#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/42/7004224.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_7004224
loop_
_publ_author_name
'Johansson, Olof'
'Eriksson, Lars'
'Lomoth, Reiner'
_publ_section_title
;
 Pd-catalyzed diarylation of aniline---a way to a non-linear
 bis(terpyridyl) ligand providing increased electronic communication
;
_journal_issue                   28
_journal_name_full               'Dalton Transactions'
_journal_page_first              3649
_journal_page_last               3651
_journal_paper_doi               10.1039/b804461a
_journal_year                    2008
_chemical_formula_moiety         'C36 H25 N7'
_chemical_formula_sum            'C36 H25 N7'
_chemical_formula_weight         555.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'Manual editing of the cif from SHELXL-97'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.063(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.670(3)
_cell_length_b                   8.4665(12)
_cell_length_c                   22.428(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      2.4
_cell_volume                     5809.2(11)
_computing_cell_refinement       'Cell (STOE, 1998)'
_computing_data_collection       'Expose (STOE, 1998)'
_computing_data_reduction        'Integrate (STOE, 1998)'
_computing_molecular_graphics    'Diamond (Bergerhoff, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'φ scan'
_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  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21890
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colour_less
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.167
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0682P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                2998
_reflns_number_total             5402
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b804461a.txt
_cod_data_source_block           rb_oj289
_cod_original_cell_volume        5809.4(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7004224
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.08043(6) 1.1266(2) 0.18450(9) 0.0550(5) Uani 1 1 d . . .
N12 N 0.09989(8) 1.1551(2) 0.13429(9) 0.0867(6) Uani 1 1 d . . .
C13 C 0.09047(11) 1.2907(3) 0.10637(13) 0.1078(10) Uani 1 1 d . . .
H13 H 0.1043 1.3120 0.0717 0.129 Uiso 1 1 calc R . .
C14 C 0.06220(9) 1.3996(3) 0.12487(14) 0.0980(9) Uani 1 1 d . . .
H14 H 0.0559 1.4906 0.1027 0.118 Uiso 1 1 calc R . .
C15 C 0.04319(9) 1.3724(3) 0.17674(15) 0.0974(9) Uani 1 1 d . . .
H15 H 0.0241 1.4459 0.1914 0.117 Uiso 1 1 calc R . .
C16 C 0.05264(7) 1.2336(3) 0.20738(11) 0.0773(7) Uani 1 1 d . . .
H16 H 0.0402 1.2132 0.2432 0.093 Uiso 1 1 calc R . .
N21 N 0.06736(5) 0.93643(17) 0.26079(6) 0.0499(4) Uani 1 1 d . . .
C22 C 0.09032(6) 0.9725(2) 0.21373(8) 0.0492(4) Uani 1 1 d . . .
C23 C 0.12153(6) 0.8737(2) 0.19244(8) 0.0540(5) Uani 1 1 d . . .
H23 H 0.1375 0.9053 0.1607 0.065 Uiso 1 1 calc R . .
C24 C 0.12892(6) 0.7272(2) 0.21865(8) 0.0512(4) Uani 1 1 d . . .
C25 C 0.10570(6) 0.6894(2) 0.26773(8) 0.0528(5) Uani 1 1 d . . .
H25 H 0.1103 0.5933 0.2872 0.063 Uiso 1 1 calc R . .
C26 C 0.07569(5) 0.7965(2) 0.28722(8) 0.0478(4) Uani 1 1 d . . .
C31 C 0.05100(6) 0.7599(2) 0.34049(8) 0.0491(4) Uani 1 1 d . . .
N32 N 0.06838(5) 0.6491(2) 0.37721(8) 0.0647(5) Uani 1 1 d . . .
C33 C 0.04797(8) 0.6200(3) 0.42674(10) 0.0736(6) Uani 1 1 d . . .
H33 H 0.0598 0.5438 0.4530 0.088 Uiso 1 1 calc R . .
C34 C 0.01062(7) 0.6959(3) 0.44119(10) 0.0703(6) Uani 1 1 d . . .
H34 H -0.0020 0.6729 0.4766 0.084 Uiso 1 1 calc R . .
C35 C -0.00752(7) 0.8056(3) 0.40251(10) 0.0667(6) Uani 1 1 d . . .
