#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:07:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178421 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/42/4024206.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_4024206
loop_
_publ_author_name
'Dmitry Shabashov'
'Olafs Daugulis'
_publ_section_title
;
 Palladium-Catalyzed Anilide ortho-Arylation and Subsequent
 One-Pot Cyclization to Phenanthridines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7720
_journal_page_last               7725
_journal_paper_doi               10.1021/jo701387m
_journal_volume                  72
_journal_year                    2007
_chemical_formula_sum            'C20 H17 N'
_chemical_formula_weight         271.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.010(3)
_cell_angle_beta                 89.132(3)
_cell_angle_gamma                88.626(3)
_cell_formula_units_Z            4
_cell_length_a                   8.378(2)
_cell_length_b                   10.646(2)
_cell_length_c                   16.160(3)
_cell_measurement_reflns_used    3881
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.57
_cell_measurement_theta_min      1.26
_cell_volume                     1437.2(5)
_computing_cell_refinement       'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_data_collection       'APEX2 v1.0-27 (Bruker-Nonius, 2005)'
_computing_data_reduction        'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_structure_refinement  'SHELXL v6.12 (G.M. Sheldrick, 2001)'
_computing_structure_solution    'SHELXS v6.12 (G.M. Sheldrick, 2001)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker-Nonius APEX II CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6354
_diffrn_reflns_theta_full        23.57
_diffrn_reflns_theta_max         23.57
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9789
_exptl_absorpt_correction_T_min  0.8583
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular column'
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.005(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         4180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1165P)²+1.3166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2053
_refine_ls_wR_factor_ref         0.2140
_reflns_number_gt                3200
_reflns_number_total             4200
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            jo701387m-File004.cif
_cod_data_source_block           k1061
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4024206
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3011(2) 0.6785(2) 0.50071(13) 0.0347(5) Uani 1 1 d . . .
C1 C 0.3788(3) 0.6424(2) 0.57373(15) 0.0320(6) Uani 1 1 d . . .
C2 C 0.4549(3) 0.7398(3) 0.61538(15) 0.0352(6) Uani 1 1 d . . .
C3 C 0.4467(3) 0.8674(3) 0.58601(16) 0.0393(7) Uani 1 1 d . . .
H3 H 0.3896 0.8911 0.5376 0.047 Uiso 1 1 calc R . .
C4 C 0.5207(3) 0.9573(3) 0.62710(18) 0.0465(7) Uani 1 1 d . . .
H4 H 0.5132 1.0422 0.6069 0.056 Uiso 1 1 calc R . .
C5 C 0.6082(4) 0.9240(3) 0.69948(19) 0.0509(8) Uani 1 1 d . . .
H5 H 0.6592 0.9861 0.7273 0.061 Uiso 1 1 calc R . .
C6 C 0.6182(4) 0.8008(3) 0.72881(18) 0.0496(8) Uani 1 1 d . . .
H6 H 0.6775 0.7788 0.7768 0.059 Uiso 1 1 calc R . .
C7 C 0.5422(3) 0.7063(3) 0.68905(16) 0.0389(7) Uani 1 1 d . . .
C8 C 0.5498(3) 0.5777(3) 0.71927(17) 0.0448(7) Uani 1 1 d . . .
H8 H 0.6081 0.5548 0.7674 0.054 Uiso 1 1 calc R . .
C9 C 0.4756(3) 0.4879(3) 0.68079(17) 0.0414(7) Uani 1 1 d . . .
H9 H 0.4823 0.4040 0.7030 0.050 Uiso 1 1 calc R . .
C10 C 0.3868(3) 0.5174(3) 0.60663(15) 0.0348(6) Uani 1 1 d . . .
C11 C 0.3064(3) 0.4239(2) 0.56401(16) 0.0349(6) Uani 1 1 d . . .
C12 C 0.3019(3) 0.2951(3) 0.59156(18) 0.0435(7) Uani 1 1 d . . .
H12 H 0.3552 0.2670 0.6404 0.052 Uiso 1 1 calc R . .
C13 C 0.2222(3) 0.2105(3) 0.54894(18) 0.0455(7) Uani 1 1 d . . .
H13 H 0.2219 0.1255 0.5690 0.055 Uiso 1 1 calc R . .
C14 C 0.1404(3) 0.2478(3) 0.47558(17) 0.0422(7) Uani 1 1 d . . .
C15 C 0.1442(3) 0.3725(3) 0.44725(17) 0.0389(7) Uani 1 1 d . . .
