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#$Date: 2025-08-20 22:19:29 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/22/4302242.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_4302242
loop_
_publ_author_name
'Pingwu Du'
'Jacob Schneider'
'Genggeng Luo'
'William W. Brennessel'
'Richard Eisenberg'
_publ_section_title
;
Visible Light-Driven Hydrogen Production from Aqueous Protons Catalyzed by
Molecular Cobaloxime Catalysts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4952
_journal_page_last               4962
_journal_paper_doi               10.1021/ic900389z
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C15 H24 Cl Co N6 O4'
_chemical_formula_sum            'C15 H24 Cl Co N6 O4'
_chemical_formula_weight         446.78
_chemical_name_common            eispd22
_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                 93.106(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8917(7)
_cell_length_b                   22.356(2)
_cell_length_c                   13.2260(13)
_cell_measurement_reflns_used    4048
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      37.87
_cell_measurement_theta_min      2.39
_cell_volume                     2330.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, ω scans per φ'
_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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            55656
_diffrn_reflns_theta_full        37.78
_diffrn_reflns_theta_max         37.78
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.9018
_exptl_absorpt_correction_T_min  0.7661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         12392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0501P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                9004
_reflns_number_total             12392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900389z_si_001_2.cif
_cod_data_source_block           eispd22
_cod_database_code               4302242
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
Co1 Co 0.563602(17) 0.168747(6) -0.037981(11) 0.01527(4) Uani 1 1 d . . .
Cl1 Cl 0.42647(3) 0.204243(12) -0.17775(2) 0.02137(5) Uani 1 1 d . . .
O1 O 0.67102(11) 0.06850(4) -0.15157(6) 0.02445(16) Uani 1 1 d . . .
H1O H 0.5766 0.0582 -0.1308 0.029 Uiso 0.50 1 calc PR A 1
O2 O 0.72597(11) 0.28197(3) -0.01122(7) 0.02528(17) Uani 1 1 d . . .
H2O H 0.6376 0.2846 0.0211 0.030 Uiso 0.50 1 calc PR B 5
O3 O 0.39189(10) 0.05896(3) -0.07443(6) 0.02248(15) Uani 1 1 d . . .
H3O H 0.4821 0.0556 -0.1049 0.027 Uiso 0.50 1 calc PR C 5
O4 O 0.45620(10) 0.26963(3) 0.07346(7) 0.02326(16) Uani 1 1 d . . .
H4O H 0.5480 0.2805 0.0498 0.028 Uiso 0.50 1 calc PR D 1
N1 N 0.70714(11) 0.12466(4) -0.12080(7) 0.01859(16) Uani 1 1 d . . .
N2 N 0.73455(11) 0.22734(4) -0.05254(7) 0.01924(16) Uani 1 1 d . . .
N3 N 0.38985(11) 0.11168(4) -0.02771(7) 0.01758(15) Uani 1 1 d . . .
N4 N 0.41976(11) 0.21348(4) 0.04326(7) 0.01802(15) Uani 1 1 d . . .
N5 N 0.67659(11) 0.13656(4) 0.08469(7) 0.01637(15) Uani 1 1 d . . .
N6 N 0.83938(14) 0.06702(4) 0.36577(8) 0.02537(19) Uani 1 1 d . . .
C1 C 0.83993(13) 0.15223(5) -0.15046(8) 0.02100(19) Uani 1 1 d . . .
C2 C 0.85548(13) 0.21336(5) -0.11061(9) 0.02078(19) Uani 1 1 d . . .
C3 C 0.96216(16) 0.12622(6) -0.22054(10) 0.0307(3) Uani 1 1 d . . .
H3A H 0.9342 0.0841 -0.2331 0.046 Uiso 1 1 calc R . .
H3B H 1.0777 0.1293 -0.1898 0.046 Uiso 1 1 calc R . .
H3C H 0.9549 0.1482 -0.2847 0.046 Uiso 1 1 calc R . .
C4 C 0.99132(15) 0.25554(6) -0.13854(10) 0.0291(2) Uani 1 1 d . . .
H4A H 0.9778 0.2936 -0.1032 0.044 Uiso 1 1 calc R . .
H4B H 0.9830 0.2624 -0.2118 0.044 Uiso 1 1 calc R . .
H4C H 1.1026 0.2384 -0.1189 0.044 Uiso 1 1 calc R . .
C5 C 0.26539(13) 0.12644(5) 0.02795(8) 0.01926(18) Uani 1 1 d . . .
