#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/62/4316256.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_4316256
loop_
_publ_author_name
'Florian Blasberg'
'Jan W. Bats'
'Michael Bolte'
'Hans-Wolfram Lerner'
'Matthias Wagner'
_publ_contact_author
;
      Dr. Michael Bolte
      Institut für Anorganische Chemie
      J. W. Goethe-Universität
      Max-von-Laue-Str. 7
      60438 Frankfurt/Main
      Germany
;
_publ_contact_author_email       bolte@chemie.uni-frankfurt.de
_publ_contact_author_fax         '49 69 798 29239'
_publ_contact_author_phone       '49 69 798 29136'
_publ_section_title
;
 Para-Quinone-Containing Bis(pyrazol-1-yl)methane Ligands: Coordination
 Behavior Toward CoII and a C-H Activation Reaction with CeIV
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7435
_journal_page_last               7445
_journal_paper_doi               10.1021/ic100754k
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C28 H26 N4 O2'
_chemical_formula_sum            'C28 H26 N4 O2'
_chemical_formula_weight         450.53
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.778(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0060(16)
_cell_length_b                   17.5251(14)
_cell_length_c                   8.2778(8)
_cell_measurement_reflns_used    7205
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.3
_cell_volume                     2281.0(4)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_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  0.1145
_diffrn_reflns_av_sigmaI/netI    0.1053
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            18915
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0065(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.850
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0496
_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)+(0.0338P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                2093
_reflns_number_total             4017
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic100754k_si_002_08.cif
_cod_data_source_block           L3ph
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316256
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.12590(13) 0.50549(11) 0.5915(2) 0.0485(5) Uani 1 1 d . . .
O2 O 0.41673(13) 0.48165(11) 1.0670(2) 0.0486(5) Uani 1 1 d . . .
C1 C 0.25157(18) 0.43910(15) 0.7152(3) 0.0363(7) Uani 1 1 d . . .
C2 C 0.19858(18) 0.50385(16) 0.7099(3) 0.0379(7) Uani 1 1 d . . .
C3 C 0.2208(2) 0.56175(16) 0.8236(3) 0.0444(7) Uani 1 1 d . . .
H3 H 0.1853 0.6054 0.8195 0.053 Uiso 1 1 calc R . .
C4 C 0.2937(2) 0.55713(16) 0.9432(3) 0.0440(7) Uani 1 1 d . . .
H4 H 0.3086 0.5978 1.0190 0.053 Uiso 1 1 calc R . .
C5 C 0.34453(19) 0.49347(16) 0.9518(3) 0.0408(7) Uani 1 1 d . . .
C6 C 0.32287(18) 0.43500(15) 0.8376(3) 0.0390(7) Uani 1 1 d . . .
H6 H 0.3582 0.3911 0.8443 0.047 Uiso 1 1 calc R . .
C7 C 0.0690(2) 0.56788(18) 0.5983(4) 0.0551(8) Uani 1 1 d . . .
H7A H 0.0489 0.5665 0.7031 0.083 Uiso 1 1 calc R . .
H7B H 0.0203 0.5637 0.5073 0.083 Uiso 1 1 calc R . .
H7C H 0.0988 0.6161 0.5893 0.083 Uiso 1 1 calc R . .
C8 C 0.4468(2) 0.54498(19) 1.1713(4) 0.0603(9) Uani 1 1 d . . .
H8A H 0.4559 0.5889 1.1036 0.091 Uiso 1 1 calc R . .
H8B H 0.5004 0.5312 1.2434 0.091 Uiso 1 1 calc R . .
H8C H 0.4044 0.5581 1.2384 0.091 Uiso 1 1 calc R . .
C11 C 0.22545(18) 0.36865(15) 0.6054(3) 0.0372(7) Uani 1 1 d . . .
C12 C 0.15862(19) 0.32432(16) 0.6773(3) 0.0441(7) Uani 1 1 d . . .
H12A H 0.1089 0.3569 0.6779 0.066 Uiso 1 1 calc R . .
H12B H 0.1827 0.3087 0.7900 0.066 Uiso 1 1 calc R . .
H12C H 0.1414 0.2790 0.6099 0.066 Uiso 1 1 calc R . .
