#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:39:38 +0300 (Fri, 05 May 2023) $
#$Revision: 283132 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/12/7131207.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_7131207
loop_
_publ_author_name
'Hashikawa, Yoshifumi'
'Murata, Yasujiro'
_publ_section_title
;
 C2-insertion into a fullerene orifice.
;
_journal_issue                   12
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1645
_journal_page_last               1648
_journal_paper_doi               10.1039/d2cc06531b
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'C32 H31 N3 O2'
_chemical_formula_weight         489.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-18 deposited with the CCDC.	2023-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.836(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.689(3)
_cell_length_b                   19.477(3)
_cell_length_c                   11.8763(15)
_cell_measurement_reflns_used    6164
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.27
_cell_volume                     5414.6(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26065
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.061
_diffrn_reflns_theta_max         25.061
_diffrn_reflns_theta_min         2.026
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6009
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         9562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6841
_reflns_number_total             9562
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc06531b2.cif
_cod_data_source_block           1DAadt_a
_cod_depositor_comments
'Adding full bibliography for 7131206--7131207.cif.'
_cod_original_cell_volume        5414.5(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7131207
_shelx_shelxl_version_number     2018/3
_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   0.965
_shelx_estimated_absorpt_t_max   0.994
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
N1 N 0.49981(8) 0.59933(9) 0.74751(14) 0.0276(4) Uani 1 1 d . . . . .
O1 O 0.45734(7) 0.64307(8) 0.57425(12) 0.0360(4) Uani 1 1 d . . . . .
N2 N 0.57232(8) 0.63307(9) 0.31589(14) 0.0274(4) Uani 1 1 d . . . . .
O2 O 0.56329(6) 0.54764(8) 0.88994(12) 0.0317(4) Uani 1 1 d . . . . .
N3 N 0.69789(8) 0.43463(9) 0.77214(15) 0.0282(4) Uani 1 1 d . . . . .
O3 O 0.90204(7) 0.54169(8) 0.61718(11) 0.0311(4) Uani 1 1 d . . . . .
N4 N 0.84618(7) 0.59617(8) 0.73245(13) 0.0229(4) Uani 1 1 d . . . . .
O4 O 0.80584(6) 0.63177(7) 0.88746(12) 0.0279(4) Uani 1 1 d . . . . .
C1 C 0.44218(10) 0.68667(13) 0.82130(19) 0.0382(6) Uani 1 1 d . . . . .
H1 H 0.460188 0.720672 0.781782 0.046 Uiso 1 1 calc R U . . .
C2 C 0.40043(11) 0.70511(16) 0.8863(2) 0.0478(7) Uani 1 1 d . . . . .
H2 H 0.389948 0.751904 0.892113 0.057 Uiso 1 1 calc R U . . .
C3 C 0.37432(11) 0.65472(18) 0.9422(2) 0.0521(8) Uani 1 1 d . . . . .
H3 H 0.344992 0.666913 0.984820 0.063 Uiso 1 1 calc R U . . .
C4 C 0.39049(11) 0.58706(16) 0.9367(2) 0.0466(7) Uani 1 1 d . . . . .
H4 H 0.372813 0.553091 0.976947 0.056 Uiso 1 1 calc R U . . .
N5 N 0.97424(7) 0.35840(9) 0.75676(14) 0.0240(4) Uani 1 1 d . . . . .
C5 C 0.43207(10) 0.56816(14) 0.87344(19) 0.0379(6) Uani 1 1 d . . . . .
H5 H 0.443360 0.521495 0.869997 0.045 Uiso 1 1 calc R U . . .
N6 N 0.84770(7) 0.49514(9) 1.18137(13) 0.0242(4) Uani 1 1 d . . . . .
C6 C 0.45715(9) 0.61840(12) 0.81489(17) 0.0296(5) Uani 1 1 d . . . . .
C7 C 0.55048(9) 0.56448(11) 0.79127(17) 0.0255(5) Uani 1 1 d . . . . .
C8 C 0.58128(9) 0.55367(10) 0.69247(16) 0.0242(5) Uani 1 1 d . . . . .
C9 C 0.63296(9) 0.52006(10) 0.68813(17) 0.0251(5) Uani 1 1 d . . . . .
C10 C 0.64768(10) 0.51128(12) 0.57920(18) 0.0301(5) Uani 1 1 d . . . . .
H6 H 0.681210 0.486102 0.571393 0.036 Uiso 1 1 calc R U . . .
C11 C 0.61519(10) 0.53793(12) 0.48316(18) 0.0310(5) Uani 1 1 d . . . . .
H7 H 0.627483 0.531398 0.411456 0.037 Uiso 1 1 calc R U . . .
C12 C 0.56442(9) 0.57448(11) 0.48756(17) 0.0256(5) Uani 1 1 d . . . . .
C13 C 0.54767(9) 0.57968(10) 0.59468(17) 0.0246(5) Uani 1 1 d . . . . .
C14 C 0.53530(10) 0.60515(11) 0.37846(17) 0.0262(5) Uani 1 1 d . . . . .
C15 C 0.47698(10) 0.60218(11) 0.34140(18) 0.0298(5) Uani 1 1 d . . . . .
H8 H 0.451719 0.583947 0.388668 0.036 Uiso 1 1 calc R U . . .
C16 C 0.45674(10) 0.62654(12) 0.23369(18) 0.0327(5) Uani 1 1 d . . . . .
H9 H 0.417186 0.623602 0.204345 0.039 Uiso 1 1 calc R U . . .
