(6) 0.042(3) Uani 0.234(6) 1 d . U P B 4
I13 I 0.2737(10) 0.2365(3) 0.1789(3) 0.052(2) Uani 0.234(6) 1 d . U P B 4
I14 I 0.0651(7) 0.3439(3) 0.2188(3) 0.079(2) Uani 0.234(6) 1 d . U P B 4
I15 I -0.0924(7) 0.4251(3) 0.2624(3) 0.108(3) Uani 0.234(6) 1 d . U P B 4
I16 I -0.2878(8) 0.5159(2) 0.3026(4) 0.099(2) Uani 0.234(6) 1 d . U P B 4
I17 I -0.3415(9) 0.5163(3) 0.1889(4) 0.145(3) Uani 0.234(6) 1 d . U P B 4
I18 I -0.4408(7) 0.5160(3) 0.0748(3) 0.0381(9) Uani 0.234(6) 1 d . U P B 4
O1 O 0.5985(5) 0.38165(19) 0.50044(16) 0.0554(14) Uani 1 1 d . . . . .
N1 N 0.7090(4) 0.29861(14) 0.26054(16) 0.0178(8) Uani 1 1 d . . . . .
N2 N 0.6824(4) 0.34270(14) 0.36240(16) 0.0184(8) Uani 1 1 d . . . . .
N3 N 0.4474(4) 0.42734(14) 0.36985(16) 0.0188(8) Uani 1 1 d . . . . .
N4 N 0.3303(4) 0.45653(14) 0.26942(16) 0.0198(8) Uani 1 1 d . . . . .
N5 N 0.3890(4) 0.41033(14) 0.17333(16) 0.0213(9) Uani 1 1 d . . . . .
N6 N 0.5693(4) 0.33054(15) 0.16943(16) 0.0208(9) Uani 1 1 d . . . . .
C1 C 0.6149(5) 0.33822(16) 0.26707(19) 0.0162(9) Uani 1 1 d . . . . .
C2 C 0.5919(5) 0.36066(16) 0.31896(19) 0.0168(9) Uani 1 1 d . . . . .
C3 C 0.4909(5) 0.40079(16) 0.32167(19) 0.0158(9) Uani 1 1 d . . . . .
C4 C 0.4248(5) 0.41630(16) 0.27183(19) 0.0179(10) Uani 1 1 d . . . . .
C5 C 0.4538(5) 0.39392(17) 0.22139(19) 0.0182(10) Uani 1 1 d . . . . .
C6 C 0.5444(5) 0.35413(17) 0.2193(2) 0.0195(10) Uani 1 1 d . . . . .
C7 C 0.7174(5) 0.26882(17) 0.2124(2) 0.0216(10) Uani 1 1 d . . . . .
C8 C 0.8014(5) 0.22657(18) 0.2289(2) 0.0241(11) Uani 1 1 d . . . . .
C9 C 0.8496(5) 0.23307(18) 0.2833(2) 0.0237(11) Uani 1 1 d . . . . .
C10 C 0.7947(5) 0.27999(19) 0.3023(2) 0.0240(11) Uani 1 1 d . . . . .
C11 C 0.8008(5) 0.30929(17) 0.3521(2) 0.0202(10) Uani 1 1 d . . . . .
C12 C 0.8987(5) 0.31073(18) 0.3967(2) 0.0228(11) Uani 1 1 d . . . . .
C13 C 0.8320(5) 0.34054(19) 0.4376(2) 0.0233(10) Uani 1 1 d . . . . .
C14 C 0.7004(6) 0.35949(19) 0.4165(2) 0.0239(11) Uani 1 1 d . . . . .
C15 C 0.5904(6) 0.3857(2) 0.4492(2) 0.0283(12) Uani 1 1 d . . . . .
C16 C 0.4758(5) 0.41732(17) 0.42596(19) 0.0200(10) Uani 1 1 d . . . . .
C17 C 0.3853(5) 0.44816(18) 0.4577(2) 0.0213(10) Uani 1 1 d . . . . .
C18 C 0.3024(5) 0.47761(18) 0.4218(2) 0.0221(10) Uani 1 1 d . . . . .
C19 C 0.3442(5) 0.46651(17) 0.3674(2) 0.0188(10) Uani 1 1 d . . . . .
C20 C 0.2990(5) 0.48531(18) 0.3144(2) 0.0223(10) Uani 1 1 d . . . . .
C21 C 0.2239(5) 0.52817(18) 0.2938(2) 0.0235(11) Uani 1 1 d . . . . .
C22 C 0.2012(6) 0.52143(19) 0.2368(2) 0.0264(11) Uani 1 1 d . . . . .
C23 C 0.2683(6) 0.47630(18) 0.2202(2) 0.0236(11) Uani 1 1 d . . . . .
C24 C 0.2886(6) 0.44880(18) 0.1705(2) 0.0270(11) Uani 1 1 d . . . . .
C25 C 0.2317(7) 0.4477(2) 0.1146(2) 0.0416(16) Uani 1 1 d D . . . .
C26 C 0.3004(7) 0.4096(2) 0.0859(2) 0.0370(14) Uani 1 1 d . . . . .
