#------------------------------------------------------------------------------
#$Date: 2025-04-22 19:48:50 +0300 (Tue, 22 Apr 2025) $
#$Revision: 299347 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/05/8000549.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_8000549
loop_
_publ_author_name
'Sakamaki, Daisuke'
'Tanaka, Shunya'
'Tanaka, Katsuki'
'Takino, Mayu'
'Gon, Masayuki'
'Tanaka, Kazuo'
'Hirose, Takashi'
'Hirobe, Daichi'
'Yamamoto, Hiroshi M.'
'Fujiwara, Hideki'
_publ_section_title
;
 Double Heterohelicenes Composed of Benzo[b]- and
 Dibenzo[b,i]phenoxazine: A Comprehensive Comparison of
 Their Electronic and Chiroptical Properties.
;
_journal_issue                   38
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              9283
_journal_page_last               9292
_journal_paper_doi               10.1021/acs.jpclett.1c02896
_journal_volume                  12
_journal_year                    2021
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C32 H18 N2 O2, 0.5(C6 H14)'
_chemical_formula_sum            'C35 H25 N2 O2'
_chemical_formula_weight         505.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.931(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.7291(2)
_cell_length_b                   12.2843(3)
_cell_length_c                   19.3087(4)
_cell_measurement_reflns_used    14129
_cell_measurement_temperature    296
_cell_measurement_theta_max      30.08
_cell_measurement_theta_min      2.19
_cell_volume                     2538.89(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Rigaku XtaLAB PRO'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36471
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.364
_diffrn_reflns_theta_min         2.239
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1060.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.20
_refine_ls_abs_structure_details
;
 Flack x determined using 3708 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     703
_refine_ls_number_reflns         13299
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0642P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1160
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.821
_reflns_number_gt                9915
_reflns_number_total             13299
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            jz1c02896_si_004.cif
_cod_data_source_block           xcalibur
_cod_depositor_comments
;

2025-04-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C70 H50 N4 O4'
_cod_original_formula_weight         1011.19
_cod_original_formula_moiety         'C70 H50 N4 O4'
_cod_original_formula_units_Z            2
_cod_database_code               8000549
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+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
O1 O 0.82326(16) 0.43542(15) 0.30356(8) 0.0495(4) Uani 1 1 d . . . . .
O2 O 0.25912(15) 0.15560(16) 0.17575(9) 0.0528(4) Uani 1 1 d . . . . .
O3 O 0.89375(14) 0.62599(16) 0.20317(8) 0.0470(4) Uani 1 1 d . . . . .
O4 O 0.26850(16) 0.76312(19) 0.29887(9) 0.0575(5) Uani 1 1 d . . . . .
N1 N 0.59024(16) 0.34384(19) 0.30103(9) 0.0432(5) Uani 1 1 d . . . . .
N2 N 0.50672(17) 0.20674(17) 0.19665(10) 0.0420(4) Uani 1 1 d . . . . .
N3 N 0.63773(16) 0.64696(17) 0.19606(9) 0.0396(4) Uani 1 1 d . . . . .
N4 N 0.52230(17) 0.75420(18) 0.30060(9) 0.0432(4) Uani 1 1 d . . . . .
C1 C 0.6547(2) 0.3604(2) 0.36592(11) 0.0400(5) Uani 1 1 d . . . . .
C2 C 0.6093(2) 0.3330(2) 0.42904(12) 0.0479(6) Uani 1 1 d . . . . .
H2 H 0.532597 0.297939 0.430248 0.058 Uiso 1 1 calc R U . . .
C3 C 0.6773(3) 0.3574(3) 0.48975(13) 0.0620(8) Uani 1 1 d . . . . .
H3 H 0.645849 0.339623 0.532000 0.074 Uiso 1 1 calc R U . . .
C4 C 0.7915(3) 0.4079(3) 0.48882(14) 0.0705(9) Uani 1 1 d . . . . .
H4 H 0.836082 0.425313 0.530349 0.085 Uiso 1 1 calc R U . . .
C5 C 0.8404(3) 0.4329(3) 0.42619(14) 0.0633(8) Uani 1 1 d . . . . .
H5 H 0.918266 0.465936 0.425227 0.076 Uiso 1 1 calc R U . . .
C6 C 0.7722(2) 0.4083(2) 0.36580(12) 0.0453(6) Uani 1 1 d . . . . .
C7 C 0.7818(2) 0.37506(19) 0.24625(11) 0.0399(5) Uani 1 1 d . . . . .
C8 C 0.8539(2) 0.3671(2) 0.19095(13) 0.0457(5) Uani 1 1 d . . . . .
H8 H 0.932165 0.399930 0.192555 0.055 Uiso 1 1 calc R U . . .
C9 C 0.8093(2) 0.3090(2) 0.13142(12) 0.0418(5) Uani 1 1 d . . . . .
C10 C 0.8773(3) 0.3063(2) 0.07143(14) 0.0551(7) Uani 1 1 d . . . . .
H10 H 0.954365 0.341017 0.072111 0.066 Uiso 1 1 calc R U . . .
C11 C 0.8333(3) 0.2544(3) 0.01292(13) 0.0598(7) Uani 1 1 d . . . . .