C17 C 0.49425(10) 0.65524(12) 0.16868(18) 0.0328(6) Uani 1 1 d . . . . .
H10 H 0.480649 0.672138 0.094430 0.039 Uiso 1 1 calc R U . . .
C18 C 0.55199(10) 0.65920(11) 0.21262(17) 0.0276(5) Uani 1 1 d . . . . .
C19 C 0.59718(10) 0.69356(12) 0.15271(17) 0.0323(5) Uani 1 1 d . . . . .
C20 C 0.57206(11) 0.71976(13) 0.03393(18) 0.0387(6) Uani 1 1 d . . . . .
H27 H 0.555832 0.681158 -0.013219 0.058 Uiso 1 1 calc R U . . .
H28 H 0.602261 0.741451 -0.001530 0.058 Uiso 1 1 calc R U . . .
H29 H 0.542002 0.753434 0.040553 0.058 Uiso 1 1 calc R U . . .
C21 C 0.62097(11) 0.75474(13) 0.22741(19) 0.0386(6) Uani 1 1 d . . . . .
H30 H 0.590164 0.787561 0.232978 0.058 Uiso 1 1 calc R U . . .
H31 H 0.651135 0.777331 0.193045 0.058 Uiso 1 1 calc R U . . .
H32 H 0.636748 0.738259 0.303736 0.058 Uiso 1 1 calc R U . . .
C22 C 0.64513(11) 0.64243(14) 0.1427(2) 0.0448(7) Uani 1 1 d . . . . .
H33 H 0.661543 0.626161 0.218818 0.067 Uiso 1 1 calc R U . . .
H34 H 0.674874 0.664998 0.107097 0.067 Uiso 1 1 calc R U . . .
H35 H 0.629698 0.603344 0.095844 0.067 Uiso 1 1 calc R U . . .
C23 C 0.67348(9) 0.49547(11) 0.78766(17) 0.0252(5) Uani 1 1 d . . . . .
C24 C 0.68811(9) 0.53493(11) 0.88537(18) 0.0280(5) Uani 1 1 d . . . . .
H11 H 0.670301 0.577952 0.893649 0.034 Uiso 1 1 calc R U . . .
C25 C 0.72942(9) 0.50953(12) 0.97011(18) 0.0309(5) Uani 1 1 d . . . . .
H12 H 0.740658 0.535156 1.037917 0.037 Uiso 1 1 calc R U . . .
C26 C 0.75422(10) 0.44663(12) 0.95543(18) 0.0308(5) Uani 1 1 d . . . . .
H13 H 0.782394 0.428588 1.013446 0.037 Uiso 1 1 calc R U . . .
C27 C 0.73783(9) 0.40983(11) 0.85554(19) 0.0293(5) Uani 1 1 d . . . . .
C28 C 0.76481(10) 0.34167(12) 0.8295(2) 0.0370(6) Uani 1 1 d . . . . .
C29 C 0.71859(14) 0.29273(15) 0.7760(3) 0.0722(10) Uani 1 1 d . . . . .
H54 H 0.692419 0.283103 0.830398 0.108 Uiso 1 1 calc R U . . .
H55 H 0.736132 0.249787 0.755760 0.108 Uiso 1 1 calc R U . . .
H56 H 0.697347 0.313646 0.707191 0.108 Uiso 1 1 calc R U . . .
C30 C 0.79687(18) 0.30858(18) 0.9356(3) 0.0990(15) Uani 1 1 d . . . . .
H57 H 0.827183 0.339526 0.970703 0.148 Uiso 1 1 calc R U . . .
H58 H 0.813793 0.265269 0.915309 0.148 Uiso 1 1 calc R U . . .
H59 H 0.770403 0.299504 0.989718 0.148 Uiso 1 1 calc R U . . .
C31 C 0.80482(18) 0.3565(2) 0.7446(4) 0.1051(16) Uani 1 1 d . . . . .
H60 H 0.784706 0.383517 0.681276 0.158 Uiso 1 1 calc R U . . .
H61 H 0.817795 0.313130 0.715488 0.158 Uiso 1 1 calc R U . . .
H62 H 0.837880 0.382432 0.782249 0.158 Uiso 1 1 calc R U . . .
C35 C 0.84471(10) 0.68070(11) 0.58215(17) 0.0287(5) Uani 1 1 d . . . . .
H14 H 0.885270 0.681971 0.596716 0.034 Uiso 1 1 calc R U . . .
C36 C 0.81521(10) 0.72049(11) 0.49640(18) 0.0313(5) Uani 1 1 d . . . . .
H15 H 0.835554 0.749482 0.452339 0.038 Uiso 1 1 calc R U . . .
C37 C 0.75671(11) 0.71832(11) 0.47458(18) 0.0336(6) Uani 1 1 d . . . . .
H16 H 0.736593 0.746143 0.416030 0.040 Uiso 1 1 calc R U . . .
C38 C 0.72696(11) 0.67565(12) 0.5378(2) 0.0368(6) Uani 1 1 d . . . . .
H17 H 0.686458 0.673547 0.521651 0.044 Uiso 1 1 calc R U . . .
C39 C 0.75635(10) 0.63567(12) 0.62527(18) 0.0308(5) Uani 1 1 d . . . . .
H18 H 0.736094 0.606569 0.669324 0.037 Uiso 1 1 calc R U . . .
C40 C 0.81485(9) 0.63893(10) 0.64681(16) 0.0231(5) Uani 1 1 d . . . . .
C41 C 0.83982(9) 0.59596(10) 0.84849(17) 0.0219(5) Uani 1 1 d . . . . .
