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#$Date: 2025-08-22 23:12:46 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301866 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/45/7234541.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_7234541
loop_
_publ_author_name
'R. A. Taylor'
'A. J. Lough'
'M. T. Lemaire'
_publ_section_title
;
 Spin-crossover in a homoleptic cobalt(ii) complex containing a
 redox-active NNO ligand
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              455
_journal_page_last               459
_journal_paper_doi               10.1039/C5TC03137K
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C38 H24 Co N6 O2'
_chemical_formula_sum            'C38 H24 Co N6 O2'
_chemical_formula_weight         655.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 121.054(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.8833(6)
_cell_length_b                   17.2831(4)
_cell_length_c                   19.1606(8)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      66.47
_cell_measurement_theta_min      3.56
_cell_volume                     5924.5(3)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58184
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.273
_diffrn_reflns_theta_max         67.273
_diffrn_reflns_theta_min         3.556
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_exptl_absorpt_coefficient_mu    4.926
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.6328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       Block
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0398P)²+6.6308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0912
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4412
_reflns_number_total             5287
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-455.cif
_cod_data_source_block           d1564a_a_sq_s
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7234541
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.439
_shelx_estimated_absorpt_t_max   0.567
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.30027(2) 0.46951(2) 0.38954(2) 0.02806(11) Uani 1 1 d . . . . .
O1 O 0.25251(9) 0.52227(9) 0.45222(10) 0.0374(4) Uani 1 1 d . . . . .
O2 O 0.35481(8) 0.39328(8) 0.47983(9) 0.0335(4) Uani 1 1 d . . . . .
N1 N 0.36651(10) 0.55530(10) 0.43912(10) 0.0279(4) Uani 1 1 d . . . . .
N2 N 0.42516(10) 0.56311(10) 0.43202(10) 0.0287(4) Uani 1 1 d . . . . .
N3 N 0.37563(10) 0.44992(10) 0.35343(10) 0.0286(4) Uani 1 1 d . . . . .
N4 N 0.23623(9) 0.38566(10) 0.34016(10) 0.0271(4) Uani 1 1 d . . . . .
N5 N 0.17513(10) 0.39289(10) 0.26830(11) 0.0320(4) Uani 1 1 d . . . . .
N6 N 0.22452(10) 0.51891(10) 0.28723(11) 0.0311(4) Uani 1 1 d . . . . .
C1 C 0.28966(12) 0.58241(12) 0.48896(13) 0.0312(5) Uani 1 1 d . . . . .
C2 C 0.26940(13) 0.62756(12) 0.53942(13) 0.0310(5) Uani 1 1 d . . . . .
C3 C 0.20693(14) 0.60570(13) 0.54371(16) 0.0401(6) Uani 1 1 d . . . . .
H3A H 0.1785 0.5618 0.5142 0.048 Uiso 1 1 calc R U . . .
C4 C 0.18642(15) 0.64730(15) 0.59036(16) 0.0459(6) Uani 1 1 d . . . . .
H4A H 0.1438 0.6325 0.5929 0.055 Uiso 1 1 calc R U . . .
C5 C 0.22862(15) 0.71098(14) 0.63361(16) 0.0444(6) Uani 1 1 d . . . . .
H5A H 0.2149 0.7395 0.6663 0.053 Uiso 1 1 calc R U . . .
C6 C 0.28957(14) 0.73341(14) 0.63002(14) 0.0389(5) Uani 1 1 d . . . . .
H6A H 0.3174 0.7774 0.6601 0.047 Uiso 1 1 calc R U . . .
C7 C 0.31182(13) 0.69241(12) 0.58241(13) 0.0332(5) Uani 1 1 d . . . . .
C8 C 0.37590(13) 0.71631(13) 0.57640(13) 0.0340(5) Uani 1 1 d . . . . .
C9 C 0.41976(15) 0.77988(15) 0.62088(16) 0.0478(6) Uani 1 1 d . . . . .
