#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/27/4322729.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_4322729
loop_
_publ_author_name
'Frederick A. Villamena'
'Michael H. Dickman'
'DeLanson R. Crist'
_publ_section_title
;
 Stabilization of a Nitroxide with a β-Hydrogen by Metals: Structure and
 Magnetic Properties of Adducts of
 N-Oxy-N-tert-butyl-(2-pyridyl)phenylmethanamine with Mn(II), Ni(II), and
 Co(II) Hexafluoroacetylacetonates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1454
_journal_page_last               1457
_journal_paper_doi               10.1021/ic971215l
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C26 H21 Co F12 N2 O5'
_chemical_formula_weight         728.38
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                92.7800(10)
_cell_angle_beta                 101.3300(10)
_cell_angle_gamma                101.0400(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9319(4)
_cell_length_b                   11.4766(6)
_cell_length_c                   17.3951(8)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      1.20
_cell_volume                     1517.79(13)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12567
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.062
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_obs          0.0504
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0516P)²+1.8800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1299
_refine_ls_wR_factor_obs         0.1211
_reflns_number_observed          5962
_reflns_number_total             7031
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971215l_3.cif
_cod_data_source_block           coni
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+1.8800P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+1.8800P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322729
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co 0.35374(4) 0.31738(3) 0.24820(2) 0.02716(11) Uani 1 d . .
N1 N 0.2085(3) 0.4401(2) 0.28494(12) 0.0291(4) Uani 1 d . .
N2 N 0.5079(3) 0.5565(2) 0.22937(12) 0.0264(4) Uani 1 d . .
O1 O 0.5449(2) 0.45589(15) 0.24898(10) 0.0272(3) Uani 1 d . .
O2 O 0.2101(3) 0.3168(2) 0.13658(11) 0.0375(4) Uani 1 d . .
O3 O 0.4850(3) 0.2017(2) 0.20216(12) 0.0390(4) Uani 1 d . .
O4 O 0.1751(2) 0.1694(2) 0.26409(12) 0.0381(4) Uani 1 d . .
O5 O 0.5004(2) 0.2907(2) 0.35565(10) 0.0320(4) Uani 1 d . .
C1 C 0.0465(3) 0.3916(3) 0.2971(2) 0.0375(6) Uani 1 d . .
C2 C -0.0610(4) 0.4567(3) 0.3245(2) 0.0439(7) Uani 1 d . .
C3 C -0.0043(4) 0.5785(3) 0.3397(2) 0.0466(7) Uani 1 d . .
C4 C 0.1581(4) 0.6308(3) 0.3260(2) 0.0407(6) Uani 1 d . .
C5 C 0.2607(3) 0.5585(2) 0.29851(14) 0.0285(5) Uani 1 d . .
C6 C 0.4402(3) 0.6230(2) 0.28612(15) 0.0275(5) Uani 1 d . .
C7 C 0.5712(3) 0.6579(2) 0.36437(14) 0.0281(5) Uani 1 d . .
C8 C 0.6025(3) 0.5746(2) 0.4179(2) 0.0311(5) Uani 1 d . .
C9 C 0.7226(4) 0.6090(3) 0.4889(2) 0.0368(6) Uani 1 d . .
C10 C 0.8103(4) 0.7265(3) 0.5069(2) 0.0436(7) Uani 1 d . .
C11 C 0.7794(4) 0.8096(3) 0.4544(2) 0.0480(8) Uani 1 d . .
C12 C 0.6597(4) 0.7761(3) 0.3828(2) 0.0387(6) Uani 1 d . .
C13 C 0.5369(4) 0.6004(2) 0.15257(15) 0.0328(5) Uani 1 d . .
C14 C 0.6751(5) 0.7168(3) 0.1706(2) 0.0457(7) Uani 1 d . .
C15 C 0.3629(5) 0.6202(3) 0.1056(2) 0.0496(8) Uani 1 d . .