C42 C 0.88150(9) 0.54432(10) 0.90466(16) 0.0214(5) Uani 1 1 d . . . . .
C43 C 0.88994(9) 0.51871(10) 1.01593(16) 0.0221(5) Uani 1 1 d . . . . .
C44 C 0.92688(9) 0.46232(10) 1.03575(17) 0.0246(5) Uani 1 1 d . . . . .
H19 H 0.933542 0.442814 1.109922 0.030 Uiso 1 1 calc R U . . .
C45 C 0.95394(9) 0.43398(11) 0.95194(17) 0.0250(5) Uani 1 1 d . . . . .
H20 H 0.977881 0.395109 0.969665 0.030 Uiso 1 1 calc R U . . .
C46 C 0.94707(9) 0.46106(10) 0.84120(16) 0.0220(5) Uani 1 1 d . . . . .
C47 C 0.91009(9) 0.51614(10) 0.82069(16) 0.0217(5) Uani 1 1 d . . . . .
C48 C 0.97723(9) 0.42714(10) 0.75547(16) 0.0230(5) Uani 1 1 d . . . . .
C49 C 1.00772(9) 0.46288(11) 0.68309(17) 0.0278(5) Uani 1 1 d . . . . .
H21 H 1.009502 0.511604 0.684726 0.033 Uiso 1 1 calc R U . . .
C50 C 1.03520(10) 0.42585(12) 0.60911(17) 0.0308(5) Uani 1 1 d . . . . .
H22 H 1.056373 0.448681 0.558529 0.037 Uiso 1 1 calc R U . . .
C51 C 1.03163(10) 0.35488(12) 0.60926(17) 0.0304(5) Uani 1 1 d . . . . .
H23 H 1.050298 0.328634 0.558478 0.037 Uiso 1 1 calc R U . . .
C52 C 1.00062(9) 0.32216(11) 0.68406(17) 0.0262(5) Uani 1 1 d . . . . .
C53 C 0.99121(10) 0.24466(12) 0.68619(17) 0.0306(5) Uani 1 1 d . . . . .
C54 C 1.03822(10) 0.20577(13) 0.63763(19) 0.0366(6) Uani 1 1 d . . . . .
H36 H 1.036910 0.217785 0.557143 0.055 Uiso 1 1 calc R U . . .
H37 H 1.032288 0.156248 0.644550 0.055 Uiso 1 1 calc R U . . .
H38 H 1.075566 0.218383 0.680125 0.055 Uiso 1 1 calc R U . . .
C55 C 0.93296(10) 0.22975(12) 0.6155(2) 0.0391(6) Uani 1 1 d . . . . .
H39 H 0.903449 0.256193 0.645829 0.059 Uiso 1 1 calc R U . . .
H40 H 0.924505 0.180630 0.619431 0.059 Uiso 1 1 calc R U . . .
H41 H 0.933573 0.242874 0.536081 0.059 Uiso 1 1 calc R U . . .
C56 C 0.99051(12) 0.22096(13) 0.8089(2) 0.0442(7) Uani 1 1 d . . . . .
H42 H 1.025773 0.235742 0.856983 0.066 Uiso 1 1 calc R U . . .
H43 H 0.987753 0.170780 0.810803 0.066 Uiso 1 1 calc R U . . .
H44 H 0.957558 0.241182 0.837403 0.066 Uiso 1 1 calc R U . . .
C57 C 0.86230(9) 0.54459(10) 1.11242(16) 0.0227(5) Uani 1 1 d . . . . .
C58 C 0.85374(9) 0.61373(11) 1.13166(17) 0.0266(5) Uani 1 1 d . . . . .
H24 H 0.865810 0.647770 1.083240 0.032 Uiso 1 1 calc R U . . .
C59 C 0.82734(10) 0.63178(12) 1.22256(18) 0.0321(5) Uani 1 1 d . . . . .
H25 H 0.820512 0.678755 1.237269 0.038 Uiso 1 1 calc R U . . .
C60 C 0.81075(10) 0.58129(12) 1.29259(19) 0.0324(5) Uani 1 1 d . . . . .
H26 H 0.792116 0.593180 1.355209 0.039 Uiso 1 1 calc R U . . .
C61 C 0.82173(9) 0.51269(11) 1.27006(17) 0.0260(5) Uani 1 1 d . . . . .
C62 C 0.80563(11) 0.45261(12) 1.34171(18) 0.0343(6) Uani 1 1 d . . . . .
C63 C 0.86019(13) 0.41323(14) 1.3923(2) 0.0560(8) Uani 1 1 d . . . . .
H45 H 0.881092 0.399586 1.330793 0.084 Uiso 1 1 calc R U . . .
H46 H 0.849674 0.372192 1.432095 0.084 Uiso 1 1 calc R U . . .
H47 H 0.884464 0.442894 1.446146 0.084 Uiso 1 1 calc R U . . .
C64 C 0.76545(17) 0.40487(18) 1.2659(2) 0.0781(12) Uani 1 1 d . . . . .
H48 H 0.731567 0.430512 1.231441 0.117 Uiso 1 1 calc R U . . .
H49 H 0.753842 0.367079 1.311806 0.117 Uiso 1 1 calc R U . . .
H50 H 0.785079 0.386286 1.205725 0.117 Uiso 1 1 calc R U . . .
C65 C 0.77606(12) 0.47701(14) 1.4403(2) 0.0463(7) Uani 1 1 d . . . . .
H51 H 0.801936 0.507063 1.490398 0.069 Uiso 1 1 calc R U . . .