H11 H 0.879580 0.254257 -0.026075 0.072 Uiso 1 1 calc R U . . .
C12 C 0.7182(3) 0.2012(2) 0.01131(13) 0.0527(6) Uani 1 1 d . . . . .
H12 H 0.688494 0.165207 -0.028847 0.063 Uiso 1 1 calc R U . . .
C13 C 0.6489(2) 0.2014(2) 0.06786(11) 0.0438(5) Uani 1 1 d . . . . .
H13 H 0.572003 0.166187 0.065520 0.053 Uiso 1 1 calc R U . . .
C14 C 0.69207(19) 0.25413(19) 0.13010(11) 0.0380(5) Uani 1 1 d . . . . .
C15 C 0.62403(19) 0.25824(19) 0.19105(11) 0.0363(5) Uani 1 1 d . . . . .
C16 C 0.6648(2) 0.32407(19) 0.24501(11) 0.0367(5) Uani 1 1 d . . . . .
C17 C 0.4749(2) 0.1008(2) 0.17556(11) 0.0400(5) Uani 1 1 d . . . . .
C18 C 0.5610(3) 0.0197(2) 0.16398(12) 0.0508(6) Uani 1 1 d . . . . .
H18 H 0.646041 0.033357 0.172161 0.061 Uiso 1 1 calc R U . . .
C19 C 0.5210(3) -0.0805(2) 0.14049(14) 0.0601(7) Uani 1 1 d . . . . .
H19 H 0.579423 -0.133817 0.131849 0.072 Uiso 1 1 calc R U . . .
C20 C 0.3962(3) -0.1032(3) 0.12955(15) 0.0673(8) Uani 1 1 d . . . . .
H20 H 0.370418 -0.171145 0.112792 0.081 Uiso 1 1 calc R U . . .
C21 C 0.3090(3) -0.0253(3) 0.14340(14) 0.0603(7) Uani 1 1 d . . . . .
H21 H 0.224156 -0.041236 0.137776 0.072 Uiso 1 1 calc R U . . .
C22 C 0.3486(2) 0.0768(2) 0.16576(11) 0.0454(6) Uani 1 1 d . . . . .
C23 C 0.2934(2) 0.2353(2) 0.22412(11) 0.0423(5) Uani 1 1 d . . . . .
C24 C 0.2055(2) 0.2879(2) 0.25881(12) 0.0464(6) Uani 1 1 d . . . . .
H24 H 0.121792 0.268843 0.251384 0.056 Uiso 1 1 calc R U . . .
C25 C 0.2415(2) 0.3716(2) 0.30623(12) 0.0445(6) Uani 1 1 d . . . . .
C26 C 0.1519(2) 0.4332(3) 0.33966(14) 0.0556(7) Uani 1 1 d . . . . .
H26 H 0.067505 0.417386 0.330898 0.067 Uiso 1 1 calc R U . . .
C27 C 0.1863(3) 0.5149(3) 0.38428(14) 0.0597(7) Uani 1 1 d . . . . .
H27 H 0.125752 0.552583 0.406808 0.072 Uiso 1 1 calc R U . . .
C28 C 0.3124(3) 0.5429(2) 0.39663(13) 0.0564(7) Uani 1 1 d . . . . .
H28 H 0.335144 0.600708 0.425920 0.068 Uiso 1 1 calc R U . . .
C29 C 0.4023(2) 0.4849(2) 0.36547(12) 0.0460(6) Uani 1 1 d . . . . .
H29 H 0.485807 0.504082 0.373850 0.055 Uiso 1 1 calc R U . . .
C30 C 0.3707(2) 0.3967(2) 0.32098(11) 0.0403(5) Uani 1 1 d . . . . .
C31 C 0.4594(2) 0.33215(19) 0.28829(11) 0.0374(5) Uani 1 1 d . . . . .
C32 C 0.42049(19) 0.2596(2) 0.23734(11) 0.0384(5) Uani 1 1 d . . . . .
C33 C 0.6997(2) 0.65140(18) 0.13344(11) 0.0362(5) Uani 1 1 d . . . . .
C34 C 0.6407(2) 0.6676(2) 0.06858(11) 0.0408(5) Uani 1 1 d . . . . .
H34 H 0.555291 0.681169 0.064178 0.049 Uiso 1 1 calc R U . . .
C35 C 0.7080(2) 0.6636(2) 0.00989(12) 0.0490(6) Uani 1 1 d . . . . .
H35 H 0.666978 0.672192 -0.033776 0.059 Uiso 1 1 calc R U . . .
C36 C 0.8351(2) 0.6471(2) 0.01578(13) 0.0554(7) Uani 1 1 d . . . . .
H36 H 0.879811 0.642993 -0.023745 0.066 Uiso 1 1 calc R U . . .
C37 C 0.8959(2) 0.6368(2) 0.08097(13) 0.0497(6) Uani 1 1 d . . . . .
H37 H 0.982227 0.628290 0.085460 0.060 Uiso 1 1 calc R U . . .
C38 C 0.8289(2) 0.63909(19) 0.13912(11) 0.0403(5) Uani 1 1 d . . . . .