H35 H -0.0332 0.8572 0.4106 0.080 Uiso 1 1 calc R . .
C36 C 0.01285(6) 0.8387(2) 0.35124(9) 0.0579(5) Uani 1 1 d . . .
H36 H 0.0011 0.9132 0.3242 0.070 Uiso 1 1 calc R . .
N4 N 0.15978(5) 0.61825(19) 0.19918(7) 0.0578(4) Uani 1 1 d . . .
C51 C 0.18472(6) 0.5314(2) 0.24491(8) 0.0585(5) Uani 1 1 d . . .
C52 C 0.18322(8) 0.3699(3) 0.24681(10) 0.0758(7) Uani 1 1 d . . .
H52 H 0.1660 0.3134 0.2185 0.091 Uiso 1 1 calc R . .
C53 C 0.20829(10) 0.2916(3) 0.29262(13) 0.0946(9) Uani 1 1 d . . .
H53 H 0.2079 0.1820 0.2950 0.113 Uiso 1 1 calc R . .
C54 C 0.23337(11) 0.3787(4) 0.33377(12) 0.1039(10) Uani 1 1 d . . .
H54 H 0.2499 0.3266 0.3640 0.125 Uiso 1 1 calc R . .
C55 C 0.23461(9) 0.5374(4) 0.33150(11) 0.0950(8) Uani 1 1 d . . .
H55 H 0.2518 0.5941 0.3598 0.114 Uiso 1 1 calc R . .
C56 C 0.21033(7) 0.6145(3) 0.28713(10) 0.0722(6) Uani 1 1 d . . .
H56 H 0.2111 0.7242 0.2854 0.087 Uiso 1 1 calc R . .
N61 N 0.19478(5) 0.58349(17) 0.02163(7) 0.0520(4) Uani 1 1 d . . .
C62 C 0.22057(6) 0.5278(2) 0.06734(8) 0.0482(4) Uani 1 1 d . . .
C63 C 0.20990(6) 0.5351(2) 0.12621(8) 0.0501(4) Uani 1 1 d . . .
H63 H 0.2287 0.4930 0.1565 0.060 Uiso 1 1 calc R . .
C64 C 0.17078(6) 0.6061(2) 0.13964(8) 0.0499(4) Uani 1 1 d . . .
C65 C 0.14357(6) 0.6609(2) 0.09197(8) 0.0519(4) Uani 1 1 d . . .
H65 H 0.1168 0.7063 0.0988 0.062 Uiso 1 1 calc R . .
C66 C 0.15647(6) 0.6477(2) 0.03433(8) 0.0480(4) Uani 1 1 d . . .
C71 C 0.26347(6) 0.4615(2) 0.05288(8) 0.0528(4) Uani 1 1 d . . .
N72 N 0.28790(6) 0.3969(3) 0.09757(8) 0.0825(6) Uani 1 1 d . . .
C73 C 0.32677(8) 0.3390(4) 0.08549(12) 0.0999(9) Uani 1 1 d . . .
H73 H 0.3440 0.2933 0.1166 0.120 Uiso 1 1 calc R . .
C74 C 0.34262(8) 0.3428(3) 0.03036(12) 0.0908(8) Uani 1 1 d . . .
H74 H 0.3698 0.2999 0.0240 0.109 Uiso 1 1 calc R . .
C75 C 0.31801(8) 0.4100(4) -0.01472(12) 0.0949(8) Uani 1 1 d . . .
H75 H 0.3281 0.4157 -0.0528 0.114 Uiso 1 1 calc R . .
C76 C 0.27750(8) 0.4705(3) -0.00363(10) 0.0794(7) Uani 1 1 d . . .
H76 H 0.2599 0.5169 -0.0343 0.095 Uiso 1 1 calc R . .
C81 C 0.12811(6) 0.7074(2) -0.01703(8) 0.0509(4) Uani 1 1 d . . .
N82 N 0.09082(5) 0.7775(2) -0.00460(8) 0.0669(5) Uani 1 1 d . . .
C83 C 0.06580(8) 0.8343(3) -0.05032(10) 0.0773(7) Uani 1 1 d . . .
H83 H 0.0400 0.8847 -0.0420 0.093 Uiso 1 1 calc R . .
C84 C 0.07530(8) 0.8241(3) -0.10877(10) 0.0756(6) Uani 1 1 d . . .