N11 N 0.30026(15) 0.31967(12) 0.6041(3) 0.0374(5) Uani 1 1 d . . .
N12 N 0.36912(15) 0.35109(12) 0.5557(3) 0.0392(6) Uani 1 1 d . . .
C13 C 0.42639(18) 0.29446(16) 0.5691(3) 0.0385(7) Uani 1 1 d . . .
C14 C 0.39284(19) 0.22713(16) 0.6239(3) 0.0436(7) Uani 1 1 d . . .
H14 H 0.4204 0.1791 0.6423 0.052 Uiso 1 1 calc R . .
C15 C 0.3128(2) 0.24492(15) 0.6450(3) 0.0422(7) Uani 1 1 d . . .
H15 H 0.2733 0.2115 0.6814 0.051 Uiso 1 1 calc R . .
C31 C 0.51198(18) 0.30904(16) 0.5337(3) 0.0377(7) Uani 1 1 d . . .
C32 C 0.52867(19) 0.37384(17) 0.4483(3) 0.0442(7) Uani 1 1 d . . .
H32 H 0.4837 0.4080 0.4070 0.053 Uiso 1 1 calc R . .
C33 C 0.6101(2) 0.3893(2) 0.4227(4) 0.0535(8) Uani 1 1 d . . .
H33 H 0.6206 0.4341 0.3650 0.064 Uiso 1 1 calc R . .
C34 C 0.6763(2) 0.3398(2) 0.4805(4) 0.0585(9) Uani 1 1 d . . .
H34 H 0.7321 0.3504 0.4630 0.070 Uiso 1 1 calc R . .
C35 C 0.6602(2) 0.2745(2) 0.5645(4) 0.0576(9) Uani 1 1 d . . .
H35 H 0.7052 0.2402 0.6048 0.069 Uiso 1 1 calc R . .
C36 C 0.5783(2) 0.25913(18) 0.5897(4) 0.0496(8) Uani 1 1 d . . .
H36 H 0.5678 0.2139 0.6460 0.059 Uiso 1 1 calc R . .
N21 N 0.19153(14) 0.38912(12) 0.4338(3) 0.0357(5) Uani 1 1 d . . .
N22 N 0.11979(15) 0.35499(12) 0.3527(3) 0.0384(6) Uani 1 1 d . . .
C23 C 0.10831(19) 0.38265(15) 0.1997(3) 0.0389(7) Uani 1 1 d . . .
C24 C 0.2260(2) 0.43735(16) 0.3342(4) 0.0472(8) Uani 1 1 d . . .
H24 H 0.2762 0.4671 0.3637 0.057 Uiso 1 1 calc R . .
C25 C 0.1734(2) 0.43410(16) 0.1827(4) 0.0479(8) Uani 1 1 d . . .
H25 H 0.1798 0.4611 0.0863 0.057 Uiso 1 1 calc R . .
C41 C 0.03135(19) 0.36107(17) 0.0812(3) 0.0437(7) Uani 1 1 d . . .
C42 C -0.0198(2) 0.30085(17) 0.1146(4) 0.0473(8) Uani 1 1 d . . .
H42 H -0.0023 0.2701 0.2094 0.057 Uiso 1 1 calc R . .
C43 C -0.0961(2) 0.2857(2) 0.0095(4) 0.0579(9) Uani 1 1 d . . .
H43 H -0.1306 0.2446 0.0326 0.069 Uiso 1 1 calc R . .
C44 C -0.1226(2) 0.3305(2) -0.1298(4) 0.0686(11) Uani 1 1 d . . .
H44 H -0.1756 0.3209 -0.2001 0.082 Uiso 1 1 calc R . .
C45 C -0.0707(3) 0.3890(2) -0.1647(4) 0.0676(10) Uani 1 1 d . . .
H45 H -0.0877 0.4191 -0.2607 0.081 Uiso 1 1 calc R . .
C46 C 0.0051(2) 0.40408(19) -0.0616(4) 0.0556(9) Uani 1 1 d . . .
H46 H 0.0402 0.4442 -0.0876 0.067 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
C2 O1 C7 116.6(2) . . ?
C5 O2 C8 116.5(2) . . ?