C6 C 0.28350(13) 0.18685(5) 0.07010(8) 0.01925(18) Uani 1 1 d . . .
C7 C 0.12103(15) 0.08538(6) 0.04446(10) 0.0273(2) Uani 1 1 d . . .
H7A H 0.0635 0.0753 -0.0209 0.041 Uiso 1 1 calc R . .
H7B H 0.0407 0.1050 0.0877 0.041 Uiso 1 1 calc R . .
H7C H 0.1638 0.0487 0.0775 0.041 Uiso 1 1 calc R . .
C8 C 0.15786(15) 0.21557(6) 0.13492(10) 0.0270(2) Uani 1 1 d . . .
H8A H 0.2028 0.2539 0.1602 0.040 Uiso 1 1 calc R . .
H8B H 0.1368 0.1893 0.1923 0.040 Uiso 1 1 calc R . .
H8C H 0.0514 0.2223 0.0949 0.040 Uiso 1 1 calc R . .
C9 C 0.68673(13) 0.07689(4) 0.10094(8) 0.01723(17) Uani 1 1 d . . .
H9A H 0.6519 0.0508 0.0471 0.021 Uiso 1 1 calc R . .
C10 C 0.74459(13) 0.05214(4) 0.19104(8) 0.01856(17) Uani 1 1 d . . .
H10A H 0.7515 0.0099 0.1978 0.022 Uiso 1 1 calc R . .
C11 C 0.79396(13) 0.08926(5) 0.27396(8) 0.01882(18) Uani 1 1 d . . .
C12 C 0.79157(13) 0.15140(5) 0.25406(8) 0.01926(18) Uani 1 1 d . . .
H12A H 0.8314 0.1787 0.3050 0.023 Uiso 1 1 calc R . .
C13 C 0.73217(13) 0.17217(4) 0.16183(8) 0.01839(17) Uani 1 1 d . . .
H13A H 0.7298 0.2142 0.1513 0.022 Uiso 1 1 calc R . .
C14 C 0.8427(2) 0.00307(6) 0.38330(10) 0.0382(3) Uani 1 1 d . . .
H14A H 0.7391 -0.0150 0.3526 0.057 Uiso 1 1 calc R . .
H14B H 0.8493 -0.0048 0.4563 0.057 Uiso 1 1 calc R . .
H14C H 0.9419 -0.0143 0.3529 0.057 Uiso 1 1 calc R . .
C15 C 0.89557(19) 0.10663(6) 0.44831(10) 0.0342(3) Uani 1 1 d . . .
H15A H 0.8180 0.1408 0.4508 0.051 Uiso 1 1 calc R . .
H15B H 1.0103 0.1211 0.4371 0.051 Uiso 1 1 calc R . .
H15C H 0.8963 0.0847 0.5125 0.051 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
N3 Co1 N4 81.68(4) . . ?
N3 Co1 N1 98.61(4) . . ?
N4 Co1 N1 179.24(4) . . ?
N3 Co1 N2 177.96(4) . . ?
N4 Co1 N2 98.31(4) . . ?
N1 Co1 N2 81.36(4) . . ?
N3 Co1 N5 89.54(4) . . ?
N4 Co1 N5 89.07(4) . . ?
N1 Co1 N5 91.63(4) . . ?
N2 Co1 N5 92.50(4) . . ?
N3 Co1 Cl1 88.76(3) . . ?
N4 Co1 Cl1 90.20(3) . . ?
N1 Co1 Cl1 89.11(3) . . ?
N2 Co1 Cl1 89.20(3) . . ?
N5 Co1 Cl1 178.23(3) . . ?
N1 O1 H1O 109.5 . . ?
N2 O2 H2O 109.5 . . ?
N3 O3 H3O 109.5 . . ?
N4 O4 H4O 109.5 . . ?
C1 N1 O1 120.95(9) . . ?
C1 N1 Co1 116.52(7) . . ?
O1 N1 Co1 122.47(7) . . ?
C2 N2 O2 121.09(9) . . ?
C2 N2 Co1 116.38(8) . . ?
O2 N2 Co1 122.37(7) . . ?
C5 N3 O3 121.02(9) . . ?
C5 N3 Co1 116.35(7) . . ?
O3 N3 Co1 122.63(7) . . ?
C6 N4 O4 121.02(9) . . ?
C6 N4 Co1 116.45(7) . . ?
O4 N4 Co1 122.52(6) . . ?
C13 N5 C9 116.61(9) . . ?
C13 N5 Co1 121.87(7) . . ?
C9 N5 Co1 121.16(7) . . ?