C27 C 0.4043(6) 0.38538(19) 0.1221(2) 0.0276(12) Uani 1 1 d . . . . .
C28 C 0.5046(6) 0.34574(18) 0.1197(2) 0.0254(11) Uani 1 1 d . . . . .
C29 C 0.5655(6) 0.31267(19) 0.0782(2) 0.0283(12) Uani 1 1 d . . . . .
C30 C 0.6495(6) 0.27697(19) 0.1046(2) 0.0265(12) Uani 1 1 d . . . . .
C31 C 0.6522(5) 0.28792(18) 0.1636(2) 0.0233(11) Uani 1 1 d . . . . .
C32 C 0.8138(6) 0.1785(2) 0.1962(2) 0.0336(13) Uani 1 1 d . . . . .
H32A H 0.883121 0.155721 0.215290 0.040 Uiso 1 1 calc R U . . .
H32B H 0.853345 0.185595 0.158653 0.040 Uiso 1 1 calc R U . . .
C33 C 0.6608(7) 0.1536(2) 0.1909(3) 0.0402(15) Uani 1 1 d . . . . .
H33A H 0.590883 0.176933 0.173919 0.048 Uiso 1 1 calc R U . . .
H33B H 0.625550 0.144099 0.227900 0.048 Uiso 1 1 calc R U . . .
H33C H 0.668816 0.123921 0.167486 0.048 Uiso 1 1 calc R U . . .
C34 C 0.9315(6) 0.1951(2) 0.3171(2) 0.0330(13) Uani 1 1 d . . . . .
H34A H 0.952806 0.166140 0.293135 0.040 Uiso 1 1 calc R U . . .
H34B H 1.027345 0.209521 0.328788 0.040 Uiso 1 1 calc R U . . .
C35 C 0.8527(9) 0.1776(3) 0.3674(3) 0.068(2) Uani 1 1 d . . . . .
H35A H 0.764177 0.159094 0.356201 0.082 Uiso 1 1 calc R U . . .
H35B H 0.823887 0.206148 0.390150 0.082 Uiso 1 1 calc R U . . .
H35C H 0.917814 0.155825 0.389100 0.082 Uiso 1 1 calc R U . . .
C36 C 1.0561(5) 0.29386(19) 0.3987(2) 0.0268(11) Uani 1 1 d . . . . .
H36A H 1.072074 0.267792 0.370269 0.032 Uiso 1 1 calc R U . . .
H36B H 1.077888 0.279382 0.435649 0.032 Uiso 1 1 calc R U . . .
C37 C 1.1611(6) 0.3376(2) 0.3877(2) 0.0337(13) Uani 1 1 d . . . . .
H37A H 1.145531 0.363376 0.415922 0.040 Uiso 1 1 calc R U . . .
H37B H 1.141198 0.351420 0.350715 0.040 Uiso 1 1 calc R U . . .
H37C H 1.263601 0.326024 0.389562 0.040 Uiso 1 1 calc R U . . .
C38 C 0.8955(6) 0.3486(2) 0.4952(2) 0.0326(13) Uani 1 1 d . . . . .
H38A H 0.860208 0.380887 0.509801 0.039 Uiso 1 1 calc R U . . .
H38B H 1.004538 0.350193 0.492800 0.039 Uiso 1 1 calc R U . . .
C39 C 0.8521(7) 0.3077(3) 0.5353(2) 0.0449(16) Uani 1 1 d . . . . .
H39A H 0.883644 0.275531 0.520355 0.054 Uiso 1 1 calc R U . . .
H39B H 0.744672 0.307675 0.540044 0.054 Uiso 1 1 calc R U . . .
H39C H 0.899998 0.313352 0.571361 0.054 Uiso 1 1 calc R U . . .
C40 C 0.3754(6) 0.44888(19) 0.5207(2) 0.0256(11) Uani 1 1 d . . . . .
H40A H 0.327998 0.480222 0.532624 0.031 Uiso 1 1 calc R U . . .
H40B H 0.476411 0.448139 0.536571 0.031 Uiso 1 1 calc R U . . .
C41 C 0.2880(7) 0.4053(2) 0.5435(2) 0.0387(14) Uani 1 1 d . . . . .
H41A H 0.335415 0.374134 0.532341 0.046 Uiso 1 1 calc R U . . .
H41B H 0.187090 0.406286 0.528609 0.046 Uiso 1 1 calc R U . . .
H41C H 0.284952 0.407280 0.584166 0.046 Uiso 1 1 calc R U . . .
C42 C 0.1790(6) 0.5110(2) 0.4403(2) 0.0340(13) Uani 1 1 d . . . . .
H42A H 0.194377 0.544662 0.424737 0.041 Uiso 1 1 calc R U . . .
H42B H 0.180652 0.513712 0.481372 0.041 Uiso 1 1 calc R U . . .
C43 C 0.0299(6) 0.4917(3) 0.4217(3) 0.0462(17) Uani 1 1 d . . . . .
H43A H 0.010719 0.459617 0.439588 0.055 Uiso 1 1 calc R U . . .