H84 H 0.0566 0.8660 -0.1392 0.091 Uiso 1 1 calc R . .
C85 C 0.11288(8) 0.7507(3) -0.12085(10) 0.0872(7) Uani 1 1 d . . .
H85 H 0.1204 0.7406 -0.1601 0.105 Uiso 1 1 calc R . .
C86 C 0.13979(7) 0.6912(3) -0.07468(9) 0.0748(6) Uani 1 1 d . . .
H86 H 0.1657 0.6405 -0.0824 0.090 Uiso 1 1 calc R . .
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
N12 C11 C16 121.66(19) . . ?
N12 C11 C22 116.30(16) . . ?
C16 C11 C22 122.04(18) . . ?
C13 N12 C11 117.3(2) . . ?
N12 C13 C14 124.6(3) . . ?
N12 C13 H13 117.7 . . ?
C14 C13 H13 117.7 . . ?
C13 C14 C15 118.1(2) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
C14 C15 C16 118.9(2) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C11 C16 C15 119.4(2) . . ?
C11 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C26 N21 C22 116.98(14) . . ?
N21 C22 C23 123.21(16) . . ?
N21 C22 C11 116.44(15) . . ?
C23 C22 C11 120.36(16) . . ?
C22 C23 C24 119.49(16) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 117.69(16) . . ?
C23 C24 N4 123.14(16) . . ?
C25 C24 N4 119.13(16) . . ?
C26 C25 C24 119.25(17) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
N21 C26 C25 123.30(16) . . ?
N21 C26 C31 116.48(15) . . ?
C25 C26 C31 120.21(16) . . ?
N32 C31 C36 122.52(17) . . ?
N32 C31 C26 115.92(15) . . ?
C36 C31 C26 121.55(17) . . ?
C31 N32 C33 116.90(17) . . ?
N32 C33 C34 123.9(2) . . ?
N32 C33 H33 118.0 . . ?
C34 C33 H33 118.0 . . ?
C35 C34 C33 118.62(19) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C34 C35 C36 118.81(19) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C35 C36 C31 119.2(2) . . ?
C35 C36 H36 120.4 . . ?
C31 C36 H36 120.4 . . ?
C64 N4 C24 123.60(15) . . ?
C64 N4 C51 119.29(14) . . ?
C24 N4 C51 116.60(14) . . ?
C52 C51 C56 120.5(2) . . ?
C52 C51 N4 121.1(2) . . ?
C56 C51 N4 118.48(19) . . ?
C51 C52 C53 118.4(3) . . ?
C51 C52 H52 120.8 . . ?
C53 C52 H52 120.8 . . ?
C54 C53 C52 119.3(3) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C55 C54 C53 121.8(3) . . ?
C55 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C54 C55 C56 119.3(3) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C55 C56 C51 120.7(2) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
C62 N61 C66 117.35(14) . . ?
N61 C62 C63 123.31(16) . . ?
N61 C62 C71 116.80(15) . . ?
C63 C62 C71 119.84(17) . . ?
C62 C63 C64 119.39(17) . . ?
C62 C63 H63 120.3 . . ?
C64 C63 H63 120.3 . . ?
C65 C64 C63 117.21(16) . . ?
C65 C64 N4 122.40(16) . . ?
C63 C64 N4 120.38(17) . . ?
C66 C65 C64 119.76(16) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
N61 C66 C65 122.93(17) . . ?
N61 C66 C81 116.56(15) . . ?
C65 C66 C81 120.51(16) . . ?
N72 C71 C76 121.67(18) . . ?
N72 C71 C62 116.87(15) . . ?
C76 C71 C62 121.45(18) . . ?
C71 N72 C73 117.59(18) . . ?
N72 C73 C74 123.9(2) . . ?
N72 C73 H73 118.1 . . ?
C74 C73 H73 118.1 . . ?
C75 C74 C73 118.4(2) . . ?
C75 C74 H74 120.8 . . ?
C73 C74 H74 120.8 . . ?
C74 C75 C76 119.0(2) . . ?
C74 C75 H75 120.5 . . ?
C76 C75 H75 120.5 . . ?
C71 C76 C75 119.4(2) . . ?
C71 C76 H76 120.3 . . ?
C75 C76 H76 120.3 . . ?
N82 C81 C86 121.68(19) . . ?