H9A H 0.4085 0.8061 0.6568 0.057 Uiso 1 1 calc R U . . .
C10 C 0.47812(17) 0.80501(16) 0.61387(18) 0.0565(8) Uani 1 1 d . . . . .
H10A H 0.5074 0.8478 0.6453 0.068 Uiso 1 1 calc R U . . .
C11 C 0.49472(15) 0.76808(15) 0.56086(17) 0.0503(7) Uani 1 1 d . . . . .
H11A H 0.5343 0.7867 0.5546 0.060 Uiso 1 1 calc R U . . .
C12 C 0.45384(13) 0.70419(13) 0.51715(15) 0.0385(5) Uani 1 1 d . . . . .
H12A H 0.4659 0.6792 0.4812 0.046 Uiso 1 1 calc R U . . .
C13 C 0.39485(12) 0.67566(12) 0.52489(13) 0.0320(5) Uani 1 1 d . . . . .
C14 C 0.35198(12) 0.60661(12) 0.48349(12) 0.0281(5) Uani 1 1 d . . . . .
C15 C 0.43081(11) 0.50312(12) 0.38735(12) 0.0267(4) Uani 1 1 d . . . . .
C16 C 0.49340(12) 0.50007(13) 0.37975(12) 0.0300(5) Uani 1 1 d . . . . .
H16A H 0.5316 0.5380 0.4047 0.036 Uiso 1 1 calc R U . . .
C17 C 0.49859(13) 0.44077(13) 0.33528(13) 0.0345(5) Uani 1 1 d . . . . .
H17A H 0.5411 0.4368 0.3297 0.041 Uiso 1 1 calc R U . . .
C18 C 0.44131(13) 0.38656(14) 0.29847(14) 0.0373(5) Uani 1 1 d . . . . .
H18A H 0.4435 0.3458 0.2665 0.045 Uiso 1 1 calc R U . . .
C19 C 0.38143(13) 0.39326(13) 0.30935(13) 0.0341(5) Uani 1 1 d . . . . .
H19A H 0.3425 0.3561 0.2845 0.041 Uiso 1 1 calc R U . . .
C20 C 0.32377(11) 0.32682(12) 0.45785(12) 0.0271(4) Uani 1 1 d . . . . .
C21 C 0.35672(12) 0.26003(12) 0.51121(12) 0.0280(5) Uani 1 1 d . . . . .
C22 C 0.42570(13) 0.26827(14) 0.58399(13) 0.0356(5) Uani 1 1 d . . . . .
H22A H 0.4507 0.3167 0.5973 0.043 Uiso 1 1 calc R U . . .
C23 C 0.45728(13) 0.20654(15) 0.63614(14) 0.0421(6) Uani 1 1 d . . . . .
H23A H 0.5045 0.2118 0.6849 0.050 Uiso 1 1 calc R U . . .
C24 C 0.41953(14) 0.13642(15) 0.61678(14) 0.0421(6) Uani 1 1 d . . . . .
H24A H 0.4407 0.0941 0.6533 0.050 Uiso 1 1 calc R U . . .
C25 C 0.35194(13) 0.12718(13) 0.54548(13) 0.0353(5) Uani 1 1 d . . . . .
H25A H 0.3272 0.0786 0.5336 0.042 Uiso 1 1 calc R U . . .
C26 C 0.31891(12) 0.18888(12) 0.48987(12) 0.0274(4) Uani 1 1 d . . . . .
C27 C 0.24870(11) 0.17993(12) 0.41187(12) 0.0269(4) Uani 1 1 d . . . . .
C28 C 0.21078(13) 0.10873(13) 0.38940(13) 0.0328(5) Uani 1 1 d . . . . .
H28A H 0.2293 0.0671 0.4272 0.039 Uiso 1 1 calc R U . . .
C29 C 0.14755(13) 0.09747(13) 0.31420(14) 0.0378(5) Uani 1 1 d . . . . .