H43B H 0.029611 0.487410 0.381193 0.055 Uiso 1 1 calc R U . . .
H43C H -0.047065 0.515396 0.432237 0.055 Uiso 1 1 calc R U . . .
C44 C 0.1930(6) 0.5756(2) 0.3243(2) 0.0326(13) Uani 1 1 d . . . . .
H44A H 0.120755 0.569056 0.354299 0.039 Uiso 1 1 calc R U . . .
H44B H 0.148414 0.599851 0.298304 0.039 Uiso 1 1 calc R U . . .
C45 C 0.3338(6) 0.59777(19) 0.3497(2) 0.0338(13) Uani 1 1 d . . . . .
H45A H 0.403579 0.605802 0.319952 0.041 Uiso 1 1 calc R U . . .
H45B H 0.378859 0.573642 0.375130 0.041 Uiso 1 1 calc R U . . .
H45C H 0.309012 0.628058 0.370251 0.041 Uiso 1 1 calc R U . . .
C46 C 0.1313(7) 0.5600(2) 0.1991(2) 0.0399(15) Uani 1 1 d . . . . .
H46A H 0.079333 0.543039 0.168174 0.048 Uiso 1 1 calc R U . . .
H46B H 0.057427 0.579192 0.220401 0.048 Uiso 1 1 calc R U . . .
C47 C 0.2456(9) 0.5951(3) 0.1755(3) 0.066(2) Uani 1 1 d . . . . .
H47A H 0.320869 0.576034 0.155588 0.079 Uiso 1 1 calc R U . . .
H47B H 0.292241 0.613659 0.205946 0.079 Uiso 1 1 calc R U . . .
H47C H 0.197643 0.618333 0.149828 0.079 Uiso 1 1 calc R U . . .
C50 C 0.2560(9) 0.3926(2) 0.0281(2) 0.0504(19) Uani 1 1 d . . . . .
H50A H 0.345308 0.387285 0.005177 0.061 Uiso 1 1 calc R U . . .
H50B H 0.194776 0.418379 0.009861 0.061 Uiso 1 1 calc R U . . .
C51 C 0.1674(10) 0.3436(3) 0.0322(3) 0.067(2) Uani 1 1 d . . . . .
H51A H 0.077741 0.349200 0.054016 0.081 Uiso 1 1 calc R U . . .
H51B H 0.228186 0.318201 0.050451 0.081 Uiso 1 1 calc R U . . .
H51C H 0.140314 0.332306 -0.005228 0.081 Uiso 1 1 calc R U . . .
C52 C 0.5568(8) 0.3198(2) 0.0158(2) 0.0420(16) Uani 1 1 d . . . . .
H52A H 0.452283 0.324057 0.004595 0.050 Uiso 1 1 calc R U . . .
H52B H 0.595343 0.289752 -0.002951 0.050 Uiso 1 1 calc R U . . .
C53 C 0.6460(8) 0.3651(2) -0.0026(3) 0.0505(18) Uani 1 1 d . . . . .
H53A H 0.749964 0.360489 0.007562 0.061 Uiso 1 1 calc R U . . .
H53B H 0.607626 0.394883 0.015878 0.061 Uiso 1 1 calc R U . . .
H53C H 0.637412 0.369083 -0.043005 0.061 Uiso 1 1 calc R U . . .
C54 C 0.7353(6) 0.2366(2) 0.0762(2) 0.0332(13) Uani 1 1 d . . . . .
H54A H 0.698168 0.232580 0.037679 0.040 Uiso 1 1 calc R U . . .
H54B H 0.718938 0.204830 0.096076 0.040 Uiso 1 1 calc R U . . .
C55 C 0.9018(7) 0.2477(3) 0.0747(3) 0.0458(17) Uani 1 1 d . . . . .
H55A H 0.937038 0.254995 0.112425 0.055 Uiso 1 1 calc R U . . .
H55B H 0.919731 0.276503 0.050677 0.055 Uiso 1 1 calc R U . . .
H55C H 0.954670 0.218848 0.060019 0.055 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(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
C49 C48 C25 112.5(10) . . ?
C49 C48 H48A 109.1 . . ?
C25 C48 H48A 109.1 . . ?
C49 C48 H48B 109.1 . . ?
C25 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C25 C148 C149 101.5(10) . . ?
C25 C148 H14A 111.5 . . ?
C149 C148 H14A 111.5 . . ?
C25 C148 H14B 111.5 . . ?
C149 C148 H14B 111.5 . . ?
H14A C148 H14B 109.3 . . ?
C148 C149 H14C 109.5 . . ?
C148 C149 H14D 109.5 . . ?
H14C C149 H14D 109.5 . . ?
C148 C149 H14E 109.5 . . ?
H14C C149 H14E 109.5 . . ?
H14D C149 H14E 109.5 . . ?
I1 I2 I3 176.54(17) . . ?
I8 I7 I6 174.92(8) . . ?
I11 I12 I13 177.8(6) . . ?
I16 I17 I18 171.9(4) . . ?
C10 N1 C1 123.6(4) . . ?