C16 C 0.6053(5) 0.5066(3) 0.1095(2) 0.0432(7) Uani 1 d . .
C17 C 0.0330(5) 0.2365(3) 0.0152(2) 0.0558(9) Uani 1 d . .
C18 C 0.1864(4) 0.2329(3) 0.0838(2) 0.0396(6) Uani 1 d . .
C19 C 0.2778(5) 0.1418(3) 0.0809(2) 0.0495(8) Uani 1 d . .
C20 C 0.4196(4) 0.1340(3) 0.1409(2) 0.0429(7) Uani 1 d . .
C21 C 0.5082(6) 0.0269(4) 0.1351(2) 0.0643(10) Uani 1 d . .
C22 C 0.0652(5) -0.0234(3) 0.2920(2) 0.0557(9) Uani 1 d . .
C23 C 0.2116(4) 0.0889(2) 0.3070(2) 0.0352(6) Uani 1 d . .
C24 C 0.3612(4) 0.0900(2) 0.3634(2) 0.0361(6) Uani 1 d . .
C25 C 0.4940(3) 0.1923(2) 0.38354(15) 0.0314(5) Uani 1 d . .
C26 C 0.6538(4) 0.1853(3) 0.4477(2) 0.0434(7) Uani 1 d . .
F1 F 0.0077(4) 0.1497(3) -0.0415(2) 0.1053(10) Uani 1 d . .
F2 F -0.1129(3) 0.2335(3) 0.03897(15) 0.1029(11) Uani 1 d . .
F3 F 0.0638(3) 0.3356(2) -0.01942(14) 0.0850(8) Uani 1 d . .
F4 F 0.6737(4) 0.0604(3) 0.1341(2) 0.1116(11) Uani 1 d . .
F5 F 0.5010(6) -0.0343(3) 0.1964(2) 0.1179(13) Uani 1 d . .
F6 F 0.4376(5) -0.0485(3) 0.0717(2) 0.1057(11) Uani 1 d . .
F7 F 0.0484(6) -0.0764(3) 0.2250(2) 0.167(2) Uani 1 d . .
F8 F 0.0849(3) -0.0999(2) 0.3457(2) 0.0819(8) Uani 1 d . .
F9 F -0.0883(3) 0.0033(2) 0.2965(2) 0.1161(13) Uani 1 d . .
F10 F 0.7644(4) 0.1379(4) 0.4186(2) 0.1290(15) Uani 1 d . .
F11 F 0.6154(4) 0.1232(3) 0.5045(2) 0.133(2) Uani 1 d . .
F12 F 0.7411(4) 0.2890(2) 0.4810(2) 0.0965(10) Uani 1 d . .
H1 H 0.0104(42) 0.3092(30) 0.2856(18) 0.040(8) Uiso 1 d . .
H2 H -0.1701(50) 0.4180(32) 0.3315(21) 0.053(10) Uiso 1 d . .
H3 H -0.0707(52) 0.6269(34) 0.3578(22) 0.062(11) Uiso 1 d . .
H4 H 0.1996(47) 0.7145(33) 0.3360(20) 0.053(10) Uiso 1 d . .
H6 H 0.4225(37) 0.6921(26) 0.2638(16) 0.030(7) Uiso 1 d . .
H8 H 0.5476(42) 0.4970(29) 0.4077(18) 0.039(8) Uiso 1 d . .
H9 H 0.7456(46) 0.5532(31) 0.5244(20) 0.050(10) Uiso 1 d . .
H10 H 0.8946(45) 0.7457(30) 0.5565(20) 0.047(9) Uiso 1 d . .
H11 H 0.8319(48) 0.8875(34) 0.4649(21) 0.053(10) Uiso 1 d . .
H12 H 0.6334(41) 0.8311(29) 0.3467(19) 0.040(8) Uiso 1 d . .