H15 H 0.0912 0.3986 0.3979 0.047 Uiso 1 1 calc R . .
C16 C 0.2253(3) 0.4625(2) 0.48997(16) 0.0338(6) Uani 1 1 d . . .
C17 C 0.2291(3) 0.5939(2) 0.46054(15) 0.0339(6) Uani 1 1 d . . .
C18 C 0.1480(3) 0.6379(3) 0.38096(16) 0.0391(7) Uani 1 1 d . . .
H18A H 0.0327 0.6275 0.3886 0.047 Uiso 1 1 calc R . .
H18B H 0.1839 0.5833 0.3376 0.047 Uiso 1 1 calc R . .
C19 C 0.1780(4) 0.7734(3) 0.35103(19) 0.0534(8) Uani 1 1 d . . .
H19A H 0.1227 0.7935 0.2993 0.080 Uiso 1 1 calc R . .
H19B H 0.2917 0.7847 0.3422 0.080 Uiso 1 1 calc R . .
H19C H 0.1388 0.8288 0.3924 0.080 Uiso 1 1 calc R . .
C20 C 0.0499(4) 0.1538(3) 0.4303(2) 0.0537(8) Uani 1 1 d . . .
H20A H -0.0064 0.1971 0.3842 0.081 Uiso 0.50 1 calc PR . .
H20B H -0.0263 0.1120 0.4680 0.081 Uiso 0.50 1 calc PR . .
H20C H 0.1241 0.0918 0.4094 0.081 Uiso 0.50 1 calc PR . .
H20D H 0.0674 0.0702 0.4569 0.081 Uiso 0.50 1 calc PR . .
H20E H 0.0872 0.1552 0.3731 0.081 Uiso 0.50 1 calc PR . .
H20F H -0.0632 0.1754 0.4317 0.081 Uiso 0.50 1 calc PR . .
N2 N 0.8055(3) 0.6833(2) 0.99258(13) 0.0382(6) Uani 1 1 d . . .
C21 C 0.8879(3) 0.6631(3) 0.91954(16) 0.0374(7) Uani 1 1 d . . .
C22 C 0.9659(3) 0.7698(3) 0.87870(16) 0.0389(7) Uani 1 1 d . . .
C23 C 0.9549(3) 0.8912(3) 0.90818(18) 0.0458(7) Uani 1 1 d . . .
H23 H 0.8942 0.9039 0.9564 0.055 Uiso 1 1 calc R . .
C24 C 1.0302(4) 0.9906(3) 0.86837(19) 0.0524(8) Uani 1 1 d . . .
H24 H 1.0197 1.0711 0.8886 0.063 Uiso 1 1 calc R . .
C25 C 1.1241(4) 0.9725(3) 0.79653(19) 0.0560(8) Uani 1 1 d . . .
H25 H 1.1772 1.0408 0.7695 0.067 Uiso 1 1 calc R . .
C26 C 1.1377(4) 0.8566(3) 0.76654(19) 0.0542(8) Uani 1 1 d . . .
H26 H 1.2008 0.8458 0.7188 0.065 Uiso 1 1 calc R . .
C27 C 1.0595(3) 0.7523(3) 0.80526(17) 0.0436(7) Uani 1 1 d . . .
C28 C 1.0690(3) 0.6312(3) 0.77426(18) 0.0502(8) Uani 1 1 d . . .
H28 H 1.1309 0.6192 0.7263 0.060 Uiso 1 1 calc R . .
C29 C 0.9917(3) 0.5323(3) 0.81157(18) 0.0476(8) Uani 1 1 d . . .
H29 H 0.9992 0.4537 0.7885 0.057 Uiso 1 1 calc R . .
C30 C 0.8976(3) 0.5450(3) 0.88637(16) 0.0399(7) Uani 1 1 d . . .
C31 C 0.8153(3) 0.4422(3) 0.92894(17) 0.0406(7) Uani 1 1 d . . .
C32 C 0.8120(4) 0.3199(3) 0.9005(2) 0.0498(8) Uani 1 1 d . . .
H32 H 0.8659 0.3030 0.8509 0.060 Uiso 1 1 calc R . .
C33 C 0.7319(4) 0.2257(3) 0.9439(2) 0.0536(8) Uani 1 1 d . . .
H33 H 0.7317 0.1452 0.9234 0.064 Uiso 1 1 calc R . .
C34 C 0.6497(4) 0.2464(3) 1.01854(18) 0.0467(7) Uani 1 1 d . . .