H29A H 0.1227 0.0489 0.3006 0.045 Uiso 1 1 calc R U . . .
C30 C 0.12045(13) 0.15782(13) 0.25849(14) 0.0370(5) Uani 1 1 d . . . . .
H30A H 0.0779 0.1499 0.2058 0.044 Uiso 1 1 calc R U . . .
C31 C 0.15490(12) 0.22934(13) 0.27898(13) 0.0305(5) Uani 1 1 d . . . . .
H31A H 0.1349 0.2703 0.2405 0.037 Uiso 1 1 calc R U . . .
C32 C 0.21904(11) 0.24252(12) 0.35587(13) 0.0270(4) Uani 1 1 d . . . . .
C33 C 0.25666(11) 0.31678(12) 0.38102(12) 0.0258(4) Uani 1 1 d . . . . .
C34 C 0.16994(12) 0.46759(12) 0.23987(13) 0.0309(5) Uani 1 1 d . . . . .
C35 C 0.11036(13) 0.48823(14) 0.16327(15) 0.0412(6) Uani 1 1 d . . . . .
H35A H 0.0717 0.4522 0.1315 0.049 Uiso 1 1 calc R U . . .
C36 C 0.10858(15) 0.56170(15) 0.13456(16) 0.0449(6) Uani 1 1 d . . . . .
H36A H 0.0694 0.5764 0.0818 0.054 Uiso 1 1 calc R U . . .
C37 C 0.16418(14) 0.61393(14) 0.18303(16) 0.0424(6) Uani 1 1 d . . . . .
H37A H 0.1631 0.6652 0.1646 0.051 Uiso 1 1 calc R U . . .
C38 C 0.22094(13) 0.59045(13) 0.25831(15) 0.0376(5) Uani 1 1 d . . . . .
H38A H 0.2592 0.6264 0.2912 0.045 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
N4 Co1 N1 179.14(8) . .
N4 Co1 N6 80.46(7) . .
N1 Co1 N6 99.33(7) . .
N4 Co1 O2 82.31(7) . .
N1 Co1 O2 97.93(6) . .
N6 Co1 O2 162.64(7) . .
N4 Co1 N3 100.07(7) . .
N1 Co1 N3 79.11(7) . .
N6 Co1 N3 95.63(7) . .
O2 Co1 N3 89.39(7) . .
N4 Co1 O1 101.40(7) . .
N1 Co1 O1 79.43(7) . .
N6 Co1 O1 90.37(7) . .
O2 Co1 O1 91.02(6) . .
N3 Co1 O1 158.38(6) . .
C1 O1 Co1 109.52(14) . .
C20 O2 Co1 109.97(13) . .
N2 N1 C14 121.23(17) . .
N2 N1 Co1 120.32(14) . .
C14 N1 Co1 118.43(14) . .
N1 N2 C15 111.68(17) . .
C19 N3 C15 117.99(19) . .
C19 N3 Co1 132.03(15) . .
C15 N3 Co1 109.79(14) . .
N5 N4 C33 122.04(17) . .
N5 N4 Co1 120.81(14) . .
C33 N4 Co1 117.13(13) . .
N4 N5 C34 109.74(17) . .
C38 N6 C34 118.53(19) . .
C38 N6 Co1 131.01(16) . .
C34 N6 Co1 110.41(14) . .
O1 C1 C14 121.4(2) . .
O1 C1 C2 120.0(2) . .
C14 C1 C2 118.63(19) . .
C3 C2 C7 120.4(2) . .
C3 C2 C1 119.3(2) . .
C7 C2 C1 120.2(2) . .
C4 C3 C2 120.6(2) . .
C4 C3 H3A 119.7 . .
C2 C3 H3A 119.7 . .
C3 C4 C5 119.2(2) . .
C3 C4 H4A 120.4 . .
C5 C4 H4A 120.4 . .
C6 C5 C4 121.1(2) . .
C6 C5 H5A 119.4 . .