C10 N1 C7 111.3(4) . . ?
C1 N1 C7 124.8(4) . . ?
C14 N2 C2 130.4(4) . . ?
C14 N2 C11 106.5(4) . . ?
C2 N2 C11 121.6(4) . . ?
C16 N3 C19 107.7(4) . . ?
C16 N3 C3 129.8(4) . . ?
C19 N3 C3 121.9(4) . . ?
C20 N4 C4 122.9(4) . . ?
C20 N4 C23 111.6(4) . . ?
C4 N4 C23 125.1(4) . . ?
C5 N5 C24 124.4(4) . . ?
C5 N5 C27 122.7(4) . . ?
C24 N5 C27 112.4(4) . . ?
C6 N6 C31 124.3(4) . . ?
C6 N6 C28 122.9(4) . . ?
C31 N6 C28 112.7(4) . . ?
N1 C1 C6 115.6(4) . . ?
N1 C1 C2 122.0(4) . . ?
C6 C1 C2 122.4(4) . . ?
C1 C2 N2 115.0(4) . . ?
C1 C2 C3 117.9(4) . . ?
N2 C2 C3 126.9(4) . . ?
C4 C3 C2 117.5(4) . . ?
C4 C3 N3 115.4(4) . . ?
C2 C3 N3 127.1(4) . . ?
C5 C4 N4 115.2(4) . . ?
C5 C4 C3 122.6(4) . . ?
N4 C4 C3 122.2(4) . . ?
C6 C5 N5 119.0(4) . . ?
C6 C5 C4 119.7(4) . . ?
N5 C5 C4 121.2(4) . . ?
C5 C6 N6 119.9(4) . . ?
C5 C6 C1 119.7(4) . . ?
N6 C6 C1 120.3(4) . . ?
C31 C7 N1 116.8(4) . . ?
C31 C7 C8 138.3(5) . . ?
N1 C7 C8 104.8(4) . . ?
C9 C8 C7 109.1(4) . . ?
C9 C8 C32 124.9(5) . . ?
C7 C8 C32 125.2(5) . . ?
C8 C9 C10 107.6(4) . . ?
C8 C9 C34 125.3(5) . . ?
C10 C9 C34 126.8(5) . . ?
N1 C10 C9 106.7(4) . . ?
N1 C10 C11 115.6(4) . . ?
C9 C10 C11 137.6(5) . . ?
C12 C11 N2 109.1(4) . . ?
C12 C11 C10 133.0(5) . . ?
N2 C11 C10 117.8(4) . . ?
C11 C12 C13 106.3(4) . . ?
C11 C12 C36 128.4(5) . . ?
C13 C12 C36 124.2(5) . . ?
C14 C13 C12 109.0(4) . . ?
C14 C13 C38 127.1(5) . . ?
C12 C13 C38 124.0(4) . . ?
N2 C14 C13 108.6(4) . . ?
N2 C14 C15 126.0(4) . . ?
C13 C14 C15 124.7(5) . . ?
O1 C15 C16 118.3(5) . . ?
O1 C15 C14 117.1(5) . . ?
C16 C15 C14 124.6(5) . . ?
C17 C16 N3 107.8(4) . . ?
C17 C16 C15 123.9(4) . . ?
N3 C16 C15 127.8(4) . . ?
C18 C17 C16 108.4(4) . . ?
C18 C17 C40 125.4(4) . . ?
C16 C17 C40 126.2(4) . . ?
C17 C18 C19 108.3(4) . . ?
C17 C18 C42 123.9(4) . . ?
C19 C18 C42 127.6(5) . . ?
C18 C19 N3 107.6(4) . . ?
C18 C19 C20 133.0(4) . . ?
N3 C19 C20 119.4(4) . . ?
N4 C20 C21 106.6(4) . . ?
N4 C20 C19 116.5(4) . . ?
C21 C20 C19 136.9(5) . . ?
C22 C21 C20 107.7(4) . . ?
C22 C21 C44 124.3(4) . . ?
C20 C21 C44 127.5(5) . . ?
C21 C22 C23 109.1(4) . . ?
C21 C22 C46 123.9(5) . . ?
C23 C22 C46 126.7(5) . . ?
N4 C23 C22 104.8(4) . . ?
N4 C23 C24 117.2(4) . . ?
C22 C23 C24 138.0(5) . . ?
N5 C24 C23 115.9(4) . . ?
N5 C24 C25 105.4(5) . . ?
C23 C24 C25 138.7(5) . . ?
C26 C25 C24 108.8(5) . . ?
C26 C25 C148 115.6(8) . . ?
C24 C25 C148 134.1(9) . . ?
C26 C25 C48 127.0(6) . . ?
C24 C25 C48 122.1(7) . . ?
C25 C26 C27 109.2(5) . . ?
C25 C26 C50 124.3(6) . . ?
C27 C26 C50 126.0(6) . . ?
C28 C27 N5 117.7(4) . . ?
C28 C27 C26 138.0(5) . . ?
N5 C27 C26 104.2(5) . . ?
N6 C28 C27 117.3(4) . . ?
N6 C28 C29 104.5(5) . . ?