N82 C81 C66 116.98(16) . . ?
C86 C81 C66 121.34(17) . . ?
C83 N82 C81 117.19(17) . . ?
N82 C83 C84 124.6(2) . . ?
N82 C83 H83 117.7 . . ?
C84 C83 H83 117.7 . . ?
C85 C84 C83 117.6(2) . . ?
C85 C84 H84 121.2 . . ?
C83 C84 H84 121.2 . . ?
C84 C85 C86 119.5(2) . . ?
C84 C85 H85 120.3 . . ?
C86 C85 H85 120.3 . . ?
C81 C86 C85 119.4(2) . . ?
C81 C86 H86 120.3 . . ?
C85 C86 H86 120.3 . . ?
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
C11 N12 1.333(3) . ?
C11 C16 1.369(3) . ?
C11 C22 1.481(3) . ?
N12 C13 1.330(3) . ?
C13 C14 1.351(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.357(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
N21 C26 1.341(2) . ?
N21 C22 1.345(2) . ?
C22 C23 1.382(2) . ?
C23 C24 1.385(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.390(2) . ?
C24 N4 1.413(2) . ?
C25 C26 1.385(2) . ?
C25 H25 0.9300 . ?
C26 C31 1.492(2) . ?
C31 N32 1.335(2) . ?
C31 C36 1.383(2) . ?
N32 C33 1.336(2) . ?
C33 C34 1.372(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.362(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.376(3) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
N4 C64 1.404(2) . ?
N4 C51 1.438(2) . ?
C51 C52 1.368(3) . ?
C51 C56 1.380(3) . ?
C52 C53 1.405(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.374(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.345(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.366(3) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
N61 C62 1.336(2) . ?
N61 C66 1.343(2) . ?
C62 C63 1.384(2) . ?
C62 C71 1.487(2) . ?
C63 C64 1.394(2) . ?
C63 H63 0.9300 . ?
C64 C65 1.389(3) . ?
C65 C66 1.383(2) . ?
C65 H65 0.9300 . ?
C66 C81 1.482(3) . ?
C71 N72 1.326(3) . ?
C71 C76 1.369(3) . ?
N72 C73 1.335(3) . ?
C73 C74 1.361(3) . ?
C73 H73 0.9300 . ?
C74 C75 1.345(3) . ?
C74 H74 0.9300 . ?
C75 C76 1.383(3) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C81 N82 1.335(2) . ?
C81 C86 1.373(3) . ?
N82 C83 1.327(3) . ?
C83 C84 1.366(3) . ?
C83 H83 0.9300 . ?
C84 C85 1.354(3) . ?
C84 H84 0.9300 . ?
C85 C86 1.373(3) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
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 C11 N12 C13 -1.5(4) . . . . ?
C22 C11 N12 C13 178.1(2) . . . . ?
C11 N12 C13 C14 -1.0(5) . . . . ?
N12 C13 C14 C15 2.6(5) . . . . ?
C13 C14 C15 C16 -1.6(5) . . . . ?
N12 C11 C16 C15 2.4(4) . . . . ?
C22 C11 C16 C15 -177.2(2) . . . . ?
C14 C15 C16 C11 -0.7(4) . . . . ?
C26 N21 C22 C23 -0.4(3) . . . . ?
C26 N21 C22 C11 179.30(16) . . . . ?
N12 C11 C22 N21 -173.35(19) . . . . ?
C16 C11 C22 N21 6.2(3) . . . . ?
N12 C11 C22 C23 6.3(3) . . . . ?
C16 C11 C22 C23 -174.1(2) . . . . ?
N21 C22 C23 C24 2.6(3) . . . . ?
C11 C22 C23 C24 -177.09(18) . . . . ?
C22 C23 C24 C25 -3.1(3) . . . . ?
C22 C23 C24 N4 179.17(17) . . . . ?
C23 C24 C25 C26 1.7(3) . . . . ?
N4 C24 C25 C26 179.46(17) . . . . ?
C22 N21 C26 C25 -1.2(3) . . . . ?
C22 N21 C26 C31 178.20(16) . . . . ?
C24 C25 C26 N21 0.5(3) . . . . ?
C24 C25 C26 C31 -178.84(17) . . . . ?
N21 C26 C31 N32 -159.57(16) . . . . ?