H14A H 0.7841(53) 0.6978(34) 0.1973(22) 0.058(11) Uiso 1 d . .
H14B H 0.6298(43) 0.7723(30) 0.1983(19) 0.042(9) Uiso 1 d . .
H14C H 0.6868(48) 0.7462(33) 0.1162(22) 0.060(11) Uiso 1 d . .
H15A H 0.3722(49) 0.6494(33) 0.0533(23) 0.061(11) Uiso 1 d . .
H15B H 0.3162(48) 0.6832(34) 0.1310(21) 0.054(10) Uiso 1 d . .
H15C H 0.2744(47) 0.5499(33) 0.0958(20) 0.047(9) Uiso 1 d . .
H16A H 0.5180(48) 0.4354(33) 0.0963(20) 0.051(10) Uiso 1 d . .
H16B H 0.7163(50) 0.4916(32) 0.1421(21) 0.054(10) Uiso 1 d . .
H16C H 0.6246(45) 0.5400(31) 0.0588(21) 0.051(9) Uiso 1 d . .
H19 H 0.2347(53) 0.0896(36) 0.0359(24) 0.067(12) Uiso 1 d . .
H24 H 0.3676(44) 0.0244(31) 0.3886(19) 0.046(9) Uiso 1 d . .
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'
F F 0.0171 0.0103 '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
O1 Co1 O2 99.76(7) . . ?
O1 Co1 O3 92.47(8) . . ?
O2 Co1 O3 87.52(8) . . ?
O1 Co1 O4 171.28(7) . . ?
O2 Co1 O4 88.93(8) . . ?
O3 Co1 O4 87.20(8) . . ?
O1 Co1 O5 85.31(7) . . ?
O2 Co1 O5 170.98(7) . . ?
O3 Co1 O5 84.79(8) . . ?
O4 Co1 O5 85.99(7) . . ?
O1 Co1 N1 87.20(7) . . ?
O2 Co1 N1 87.32(8) . . ?
O3 Co1 N1 174.70(8) . . ?
O4 Co1 N1 93.93(8) . . ?
O5 Co1 N1 100.45(8) . . ?
C5 N1 C1 117.0(2) . . ?
C5 N1 Co1 127.1(2) . . ?
C1 N1 Co1 115.9(2) . . ?
O1 N2 C6 116.5(2) . . ?
O1 N2 C13 120.2(2) . . ?
C6 N2 C13 123.3(2) . . ?
N2 O1 Co1 119.85(14) . . ?
C18 O2 Co1 123.6(2) . . ?
C20 O3 Co1 123.1(2) . . ?
C23 O4 Co1 124.7(2) . . ?
C25 O5 Co1 124.5(2) . . ?
N1 C1 C2 123.7(3) . . ?
N1 C1 H1 115.9(20) . . ?
C2 C1 H1 120.4(20) . . ?
C1 C2 C3 118.8(3) . . ?
C1 C2 H2 119.3(22) . . ?
C3 C2 H2 121.9(22) . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 122.8(25) . . ?
C4 C3 H3 118.3(25) . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.2(22) . . ?
C5 C4 H4 120.7(22) . . ?
N1 C5 C4 122.6(2) . . ?
N1 C5 C6 121.5(2) . . ?
C4 C5 C6 115.9(2) . . ?
N2 C6 C7 112.5(2) . . ?
N2 C6 C5 112.8(2) . . ?
C7 C6 C5 111.2(2) . . ?
N2 C6 H6 105.6(18) . . ?
C7 C6 H6 107.9(18) . . ?
C5 C6 H6 106.4(18) . . ?
C8 C7 C12 119.4(2) . . ?
C8 C7 C6 121.4(2) . . ?
C12 C7 C6 119.2(2) . . ?
C7 C8 C9 120.2(3) . . ?
C7 C8 H8 121.7(20) . . ?
C9 C8 H8 118.2(20) . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.5(22) . . ?