C6 C1 C2 118.3(3) . . ?
C6 C1 C11 119.1(2) . . ?
C2 C1 C11 122.0(3) . . ?
O1 C2 C3 123.0(3) . . ?
O1 C2 C1 117.5(2) . . ?
C3 C2 C1 119.4(3) . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
O2 C5 C4 124.9(3) . . ?
O2 C5 C6 115.6(3) . . ?
C4 C5 C6 119.5(3) . . ?
C1 C6 C5 121.8(3) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N21 C11 N11 106.77(19) . . ?
N21 C11 C12 110.0(2) . . ?
N11 C11 C12 109.6(2) . . ?
N21 C11 C1 112.6(2) . . ?
N11 C11 C1 109.8(2) . . ?
C12 C11 C1 108.0(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N12 N11 C15 112.0(2) . . ?
N12 N11 C11 118.1(2) . . ?
C15 N11 C11 129.9(2) . . ?
C13 N12 N11 104.8(2) . . ?
N12 C13 C14 110.6(2) . . ?
N12 C13 C31 120.1(2) . . ?
C14 C13 C31 129.3(3) . . ?
C15 C14 C13 105.9(3) . . ?
C15 C14 H14 127.0 . . ?
C13 C14 H14 127.0 . . ?
N11 C15 C14 106.7(2) . . ?
N11 C15 H15 126.7 . . ?
C14 C15 H15 126.7 . . ?
C36 C31 C32 118.5(3) . . ?
C36 C31 C13 120.4(3) . . ?
C32 C31 C13 121.1(3) . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.2(3) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.7(3) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
N22 N21 C24 112.0(2) . . ?
N22 N21 C11 119.82(19) . . ?
C24 N21 C11 128.1(2) . . ?
C23 N22 N21 105.2(2) . . ?
N22 C23 C25 110.7(3) . . ?
N22 C23 C41 119.2(2) . . ?
C25 C23 C41 129.9(3) . . ?
N21 C24 C25 106.1(3) . . ?
N21 C24 H24 127.0 . . ?
C25 C24 H24 127.0 . . ?
C24 C25 C23 106.0(2) . . ?
C24 C25 H25 127.0 . . ?
C23 C25 H25 127.0 . . ?
C42 C41 C46 118.7(3) . . ?
C42 C41 C23 120.7(3) . . ?
C46 C41 C23 120.4(3) . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 120.5(3) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C45 C44 C43 119.2(3) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C46 C45 C44 120.6(3) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C41 120.9(3) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
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 C2 1.374(3) . ?
O1 C7 1.431(3) . ?
O2 C5 1.369(3) . ?
O2 C8 1.433(3) . ?
C1 C6 1.379(4) . ?
C1 C2 1.412(4) . ?
C1 C11 1.544(4) . ?
C2 C3 1.384(4) . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(4) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 N21 1.468(3) . ?
C11 N11 1.475(3) . ?
C11 C12 1.529(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N11 N12 1.358(3) . ?
N11 C15 1.359(3) . ?
N12 C13 1.341(3) . ?
C13 C14 1.406(4) . ?
C13 C31 1.476(4) . ?
C14 C15 1.361(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C31 C36 1.387(4) . ?
C31 C32 1.390(4) . ?
C32 C33 1.386(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N21 N22 1.356(3) . ?
N21 C24 1.367(3) . ?
N22 C23 1.336(3) . ?
C23 C25 1.405(4) . ?
C23 C41 1.473(4) . ?
C24 C25 1.374(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C41 C42 1.394(4) . ?
C41 C46 1.399(4) . ?
C42 C43 1.386(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.394(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.371(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
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
C7 O1 C2 C3 -5.0(4) . . . . ?
C7 O1 C2 C1 174.1(2) . . . . ?
C6 C1 C2 O1 -177.3(2) . . . . ?
C11 C1 C2 O1 -6.3(4) . . . . ?
C6 C1 C2 C3 1.9(4) . . . . ?
C11 C1 C2 C3 172.8(2) . . . . ?
O1 C2 C3 C4 178.6(2) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C8 O2 C5 C4 -8.7(4) . . . . ?
C8 O2 C5 C6 171.7(2) . . . . ?
