#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/62/4316254.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_4316254
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         'C26 H20 N4 O2'
_chemical_formula_sum            'C26 H20 N4 O2'
_chemical_formula_weight         420.46
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.306(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5748(10)
_cell_length_b                   8.6772(4)
_cell_length_c                   18.9711(15)
_cell_measurement_reflns_used    12323
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      3.5
_cell_volume                     2198.6(3)
_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_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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  0.0898
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20929
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0184(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0418
_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)+(0.0498P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                2765
_reflns_number_total             4024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100754k_si_002_06.cif
_cod_data_source_block           L4ph
_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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4316254
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
O1 O 0.27551(9) 0.65013(17) 0.32866(7) 0.0438(4) Uani 1 1 d . . .
O2 O 0.61069(10) 0.7341(2) 0.51524(7) 0.0533(4) Uani 1 1 d . . .
C1 C 0.44603(12) 0.5787(2) 0.36514(9) 0.0301(4) Uani 1 1 d . . .
C2 C 0.35246(13) 0.6638(2) 0.37239(10) 0.0355(4) Uani 1 1 d . . .
C3 C 0.35568(15) 0.7647(3) 0.43530(11) 0.0463(5) Uani 1 1 d . . .
H3 H 0.2964 0.8166 0.4418 0.056 Uiso 1 1 calc R . .
C4 C 0.43873(15) 0.7852(3) 0.48311(11) 0.0454(5) Uani 1 1 d . . .
H4 H 0.4378 0.8502 0.5232 0.054 Uiso 1 1 calc R . .
C5 C 0.53157(14) 0.7085(2) 0.47455(9) 0.0390(5) Uani 1 1 d . . .
C6 C 0.52828(13) 0.6005(2) 0.41448(9) 0.0339(4) Uani 1 1 d . . .
H6 H 0.5870 0.5439 0.4106 0.041 Uiso 1 1 calc R . .
N11 N 0.54468(10) 0.41107(18) 0.30058(8) 0.0321(4) Uani 1 1 d . . .
C11 C 0.44229(12) 0.4656(2) 0.30288(9) 0.0307(4) Uani 1 1 d . . .
N12 N 0.57901(10) 0.28051(18) 0.33636(8) 0.0319(3) Uani 1 1 d . . .
C12 C 0.37488(13) 0.3286(2) 0.31128(10) 0.0356(4) Uani 1 1 d . . .
H12A H 0.4001 0.2758 0.3566 0.053 Uiso 1 1 calc R . .
H12B H 0.3746 0.2569 0.2713 0.053 Uiso 1 1 calc R . .
H12C H 0.3066 0.3651 0.3113 0.053 Uiso 1 1 calc R . .
C13 C 0.67650(13) 0.2765(2) 0.33285(9) 0.0332(4) Uani 1 1 d . . .
C14 C 0.70429(14) 0.4045(3) 0.29584(11) 0.0445(5) Uani 1 1 d . . .
H14 H 0.7690 0.4278 0.2863 0.053 Uiso 1 1 calc R . .
C15 C 0.61899(14) 0.4886(3) 0.27646(11) 0.0419(5) Uani 1 1 d . . .
H15 H 0.6127 0.5833 0.2510 0.050 Uiso 1 1 calc R . .
N21 N 0.40607(10) 0.54584(17) 0.23566(7) 0.0305(3) Uani 1 1 d . . .
N22 N 0.43468(10) 0.69414(17) 0.22743(8) 0.0317(3) Uani 1 1 d . . .
C23 C 0.38871(12) 0.7329(2) 0.16174(9) 0.0289(4) Uani 1 1 d . . .
C24 C 0.33072(13) 0.6097(2) 0.12862(10) 0.0363(4) Uani 1 1 d . . .
H24 H 0.2909 0.6081 0.0820 0.044 Uiso 1 1 calc R . .
C25 C 0.34375(13) 0.4934(2) 0.17748(9) 0.0346(4) Uani 1 1 d . . .
H25 H 0.3143 0.3938 0.1716 0.042 Uiso 1 1 calc R . .
C31 C 0.73851(13) 0.1463(2) 0.36478(9) 0.0339(4) Uani 1 1 d . . .
C32 C 0.69503(14) 0.0056(2) 0.37637(11) 0.0432(5) Uani 1 1 d . . .
H32 H 0.6247 -0.0073 0.3631 0.052 Uiso 1 1 calc R . .
C33 C 0.75347(16) -0.1153(3) 0.40702(12) 0.0520(6) Uani 1 1 d . . .
H33 H 0.7230 -0.2110 0.4146 0.062 Uiso 1 1 calc R . .
C34 C 0.85578(15) -0.0985(3) 0.42675(12) 0.0520(6) Uani 1 1 d . . .
H34 H 0.8955 -0.1817 0.4485 0.062 Uiso 1 1 calc R . .
C35 C 0.89999(15) 0.0394(3) 0.41483(11) 0.0463(5) Uani 1 1 d . . .