C35 C 0.6518(3) 0.3648(3) 1.04718(18) 0.0432(7) Uani 1 1 d . . .
H35 H 0.5980 0.3797 1.0971 0.052 Uiso 1 1 calc R . .
C36 C 0.7321(3) 0.4644(3) 1.00398(16) 0.0373(6) Uani 1 1 d . . .
C37 C 0.7335(3) 0.5896(3) 1.03262(16) 0.0379(7) Uani 1 1 d . . .
C38 C 0.6485(3) 0.6167(3) 1.11288(16) 0.0410(7) Uani 1 1 d . . .
H38A H 0.6842 0.5541 1.1564 0.049 Uiso 1 1 calc R . .
H38B H 0.5337 0.6064 1.1059 0.049 Uiso 1 1 calc R . .
C39 C 0.6752(4) 0.7466(3) 1.14146(19) 0.0554(8) Uani 1 1 d . . .
H39A H 0.6180 0.7561 1.1934 0.083 Uiso 1 1 calc R . .
H39B H 0.6364 0.8095 1.0998 0.083 Uiso 1 1 calc R . .
H39C H 0.7884 0.7575 1.1495 0.083 Uiso 1 1 calc R . .
C40 C 0.5598(4) 0.1419(3) 1.0647(2) 0.0602(9) Uani 1 1 d . . .
H40A H 0.5198 0.1703 1.1170 0.090 Uiso 0.50 1 calc PR . .
H40B H 0.6307 0.0694 1.0752 0.090 Uiso 0.50 1 calc PR . .
H40C H 0.4709 0.1187 1.0315 0.090 Uiso 0.50 1 calc PR . .
H40D H 0.5612 0.0686 1.0321 0.090 Uiso 0.50 1 calc PR . .
H40E H 0.4502 0.1695 1.0740 0.090 Uiso 0.50 1 calc PR . .
H40F H 0.6100 0.1202 1.1176 0.090 Uiso 0.50 1 calc PR . .
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'
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
C17 N1 C1 119.6(2) . . ?
N1 C1 C10 122.7(2) . . ?
N1 C1 C2 117.0(2) . . ?
C10 C1 C2 120.3(2) . . ?
C3 C2 C7 118.5(3) . . ?
C3 C2 C1 122.4(2) . . ?
C7 C2 C1 119.1(2) . . ?
C4 C3 C2 120.8(3) . . ?
C3 C4 C5 120.6(3) . . ?
C6 C5 C4 119.5(3) . . ?
C5 C6 C7 121.5(3) . . ?
C6 C7 C8 122.3(3) . . ?
C6 C7 C2 119.0(3) . . ?
C8 C7 C2 118.6(3) . . ?
C9 C8 C7 121.7(3) . . ?
C8 C9 C10 121.4(3) . . ?
C1 C10 C9 118.8(3) . . ?
C1 C10 C11 118.4(2) . . ?
C9 C10 C11 122.9(2) . . ?
C12 C11 C16 117.6(3) . . ?
C12 C11 C10 124.1(2) . . ?
C16 C11 C10 118.3(2) . . ?
C13 C12 C11 121.6(3) . . ?
C12 C13 C14 121.4(3) . . ?
C15 C14 C13 118.0(3) . . ?
C15 C14 C20 121.2(3) . . ?
C13 C14 C20 120.7(3) . . ?
C14 C15 C16 122.0(3) . . ?
C15 C16 C11 119.4(2) . . ?
C15 C16 C17 122.2(2) . . ?
C11 C16 C17 118.4(2) . . ?
N1 C17 C16 122.6(2) . . ?
N1 C17 C18 117.5(2) . . ?
C16 C17 C18 119.9(2) . . ?
C17 C18 C19 114.9(2) . . ?
C37 N2 C21 119.4(2) . . ?
N2 C21 C30 122.5(3) . . ?
N2 C21 C22 116.8(2) . . ?
C30 C21 C22 120.7(2) . . ?
C23 C22 C27 118.4(3) . . ?
C23 C22 C21 122.7(2) . . ?
C27 C22 C21 118.9(3) . . ?
C24 C23 C22 121.5(3) . . ?
C23 C24 C25 119.9(3) . . ?
C26 C25 C24 120.1(3) . . ?
C25 C26 C27 121.5(3) . . ?
C26 C27 C28 122.6(3) . . ?
C26 C27 C22 118.6(3) . . ?
C28 C27 C22 118.8(3) . . ?
C29 C28 C27 121.9(3) . . ?
C28 C29 C30 121.3(3) . . ?