C27 C28 C29 138.2(5) . . ?
C30 C29 C28 108.9(4) . . ?
C30 C29 C52 124.7(5) . . ?
C28 C29 C52 125.9(5) . . ?
C29 C30 C31 108.4(5) . . ?
C29 C30 C54 125.6(5) . . ?
C31 C30 C54 125.8(5) . . ?
N6 C31 C7 116.6(4) . . ?
N6 C31 C30 105.1(4) . . ?
C7 C31 C30 138.3(5) . . ?
C8 C32 C33 110.2(4) . . ?
C8 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
C8 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C9 114.8(5) . . ?
C35 C34 H34A 108.6 . . ?
C9 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
C9 C34 H34B 108.6 . . ?
H34A C34 H34B 107.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C12 C36 C37 110.6(4) . . ?
C12 C36 H36A 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C12 C36 H36B 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C13 C38 C39 112.2(5) . . ?
C13 C38 H38A 109.2 . . ?
C39 C38 H38A 109.2 . . ?
C13 C38 H38B 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C17 C40 C41 112.5(4) . . ?
C17 C40 H40A 109.1 . . ?
C41 C40 H40A 109.1 . . ?
C17 C40 H40B 109.1 . . ?
C41 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C18 C42 C43 111.7(5) . . ?
C18 C42 H42A 109.3 . . ?
C43 C42 H42A 109.3 . . ?
C18 C42 H42B 109.3 . . ?
C43 C42 H42B 109.3 . . ?
H42A C42 H42B 107.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C21 C44 C45 111.7(4) . . ?
C21 C44 H44A 109.3 . . ?
C45 C44 H44A 109.3 . . ?
C21 C44 H44B 109.3 . . ?
C45 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C22 111.6(5) . . ?
C47 C46 H46A 109.3 . . ?
C22 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C22 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C26 C50 C51 109.6(5) . . ?
C26 C50 H50A 109.8 . . ?
C51 C50 H50A 109.8 . . ?
C26 C50 H50B 109.8 . . ?
C51 C50 H50B 109.8 . . ?
H50A C50 H50B 108.2 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C29 C52 C53 111.2(5) . . ?
C29 C52 H52A 109.4 . . ?
C53 C52 H52A 109.4 . . ?
C29 C52 H52B 109.4 . . ?
C53 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C30 C54 C55 112.2(5) . . ?
C30 C54 H54A 109.2 . . ?
C55 C54 H54A 109.2 . . ?
C30 C54 H54B 109.2 . . ?
C55 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
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
C48 C49 1.537(12) . ?
C48 C25 1.567(12) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C148 C25 1.458(13) . ?
C148 C149 1.544(15) . ?
C148 H14A 0.9900 . ?
C148 H14B 0.9900 . ?
C149 H14C 0.9800 . ?
C149 H14D 0.9800 . ?
C149 H14E 0.9800 . ?
I1 I2 2.866(4) . ?
I2 I3 3.002(4) . ?
I4 I5 2.7648(16) . ?
I6 I7 3.0011(15) . ?
I7 I8 2.847(3) . ?
I11 I12 2.867(16) . ?
I12 I13 2.885(15) . ?
I14 I15 2.813(8) . ?
I16 I17 2.773(12) . ?
I17 I18 2.884(11) . ?
O1 C15 1.238(6) . ?
N1 C10 1.362(6) . ?
N1 C1 1.375(6) . ?
N1 C7 1.410(6) . ?
N2 C14 1.386(6) . ?
N2 C2 1.411(6) . ?
N2 C11 1.422(6) . ?
N3 C16 1.398(6) . ?
N3 C19 1.411(6) . ?
N3 C3 1.418(6) . ?
N4 C20 1.362(6) . ?
N4 C4 1.381(6) . ?
N4 C23 1.412(6) . ?
N5 C5 1.367(6) . ?
N5 C24 1.380(7) . ?
N5 C27 1.410(6) . ?
N6 C6 1.377(6) . ?
N6 C31 1.379(6) . ?
N6 C28 1.392(6) . ?
C1 C6 1.379(7) . ?
C1 C2 1.402(6) . ?
C2 C3 1.418(6) . ?
C3 C4 1.401(6) . ?
C4 C5 1.380(6) . ?
C5 C6 1.351(7) . ?
C7 C31 1.408(7) . ?
C7 C8 1.425(7) . ?
C8 C9 1.387(7) . ?
C8 C32 1.519(7) . ?
C9 C10 1.433(7) . ?
C9 C34 1.501(7) . ?
C10 C11 1.435(7) . ?
C11 C12 1.389(7) . ?
C12 C13 1.407(7) . ?
C12 C36 1.497(7) . ?
C13 C14 1.390(7) . ?
C13 C38 1.514(7) . ?
C14 C15 1.453(7) . ?
C15 C16 1.452(7) . ?
C16 C17 1.396(7) . ?
C17 C18 1.391(7) . ?
C17 C40 1.516(7) . ?
C18 C19 1.395(7) . ?
C18 C42 1.504(7) . ?
C19 C20 1.428(7) . ?