C39 C 0.8382(2) 0.6685(2) 0.25974(11) 0.0406(5) Uani 1 1 d . . . . .
C40 C 0.9098(2) 0.6949(2) 0.31749(13) 0.0489(6) Uani 1 1 d . . . . .
H40 H 0.996341 0.690333 0.317753 0.059 Uiso 1 1 calc R U . . .
C41 C 0.8527(2) 0.7294(2) 0.37761(12) 0.0470(6) Uani 1 1 d . . . . .
C42 C 0.9230(3) 0.7465(3) 0.44123(15) 0.0629(8) Uani 1 1 d . . . . .
H42 H 1.009414 0.739132 0.442988 0.075 Uiso 1 1 calc R U . . .
C43 C 0.8675(3) 0.7733(3) 0.49956(15) 0.0716(9) Uani 1 1 d . . . . .
H43 H 0.915609 0.783466 0.540986 0.086 Uiso 1 1 calc R U . . .
C44 C 0.7371(3) 0.7857(3) 0.49768(14) 0.0666(8) Uani 1 1 d . . . . .
H44 H 0.699167 0.803713 0.538008 0.080 Uiso 1 1 calc R U . . .
C45 C 0.6663(3) 0.7716(3) 0.43742(12) 0.0553(7) Uani 1 1 d . . . . .
H45 H 0.580023 0.779513 0.437119 0.066 Uiso 1 1 calc R U . . .
C46 C 0.7211(2) 0.7451(2) 0.37507(12) 0.0442(5) Uani 1 1 d . . . . .
C47 C 0.6517(2) 0.7303(2) 0.31042(11) 0.0401(5) Uani 1 1 d . . . . .
C48 C 0.7076(2) 0.68276(19) 0.25565(10) 0.0379(5) Uani 1 1 d . . . . .
C49 C 0.4674(2) 0.8529(2) 0.32012(11) 0.0459(6) Uani 1 1 d . . . . .
C50 C 0.5325(3) 0.9455(2) 0.34012(13) 0.0554(7) Uani 1 1 d . . . . .
H50 H 0.619331 0.945725 0.341162 0.066 Uiso 1 1 calc R U . . .
C51 C 0.4695(4) 1.0384(3) 0.35871(15) 0.0705(9) Uani 1 1 d . . . . .
H51 H 0.514019 1.100250 0.373075 0.085 Uiso 1 1 calc R U . . .
C52 C 0.3406(4) 1.0391(3) 0.35591(15) 0.0727(10) Uani 1 1 d . . . . .
H52 H 0.298231 1.101337 0.368462 0.087 Uiso 1 1 calc R U . . .
C53 C 0.2752(3) 0.9481(3) 0.33462(13) 0.0613(8) Uani 1 1 d . . . . .
H53 H 0.188291 0.948886 0.331952 0.074 Uiso 1 1 calc R U . . .
C54 C 0.3372(2) 0.8560(2) 0.31730(11) 0.0493(6) Uani 1 1 d . . . . .
C55 C 0.3210(2) 0.6944(2) 0.25230(11) 0.0442(6) Uani 1 1 d . . . . .
C56 C 0.2474(2) 0.6309(2) 0.20957(12) 0.0467(6) Uani 1 1 d . . . . .
H56 H 0.161012 0.635015 0.210468 0.056 Uiso 1 1 calc R U . . .
C57 C 0.3012(2) 0.5588(2) 0.16383(12) 0.0431(5) Uani 1 1 d . . . . .
C58 C 0.2281(2) 0.4864(2) 0.12228(14) 0.0532(6) Uani 1 1 d . . . . .
H58 H 0.142083 0.485616 0.125699 0.064 Uiso 1 1 calc R U . . .
C59 C 0.2789(3) 0.4174(2) 0.07728(15) 0.0588(7) Uani 1 1 d . . . . .
H59 H 0.227775 0.372474 0.048906 0.071 Uiso 1 1 calc R U . . .
C60 C 0.4087(3) 0.4140(2) 0.07364(15) 0.0550(6) Uani 1 1 d . . . . .
H60 H 0.443678 0.365630 0.043354 0.066 Uiso 1 1 calc R U . . .
C61 C 0.4843(2) 0.4809(2) 0.11415(12) 0.0441(5) Uani 1 1 d . . . . .
H61 H 0.570486 0.475911 0.112230 0.053 Uiso 1 1 calc R U . . .
C62 C 0.4340(2) 0.5578(2) 0.15906(11) 0.0384(5) Uani 1 1 d . . . . .
C63 C 0.50668(19) 0.63369(19) 0.20058(10) 0.0359(5) Uani 1 1 d . . . . .
C64 C 0.4520(2) 0.6926(2) 0.25045(11) 0.0393(5) Uani 1 1 d . . . . .
C65 C 0.9300(5) 0.9596(6) 0.1035(3) 0.151(2) Uani 1 1 d . . . . .
H65A H 0.922530 0.893679 0.076837 0.182 Uiso 1 1 calc R U . . .
H65B H 0.863548 1.008397 0.088589 0.182 Uiso 1 1 calc R U . . .
H65C H 1.008917 0.993393 0.096682 0.182 Uiso 1 1 calc R U . . .