H52 H 0.765999 0.437212 1.483629 0.069 Uiso 1 1 calc R U . . .
H53 H 0.741315 0.502388 1.409992 0.069 Uiso 1 1 calc R U . . .
C66 C 0.88853(9) 0.55033(10) 0.71012(17) 0.0228(5) Uani 1 1 d . . . . .
C67 C 0.49613(9) 0.61203(11) 0.63036(18) 0.0277(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C67 N1 C7 111.78(18) . . ?
C67 N1 C6 124.56(17) . . ?
C7 N1 C6 123.66(17) . . ?
C18 N2 C14 118.84(18) . . ?
C23 N3 C27 118.88(18) . . ?
C66 N4 C41 111.79(16) . . ?
C66 N4 C40 123.07(16) . . ?
C41 N4 C40 125.12(17) . . ?
C6 C1 C2 119.3(2) . . ?
C6 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C48 N5 C52 119.16(18) . . ?
C4 C5 C6 118.9(2) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C61 N6 C57 119.17(18) . . ?
C1 C6 C5 121.2(2) . . ?
C1 C6 N1 119.4(2) . . ?
C5 C6 N1 119.4(2) . . ?
O2 C7 N1 124.2(2) . . ?
O2 C7 C8 130.1(2) . . ?
N1 C7 C8 105.70(17) . . ?
C9 C8 C13 121.99(19) . . ?
C9 C8 C7 129.35(18) . . ?
C13 C8 C7 108.54(18) . . ?
C8 C9 C10 115.81(19) . . ?
C8 C9 C23 125.86(19) . . ?
C10 C9 C23 118.3(2) . . ?
C11 C10 C9 122.2(2) . . ?
C11 C10 H6 118.9 . . ?
C9 C10 H6 118.9 . . ?
C10 C11 C12 122.2(2) . . ?
C10 C11 H7 118.9 . . ?
C12 C11 H7 118.9 . . ?
C13 C12 C11 115.85(19) . . ?
C13 C12 C14 127.1(2) . . ?
C11 C12 C14 116.98(19) . . ?
C12 C13 C8 121.8(2) . . ?
C12 C13 C67 130.56(19) . . ?
C8 C13 C67 107.66(18) . . ?
N2 C14 C15 122.91(19) . . ?
N2 C14 C12 112.70(18) . . ?
C15 C14 C12 124.3(2) . . ?
C16 C15 C14 117.9(2) . . ?
C16 C15 H8 121.1 . . ?
C14 C15 H8 121.1 . . ?
C15 C16 C17 119.7(2) . . ?
C15 C16 H9 120.1 . . ?
C17 C16 H9 120.1 . . ?
C16 C17 C18 119.5(2) . . ?
C16 C17 H10 120.2 . . ?
C18 C17 H10 120.2 . . ?
N2 C18 C17 121.0(2) . . ?
N2 C18 C19 114.30(18) . . ?
C17 C18 C19 124.70(19) . . ?
C18 C19 C22 109.45(19) . . ?
C18 C19 C20 111.96(19) . . ?
C22 C19 C20 109.50(19) . . ?
C18 C19 C21 106.93(18) . . ?
C22 C19 C21 109.8(2) . . ?
C20 C19 C21 109.19(19) . . ?
C19 C20 H27 109.5 . . ?
C19 C20 H28 109.5 . . ?
H27 C20 H28 109.5 . . ?
C19 C20 H29 109.5 . . ?
H27 C20 H29 109.5 . . ?
H28 C20 H29 109.5 . . ?
C19 C21 H30 109.5 . . ?
C19 C21 H31 109.5 . . ?
H30 C21 H31 109.5 . . ?
C19 C21 H32 109.5 . . ?
H30 C21 H32 109.5 . . ?
H31 C21 H32 109.5 . . ?
C19 C22 H33 109.5 . . ?
C19 C22 H34 109.5 . . ?
H33 C22 H34 109.5 . . ?
C19 C22 H35 109.5 . . ?
H33 C22 H35 109.5 . . ?
H34 C22 H35 109.5 . . ?
N3 C23 C24 122.99(19) . . ?
N3 C23 C9 114.52(18) . . ?
C24 C23 C9 122.3(2) . . ?
C25 C24 C23 117.9(2) . . ?
C25 C24 H11 121.1 . . ?
C23 C24 H11 121.1 . . ?
C26 C25 C24 119.5(2) . . ?
C26 C25 H12 120.2 . . ?
C24 C25 H12 120.2 . . ?
C25 C26 C27 119.8(2) . . ?
C25 C26 H13 120.1 . . ?
C27 C26 H13 120.1 . . ?
N3 C27 C26 121.0(2) . . ?
N3 C27 C28 115.52(18) . . ?
C26 C27 C28 123.5(2) . . ?
C30 C28 C31 110.5(3) . . ?
C30 C28 C29 108.6(3) . . ?
C31 C28 C29 109.1(3) . . ?
C30 C28 C27 112.0(2) . . ?
C31 C28 C27 107.1(2) . . ?
C29 C28 C27 109.5(2) . . ?
C28 C29 H54 109.5 . . ?
C28 C29 H55 109.5 . . ?
H54 C29 H55 109.5 . . ?
C28 C29 H56 109.5 . . ?
H54 C29 H56 109.5 . . ?
H55 C29 H56 109.5 . . ?
C28 C30 H57 109.5 . . ?
C28 C30 H58 109.5 . . ?
H57 C30 H58 109.5 . . ?
C28 C30 H59 109.5 . . ?