C20 C21 1.427(7) . ?
C21 C22 1.396(7) . ?
C21 C44 1.499(7) . ?
C22 C23 1.417(7) . ?
C22 C46 1.515(7) . ?
C23 C24 1.418(7) . ?
C24 C25 1.437(7) . ?
C25 C26 1.384(9) . ?
C26 C27 1.437(8) . ?
C26 C50 1.517(8) . ?
C27 C28 1.403(8) . ?
C28 C29 1.446(7) . ?
C29 C30 1.379(8) . ?
C29 C52 1.513(7) . ?
C30 C31 1.450(7) . ?
C30 C54 1.502(7) . ?
C32 C33 1.545(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.483(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.538(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.517(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.520(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.513(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.533(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.513(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C50 C51 1.547(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.531(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.538(8) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
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
C10 N1 C1 C6 175.7(4) . . . . ?
C7 N1 C1 C6 -11.7(6) . . . . ?
C10 N1 C1 C2 -4.6(7) . . . . ?
C7 N1 C1 C2 168.0(4) . . . . ?
N1 C1 C2 N2 5.7(6) . . . . ?
C6 C1 C2 N2 -174.6(4) . . . . ?
N1 C1 C2 C3 -179.0(4) . . . . ?
C6 C1 C2 C3 0.7(7) . . . . ?
C14 N2 C2 C1 172.5(5) . . . . ?
C11 N2 C2 C1 8.1(6) . . . . ?
C14 N2 C2 C3 -2.3(8) . . . . ?
C11 N2 C2 C3 -166.7(4) . . . . ?
C1 C2 C3 C4 -2.1(6) . . . . ?
N2 C2 C3 C4 172.6(4) . . . . ?
C1 C2 C3 N3 177.4(4) . . . . ?
N2 C2 C3 N3 -7.9(7) . . . . ?
C16 N3 C3 C4 170.3(4) . . . . ?
C19 N3 C3 C4 0.2(6) . . . . ?
C16 N3 C3 C2 -9.2(7) . . . . ?
C19 N3 C3 C2 -179.3(4) . . . . ?
C20 N4 C4 C5 -174.7(4) . . . . ?
C23 N4 C4 C5 -2.2(7) . . . . ?
C20 N4 C4 C3 2.8(7) . . . . ?
C23 N4 C4 C3 175.3(4) . . . . ?
C2 C3 C4 C5 0.4(7) . . . . ?
N3 C3 C4 C5 -179.2(4) . . . . ?
C2 C3 C4 N4 -176.8(4) . . . . ?
N3 C3 C4 N4 3.6(6) . . . . ?
C24 N5 C5 C6 176.4(4) . . . . ?
C27 N5 C5 C6 4.6(7) . . . . ?
C24 N5 C5 C4 -1.6(7) . . . . ?
C27 N5 C5 C4 -173.4(4) . . . . ?
N4 C4 C5 C6 -179.7(4) . . . . ?
C3 C4 C5 C6 2.8(7) . . . . ?
N4 C4 C5 N5 -1.7(6) . . . . ?
C3 C4 C5 N5 -179.1(4) . . . . ?
N5 C5 C6 N6 -0.6(7) . . . . ?
C4 C5 C6 N6 177.6(4) . . . . ?
N5 C5 C6 C1 177.6(4) . . . . ?
C4 C5 C6 C1 -4.3(7) . . . . ?
C31 N6 C6 C5 -175.7(4) . . . . ?
C28 N6 C6 C5 0.0(7) . . . . ?
C31 N6 C6 C1 6.1(7) . . . . ?
C28 N6 C6 C1 -178.2(4) . . . . ?
N1 C1 C6 C5 -177.7(4) . . . . ?
C2 C1 C6 C5 2.6(7) . . . . ?
N1 C1 C6 N6 0.4(6) . . . . ?
C2 C1 C6 N6 -179.3(4) . . . . ?
C10 N1 C7 C31 -170.6(4) . . . . ?
C1 N1 C7 C31 16.0(6) . . . . ?
C10 N1 C7 C8 6.7(5) . . . . ?
C1 N1 C7 C8 -166.7(4) . . . . ?
C31 C7 C8 C9 172.1(6) . . . . ?
N1 C7 C8 C9 -4.2(5) . . . . ?
C31 C7 C8 C32 -17.7(9) . . . . ?
N1 C7 C8 C32 166.0(4) . . . . ?
C7 C8 C9 C10 0.5(5) . . . . ?
C32 C8 C9 C10 -169.8(5) . . . . ?
C7 C8 C9 C34 175.1(5) . . . . ?
C32 C8 C9 C34 4.8(8) . . . . ?
C1 N1 C10 C9 167.0(4) . . . . ?
C7 N1 C10 C9 -6.4(5) . . . . ?
C1 N1 C10 C11 -10.1(7) . . . . ?
C7 N1 C10 C11 176.4(4) . . . . ?
C8 C9 C10 N1 3.6(5) . . . . ?
C34 C9 C10 N1 -170.9(5) . . . . ?
C8 C9 C10 C11 179.8(6) . . . . ?