C66 C 0.9225(5) 0.9350(5) 0.1753(4) 0.136(2) Uani 1 1 d . . . . .
H66A H 0.988520 0.883844 0.189103 0.164 Uiso 1 1 calc R U . . .
H66B H 0.843492 0.898814 0.181029 0.164 Uiso 1 1 calc R U . . .
C67 C 0.9329(5) 1.0317(6) 0.2242(3) 0.1285(19) Uani 1 1 d . . . . .
H67A H 1.018079 1.058425 0.225507 0.154 Uiso 1 1 calc R U . . .
H67B H 0.879218 1.089041 0.204625 0.154 Uiso 1 1 calc R U . . .
C68 C 0.9012(5) 1.0130(5) 0.2948(3) 0.1313(19) Uani 1 1 d . . . . .
H68A H 0.958778 0.958777 0.314696 0.158 Uiso 1 1 calc R U . . .
H68B H 0.818553 0.980781 0.292673 0.158 Uiso 1 1 calc R U . . .
C69 C 0.9012(9) 1.1042(7) 0.3436(4) 0.181(3) Uani 1 1 d . . . . .
H69A H 0.845089 1.159178 0.323257 0.218 Uiso 1 1 calc R U . . .
H69B H 0.984402 1.135379 0.346600 0.218 Uiso 1 1 calc R U . . .
C70 C 0.8663(6) 1.0852(6) 0.4150(3) 0.146(2) Uani 1 1 d . . . . .
H70A H 0.870838 1.152543 0.440289 0.175 Uiso 1 1 calc R U . . .
H70B H 0.782575 1.057366 0.413879 0.175 Uiso 1 1 calc R U . . .
H70C H 0.922665 1.033434 0.437352 0.175 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)
;
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
C7 O1 C6 115.99(18) . . ?
C23 O2 C22 115.66(18) . . ?
C39 O3 C38 116.35(16) . . ?
C55 O4 C54 115.79(18) . . ?
C1 N1 C16 116.06(17) . . ?
C1 N1 C31 126.27(17) . . ?
C16 N1 C31 117.20(17) . . ?
C17 N2 C32 115.67(18) . . ?
C17 N2 C15 126.34(19) . . ?
C32 N2 C15 117.11(19) . . ?
C48 N3 C33 115.60(17) . . ?
C48 N3 C63 117.42(16) . . ?
C33 N3 C63 125.34(17) . . ?
C64 N4 C49 115.61(18) . . ?
C64 N4 C47 117.00(18) . . ?
C49 N4 C47 124.4(2) . . ?
C2 C1 C6 118.6(2) . . ?
C2 C1 N1 124.7(2) . . ?
C6 C1 N1 116.8(2) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C1 121.6(2) . . ?
C5 C6 O1 117.6(2) . . ?
C1 C6 O1 120.8(2) . . ?
C8 C7 O1 119.8(2) . . ?
C8 C7 C16 120.7(2) . . ?
O1 C7 C16 119.55(19) . . ?
C7 C8 C9 119.7(2) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 121.1(2) . . ?
C8 C9 C14 120.26(19) . . ?
C10 C9 C14 118.6(2) . . ?
C11 C10 C9 121.7(2) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 121.1(2) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C9 117.93(19) . . ?
C13 C14 C15 124.1(2) . . ?
C9 C14 C15 118.0(2) . . ?
C16 C15 N2 116.40(18) . . ?
C16 C15 C14 119.6(2) . . ?
N2 C15 C14 123.59(19) . . ?
C15 C16 C7 121.12(19) . . ?
C15 C16 N1 121.21(19) . . ?
C7 C16 N1 117.7(2) . . ?
C22 C17 C18 118.7(2) . . ?
C22 C17 N2 117.0(2) . . ?
C18 C17 N2 124.2(2) . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 119.9(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 119.5(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C22 O2 118.4(2) . . ?
C21 C22 C17 120.8(3) . . ?
O2 C22 C17 120.8(2) . . ?
C24 C23 O2 120.5(2) . . ?
C24 C23 C32 120.6(2) . . ?
O2 C23 C32 118.9(2) . . ?
C23 C24 C25 119.9(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 121.5(2) . . ?
C24 C25 C30 120.3(2) . . ?
C26 C25 C30 118.3(2) . . ?
C27 C26 C25 121.4(3) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 120.5(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 121.3(2) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C31 124.0(2) . . ?
C29 C30 C25 118.5(2) . . ?
C31 C30 C25 117.5(2) . . ?
C32 C31 N1 116.09(19) . . ?
C32 C31 C30 120.1(2) . . ?
N1 C31 C30 123.6(2) . . ?
C31 C32 C23 120.9(2) . . ?
C31 C32 N2 121.29(19) . . ?
C23 C32 N2 117.8(2) . . ?
C34 C33 C38 118.70(19) . . ?
C34 C33 N3 124.50(19) . . ?
C38 C33 N3 116.80(19) . . ?
C33 C34 C35 120.4(2) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 120.4(2) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 119.4(2) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C38 C37 C36 120.1(2) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 O3 117.90(19) . . ?
C37 C38 C33 120.8(2) . . ?