C4 C5 H5A 119.4 . .
C5 C6 C7 121.1(2) . .
C5 C6 H6A 119.4 . .
C7 C6 H6A 119.4 . .
C2 C7 C6 117.6(2) . .
C2 C7 C8 120.4(2) . .
C6 C7 C8 122.0(2) . .
C9 C8 C13 118.7(2) . .
C9 C8 C7 120.8(2) . .
C13 C8 C7 120.6(2) . .
C10 C9 C8 121.8(2) . .
C10 C9 H9A 119.1 . .
C8 C9 H9A 119.1 . .
C9 C10 C11 120.0(2) . .
C9 C10 H10A 120.0 . .
C11 C10 H10A 120.0 . .
C12 C11 C10 120.1(2) . .
C12 C11 H11A 119.9 . .
C10 C11 H11A 119.9 . .
C11 C12 C13 121.2(2) . .
C11 C12 H12A 119.4 . .
C13 C12 H12A 119.4 . .
C12 C13 C8 118.2(2) . .
C12 C13 C14 123.8(2) . .
C8 C13 C14 118.0(2) . .
N1 C14 C1 111.13(18) . .
N1 C14 C13 126.8(2) . .
C1 C14 C13 122.00(19) . .
N3 C15 N2 118.86(19) . .
N3 C15 C16 122.6(2) . .
N2 C15 C16 118.50(19) . .
C17 C16 C15 118.3(2) . .
C17 C16 H16A 120.9 . .
C15 C16 H16A 120.9 . .
C16 C17 C18 119.7(2) . .
C16 C17 H17A 120.2 . .
C18 C17 H17A 120.2 . .
C19 C18 C17 118.6(2) . .
C19 C18 H18A 120.7 . .
C17 C18 H18A 120.7 . .
N3 C19 C18 122.9(2) . .
N3 C19 H19A 118.6 . .
C18 C19 H19A 118.6 . .
O2 C20 C33 120.70(19) . .
O2 C20 C21 120.31(18) . .
C33 C20 C21 118.99(18) . .
C22 C21 C26 120.9(2) . .
C22 C21 C20 119.20(19) . .
C26 C21 C20 119.89(18) . .
C23 C22 C21 120.3(2) . .
C23 C22 H22A 119.8 . .
C21 C22 H22A 119.8 . .
C22 C23 C24 119.3(2) . .
C22 C23 H23A 120.3 . .
C24 C23 H23A 120.3 . .
C25 C24 C23 121.1(2) . .
C25 C24 H24A 119.4 . .
C23 C24 H24A 119.4 . .
C24 C25 C26 120.9(2) . .
C24 C25 H25A 119.6 . .
C26 C25 H25A 119.6 . .
C21 C26 C25 117.38(19) . .
C21 C26 C27 120.42(19) . .
C25 C26 C27 122.19(19) . .
C28 C27 C32 118.55(19) . .
C28 C27 C26 120.95(19) . .
C32 C27 C26 120.45(19) . .
C29 C28 C27 122.0(2) . .
C29 C28 H28A 119.0 . .
C27 C28 H28A 119.0 . .
C28 C29 C30 119.3(2) . .
C28 C29 H29A 120.3 . .
C30 C29 H29A 120.3 . .
C31 C30 C29 120.5(2) . .
C31 C30 H30A 119.7 . .
C29 C30 H30A 119.7 . .
C30 C31 C32 121.1(2) . .
C30 C31 H31A 119.4 . .
C32 C31 H31A 119.4 . .
C31 C32 C27 118.42(19) . .
C31 C32 C33 123.41(19) . .
C27 C32 C33 118.17(18) . .
N4 C33 C20 109.61(18) . .
N4 C33 C32 128.65(18) . .
C20 C33 C32 121.73(18) . .
N6 C34 N5 118.58(19) . .
N6 C34 C35 121.5(2) . .
N5 C34 C35 119.9(2) . .