C11 N6 C14 120.79(10) . . ?
C11 N6 C15 120.55(10) . . ?
C14 N6 C15 118.57(10) . . ?
N1 C1 C2 112.82(9) . . ?
N1 C1 C3 124.33(11) . . ?
C2 C1 C3 122.81(10) . . ?
N2 C2 C1 112.81(9) . . ?
N2 C2 C4 123.89(11) . . ?
C1 C2 C4 123.23(10) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N3 C5 C6 112.82(9) . . ?
N3 C5 C7 122.26(10) . . ?
C6 C5 C7 124.92(10) . . ?
N4 C6 C5 112.62(9) . . ?
N4 C6 C8 123.19(10) . . ?
C5 C6 C8 124.17(10) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 C10 123.41(9) . . ?
N5 C9 H9A 118.3 . . ?
C10 C9 H9A 118.3 . . ?
C9 C10 C11 120.19(9) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
N6 C11 C10 122.22(10) . . ?
N6 C11 C12 122.17(10) . . ?
C10 C11 C12 115.61(10) . . ?
C13 C12 C11 120.09(10) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
N5 C13 C12 123.87(9) . . ?
N5 C13 H13A 118.1 . . ?
C12 C13 H13A 118.1 . . ?
N6 C14 H14A 109.5 . . ?
N6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 H15A 109.5 . . ?
N6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
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
Co1 N3 1.8831(9) . ?
Co1 N4 1.8908(9) . ?
Co1 N1 1.8945(9) . ?
Co1 N2 1.8976(9) . ?
Co1 N5 1.9464(9) . ?
Co1 Cl1 2.2364(3) . ?
O1 N1 1.3455(12) . ?
O1 H1O 0.8400 . ?
O2 N2 1.3411(12) . ?
O2 H2O 0.8400 . ?
O3 N3 1.3314(11) . ?
O3 H3O 0.8400 . ?
O4 N4 1.3438(11) . ?
O4 H4O 0.8400 . ?
N1 C1 1.2947(14) . ?
N2 C2 1.2953(14) . ?
N3 C5 1.3015(14) . ?
N4 C6 1.2954(13) . ?
N5 C13 1.3485(13) . ?
N5 C9 1.3529(13) . ?
N6 C11 1.3429(15) . ?
N6 C14 1.4484(17) . ?
N6 C15 1.4561(16) . ?
C1 C2 1.4675(16) . ?
C1 C3 1.4916(15) . ?
C2 C4 1.4893(15) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.4651(15) . ?
C5 C7 1.4884(15) . ?
C6 C8 1.4908(15) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.3695(15) . ?
C9 H9A 0.9500 . ?
C10 C11 1.4131(15) . ?
C10 H10A 0.9500 . ?
C11 C12 1.4136(15) . ?
C12 C13 1.3644(16) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O O3 0.84 1.67 2.4864(12) 162.3 .
O2 H2O O4 0.84 1.66 2.4741(11) 163.4 .
O3 H3O O1 0.84 1.67 2.4864(12) 163.5 .
O4 H4O O2 0.84 1.66 2.4741(11) 163.3 .
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
N3 Co1 N1 C1 175.47(8) . . . . ?
N4 Co1 N1 C1 62(3) . . . . ?
N2 Co1 N1 C1 -2.47(8) . . . . ?
N5 Co1 N1 C1 -94.75(8) . . . . ?
Cl1 Co1 N1 C1 86.86(8) . . . . ?
N3 Co1 N1 O1 -1.68(9) . . . . ?
N4 Co1 N1 O1 -115(3) . . . . ?
N2 Co1 N1 O1 -179.62(9) . . . . ?
N5 Co1 N1 O1 88.09(8) . . . . ?
Cl1 Co1 N1 O1 -90.29(8) . . . . ?
N3 Co1 N2 C2 -86.5(11) . . . . ?
N4 Co1 N2 C2 -176.30(8) . . . . ?
N1 Co1 N2 C2 3.01(8) . . . . ?
N5 Co1 N2 C2 94.28(9) . . . . ?
Cl1 Co1 N2 C2 -86.21(8) . . . . ?
N3 Co1 N2 O2 88.9(11) . . . . ?
N4 Co1 N2 O2 -0.88(9) . . . . ?
N1 Co1 N2 O2 178.42(9) . . . . ?
N5 Co1 N2 O2 -90.31(8) . . . . ?
Cl1 Co1 N2 O2 89.21(8) . . . . ?
N4 Co1 N3 C5 -2.23(8) . . . . ?