O3 C38 C33 121.28(18) . . ?
C40 C39 O3 119.46(19) . . ?
C40 C39 C48 121.6(2) . . ?
O3 C39 C48 118.93(19) . . ?
C39 C40 C41 119.8(2) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 121.6(2) . . ?
C42 C41 C46 118.6(2) . . ?
C40 C41 C46 119.8(2) . . ?
C43 C42 C41 121.5(3) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C44 120.0(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.5(3) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 121.2(2) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C47 123.6(2) . . ?
C45 C46 C41 118.2(2) . . ?
C47 C46 C41 118.2(2) . . ?
C48 C47 N4 117.22(19) . . ?
C48 C47 C46 119.87(19) . . ?
N4 C47 C46 122.70(19) . . ?
C47 C48 N3 121.76(18) . . ?
C47 C48 C39 119.47(19) . . ?
N3 C48 C39 118.77(18) . . ?
C50 C49 C54 118.5(2) . . ?
C50 C49 N4 124.9(2) . . ?
C54 C49 N4 116.7(2) . . ?
C49 C50 C51 120.3(3) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C52 C51 C50 120.0(3) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C53 C52 C51 119.9(3) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C54 C53 C52 120.1(3) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 O4 118.9(2) . . ?
C53 C54 C49 121.1(3) . . ?
O4 C54 C49 120.0(2) . . ?
C56 C55 O4 120.3(2) . . ?
C56 C55 C64 121.2(2) . . ?
O4 C55 C64 118.6(2) . . ?
C55 C56 C57 120.1(2) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C58 C57 C56 121.6(2) . . ?
C58 C57 C62 118.5(2) . . ?
C56 C57 C62 119.9(2) . . ?
C59 C58 C57 122.0(2) . . ?
C59 C58 H58 119.0 . . ?
C57 C58 H58 119.0 . . ?
C58 C59 C60 119.8(3) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 H59 120.1 . . ?
C61 C60 C59 120.5(3) . . ?
C61 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C60 C61 C62 121.2(2) . . ?
C60 C61 H61 119.4 . . ?
C62 C61 H61 119.4 . . ?
C61 C62 C63 124.3(2) . . ?
C61 C62 C57 117.9(2) . . ?
C63 C62 C57 117.8(2) . . ?
C64 C63 N3 117.1(2) . . ?
C64 C63 C62 119.79(19) . . ?
N3 C63 C62 123.01(19) . . ?
C63 C64 N4 122.25(19) . . ?
C63 C64 C55 120.2(2) . . ?
N4 C64 C55 117.56(19) . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C65 C66 C67 115.6(5) . . ?
C65 C66 H66A 108.4 . . ?
C67 C66 H66A 108.4 . . ?
C65 C66 H66B 108.4 . . ?
C67 C66 H66B 108.4 . . ?
H66A C66 H66B 107.4 . . ?
C68 C67 C66 116.8(6) . . ?
C68 C67 H67A 108.1 . . ?
C66 C67 H67A 108.1 . . ?
C68 C67 H67B 108.1 . . ?
C66 C67 H67B 108.1 . . ?
H67A C67 H67B 107.3 . . ?
C67 C68 C69 119.8(6) . . ?
C67 C68 H68A 107.4 . . ?
C69 C68 H68A 107.4 . . ?
C67 C68 H68B 107.4 . . ?
C69 C68 H68B 107.4 . . ?
H68A C68 H68B 106.9 . . ?
C68 C69 C70 119.6(7) . . ?
C68 C69 H69A 107.4 . . ?
C70 C69 H69A 107.4 . . ?
C68 C69 H69B 107.4 . . ?
C70 C69 H69B 107.4 . . ?
H69A C69 H69B 106.9 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 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
O1 C7 1.380(3) . ?
O1 C6 1.395(3) . ?
O2 C23 1.385(3) . ?
O2 C22 1.387(3) . ?
O3 C39 1.382(3) . ?
O3 C38 1.386(3) . ?
O4 C55 1.381(3) . ?
O4 C54 1.391(4) . ?
N1 C1 1.404(3) . ?
N1 C16 1.410(3) . ?
N1 C31 1.416(3) . ?
N2 C17 1.399(3) . ?
N2 C32 1.412(3) . ?
N2 C15 1.419(3) . ?
N3 C48 1.400(3) . ?
N3 C33 1.420(3) . ?
N3 C63 1.424(3) . ?
N4 C64 1.407(3) . ?
N4 C49 1.411(3) . ?
N4 C47 1.419(3) . ?
C1 C2 1.385(3) . ?
C1 C6 1.391(3) . ?
C2 C3 1.371(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.367(4) . ?
C5 H5 0.9300 . ?
C7 C8 1.365(3) . ?
C7 C16 1.402(3) . ?
C8 C9 1.409(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.411(3) . ?
C9 C14 1.426(3) . ?
C10 C11 1.353(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.363(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.415(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.428(3) . ?
C15 C16 1.367(3) . ?
C17 C22 1.387(3) . ?
C17 C18 1.387(4) . ?
C18 C19 1.370(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.370(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.377(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.384(4) . ?
C21 H21 0.9300 . ?
C23 C24 1.357(3) . ?