C34 C9 C10 C11 5.3(10) . . . . ?
C14 N2 C11 C12 -7.4(5) . . . . ?
C2 N2 C11 C12 160.3(4) . . . . ?
C14 N2 C11 C10 169.6(4) . . . . ?
C2 N2 C11 C10 -22.8(6) . . . . ?
N1 C10 C11 C12 -161.0(5) . . . . ?
C9 C10 C11 C12 23.0(10) . . . . ?
N1 C10 C11 N2 23.0(6) . . . . ?
C9 C10 C11 N2 -153.0(6) . . . . ?
N2 C11 C12 C13 6.9(5) . . . . ?
C10 C11 C12 C13 -169.4(5) . . . . ?
N2 C11 C12 C36 -161.4(5) . . . . ?
C10 C11 C12 C36 22.4(9) . . . . ?
C11 C12 C13 C14 -3.9(6) . . . . ?
C36 C12 C13 C14 165.0(5) . . . . ?
C11 C12 C13 C38 174.8(5) . . . . ?
C36 C12 C13 C38 -16.3(8) . . . . ?
C2 N2 C14 C13 -161.3(5) . . . . ?
C11 N2 C14 C13 4.8(5) . . . . ?
C2 N2 C14 C15 27.8(8) . . . . ?
C11 N2 C14 C15 -166.1(5) . . . . ?
C12 C13 C14 N2 -0.7(6) . . . . ?
C38 C13 C14 N2 -179.3(5) . . . . ?
C12 C13 C14 C15 170.4(5) . . . . ?
C38 C13 C14 C15 -8.2(9) . . . . ?
N2 C14 C15 O1 153.2(5) . . . . ?
C13 C14 C15 O1 -16.3(9) . . . . ?
N2 C14 C15 C16 -28.8(8) . . . . ?
C13 C14 C15 C16 161.7(5) . . . . ?
C19 N3 C16 C17 3.1(5) . . . . ?
C3 N3 C16 C17 -168.1(4) . . . . ?
C19 N3 C16 C15 -169.6(5) . . . . ?
C3 N3 C16 C15 19.2(8) . . . . ?
O1 C15 C16 C17 8.1(8) . . . . ?
C14 C15 C16 C17 -169.9(5) . . . . ?
O1 C15 C16 N3 179.7(5) . . . . ?
C14 C15 C16 N3 1.7(8) . . . . ?
N3 C16 C17 C18 -0.7(5) . . . . ?
C15 C16 C17 C18 172.3(5) . . . . ?
N3 C16 C17 C40 177.9(4) . . . . ?
C15 C16 C17 C40 -9.1(8) . . . . ?
C16 C17 C18 C19 -1.9(6) . . . . ?
C40 C17 C18 C19 179.4(4) . . . . ?
C16 C17 C18 C42 172.2(5) . . . . ?
C40 C17 C18 C42 -6.5(8) . . . . ?
C17 C18 C19 N3 3.8(5) . . . . ?
C42 C18 C19 N3 -170.0(5) . . . . ?
C17 C18 C19 C20 -178.9(5) . . . . ?
C42 C18 C19 C20 7.3(9) . . . . ?
C16 N3 C19 C18 -4.2(5) . . . . ?
C3 N3 C19 C18 167.8(4) . . . . ?
C16 N3 C19 C20 178.0(4) . . . . ?
C3 N3 C19 C20 -10.0(6) . . . . ?
C4 N4 C20 C21 168.4(4) . . . . ?
C23 N4 C20 C21 -5.0(5) . . . . ?
C4 N4 C20 C19 -12.4(7) . . . . ?
C23 N4 C20 C19 174.2(4) . . . . ?
C18 C19 C20 N4 -161.4(5) . . . . ?
N3 C19 C20 N4 15.6(7) . . . . ?
C18 C19 C20 C21 17.6(10) . . . . ?
N3 C19 C20 C21 -165.4(5) . . . . ?
N4 C20 C21 C22 5.1(5) . . . . ?
C19 C20 C21 C22 -173.9(6) . . . . ?
N4 C20 C21 C44 -166.6(5) . . . . ?
C19 C20 C21 C44 14.4(10) . . . . ?
C20 C21 C22 C23 -3.4(6) . . . . ?
C44 C21 C22 C23 168.6(5) . . . . ?
C20 C21 C22 C46 -176.9(5) . . . . ?
C44 C21 C22 C46 -4.8(8) . . . . ?
C20 N4 C23 C22 2.9(5) . . . . ?
C4 N4 C23 C22 -170.3(4) . . . . ?
C20 N4 C23 C24 -177.9(4) . . . . ?
C4 N4 C23 C24 8.9(7) . . . . ?
C21 C22 C23 N4 0.4(5) . . . . ?
C46 C22 C23 N4 173.7(5) . . . . ?
C21 C22 C23 C24 -178.5(6) . . . . ?
C46 C22 C23 C24 -5.2(10) . . . . ?
C5 N5 C24 C23 8.3(7) . . . . ?
C27 N5 C24 C23 -179.1(4) . . . . ?
C5 N5 C24 C25 -170.5(5) . . . . ?