C25 C26 C31 N32 19.8(3) . . . . ?
N21 C26 C31 C36 19.4(3) . . . . ?
C25 C26 C31 C36 -161.20(18) . . . . ?
C36 C31 N32 C33 -2.2(3) . . . . ?
C26 C31 N32 C33 176.76(19) . . . . ?
C31 N32 C33 C34 0.6(3) . . . . ?
N32 C33 C34 C35 1.3(4) . . . . ?
C33 C34 C35 C36 -1.5(3) . . . . ?
C34 C35 C36 C31 0.0(3) . . . . ?
N32 C31 C36 C35 1.9(3) . . . . ?
C26 C31 C36 C35 -176.95(18) . . . . ?
C23 C24 N4 C64 -31.0(3) . . . . ?
C25 C24 N4 C64 151.27(19) . . . . ?
C23 C24 N4 C51 140.7(2) . . . . ?
C25 C24 N4 C51 -37.0(3) . . . . ?
C64 N4 C51 C52 -67.6(2) . . . . ?
C24 N4 C51 C52 120.3(2) . . . . ?
C64 N4 C51 C56 112.5(2) . . . . ?
C24 N4 C51 C56 -59.6(2) . . . . ?
C56 C51 C52 C53 0.0(3) . . . . ?
N4 C51 C52 C53 -179.94(17) . . . . ?
C51 C52 C53 C54 0.0(3) . . . . ?
C52 C53 C54 C55 0.0(4) . . . . ?
C53 C54 C55 C56 0.0(4) . . . . ?
C54 C55 C56 C51 0.0(4) . . . . ?
C52 C51 C56 C55 0.0(3) . . . . ?
N4 C51 C56 C55 179.97(19) . . . . ?
C66 N61 C62 C63 -0.8(3) . . . . ?
C66 N61 C62 C71 -178.18(15) . . . . ?
N61 C62 C63 C64 -1.2(3) . . . . ?
C71 C62 C63 C64 176.14(16) . . . . ?
C62 C63 C64 C65 2.4(3) . . . . ?
C62 C63 C64 N4 -178.44(17) . . . . ?
C24 N4 C64 C65 -21.1(3) . . . . ?
C51 N4 C64 C65 167.32(18) . . . . ?
C24 N4 C64 C63 159.79(17) . . . . ?
C51 N4 C64 C63 -11.7(3) . . . . ?
C63 C64 C65 C66 -1.8(3) . . . . ?
N4 C64 C65 C66 179.06(17) . . . . ?
C62 N61 C66 C65 1.4(3) . . . . ?
C62 N61 C66 C81 -179.40(15) . . . . ?
C64 C65 C66 N61 -0.1(3) . . . . ?
C64 C65 C66 C81 -179.22(16) . . . . ?
N61 C62 C71 N72 -175.75(18) . . . . ?
C63 C62 C71 N72 6.8(3) . . . . ?
N61 C62 C71 C76 5.9(3) . . . . ?
C63 C62 C71 C76 -171.6(2) . . . . ?
C76 C71 N72 C73 -0.7(4) . . . . ?
C62 C71 N72 C73 -179.0(2) . . . . ?
C71 N72 C73 C74 0.1(4) . . . . ?
N72 C73 C74 C75 0.6(5) . . . . ?
C73 C74 C75 C76 -0.9(5) . . . . ?
N72 C71 C76 C75 0.4(4) . . . . ?
C62 C71 C76 C75 178.7(2) . . . . ?
C74 C75 C76 C71 0.4(4) . . . . ?
N61 C66 C81 N82 -177.21(16) . . . . ?
C65 C66 C81 N82 2.0(3) . . . . ?
N61 C66 C81 C86 2.7(3) . . . . ?
C65 C66 C81 C86 -178.11(19) . . . . ?
C86 C81 N82 C83 -1.4(3) . . . . ?
C66 C81 N82 C83 178.48(19) . . . . ?
C81 N82 C83 C84 0.9(4) . . . . ?
N82 C83 C84 C85 0.0(4) . . . . ?
C83 C84 C85 C86 -0.4(4) . . . . ?
N82 C81 C86 C85 1.0(3) . . . . ?
C66 C81 C86 C85 -178.9(2) . . . . ?
C84 C85 C86 C81 -0.1(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 28414639