C23 C32 1.402(3) . ?
C24 C25 1.413(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.414(3) . ?
C25 C30 1.430(3) . ?
C26 C27 1.358(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.400(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.371(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.409(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.419(3) . ?
C31 C32 1.371(3) . ?
C33 C34 1.378(3) . ?
C33 C38 1.391(3) . ?
C34 C35 1.386(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.376(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.383(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.374(3) . ?
C37 H37 0.9300 . ?
C39 C40 1.349(3) . ?
C39 C48 1.409(3) . ?
C40 C41 1.414(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.412(3) . ?
C41 C46 1.423(3) . ?
C42 C43 1.350(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.405(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.357(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.414(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.421(3) . ?
C47 C48 1.381(3) . ?
C49 C50 1.376(4) . ?
C49 C54 1.394(3) . ?
C50 C51 1.387(4) . ?
C50 H50 0.9300 . ?
C51 C52 1.380(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.368(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.365(4) . ?
C53 H53 0.9300 . ?
C55 C56 1.350(4) . ?
C55 C64 1.409(3) . ?
C56 C57 1.402(4) . ?
C56 H56 0.9300 . ?
C57 C58 1.401(4) . ?
C57 C62 1.434(3) . ?
C58 C59 1.355(4) . ?
C58 H58 0.9300 . ?
C59 C60 1.400(4) . ?
C59 H59 0.9300 . ?
C60 C61 1.363(4) . ?
C60 H60 0.9300 . ?
C61 C62 1.414(3) . ?
C61 H61 0.9300 . ?
C62 C63 1.426(3) . ?
C63 C64 1.368(3) . ?
C65 C66 1.428(7) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 C67 1.516(9) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.445(7) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 C69 1.464(9) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 C70 1.471(9) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
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
C16 N1 C1 C2 -149.4(2) . . . . ?
C31 N1 C1 C2 22.5(4) . . . . ?
C16 N1 C1 C6 30.9(3) . . . . ?
C31 N1 C1 C6 -157.2(2) . . . . ?
C6 C1 C2 C3 2.9(4) . . . . ?
N1 C1 C2 C3 -176.9(3) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
C2 C3 C4 C5 -1.2(6) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
C4 C5 C6 C1 1.0(5) . . . . ?
C4 C5 C6 O1 179.4(3) . . . . ?
C2 C1 C6 C5 -3.0(4) . . . . ?
N1 C1 C6 C5 176.8(3) . . . . ?
C2 C1 C6 O1 178.7(2) . . . . ?
N1 C1 C6 O1 -1.6(4) . . . . ?
C7 O1 C6 C5 155.3(3) . . . . ?
C7 O1 C6 C1 -26.2(3) . . . . ?
C6 O1 C7 C8 -156.7(2) . . . . ?
C6 O1 C7 C16 24.4(3) . . . . ?
O1 C7 C8 C9 -177.6(2) . . . . ?
C16 C7 C8 C9 1.3(4) . . . . ?
C7 C8 C9 C10 175.1(2) . . . . ?
C7 C8 C9 C14 -3.1(4) . . . . ?
C8 C9 C10 C11 -177.3(3) . . . . ?
C14 C9 C10 C11 0.9(4) . . . . ?
C9 C10 C11 C12 -0.5(5) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C12 C13 C14 C9 1.2(4) . . . . ?
C12 C13 C14 C15 179.5(2) . . . . ?
C8 C9 C14 C13 177.0(2) . . . . ?
C10 C9 C14 C13 -1.2(3) . . . . ?
C8 C9 C14 C15 -1.4(3) . . . . ?
C10 C9 C14 C15 -179.6(2) . . . . ?
C17 N2 C15 C16 -141.9(2) . . . . ?
C32 N2 C15 C16 26.9(3) . . . . ?
C17 N2 C15 C14 45.3(3) . . . . ?
C32 N2 C15 C14 -145.9(2) . . . . ?
C13 C14 C15 C16 -170.6(2) . . . . ?
C9 C14 C15 C16 7.7(3) . . . . ?
C13 C14 C15 N2 2.0(4) . . . . ?
C9 C14 C15 N2 -179.7(2) . . . . ?
N2 C15 C16 C7 177.1(2) . . . . ?
C14 C15 C16 C7 -9.7(3) . . . . ?
N2 C15 C16 N1 -3.4(3) . . . . ?
C14 C15 C16 N1 169.7(2) . . . . ?
C8 C7 C16 C15 5.2(4) . . . . ?
O1 C7 C16 C15 -175.9(2) . . . . ?
C8 C7 C16 N1 -174.3(2) . . . . ?
O1 C7 C16 N1 4.6(3) . . . . ?
C1 N1 C16 C15 147.9(2) . . . . ?
C31 N1 C16 C15 -24.7(3) . . . . ?
C1 N1 C16 C7 -32.7(3) . . . . ?
C31 N1 C16 C7 154.7(2) . . . . ?
C32 N2 C17 C22 30.1(3) . . . . ?
C15 N2 C17 C22 -160.9(2) . . . . ?
C32 N2 C17 C18 -150.0(2) . . . . ?
C15 N2 C17 C18 19.0(4) . . . . ?