N1 Co1 N3 C5 178.48(8) . . . . ?
N2 Co1 N3 C5 -92.3(11) . . . . ?
N5 Co1 N3 C5 86.90(8) . . . . ?
Cl1 Co1 N3 C5 -92.62(8) . . . . ?
N4 Co1 N3 O3 177.64(8) . . . . ?
N1 Co1 N3 O3 -1.65(8) . . . . ?
N2 Co1 N3 O3 87.6(11) . . . . ?
N5 Co1 N3 O3 -93.23(8) . . . . ?
Cl1 Co1 N3 O3 87.25(8) . . . . ?
N3 Co1 N4 C6 2.33(8) . . . . ?
N1 Co1 N4 C6 116(3) . . . . ?
N2 Co1 N4 C6 -179.73(8) . . . . ?
N5 Co1 N4 C6 -87.34(8) . . . . ?
Cl1 Co1 N4 C6 91.04(8) . . . . ?
N3 Co1 N4 O4 -178.61(9) . . . . ?
N1 Co1 N4 O4 -65(3) . . . . ?
N2 Co1 N4 O4 -0.67(9) . . . . ?
N5 Co1 N4 O4 91.72(8) . . . . ?
Cl1 Co1 N4 O4 -89.89(8) . . . . ?
N3 Co1 N5 C13 -131.06(8) . . . . ?
N4 Co1 N5 C13 -49.37(8) . . . . ?
N1 Co1 N5 C13 130.33(8) . . . . ?
N2 Co1 N5 C13 48.91(8) . . . . ?
Cl1 Co1 N5 C13 -115.2(8) . . . . ?
N3 Co1 N5 C9 41.77(8) . . . . ?
N4 Co1 N5 C9 123.46(8) . . . . ?
N1 Co1 N5 C9 -56.83(8) . . . . ?
N2 Co1 N5 C9 -138.26(8) . . . . ?
Cl1 Co1 N5 C9 57.6(9) . . . . ?
O1 N1 C1 C2 178.76(9) . . . . ?
Co1 N1 C1 C2 1.56(12) . . . . ?
O1 N1 C1 C3 0.83(17) . . . . ?
Co1 N1 C1 C3 -176.37(9) . . . . ?
O2 N2 C2 C1 -178.42(9) . . . . ?
Co1 N2 C2 C1 -2.95(12) . . . . ?
O2 N2 C2 C4 -1.34(17) . . . . ?
Co1 N2 C2 C4 174.14(9) . . . . ?
N1 C1 C2 N2 0.90(14) . . . . ?
C3 C1 C2 N2 178.86(11) . . . . ?
N1 C1 C2 C4 -176.21(10) . . . . ?
C3 C1 C2 C4 1.76(18) . . . . ?
O3 N3 C5 C6 -178.11(9) . . . . ?
Co1 N3 C5 C6 1.76(12) . . . . ?
O3 N3 C5 C7 1.28(16) . . . . ?
Co1 N3 C5 C7 -178.85(8) . . . . ?
O4 N4 C6 C5 178.95(9) . . . . ?
Co1 N4 C6 C5 -1.98(12) . . . . ?
O4 N4 C6 C8 0.26(17) . . . . ?
Co1 N4 C6 C8 179.34(8) . . . . ?
N3 C5 C6 N4 0.14(14) . . . . ?
C7 C5 C6 N4 -179.23(10) . . . . ?
N3 C5 C6 C8 178.81(10) . . . . ?
C7 C5 C6 C8 -0.56(17) . . . . ?
C13 N5 C9 C10 2.05(15) . . . . ?
Co1 N5 C9 C10 -171.14(8) . . . . ?
N5 C9 C10 C11 1.47(16) . . . . ?
C14 N6 C11 C10 1.18(18) . . . . ?
C15 N6 C11 C10 177.68(11) . . . . ?
C14 N6 C11 C12 -179.15(12) . . . . ?
C15 N6 C11 C12 -2.65(17) . . . . ?
C9 C10 C11 N6 174.94(10) . . . . ?
C9 C10 C11 C12 -4.75(15) . . . . ?
N6 C11 C12 C13 -174.97(10) . . . . ?
C10 C11 C12 C13 4.72(15) . . . . ?
C9 N5 C13 C12 -2.09(15) . . . . ?
Co1 N5 C13 C12 171.05(8) . . . . ?
C11 C12 C13 N5 -1.40(16) . . . . ?
loop_
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_cod_related_entry_code
1 PubChem 139126739