H57 C30 H59 109.5 . . ?
H58 C30 H59 109.5 . . ?
C28 C31 H60 109.5 . . ?
C28 C31 H61 109.5 . . ?
H60 C31 H61 109.5 . . ?
C28 C31 H62 109.5 . . ?
H60 C31 H62 109.5 . . ?
H61 C31 H62 109.5 . . ?
C36 C35 C40 119.6(2) . . ?
C36 C35 H14 120.2 . . ?
C40 C35 H14 120.2 . . ?
C37 C36 C35 120.3(2) . . ?
C37 C36 H15 119.9 . . ?
C35 C36 H15 119.8 . . ?
C36 C37 C38 120.0(2) . . ?
C36 C37 H16 120.0 . . ?
C38 C37 H16 120.0 . . ?
C37 C38 C39 120.1(2) . . ?
C37 C38 H17 119.9 . . ?
C39 C38 H17 119.9 . . ?
C40 C39 C38 119.2(2) . . ?
C40 C39 H18 120.4 . . ?
C38 C39 H18 120.4 . . ?
C39 C40 C35 120.7(2) . . ?
C39 C40 N4 120.30(19) . . ?
C35 C40 N4 118.87(19) . . ?
O4 C41 N4 123.36(18) . . ?
O4 C41 C42 130.60(18) . . ?
N4 C41 C42 106.04(17) . . ?
C43 C42 C47 121.24(19) . . ?
C43 C42 C41 130.66(19) . . ?
C47 C42 C41 107.75(17) . . ?
C42 C43 C44 115.68(18) . . ?
C42 C43 C57 126.13(18) . . ?
C44 C43 C57 118.17(17) . . ?
C45 C44 C43 122.67(19) . . ?
C45 C44 H19 118.7 . . ?
C43 C44 H19 118.7 . . ?
C44 C45 C46 121.7(2) . . ?
C44 C45 H20 119.1 . . ?
C46 C45 H20 119.1 . . ?
C47 C46 C45 115.84(18) . . ?
C47 C46 C48 125.63(18) . . ?
C45 C46 C48 118.46(18) . . ?
C46 C47 C42 122.76(18) . . ?
C46 C47 C66 128.59(18) . . ?
C42 C47 C66 108.32(17) . . ?
N5 C48 C49 122.68(19) . . ?
N5 C48 C46 113.85(18) . . ?
C49 C48 C46 123.43(19) . . ?
C50 C49 C48 118.3(2) . . ?
C50 C49 H21 120.9 . . ?
C48 C49 H21 120.9 . . ?
C49 C50 C51 119.2(2) . . ?
C49 C50 H22 120.4 . . ?
C51 C50 H22 120.4 . . ?
C50 C51 C52 119.8(2) . . ?
C50 C51 H23 120.1 . . ?
C52 C51 H23 120.1 . . ?
N5 C52 C51 120.9(2) . . ?
N5 C52 C53 115.21(19) . . ?
C51 C52 C53 123.80(19) . . ?
C52 C53 C55 107.49(17) . . ?
C52 C53 C56 109.69(17) . . ?
C55 C53 C56 108.9(2) . . ?
C52 C53 C54 111.5(2) . . ?
C55 C53 C54 110.29(18) . . ?
C56 C53 C54 108.91(18) . . ?
C53 C54 H36 109.5 . . ?
C53 C54 H37 109.5 . . ?
H36 C54 H37 109.5 . . ?
C53 C54 H38 109.5 . . ?
H36 C54 H38 109.5 . . ?
H37 C54 H38 109.5 . . ?
C53 C55 H39 109.5 . . ?
C53 C55 H40 109.5 . . ?
H39 C55 H40 109.5 . . ?
C53 C55 H41 109.5 . . ?
H39 C55 H41 109.5 . . ?
H40 C55 H41 109.5 . . ?
C53 C56 H42 109.5 . . ?
C53 C56 H43 109.5 . . ?
H42 C56 H43 109.5 . . ?
C53 C56 H44 109.5 . . ?
H42 C56 H44 109.5 . . ?
H43 C56 H44 109.5 . . ?
N6 C57 C58 122.56(19) . . ?
N6 C57 C43 114.23(17) . . ?
C58 C57 C43 123.19(18) . . ?
C59 C58 C57 118.3(2) . . ?
C59 C58 H24 120.9 . . ?
C57 C58 H24 120.9 . . ?
C58 C59 C60 119.7(2) . . ?
C58 C59 H25 120.1 . . ?
C60 C59 H25 120.1 . . ?
C59 C60 C61 119.1(2) . . ?
C59 C60 H26 120.4 . . ?
C61 C60 H26 120.4 . . ?
N6 C61 C60 121.0(2) . . ?
N6 C61 C62 115.16(18) . . ?
C60 C61 C62 123.80(19) . . ?
C64 C62 C61 108.97(19) . . ?
C64 C62 C65 108.9(2) . . ?
C61 C62 C65 111.8(2) . . ?
C64 C62 C63 109.7(3) . . ?
C61 C62 C63 109.4(2) . . ?
C65 C62 C63 108.1(2) . . ?
C62 C63 H45 109.5 . . ?
C62 C63 H46 109.5 . . ?
H45 C63 H46 109.5 . . ?
C62 C63 H47 109.5 . . ?
H45 C63 H47 109.5 . . ?
H46 C63 H47 109.5 . . ?
C62 C64 H48 109.5 . . ?
C62 C64 H49 109.5 . . ?
H48 C64 H49 109.5 . . ?
C62 C64 H50 109.5 . . ?