C22 C17 C18 C19 2.7(3) . . . . ?
N2 C17 C18 C19 -177.2(2) . . . . ?
C17 C18 C19 C20 -1.5(4) . . . . ?
C18 C19 C20 C21 -1.2(4) . . . . ?
C19 C20 C21 C22 2.5(4) . . . . ?
C20 C21 C22 O2 176.6(2) . . . . ?
C20 C21 C22 C17 -1.2(4) . . . . ?
C23 O2 C22 C21 153.0(2) . . . . ?
C23 O2 C22 C17 -29.2(3) . . . . ?
C18 C17 C22 C21 -1.4(3) . . . . ?
N2 C17 C22 C21 178.5(2) . . . . ?
C18 C17 C22 O2 -179.1(2) . . . . ?
N2 C17 C22 O2 0.8(3) . . . . ?
C22 O2 C23 C24 -153.1(2) . . . . ?
C22 O2 C23 C32 26.0(3) . . . . ?
O2 C23 C24 C25 -177.8(2) . . . . ?
C32 C23 C24 C25 3.1(4) . . . . ?
C23 C24 C25 C26 175.6(2) . . . . ?
C23 C24 C25 C30 -3.8(3) . . . . ?
C24 C25 C26 C27 -178.8(2) . . . . ?
C30 C25 C26 C27 0.6(4) . . . . ?
C25 C26 C27 C28 2.2(4) . . . . ?
C26 C27 C28 C29 -2.4(4) . . . . ?
C27 C28 C29 C30 -0.2(4) . . . . ?
C28 C29 C30 C31 -178.7(2) . . . . ?
C28 C29 C30 C25 2.8(3) . . . . ?
C24 C25 C30 C29 176.4(2) . . . . ?
C26 C25 C30 C29 -3.0(3) . . . . ?
C24 C25 C30 C31 -2.2(3) . . . . ?
C26 C25 C30 C31 178.4(2) . . . . ?
C1 N1 C31 C32 -143.4(2) . . . . ?
C16 N1 C31 C32 28.4(3) . . . . ?
C1 N1 C31 C30 41.8(4) . . . . ?
C16 N1 C31 C30 -146.4(2) . . . . ?
C29 C30 C31 C32 -169.5(2) . . . . ?
C25 C30 C31 C32 9.0(3) . . . . ?
C29 C30 C31 N1 5.2(4) . . . . ?
C25 C30 C31 N1 -176.4(2) . . . . ?
N1 C31 C32 C23 175.0(2) . . . . ?
C30 C31 C32 C23 -10.0(3) . . . . ?
N1 C31 C32 N2 -4.9(3) . . . . ?
C30 C31 C32 N2 170.1(2) . . . . ?
C24 C23 C32 C31 3.8(4) . . . . ?
O2 C23 C32 C31 -175.3(2) . . . . ?
C24 C23 C32 N2 -176.3(2) . . . . ?
O2 C23 C32 N2 4.6(3) . . . . ?
C17 N2 C32 C31 146.8(2) . . . . ?
C15 N2 C32 C31 -23.1(3) . . . . ?
C17 N2 C32 C23 -33.0(3) . . . . ?
C15 N2 C32 C23 157.0(2) . . . . ?
C48 N3 C33 C34 -149.9(2) . . . . ?
C63 N3 C33 C34 15.0(4) . . . . ?
C48 N3 C33 C38 29.6(3) . . . . ?
C63 N3 C33 C38 -165.4(2) . . . . ?
C38 C33 C34 C35 4.6(4) . . . . ?
N3 C33 C34 C35 -175.8(2) . . . . ?
C33 C34 C35 C36 -2.2(4) . . . . ?
C34 C35 C36 C37 -1.4(4) . . . . ?
C35 C36 C37 C38 2.3(4) . . . . ?
C36 C37 C38 O3 178.6(2) . . . . ?
C36 C37 C38 C33 0.2(4) . . . . ?
C39 O3 C38 C37 156.0(2) . . . . ?
C39 O3 C38 C33 -25.6(3) . . . . ?
C34 C33 C38 C37 -3.7(4) . . . . ?
N3 C33 C38 C37 176.7(2) . . . . ?
C34 C33 C38 O3 178.0(2) . . . . ?
N3 C33 C38 O3 -1.6(3) . . . . ?
C38 O3 C39 C40 -156.2(2) . . . . ?
C38 O3 C39 C48 24.2(3) . . . . ?
O3 C39 C40 C41 -174.5(2) . . . . ?
C48 C39 C40 C41 5.2(4) . . . . ?
C39 C40 C41 C42 173.1(3) . . . . ?
C39 C40 C41 C46 -5.3(4) . . . . ?
C40 C41 C42 C43 -176.0(3) . . . . ?
C46 C41 C42 C43 2.4(5) . . . . ?
C41 C42 C43 C44 -0.6(5) . . . . ?
C42 C43 C44 C45 -0.4(6) . . . . ?
C43 C44 C45 C46 -0.5(5) . . . . ?
C44 C45 C46 C47 -179.5(3) . . . . ?
C44 C45 C46 C41 2.3(4) . . . . ?