C27 N5 C24 C25 2.0(6) . . . . ?
N4 C23 C24 N5 -11.3(7) . . . . ?
C22 C23 C24 N5 167.6(6) . . . . ?
N4 C23 C24 C25 167.0(6) . . . . ?
C22 C23 C24 C25 -14.2(12) . . . . ?
N5 C24 C25 C26 -0.9(6) . . . . ?
C23 C24 C25 C26 -179.3(6) . . . . ?
N5 C24 C25 C148 -165.9(10) . . . . ?
C23 C24 C25 C148 15.7(15) . . . . ?
N5 C24 C25 C48 163.4(7) . . . . ?
C23 C24 C25 C48 -15.0(11) . . . . ?
C149 C148 C25 C26 102.5(11) . . . . ?
C149 C148 C25 C24 -93.3(14) . . . . ?
C49 C48 C25 C26 -91.2(10) . . . . ?
C49 C48 C25 C24 107.5(9) . . . . ?
C24 C25 C26 C27 -0.5(7) . . . . ?
C148 C25 C26 C27 167.7(8) . . . . ?
C48 C25 C26 C27 -163.8(7) . . . . ?
C24 C25 C26 C50 171.9(5) . . . . ?
C148 C25 C26 C50 -20.0(11) . . . . ?
C48 C25 C26 C50 8.6(11) . . . . ?
C5 N5 C27 C28 -7.9(7) . . . . ?
C24 N5 C27 C28 179.4(4) . . . . ?
C5 N5 C27 C26 170.4(4) . . . . ?
C24 N5 C27 C26 -2.3(6) . . . . ?
C25 C26 C27 C28 179.4(6) . . . . ?
C50 C26 C27 C28 7.2(11) . . . . ?
C25 C26 C27 N5 1.6(6) . . . . ?
C50 C26 C27 N5 -170.6(6) . . . . ?
C6 N6 C28 C27 -3.3(7) . . . . ?
C31 N6 C28 C27 172.9(4) . . . . ?
C6 N6 C28 C29 177.4(4) . . . . ?
C31 N6 C28 C29 -6.5(5) . . . . ?
N5 C27 C28 N6 6.9(7) . . . . ?
C26 C27 C28 N6 -170.6(6) . . . . ?
N5 C27 C28 C29 -174.1(5) . . . . ?
C26 C27 C28 C29 8.4(11) . . . . ?
N6 C28 C29 C30 5.9(5) . . . . ?
C27 C28 C29 C30 -173.2(6) . . . . ?
N6 C28 C29 C52 -166.3(5) . . . . ?
C27 C28 C29 C52 14.6(10) . . . . ?
C28 C29 C30 C31 -3.4(6) . . . . ?
C52 C29 C30 C31 168.9(5) . . . . ?
C28 C29 C30 C54 -178.0(5) . . . . ?
C52 C29 C30 C54 -5.7(8) . . . . ?
C6 N6 C31 C7 -1.7(7) . . . . ?
C28 N6 C31 C7 -177.8(4) . . . . ?
C6 N6 C31 C30 -179.4(4) . . . . ?
C28 N6 C31 C30 4.5(5) . . . . ?
N1 C7 C31 N6 -8.6(6) . . . . ?
C8 C7 C31 N6 175.4(5) . . . . ?
N1 C7 C31 C30 168.2(5) . . . . ?
C8 C7 C31 C30 -7.8(11) . . . . ?
C29 C30 C31 N6 -0.5(5) . . . . ?
C54 C30 C31 N6 174.1(5) . . . . ?
C29 C30 C31 C7 -177.5(5) . . . . ?
C54 C30 C31 C7 -2.9(9) . . . . ?
C9 C8 C32 C33 106.1(6) . . . . ?
C7 C8 C32 C33 -62.6(7) . . . . ?
C8 C9 C34 C35 -116.8(7) . . . . ?
C10 C9 C34 C35 56.7(8) . . . . ?
C11 C12 C36 C37 95.1(6) . . . . ?
C13 C12 C36 C37 -71.3(6) . . . . ?
C14 C13 C38 C39 93.6(6) . . . . ?
C12 C13 C38 C39 -84.8(6) . . . . ?
C18 C17 C40 C41 102.5(6) . . . . ?
C16 C17 C40 C41 -76.0(6) . . . . ?
C17 C18 C42 C43 -109.7(6) . . . . ?
C19 C18 C42 C43 63.2(7) . . . . ?
C22 C21 C44 C45 -117.3(6) . . . . ?
C20 C21 C44 C45 53.1(7) . . . . ?
C21 C22 C46 C47 88.7(7) . . . . ?
C23 C22 C46 C47 -83.6(7) . . . . ?
C25 C26 C50 C51 -103.1(7) . . . . ?
C27 C26 C50 C51 68.0(9) . . . . ?
C30 C29 C52 C53 -104.6(6) . . . . ?
C28 C29 C52 C53 66.5(8) . . . . ?
C29 C30 C54 C55 103.2(6) . . . . ?
C31 C30 C54 C55 -70.5(7) . . . . ?