H48 C64 H50 109.5 . . ?
H49 C64 H50 109.5 . . ?
C62 C65 H51 109.5 . . ?
C62 C65 H52 109.5 . . ?
H51 C65 H52 109.5 . . ?
C62 C65 H53 109.5 . . ?
H51 C65 H53 109.5 . . ?
H52 C65 H53 109.5 . . ?
O3 C66 N4 124.12(18) . . ?
O3 C66 C47 129.79(19) . . ?
N4 C66 C47 106.07(16) . . ?
O1 C67 N1 124.1(2) . . ?
O1 C67 C13 129.8(2) . . ?
N1 C67 C13 106.16(17) . . ?
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
N1 C67 1.403(3) . ?
N1 C7 1.407(3) . ?
N1 C6 1.431(3) . ?
O1 C67 1.211(3) . ?
N2 C18 1.347(3) . ?
N2 C14 1.348(3) . ?
O2 C7 1.210(2) . ?
N3 C23 1.344(3) . ?
N3 C27 1.350(3) . ?
O3 C66 1.207(2) . ?
N4 C66 1.398(3) . ?
N4 C41 1.409(3) . ?
N4 C40 1.431(3) . ?
O4 C41 1.209(2) . ?
C1 C6 1.381(3) . ?
C1 C2 1.392(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(4) . ?
C4 H4 0.9500 . ?
N5 C48 1.341(3) . ?
N5 C52 1.342(3) . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
N6 C61 1.343(3) . ?
N6 C57 1.343(3) . ?
C7 C8 1.489(3) . ?
C8 C9 1.396(3) . ?
C8 C13 1.398(3) . ?
C9 C10 1.401(3) . ?
C9 C23 1.483(3) . ?
C10 C11 1.376(3) . ?
C10 H6 0.9500 . ?
C11 C12 1.405(3) . ?
C11 H7 0.9500 . ?
C12 C13 1.393(3) . ?
C12 C14 1.496(3) . ?
C13 C67 1.492(3) . ?
C14 C15 1.385(3) . ?
C15 C16 1.379(3) . ?
C15 H8 0.9500 . ?
C16 C17 1.382(3) . ?
C16 H9 0.9500 . ?
C17 C18 1.389(3) . ?
C17 H10 0.9500 . ?
C18 C19 1.528(3) . ?
C19 C22 1.529(3) . ?
C19 C20 1.532(3) . ?
C19 C21 1.540(3) . ?
C20 H27 0.9800 . ?
C20 H28 0.9800 . ?
C20 H29 0.9800 . ?
C21 H30 0.9800 . ?
C21 H31 0.9800 . ?
C21 H32 0.9800 . ?
C22 H33 0.9800 . ?
C22 H34 0.9800 . ?
C22 H35 0.9800 . ?
C23 C24 1.391(3) . ?
C24 C25 1.383(3) . ?
C24 H11 0.9500 . ?
C25 C26 1.381(3) . ?
C25 H12 0.9500 . ?
C26 C27 1.389(3) . ?
C26 H13 0.9500 . ?
C27 C28 1.526(3) . ?
C28 C30 1.513(4) . ?
C28 C31 1.513(4) . ?
C28 C29 1.516(4) . ?
C29 H54 0.9800 . ?
C29 H55 0.9800 . ?
C29 H56 0.9800 . ?
C30 H57 0.9800 . ?
C30 H58 0.9800 . ?
C30 H59 0.9800 . ?
C31 H60 0.9800 . ?
C31 H61 0.9800 . ?
C31 H62 0.9800 . ?
C35 C36 1.381(3) . ?
C35 C40 1.385(3) . ?
C35 H14 0.9500 . ?
C36 C37 1.371(3) . ?
C36 H15 0.9500 . ?
C37 C38 1.383(3) . ?
C37 H16 0.9500 . ?
C38 C39 1.396(3) . ?
C38 H17 0.9500 . ?
C39 C40 1.372(3) . ?
C39 H18 0.9500 . ?
C41 C42 1.493(3) . ?
C42 C43 1.398(3) . ?
C42 C47 1.401(3) . ?
C43 C44 1.401(3) . ?
C43 C57 1.492(3) . ?
C44 C45 1.379(3) . ?
C44 H19 0.9500 . ?
C45 C46 1.403(3) . ?
C45 H20 0.9500 . ?
C46 C47 1.383(3) . ?
C46 C48 1.486(3) . ?
C47 C66 1.491(3) . ?
C48 C49 1.391(3) . ?
C49 C50 1.375(3) . ?
C49 H21 0.9500 . ?
C50 C51 1.385(3) . ?
C50 H22 0.9500 . ?
C51 C52 1.391(3) . ?
C51 H23 0.9500 . ?
C52 C53 1.527(3) . ?
C53 C55 1.529(3) . ?
C53 C56 1.531(3) . ?
C53 C54 1.531(3) . ?
C54 H36 0.9800 . ?
C54 H37 0.9800 . ?
C54 H38 0.9800 . ?
C55 H39 0.9800 . ?
C55 H40 0.9800 . ?
C55 H41 0.9800 . ?
C56 H42 0.9800 . ?
C56 H43 0.9800 . ?
C56 H44 0.9800 . ?
C57 C58 1.386(3) . ?
C58 C59 1.374(3) . ?
C58 H24 0.9500 . ?
C59 C60 1.383(3) . ?
C59 H25 0.9500 . ?
C60 C61 1.395(3) . ?
C60 H26 0.9500 . ?
C61 C62 1.529(3) . ?