C8 C9 H9 120.4(22) . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 122.9(21) . . ?
C9 C10 H10 117.0(21) . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 122.3(23) . . ?
C12 C11 H11 117.4(23) . . ?
C7 C12 C11 119.9(3) . . ?
C7 C12 H12 117.9(20) . . ?
C11 C12 H12 122.2(20) . . ?
N2 C13 C15 108.5(2) . . ?
N2 C13 C16 108.0(2) . . ?
C15 C13 C16 111.3(3) . . ?
N2 C13 C14 107.6(2) . . ?
C15 C13 C14 111.4(3) . . ?
C16 C13 C14 110.0(3) . . ?
C13 C14 H14A 107.5(23) . . ?
C13 C14 H14B 107.9(20) . . ?
H14A C14 H14B 116.4(30) . . ?
C13 C14 H14C 105.2(21) . . ?
H14A C14 H14C 110.5(30) . . ?
H14B C14 H14C 108.8(28) . . ?
C13 C15 H15A 112.9(22) . . ?
C13 C15 H15B 113.6(21) . . ?
H15A C15 H15B 102.9(29) . . ?
C13 C15 H15C 112.6(21) . . ?
H15A C15 H15C 106.4(29) . . ?
H15B C15 H15C 107.8(30) . . ?
C13 C16 H16A 110.1(21) . . ?
C13 C16 H16B 110.5(21) . . ?
H16A C16 H16B 111.5(30) . . ?
C13 C16 H16C 105.4(19) . . ?
H16A C16 H16C 107.3(28) . . ?
H16B C16 H16C 111.8(29) . . ?
F2 C17 F3 107.0(4) . . ?
F2 C17 F1 108.8(3) . . ?
F3 C17 F1 104.9(3) . . ?
F2 C17 C18 111.7(3) . . ?
F3 C17 C18 110.6(3) . . ?
F1 C17 C18 113.5(3) . . ?
O2 C18 C19 128.9(3) . . ?
O2 C18 C17 112.6(3) . . ?
C19 C18 C17 118.5(3) . . ?
C18 C19 C20 121.4(3) . . ?
C18 C19 H19 112.9(25) . . ?
C20 C19 H19 125.7(25) . . ?
O3 C20 C19 128.8(3) . . ?
O3 C20 C21 113.0(3) . . ?
C19 C20 C21 118.2(3) . . ?
F4 C21 F5 106.3(4) . . ?
F4 C21 F6 106.5(3) . . ?
F5 C21 F6 107.0(4) . . ?
F4 C21 C20 111.7(3) . . ?
F5 C21 C20 110.6(3) . . ?
F6 C21 C20 114.3(3) . . ?
F7 C22 F8 109.0(4) . . ?
F7 C22 F9 107.6(4) . . ?
F8 C22 F9 102.9(3) . . ?
F7 C22 C23 111.9(3) . . ?
F8 C22 C23 113.9(3) . . ?
F9 C22 C23 111.1(3) . . ?
O4 C23 C24 128.8(2) . . ?
O4 C23 C22 112.8(2) . . ?
C24 C23 C22 118.4(2) . . ?
C23 C24 C25 121.2(2) . . ?
C23 C24 H24 117.8(22) . . ?
C25 C24 H24 120.9(22) . . ?
O5 C25 C24 128.1(2) . . ?
O5 C25 C26 114.5(2) . . ?
C24 C25 C26 117.3(2) . . ?
F10 C26 F11 106.8(4) . . ?
F10 C26 F12 105.5(3) . . ?
F11 C26 F12 105.8(3) . . ?
F10 C26 C25 110.7(3) . . ?
F11 C26 C25 113.9(3) . . ?
F12 C26 C25 113.4(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
Co1 O1 1.973(2) . ?
Co1 O2 2.048(2) . ?
Co1 O3 2.060(2) . ?
Co1 O4 2.060(2) . ?
Co1 O5 2.068(2) . ?