C36 C35 C34 118.8(2) . .
C36 C35 H35A 120.6 . .
C34 C35 H35A 120.6 . .
C35 C36 C37 119.6(2) . .
C35 C36 H36A 120.2 . .
C37 C36 H36A 120.2 . .
C38 C37 C36 118.9(2) . .
C38 C37 H37A 120.6 . .
C36 C37 H37A 120.6 . .
N6 C38 C37 122.7(2) . .
N6 C38 H38A 118.6 . .
C37 C38 H38A 118.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N4 1.8651(17) .
Co1 N1 1.9127(17) .
Co1 N6 1.9685(18) .
Co1 O2 1.9982(15) .
Co1 N3 2.0479(18) .
Co1 O1 2.1224(16) .
O1 C1 1.271(3) .
O2 C20 1.279(2) .
N1 N2 1.307(2) .
N1 C14 1.367(3) .
N2 C15 1.388(3) .
N3 C19 1.339(3) .
N3 C15 1.350(3) .
N4 N5 1.314(2) .
N4 C33 1.367(3) .
N5 C34 1.384(3) .
N6 C38 1.341(3) .
N6 C34 1.357(3) .
C1 C14 1.421(3) .
C1 C2 1.464(3) .
C2 C3 1.401(3) .
C2 C7 1.402(3) .
C3 C4 1.376(4) .
C3 H3A 0.9500 .
C4 C5 1.386(4) .
C4 H4A 0.9500 .
C5 C6 1.366(4) .
C5 H5A 0.9500 .
C6 C7 1.410(3) .
C6 H6A 0.9500 .
C7 C8 1.461(3) .
C8 C9 1.402(3) .
C8 C13 1.424(3) .
C9 C10 1.364(4) .
C9 H9A 0.9500 .
C10 C11 1.387(4) .
C10 H10A 0.9500 .
C11 C12 1.383(3) .
C11 H11A 0.9500 .
C12 C13 1.404(3) .
C12 H12A 0.9500 .
C13 C14 1.457(3) .
C15 C16 1.389(3) .
C16 C17 1.372(3) .
C16 H16A 0.9500 .
C17 C18 1.391(3) .
C17 H17A 0.9500 .
C18 C19 1.375(3) .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
C20 C33 1.426(3) .
C20 C21 1.458(3) .
C21 C22 1.403(3) .
C21 C26 1.403(3) .
C22 C23 1.375(3) .
C22 H22A 0.9500 .
C23 C24 1.388(3) .
C23 H23A 0.9500 .
C24 C25 1.376(3) .
C24 H24A 0.9500 .
C25 C26 1.411(3) .
C25 H25A 0.9500 .
C26 C27 1.465(3) .
C27 C28 1.405(3) .
C27 C32 1.421(3) .
C28 C29 1.376(3) .
C28 H28A 0.9500 .
C29 C30 1.387(3) .
C29 H29A 0.9500 .
C30 C31 1.381(3) .
C30 H30A 0.9500 .
C31 C32 1.407(3) .
C31 H31A 0.9500 .
C32 C33 1.451(3) .
C34 C35 1.395(3) .
C35 C36 1.377(3) .
C35 H35A 0.9500 .
C36 C37 1.383(4) .
C36 H36A 0.9500 .
C37 C38 1.373(3) .
C37 H37A 0.9500 .
C38 H38A 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
C14 N1 N2 C15 177.50(17) . . . .
Co1 N1 N2 C15 -0.8(2) . . . .
N6 Co1 N4 N5 -0.82(16) . . . .
O2 Co1 N4 N5 177.10(16) . . . .
N3 Co1 N4 N5 -94.90(16) . . . .
O1 Co1 N4 N5 87.62(16) . . . .
N6 Co1 N4 C33 177.69(16) . . . .
O2 Co1 N4 C33 -4.38(15) . . . .
N3 Co1 N4 C33 83.61(15) . . . .
O1 Co1 N4 C33 -93.87(15) . . . .