C3 C4 C5 O2 -178.2(2) . . . . ?
C3 C4 C5 C6 1.4(4) . . . . ?
C2 C1 C6 C5 -1.7(4) . . . . ?
C11 C1 C6 C5 -173.0(2) . . . . ?
O2 C5 C6 C1 179.7(2) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C6 C1 C11 N21 -142.8(2) . . . . ?
C2 C1 C11 N21 46.3(3) . . . . ?
C6 C1 C11 N11 -24.0(3) . . . . ?
C2 C1 C11 N11 165.1(2) . . . . ?
C6 C1 C11 C12 95.5(3) . . . . ?
C2 C1 C11 C12 -75.4(3) . . . . ?
N21 C11 N11 N12 65.8(3) . . . . ?
C12 C11 N11 N12 -175.2(2) . . . . ?
C1 C11 N11 N12 -56.6(3) . . . . ?
N21 C11 N11 C15 -114.4(3) . . . . ?
C12 C11 N11 C15 4.7(4) . . . . ?
C1 C11 N11 C15 123.2(3) . . . . ?
C15 N11 N12 C13 -0.8(3) . . . . ?
C11 N11 N12 C13 179.1(2) . . . . ?
N11 N12 C13 C14 0.8(3) . . . . ?
N11 N12 C13 C31 -177.1(2) . . . . ?
N12 C13 C14 C15 -0.5(3) . . . . ?
C31 C13 C14 C15 177.1(3) . . . . ?
N12 N11 C15 C14 0.5(3) . . . . ?
C11 N11 C15 C14 -179.4(3) . . . . ?
C13 C14 C15 N11 0.0(3) . . . . ?
N12 C13 C31 C36 161.8(3) . . . . ?
C14 C13 C31 C36 -15.6(4) . . . . ?
N12 C13 C31 C32 -16.2(4) . . . . ?
C14 C13 C31 C32 166.4(3) . . . . ?
C36 C31 C32 C33 -1.4(4) . . . . ?
C13 C31 C32 C33 176.7(3) . . . . ?
C31 C32 C33 C34 0.6(4) . . . . ?
C32 C33 C34 C35 0.1(5) . . . . ?
C33 C34 C35 C36 0.1(5) . . . . ?
C32 C31 C36 C35 1.5(4) . . . . ?
C13 C31 C36 C35 -176.6(3) . . . . ?
C34 C35 C36 C31 -0.9(5) . . . . ?
N11 C11 N21 N22 104.6(2) . . . . ?
C12 C11 N21 N22 -14.2(3) . . . . ?
C1 C11 N21 N22 -134.8(2) . . . . ?
N11 C11 N21 C24 -71.2(3) . . . . ?
C12 C11 N21 C24 170.0(2) . . . . ?
C1 C11 N21 C24 49.4(3) . . . . ?
C24 N21 N22 C23 -0.6(3) . . . . ?
C11 N21 N22 C23 -177.0(2) . . . . ?
N21 N22 C23 C25 0.5(3) . . . . ?
N21 N22 C23 C41 -175.6(2) . . . . ?
N22 N21 C24 C25 0.4(3) . . . . ?
C11 N21 C24 C25 176.4(2) . . . . ?
N21 C24 C25 C23 0.0(3) . . . . ?
N22 C23 C25 C24 -0.3(3) . . . . ?
C41 C23 C25 C24 175.2(3) . . . . ?
N22 C23 C41 C42 -13.6(4) . . . . ?
C25 C23 C41 C42 171.2(3) . . . . ?
N22 C23 C41 C46 162.0(2) . . . . ?
C25 C23 C41 C46 -13.3(4) . . . . ?
C46 C41 C42 C43 -1.7(4) . . . . ?
C23 C41 C42 C43 173.9(3) . . . . ?
C41 C42 C43 C44 -0.2(4) . . . . ?
C42 C43 C44 C45 1.7(5) . . . . ?
C43 C44 C45 C46 -1.4(5) . . . . ?
C44 C45 C46 C41 -0.4(5) . . . . ?
C42 C41 C46 C45 2.0(4) . . . . ?
C23 C41 C46 C45 -173.6(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30661008