Co1 N1 2.132(2) . ?
N1 C5 1.338(3) . ?
N1 C1 1.360(3) . ?
N2 O1 1.290(2) . ?
N2 C6 1.462(3) . ?
N2 C13 1.494(3) . ?
O2 C18 1.257(3) . ?
O3 C20 1.248(4) . ?
O4 C23 1.257(3) . ?
O5 C25 1.247(3) . ?
C1 C2 1.372(4) . ?
C1 H1 0.93(3) . ?
C2 C3 1.380(5) . ?
C2 H2 0.93(4) . ?
C3 C4 1.384(4) . ?
C3 H3 0.92(4) . ?
C4 C5 1.396(4) . ?
C4 H4 0.95(4) . ?
C5 C6 1.534(3) . ?
C6 C7 1.525(3) . ?
C6 H6 0.92(3) . ?
C7 C8 1.389(4) . ?
C7 C12 1.393(4) . ?
C8 C9 1.391(4) . ?
C8 H8 0.91(3) . ?
C9 C10 1.384(4) . ?
C9 H9 0.93(4) . ?
C10 C11 1.374(5) . ?
C10 H10 0.97(3) . ?
C11 C12 1.396(4) . ?
C11 H11 0.90(4) . ?
C12 H12 0.93(3) . ?
C13 C15 1.523(4) . ?
C13 C16 1.523(4) . ?
C13 C14 1.533(4) . ?
C14 H14A 0.97(4) . ?
C14 H14B 0.94(3) . ?
C14 H14C 1.04(4) . ?
C15 H15A 1.00(4) . ?
C15 H15B 1.00(4) . ?
C15 H15C 0.95(4) . ?
C16 H16A 0.95(4) . ?
C16 H16B 1.00(4) . ?
C16 H16C 1.01(4) . ?
C17 F2 1.298(4) . ?
C17 F3 1.316(4) . ?
C17 F1 1.326(4) . ?
C17 C18 1.537(4) . ?
C18 C19 1.386(5) . ?
C19 C20 1.395(5) . ?
C19 H19 0.93(4) . ?
C20 C21 1.536(5) . ?
C21 F4 1.299(5) . ?
C21 F5 1.310(5) . ?
C21 F6 1.325(5) . ?
C22 F7 1.260(5) . ?
C22 F8 1.319(4) . ?
C22 F9 1.327(5) . ?
C22 C23 1.534(4) . ?
C23 C24 1.380(4) . ?
C24 C25 1.397(4) . ?
C24 H24 0.89(3) . ?
C25 C26 1.533(4) . ?
C26 F10 1.286(4) . ?
C26 F11 1.297(4) . ?
C26 F12 1.301(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
Co1 N1 C5 C6 1.8(3) . . . . ?
N1 C5 C6 N2 24.8(3) . . . . ?
C5 C6 N2 O1 -65.1(3) . . . . ?
C6 N2 O1 Co1 73.0(2) . . . . ?
N2 O1 Co1 N1 -34.6(2) . . . . ?
O1 Co1 N1 C5 -0.1(2) . . . . ?
N1 C5 C6 C7 -102.6(3) . . . . ?
C5 C6 C7 C8 52.9(3) . . . . ?
C6 C7 C8 C9 -179.9(2) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C10 C11 C12 C7 -0.1(5) . . . . ?
C11 C12 C7 C8 0.4(4) . . . . ?
C12 C7 C8 C9 -0.7(4) . . . . ?
C3 C4 C5 N1 -0.1(4) . . . . ?
C4 C5 N1 C1 1.7(4) . . . . ?
C5 N1 C1 C2 -2.2(4) . . . . ?
N1 C1 C2 C3 1.0(5) . . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C3 C4 C5 C6 -179.0(3) . . . . ?
C4 C5 C6 N2 -156.3(2) . . . . ?
C5 C6 N2 C13 115.7(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139134719