C21 C30 C31 118.4(2) . . ?
C21 C30 C29 118.3(3) . . ?
C31 C30 C29 123.3(3) . . ?
C32 C31 C36 117.9(3) . . ?
C32 C31 C30 123.8(3) . . ?
C36 C31 C30 118.3(3) . . ?
C33 C32 C31 121.1(3) . . ?
C32 C33 C34 121.6(3) . . ?
C35 C34 C33 118.1(3) . . ?
C35 C34 C40 121.1(3) . . ?
C33 C34 C40 120.7(3) . . ?
C34 C35 C36 122.0(3) . . ?
C35 C36 C31 119.3(3) . . ?
C35 C36 C37 122.7(2) . . ?
C31 C36 C37 118.0(3) . . ?
N2 C37 C36 123.3(2) . . ?
N2 C37 C38 117.1(2) . . ?
C36 C37 C38 119.6(2) . . ?
C37 C38 C39 114.6(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C17 1.309(3) . ?
N1 C1 1.383(3) . ?
C1 C10 1.398(4) . ?
C1 C2 1.441(4) . ?
C2 C3 1.409(4) . ?
C2 C7 1.426(4) . ?
C3 C4 1.368(4) . ?
C4 C5 1.410(4) . ?
C5 C6 1.364(4) . ?
C6 C7 1.401(4) . ?
C7 C8 1.422(4) . ?
C8 C9 1.345(4) . ?
C9 C10 1.433(4) . ?
C10 C11 1.435(4) . ?
C11 C12 1.413(4) . ?
C11 C16 1.416(4) . ?
C12 C13 1.364(4) . ?
C13 C14 1.407(4) . ?
C14 C15 1.374(4) . ?
C14 C20 1.506(4) . ?
C15 C16 1.412(4) . ?
C16 C17 1.447(4) . ?
C17 C18 1.504(4) . ?
C18 C19 1.515(4) . ?
N2 C37 1.306(4) . ?
N2 C21 1.386(3) . ?
C21 C30 1.401(4) . ?
C21 C22 1.439(4) . ?
C22 C23 1.409(4) . ?
C22 C27 1.433(4) . ?
C23 C24 1.362(4) . ?
C24 C25 1.414(4) . ?
C25 C26 1.359(5) . ?
C26 C27 1.407(4) . ?
C27 C28 1.415(4) . ?
C28 C29 1.351(4) . ?
C29 C30 1.446(4) . ?
C30 C31 1.436(4) . ?
C31 C32 1.411(4) . ?
C31 C36 1.421(4) . ?
C32 C33 1.366(5) . ?
C33 C34 1.408(4) . ?
C34 C35 1.373(4) . ?
C34 C40 1.506(5) . ?
C35 C36 1.408(4) . ?
C36 C37 1.441(4) . ?
C37 C38 1.512(4) . ?
C38 C39 1.511(4) . ?
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
C17 N1 C1 C10 1.1(4) . . . . ?
C17 N1 C1 C2 -179.6(2) . . . . ?
N1 C1 C2 C3 2.5(4) . . . . ?
C10 C1 C2 C3 -178.2(2) . . . . ?
N1 C1 C2 C7 -177.4(2) . . . . ?
C10 C1 C2 C7 1.9(4) . . . . ?
C7 C2 C3 C4 0.0(4) . . . . ?
C1 C2 C3 C4 -179.9(2) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C4 C5 C6 C7 -0.6(5) . . . . ?
C5 C6 C7 C8 -179.2(3) . . . . ?
C5 C6 C7 C2 1.2(4) . . . . ?
C3 C2 C7 C6 -0.9(4) . . . . ?
C1 C2 C7 C6 179.0(2) . . . . ?
C3 C2 C7 C8 179.5(2) . . . . ?
C1 C2 C7 C8 -0.6(4) . . . . ?
C6 C7 C8 C9 179.6(2) . . . . ?
C2 C7 C8 C9 -0.7(4) . . . . ?
C7 C8 C9 C10 0.8(4) . . . . ?
N1 C1 C10 C9 177.4(2) . . . . ?
C2 C1 C10 C9 -1.8(4) . . . . ?
N1 C1 C10 C11 -2.0(4) . . . . ?
C2 C1 C10 C11 178.7(2) . . . . ?
C8 C9 C10 C1 0.5(4) . . . . ?
C8 C9 C10 C11 180.0(2) . . . . ?
C1 C10 C11 C12 -178.5(2) . . . . ?