H35 H 0.9705 0.0508 0.4277 0.056 Uiso 1 1 calc R . .
C36 C 0.84198(13) 0.1616(2) 0.38404(10) 0.0383(4) Uani 1 1 d . . .
H36 H 0.8730 0.2566 0.3760 0.046 Uiso 1 1 calc R . .
C41 C 0.40210(12) 0.8868(2) 0.13190(9) 0.0303(4) Uani 1 1 d . . .
C42 C 0.35038(14) 0.9253(2) 0.06446(10) 0.0383(4) Uani 1 1 d . . .
H42 H 0.3066 0.8522 0.0379 0.046 Uiso 1 1 calc R . .
C43 C 0.36199(15) 1.0697(3) 0.03530(11) 0.0458(5) Uani 1 1 d . . .
H43 H 0.3270 1.0947 -0.0113 0.055 Uiso 1 1 calc R . .
C44 C 0.42450(15) 1.1767(2) 0.07415(12) 0.0456(5) Uani 1 1 d . . .
H44 H 0.4318 1.2760 0.0546 0.055 Uiso 1 1 calc R . .
C45 C 0.47652(15) 1.1399(3) 0.14133(12) 0.0460(5) Uani 1 1 d . . .
H45 H 0.5201 1.2135 0.1678 0.055 Uiso 1 1 calc R . .
C46 C 0.46531(14) 0.9958(2) 0.17025(10) 0.0392(5) Uani 1 1 d . . .
H46 H 0.5011 0.9711 0.2166 0.047 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
C6 C1 C2 118.84(17) . . ?
C6 C1 C11 122.69(16) . . ?
C2 C1 C11 118.44(15) . . ?
O1 C2 C3 120.46(17) . . ?
O1 C2 C1 121.85(17) . . ?
C3 C2 C1 117.69(16) . . ?
C4 C3 C2 122.11(18) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 120.54(19) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
O2 C5 C4 121.63(19) . . ?
O2 C5 C6 120.35(18) . . ?
C4 C5 C6 118.01(17) . . ?
C1 C6 C5 122.62(17) . . ?
C1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C15 N11 N12 111.84(14) . . ?
C15 N11 C11 127.68(15) . . ?
N12 N11 C11 119.52(13) . . ?
N21 C11 N11 107.40(13) . . ?
N21 C11 C12 110.40(14) . . ?
N11 C11 C12 109.81(15) . . ?
N21 C11 C1 109.16(14) . . ?
N11 C11 C1 109.09(13) . . ?
C12 C11 C1 110.90(14) . . ?
C13 N12 N11 104.51(14) . . ?
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 C13 C14 111.22(16) . . ?
N12 C13 C31 119.82(16) . . ?
C14 C13 C31 128.96(16) . . ?
C15 C14 C13 105.53(16) . . ?
C15 C14 H14 127.2 . . ?
C13 C14 H14 127.2 . . ?
N11 C15 C14 106.88(17) . . ?
N11 C15 H15 126.6 . . ?
C14 C15 H15 126.6 . . ?
C25 N21 N22 112.12(14) . . ?
C25 N21 C11 128.32(15) . . ?
N22 N21 C11 119.55(14) . . ?
C23 N22 N21 104.51(14) . . ?
N22 C23 C24 110.88(16) . . ?
N22 C23 C41 121.22(15) . . ?
C24 C23 C41 127.90(15) . . ?
C25 C24 C23 105.39(16) . . ?
C25 C24 H24 127.3 . . ?
C23 C24 H24 127.3 . . ?
N21 C25 C24 107.10(16) . . ?
N21 C25 H25 126.5 . . ?
C24 C25 H25 126.5 . . ?
C32 C31 C36 118.62(18) . . ?
C32 C31 C13 120.73(16) . . ?
C36 C31 C13 120.66(18) . . ?
C33 C32 C31 120.40(18) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.6(2) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 119.66(19) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.22(19) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.5(2) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C42 C41 C46 118.86(17) . . ?
C42 C41 C23 119.71(16) . . ?
C46 C41 C23 121.43(16) . . ?
C41 C42 C43 120.64(18) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 119.79(19) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 120.2(2) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 120.02(19) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 120.50(18) . . ?
C45 C46 H46 119.8 . . ?
C41 C46 H46 119.8 . . ?
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 1.218(2) . ?
O2 C5 1.226(2) . ?
C1 C6 1.336(2) . ?
C1 C2 1.497(2) . ?
C1 C11 1.529(3) . ?
C2 C3 1.474(3) . ?
C3 C4 1.326(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.459(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.470(3) . ?
C6 H6 0.9500 . ?
N11 C15 1.358(2) . ?
N11 N12 1.360(2) . ?
N11 C11 1.476(2) . ?
C11 N21 1.459(2) . ?
C11 C12 1.526(3) . ?
N12 C13 1.337(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.401(3) . ?
C13 C31 1.473(3) . ?
C14 C15 1.362(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N21 C25 1.344(2) . ?
N21 N22 1.361(2) . ?