C42 C41 C46 C45 -3.2(4) . . . . ?
C40 C41 C46 C45 175.3(3) . . . . ?
C42 C41 C46 C47 178.5(3) . . . . ?
C40 C41 C46 C47 -3.0(4) . . . . ?
C64 N4 C47 C48 24.3(3) . . . . ?
C49 N4 C47 C48 -135.3(2) . . . . ?
C64 N4 C47 C46 -150.5(2) . . . . ?
C49 N4 C47 C46 50.0(3) . . . . ?
C45 C46 C47 C48 -166.4(3) . . . . ?
C41 C46 C47 C48 11.8(4) . . . . ?
C45 C46 C47 N4 8.2(4) . . . . ?
C41 C46 C47 N4 -173.6(2) . . . . ?
N4 C47 C48 N3 -7.8(3) . . . . ?
C46 C47 C48 N3 167.1(2) . . . . ?
N4 C47 C48 C39 172.9(2) . . . . ?
C46 C47 C48 C39 -12.2(4) . . . . ?
C33 N3 C48 C47 149.7(2) . . . . ?
C63 N3 C48 C47 -16.6(3) . . . . ?
C33 N3 C48 C39 -31.0(3) . . . . ?
C63 N3 C48 C39 162.7(2) . . . . ?
C40 C39 C48 C47 3.6(4) . . . . ?
O3 C39 C48 C47 -176.7(2) . . . . ?
C40 C39 C48 N3 -175.7(2) . . . . ?
O3 C39 C48 N3 4.0(3) . . . . ?
C64 N4 C49 C50 -148.2(2) . . . . ?
C47 N4 C49 C50 11.6(4) . . . . ?
C64 N4 C49 C54 30.5(3) . . . . ?
C47 N4 C49 C54 -169.7(2) . . . . ?
C54 C49 C50 C51 1.7(4) . . . . ?
N4 C49 C50 C51 -179.7(2) . . . . ?
C49 C50 C51 C52 -1.3(4) . . . . ?
C50 C51 C52 C53 -0.1(4) . . . . ?
C51 C52 C53 C54 1.1(4) . . . . ?
C52 C53 C54 O4 177.1(2) . . . . ?
C52 C53 C54 C49 -0.7(4) . . . . ?
C55 O4 C54 C53 150.0(2) . . . . ?
C55 O4 C54 C49 -32.2(3) . . . . ?
C50 C49 C54 C53 -0.7(3) . . . . ?
N4 C49 C54 C53 -179.5(2) . . . . ?
C50 C49 C54 O4 -178.5(2) . . . . ?
N4 C49 C54 O4 2.8(3) . . . . ?
C54 O4 C55 C56 -152.2(2) . . . . ?
C54 O4 C55 C64 27.6(3) . . . . ?
O4 C55 C56 C57 -178.0(2) . . . . ?
C64 C55 C56 C57 2.1(4) . . . . ?
C55 C56 C57 C58 175.5(2) . . . . ?
C55 C56 C57 C62 -4.3(4) . . . . ?
C56 C57 C58 C59 179.1(3) . . . . ?
C62 C57 C58 C59 -1.2(4) . . . . ?
C57 C58 C59 C60 2.8(4) . . . . ?
C58 C59 C60 C61 -1.2(4) . . . . ?
C59 C60 C61 C62 -2.1(4) . . . . ?
C60 C61 C62 C63 -177.1(2) . . . . ?
C60 C61 C62 C57 3.7(3) . . . . ?
C58 C57 C62 C61 -2.1(3) . . . . ?
C56 C57 C62 C61 177.7(2) . . . . ?
C58 C57 C62 C63 178.7(2) . . . . ?
C56 C57 C62 C63 -1.6(3) . . . . ?
C48 N3 C63 C64 23.8(3) . . . . ?
C33 N3 C63 C64 -140.9(2) . . . . ?
C48 N3 C63 C62 -152.1(2) . . . . ?
C33 N3 C63 C62 43.2(3) . . . . ?
C61 C62 C63 C64 -169.5(2) . . . . ?
C57 C62 C63 C64 9.7(3) . . . . ?
C61 C62 C63 N3 6.3(3) . . . . ?
C57 C62 C63 N3 -174.50(19) . . . . ?
N3 C63 C64 N4 -7.2(3) . . . . ?
C62 C63 C64 N4 168.9(2) . . . . ?
N3 C63 C64 C55 171.9(2) . . . . ?
C62 C63 C64 C55 -12.1(3) . . . . ?
C49 N4 C64 C63 144.3(2) . . . . ?
C47 N4 C64 C63 -17.1(3) . . . . ?
C49 N4 C64 C55 -34.8(3) . . . . ?
C47 N4 C64 C55 163.8(2) . . . . ?
C56 C55 C64 C63 6.2(4) . . . . ?
O4 C55 C64 C63 -173.6(2) . . . . ?
C56 C55 C64 N4 -174.7(2) . . . . ?
O4 C55 C64 N4 5.4(3) . . . . ?
C65 C66 C67 C68 168.1(5) . . . . ?
C66 C67 C68 C69 -176.0(6) . . . . ?
C67 C68 C69 C70 178.7(6) . . . . ?