C62 C64 1.522(3) . ?
C62 C65 1.529(3) . ?
C62 C63 1.543(4) . ?
C63 H45 0.9800 . ?
C63 H46 0.9800 . ?
C63 H47 0.9800 . ?
C64 H48 0.9800 . ?
C64 H49 0.9800 . ?
C64 H50 0.9800 . ?
C65 H51 0.9800 . ?
C65 H52 0.9800 . ?
C65 H53 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
C6 C1 C2 C3 -0.6(3) . . . . ?
C1 C2 C3 C4 1.9(4) . . . . ?
C2 C3 C4 C5 -1.4(4) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C2 C1 C6 C5 -1.1(3) . . . . ?
C2 C1 C6 N1 179.6(2) . . . . ?
C4 C5 C6 C1 1.6(3) . . . . ?
C4 C5 C6 N1 -179.1(2) . . . . ?
C67 N1 C6 C1 -58.9(3) . . . . ?
C7 N1 C6 C1 122.0(2) . . . . ?
C67 N1 C6 C5 121.8(2) . . . . ?
C7 N1 C6 C5 -57.4(3) . . . . ?
C67 N1 C7 O2 -179.8(2) . . . . ?
C6 N1 C7 O2 -0.6(3) . . . . ?
C67 N1 C7 C8 -0.6(2) . . . . ?
C6 N1 C7 C8 178.65(19) . . . . ?
O2 C7 C8 C9 1.1(4) . . . . ?
N1 C7 C8 C9 -178.1(2) . . . . ?
O2 C7 C8 C13 177.1(2) . . . . ?
N1 C7 C8 C13 -2.0(2) . . . . ?
C13 C8 C9 C10 -2.8(3) . . . . ?
C7 C8 C9 C10 172.7(2) . . . . ?
C13 C8 C9 C23 175.12(19) . . . . ?
C7 C8 C9 C23 -9.3(3) . . . . ?
C8 C9 C10 C11 4.0(3) . . . . ?
C23 C9 C10 C11 -174.1(2) . . . . ?
C9 C10 C11 C12 -1.4(3) . . . . ?
C10 C11 C12 C13 -2.6(3) . . . . ?
C10 C11 C12 C14 175.7(2) . . . . ?
C11 C12 C13 C8 3.7(3) . . . . ?
C14 C12 C13 C8 -174.3(2) . . . . ?
C11 C12 C13 C67 -177.7(2) . . . . ?
C14 C12 C13 C67 4.2(4) . . . . ?
C9 C8 C13 C12 -1.1(3) . . . . ?
C7 C8 C13 C12 -177.47(19) . . . . ?
C9 C8 C13 C67 -179.91(19) . . . . ?
C7 C8 C13 C67 3.7(2) . . . . ?
C18 N2 C14 C15 -0.1(3) . . . . ?
C18 N2 C14 C12 176.44(18) . . . . ?
C13 C12 C14 N2 137.4(2) . . . . ?
C11 C12 C14 N2 -40.6(3) . . . . ?
C13 C12 C14 C15 -46.1(3) . . . . ?
C11 C12 C14 C15 135.9(2) . . . . ?
N2 C14 C15 C16 2.7(3) . . . . ?
C12 C14 C15 C16 -173.5(2) . . . . ?
C14 C15 C16 C17 -2.5(3) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C14 N2 C18 C17 -2.6(3) . . . . ?
C14 N2 C18 C19 176.26(19) . . . . ?
C16 C17 C18 N2 2.6(3) . . . . ?
C16 C17 C18 C19 -176.1(2) . . . . ?
N2 C18 C19 C22 56.2(2) . . . . ?
C17 C18 C19 C22 -125.1(2) . . . . ?
N2 C18 C19 C20 177.76(19) . . . . ?
C17 C18 C19 C20 -3.5(3) . . . . ?
N2 C18 C19 C21 -62.7(2) . . . . ?
C17 C18 C19 C21 116.1(2) . . . . ?
C27 N3 C23 C24 1.1(3) . . . . ?
C27 N3 C23 C9 176.27(18) . . . . ?
C8 C9 C23 N3 141.1(2) . . . . ?
C10 C9 C23 N3 -41.0(3) . . . . ?
C8 C9 C23 C24 -43.7(3) . . . . ?
C10 C9 C23 C24 134.2(2) . . . . ?
N3 C23 C24 C25 -0.5(3) . . . . ?
C9 C23 C24 C25 -175.3(2) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C24 C25 C26 C27 0.5(3) . . . . ?
C23 N3 C27 C26 -0.8(3) . . . . ?
C23 N3 C27 C28 -178.0(2) . . . . ?
C25 C26 C27 N3 0.0(3) . . . . ?
C25 C26 C27 C28 177.0(2) . . . . ?
N3 C27 C28 C30 -165.1(3) . . . . ?
C26 C27 C28 C30 17.8(4) . . . . ?
N3 C27 C28 C31 73.6(3) . . . . ?
C26 C27 C28 C31 -103.5(3) . . . . ?
N3 C27 C28 C29 -44.5(3) . . . . ?
C26 C27 C28 C29 138.3(3) . . . . ?
C40 C35 C36 C37 -0.5(3) . . . . ?
C35 C36 C37 C38 -0.7(3) . . . . ?
C36 C37 C38 C39 1.2(3) . . . . ?
C37 C38 C39 C40 -0.5(3) . . . . ?
C38 C39 C40 C35 -0.7(3) . . . . ?
C38 C39 C40 N4 -177.1(2) . . . . ?