N22 C23 1.333(2) . ?
C23 C24 1.407(3) . ?
C23 C41 1.474(2) . ?
C24 C25 1.361(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C31 C32 1.390(3) . ?
C31 C36 1.393(3) . ?
C32 C33 1.379(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.386(3) . ?
C41 C46 1.391(3) . ?
C42 C43 1.390(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(3) . ?
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
C6 C1 C2 O1 179.10(18) . . . . ?
C11 C1 C2 O1 -3.1(3) . . . . ?
C6 C1 C2 C3 -1.7(3) . . . . ?
C11 C1 C2 C3 176.12(16) . . . . ?
O1 C2 C3 C4 -178.4(2) . . . . ?
C1 C2 C3 C4 2.4(3) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C3 C4 C5 O2 174.8(2) . . . . ?
C3 C4 C5 C6 -4.2(3) . . . . ?
C2 C1 C6 C5 -1.9(3) . . . . ?
C11 C1 C6 C5 -179.62(16) . . . . ?
O2 C5 C6 C1 -174.12(18) . . . . ?
C4 C5 C6 C1 4.9(3) . . . . ?
C15 N11 C11 N21 42.2(2) . . . . ?
N12 N11 C11 N21 -149.94(15) . . . . ?
C15 N11 C11 C12 162.31(18) . . . . ?
N12 N11 C11 C12 -29.9(2) . . . . ?
C15 N11 C11 C1 -76.0(2) . . . . ?
N12 N11 C11 C1 91.87(18) . . . . ?
C6 C1 C11 N21 -126.80(17) . . . . ?
C2 C1 C11 N21 55.50(19) . . . . ?
C6 C1 C11 N11 -9.7(2) . . . . ?
C2 C1 C11 N11 172.58(15) . . . . ?
C6 C1 C11 C12 111.35(18) . . . . ?
C2 C1 C11 C12 -66.4(2) . . . . ?
C15 N11 N12 C13 -1.2(2) . . . . ?
C11 N11 N12 C13 -170.81(15) . . . . ?
N11 N12 C13 C14 0.7(2) . . . . ?
N11 N12 C13 C31 -178.29(15) . . . . ?
N12 C13 C14 C15 0.0(2) . . . . ?
C31 C13 C14 C15 178.88(19) . . . . ?
N12 N11 C15 C14 1.2(2) . . . . ?
C11 N11 C15 C14 169.81(17) . . . . ?
C13 C14 C15 N11 -0.7(2) . . . . ?
N11 C11 N21 C25 100.72(19) . . . . ?
C12 C11 N21 C25 -19.0(2) . . . . ?
C1 C11 N21 C25 -141.13(17) . . . . ?
N11 C11 N21 N22 -80.47(18) . . . . ?
C12 C11 N21 N22 159.82(14) . . . . ?
C1 C11 N21 N22 37.67(19) . . . . ?
C25 N21 N22 C23 -0.43(18) . . . . ?
C11 N21 N22 C23 -179.41(14) . . . . ?
N21 N22 C23 C24 0.30(18) . . . . ?
N21 N22 C23 C41 -179.13(14) . . . . ?
N22 C23 C24 C25 -0.1(2) . . . . ?
C41 C23 C24 C25 179.30(16) . . . . ?
N22 N21 C25 C24 0.4(2) . . . . ?
C11 N21 C25 C24 179.27(16) . . . . ?
C23 C24 C25 N21 -0.2(2) . . . . ?
N12 C13 C31 C32 22.1(3) . . . . ?
C14 C13 C31 C32 -156.7(2) . . . . ?
N12 C13 C31 C36 -157.85(17) . . . . ?
C14 C13 C31 C36 23.4(3) . . . . ?
C36 C31 C32 C33 0.7(3) . . . . ?
C13 C31 C32 C33 -179.29(18) . . . . ?
C31 C32 C33 C34 0.1(3) . . . . ?
C32 C33 C34 C35 -0.9(3) . . . . ?
C33 C34 C35 C36 0.9(3) . . . . ?
C34 C35 C36 C31 -0.1(3) . . . . ?
C32 C31 C36 C35 -0.7(3) . . . . ?
C13 C31 C36 C35 179.28(17) . . . . ?
N22 C23 C41 C42 -177.68(16) . . . . ?
C24 C23 C41 C42 3.0(3) . . . . ?
N22 C23 C41 C46 1.9(2) . . . . ?
C24 C23 C41 C46 -177.47(18) . . . . ?
C46 C41 C42 C43 0.5(3) . . . . ?
C23 C41 C42 C43 -179.95(17) . . . . ?
C41 C42 C43 C44 -0.9(3) . . . . ?
C42 C43 C44 C45 0.9(3) . . . . ?
C43 C44 C45 C46 -0.6(3) . . . . ?
C44 C45 C46 C41 0.3(3) . . . . ?
C42 C41 C46 C45 -0.2(3) . . . . ?
C23 C41 C46 C45 -179.75(17) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30661007