C9 C10 C11 C12 2.1(4) . . . . ?
C1 C10 C11 C16 1.1(4) . . . . ?
C9 C10 C11 C16 -178.4(2) . . . . ?
C16 C11 C12 C13 -0.2(4) . . . . ?
C10 C11 C12 C13 179.3(2) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
C12 C13 C14 C20 -178.6(3) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C20 C14 C15 C16 178.5(2) . . . . ?
C14 C15 C16 C11 0.4(4) . . . . ?
C14 C15 C16 C17 -179.8(2) . . . . ?
C12 C11 C16 C15 0.1(4) . . . . ?
C10 C11 C16 C15 -179.5(2) . . . . ?
C12 C11 C16 C17 -179.7(2) . . . . ?
C10 C11 C16 C17 0.7(3) . . . . ?
C1 N1 C17 C16 0.8(4) . . . . ?
C1 N1 C17 C18 -179.3(2) . . . . ?
C15 C16 C17 N1 178.5(2) . . . . ?
C11 C16 C17 N1 -1.7(4) . . . . ?
C15 C16 C17 C18 -1.4(4) . . . . ?
C11 C16 C17 C18 178.4(2) . . . . ?
N1 C17 C18 C19 7.6(3) . . . . ?
C16 C17 C18 C19 -172.5(2) . . . . ?
C37 N2 C21 C30 -0.1(4) . . . . ?
C37 N2 C21 C22 -179.5(2) . . . . ?
N2 C21 C22 C23 -2.8(4) . . . . ?
C30 C21 C22 C23 177.7(2) . . . . ?
N2 C21 C22 C27 176.8(2) . . . . ?
C30 C21 C22 C27 -2.6(4) . . . . ?
C27 C22 C23 C24 0.3(4) . . . . ?
C21 C22 C23 C24 179.9(2) . . . . ?
C22 C23 C24 C25 -1.1(5) . . . . ?
C23 C24 C25 C26 0.8(5) . . . . ?
C24 C25 C26 C27 0.2(5) . . . . ?
C25 C26 C27 C28 178.6(3) . . . . ?
C25 C26 C27 C22 -1.0(5) . . . . ?
C23 C22 C27 C26 0.8(4) . . . . ?
C21 C22 C27 C26 -178.9(2) . . . . ?
C23 C22 C27 C28 -178.8(2) . . . . ?
C21 C22 C27 C28 1.5(4) . . . . ?
C26 C27 C28 C29 -179.2(3) . . . . ?
C22 C27 C28 C29 0.4(4) . . . . ?
C27 C28 C29 C30 -1.3(4) . . . . ?
N2 C21 C30 C31 1.6(4) . . . . ?
C22 C21 C30 C31 -179.0(2) . . . . ?
N2 C21 C30 C29 -177.6(2) . . . . ?
C22 C21 C30 C29 1.8(4) . . . . ?
C28 C29 C30 C21 0.1(4) . . . . ?
C28 C29 C30 C31 -179.0(2) . . . . ?
C21 C30 C31 C32 178.1(2) . . . . ?
C29 C30 C31 C32 -2.8(4) . . . . ?
C21 C30 C31 C36 -1.8(4) . . . . ?
C29 C30 C31 C36 177.3(2) . . . . ?
C36 C31 C32 C33 -0.2(4) . . . . ?
C30 C31 C32 C33 179.8(2) . . . . ?
C31 C32 C33 C34 -0.1(5) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C32 C33 C34 C40 179.0(3) . . . . ?
C33 C34 C35 C36 0.4(4) . . . . ?
C40 C34 C35 C36 -178.5(2) . . . . ?
C34 C35 C36 C31 -0.8(4) . . . . ?
C34 C35 C36 C37 179.1(2) . . . . ?
C32 C31 C36 C35 0.6(4) . . . . ?
C30 C31 C36 C35 -179.4(2) . . . . ?
C32 C31 C36 C37 -179.2(2) . . . . ?
C30 C31 C36 C37 0.7(4) . . . . ?
C21 N2 C37 C36 -1.2(4) . . . . ?
C21 N2 C37 C38 178.7(2) . . . . ?
C35 C36 C37 N2 -179.0(2) . . . . ?
C31 C36 C37 N2 0.9(4) . . . . ?
C35 C36 C37 C38 1.1(4) . . . . ?
C31 C36 C37 C38 -179.1(2) . . . . ?
N2 C37 C38 C39 -7.0(4) . . . . ?
C36 C37 C38 C39 173.0(2) . . . . ?