C36 C35 C40 C39 1.2(3) . . . . ?
C36 C35 C40 N4 177.70(19) . . . . ?
C66 N4 C40 C39 122.9(2) . . . . ?
C41 N4 C40 C39 -58.9(3) . . . . ?
C66 N4 C40 C35 -53.6(3) . . . . ?
C41 N4 C40 C35 124.6(2) . . . . ?
C66 N4 C41 O4 179.71(19) . . . . ?
C40 N4 C41 O4 1.4(3) . . . . ?
C66 N4 C41 C42 -0.9(2) . . . . ?
C40 N4 C41 C42 -179.23(17) . . . . ?
O4 C41 C42 C43 5.8(4) . . . . ?
N4 C41 C42 C43 -173.5(2) . . . . ?
O4 C41 C42 C47 178.9(2) . . . . ?
N4 C41 C42 C47 -0.4(2) . . . . ?
C47 C42 C43 C44 -2.1(3) . . . . ?
C41 C42 C43 C44 170.15(19) . . . . ?
C47 C42 C43 C57 179.65(19) . . . . ?
C41 C42 C43 C57 -8.1(3) . . . . ?
C42 C43 C44 C45 0.8(3) . . . . ?
C57 C43 C44 C45 179.15(19) . . . . ?
C43 C44 C45 C46 1.4(3) . . . . ?
C44 C45 C46 C47 -2.1(3) . . . . ?
C44 C45 C46 C48 -179.39(19) . . . . ?
C45 C46 C47 C42 0.8(3) . . . . ?
C48 C46 C47 C42 177.80(19) . . . . ?
C45 C46 C47 C66 -171.9(2) . . . . ?
C48 C46 C47 C66 5.2(3) . . . . ?
C43 C42 C47 C46 1.4(3) . . . . ?
C41 C42 C47 C46 -172.45(18) . . . . ?
C43 C42 C47 C66 175.34(18) . . . . ?
C41 C42 C47 C66 1.5(2) . . . . ?
C52 N5 C48 C49 -1.4(3) . . . . ?
C52 N5 C48 C46 -179.08(17) . . . . ?
C47 C46 C48 N5 -133.1(2) . . . . ?
C45 C46 C48 N5 43.8(3) . . . . ?
C47 C46 C48 C49 49.2(3) . . . . ?
C45 C46 C48 C49 -133.8(2) . . . . ?
N5 C48 C49 C50 0.8(3) . . . . ?
C46 C48 C49 C50 178.31(19) . . . . ?
C48 C49 C50 C51 0.0(3) . . . . ?
C49 C50 C51 C52 -0.2(3) . . . . ?
C48 N5 C52 C51 1.1(3) . . . . ?
C48 N5 C52 C53 -175.82(17) . . . . ?
C50 C51 C52 N5 -0.3(3) . . . . ?
C50 C51 C52 C53 176.32(19) . . . . ?
N5 C52 C53 C55 80.3(2) . . . . ?
C51 C52 C53 C55 -96.5(2) . . . . ?
N5 C52 C53 C56 -38.0(3) . . . . ?
C51 C52 C53 C56 145.2(2) . . . . ?
N5 C52 C53 C54 -158.70(17) . . . . ?
C51 C52 C53 C54 24.5(3) . . . . ?
C61 N6 C57 C58 2.7(3) . . . . ?
C61 N6 C57 C43 -179.02(17) . . . . ?
C42 C43 C57 N6 141.6(2) . . . . ?
C44 C43 C57 N6 -36.6(3) . . . . ?
C42 C43 C57 C58 -40.1(3) . . . . ?
C44 C43 C57 C58 141.7(2) . . . . ?
N6 C57 C58 C59 -2.5(3) . . . . ?
C43 C57 C58 C59 179.4(2) . . . . ?
C57 C58 C59 C60 0.7(3) . . . . ?
C58 C59 C60 C61 0.6(3) . . . . ?
C57 N6 C61 C60 -1.2(3) . . . . ?
C57 N6 C61 C62 178.64(18) . . . . ?
C59 C60 C61 N6 -0.4(3) . . . . ?
C59 C60 C61 C62 179.7(2) . . . . ?
N6 C61 C62 C64 -59.3(3) . . . . ?
C60 C61 C62 C64 120.6(3) . . . . ?
N6 C61 C62 C65 -179.7(2) . . . . ?
C60 C61 C62 C65 0.1(3) . . . . ?
N6 C61 C62 C63 60.6(2) . . . . ?
C60 C61 C62 C63 -119.6(2) . . . . ?
C41 N4 C66 O3 -179.5(2) . . . . ?
C40 N4 C66 O3 -1.2(3) . . . . ?
C41 N4 C66 C47 1.8(2) . . . . ?
C40 N4 C66 C47 -179.84(17) . . . . ?
C46 C47 C66 O3 -7.1(4) . . . . ?
C42 C47 C66 O3 179.4(2) . . . . ?
C46 C47 C66 N4 171.5(2) . . . . ?
C42 C47 C66 N4 -2.0(2) . . . . ?
C7 N1 C67 O1 -177.7(2) . . . . ?
C6 N1 C67 O1 3.1(3) . . . . ?
C7 N1 C67 C13 2.8(2) . . . . ?
C6 N1 C67 C13 -176.44(19) . . . . ?
C12 C13 C67 O1 -2.2(4) . . . . ?
C8 C13 C67 O1 176.5(2) . . . . ?
C12 C13 C67 N1 177.3(2) . . . . ?
C8 C13 C67 N1 -4.0(2) . . . . ?