C33 N4 N5 C34 -177.53(18) . . . .
Co1 N4 N5 C34 0.9(2) . . . .
Co1 O1 C1 C14 1.2(2) . . . .
Co1 O1 C1 C2 -177.65(15) . . . .
O1 C1 C2 C3 -2.8(3) . . . .
C14 C1 C2 C3 178.3(2) . . . .
O1 C1 C2 C7 177.73(19) . . . .
C14 C1 C2 C7 -1.2(3) . . . .
C7 C2 C3 C4 -0.2(3) . . . .
C1 C2 C3 C4 -179.7(2) . . . .
C2 C3 C4 C5 -0.4(4) . . . .
C3 C4 C5 C6 0.6(4) . . . .
C4 C5 C6 C7 -0.2(4) . . . .
C3 C2 C7 C6 0.6(3) . . . .
C1 C2 C7 C6 -179.9(2) . . . .
C3 C2 C7 C8 -178.5(2) . . . .
C1 C2 C7 C8 0.9(3) . . . .
C5 C6 C7 C2 -0.4(3) . . . .
C5 C6 C7 C8 178.7(2) . . . .
C2 C7 C8 C9 -178.3(2) . . . .
C6 C7 C8 C9 2.6(3) . . . .
C2 C7 C8 C13 2.0(3) . . . .
C6 C7 C8 C13 -177.2(2) . . . .
C13 C8 C9 C10 2.2(4) . . . .
C7 C8 C9 C10 -177.5(3) . . . .
C8 C9 C10 C11 0.9(5) . . . .
C9 C10 C11 C12 -2.2(5) . . . .
C10 C11 C12 C13 0.4(4) . . . .
C11 C12 C13 C8 2.7(4) . . . .
C11 C12 C13 C14 -177.0(2) . . . .
C9 C8 C13 C12 -3.9(3) . . . .
C7 C8 C13 C12 175.8(2) . . . .
C9 C8 C13 C14 175.8(2) . . . .
C7 C8 C13 C14 -4.5(3) . . . .
N2 N1 C14 C1 -174.41(17) . . . .
Co1 N1 C14 C1 3.9(2) . . . .
N2 N1 C14 C13 2.5(3) . . . .
Co1 N1 C14 C13 -179.21(16) . . . .
O1 C1 C14 N1 -3.3(3) . . . .
C2 C1 C14 N1 175.57(18) . . . .
O1 C1 C14 C13 179.64(19) . . . .
C2 C1 C14 C13 -1.5(3) . . . .
C12 C13 C14 N1 7.5(3) . . . .
C8 C13 C14 N1 -172.3(2) . . . .
C12 C13 C14 C1 -176.0(2) . . . .
C8 C13 C14 C1 4.3(3) . . . .
C19 N3 C15 N2 178.83(18) . . . .
Co1 N3 C15 N2 -5.7(2) . . . .
C19 N3 C15 C16 -1.5(3) . . . .
Co1 N3 C15 C16 173.98(16) . . . .
N1 N2 C15 N3 4.5(3) . . . .
N1 N2 C15 C16 -175.17(18) . . . .
N3 C15 C16 C17 0.6(3) . . . .
N2 C15 C16 C17 -179.78(19) . . . .
C15 C16 C17 C18 0.9(3) . . . .
C16 C17 C18 C19 -1.4(3) . . . .
C15 N3 C19 C18 1.0(3) . . . .
Co1 N3 C19 C18 -173.28(17) . . . .
C17 C18 C19 N3 0.4(3) . . . .
Co1 O2 C20 C33 -4.5(2) . . . .
Co1 O2 C20 C21 175.47(15) . . . .
O2 C20 C21 C22 -4.8(3) . . . .
C33 C20 C21 C22 175.1(2) . . . .
O2 C20 C21 C26 174.40(19) . . . .
C33 C20 C21 C26 -5.7(3) . . . .
C26 C21 C22 C23 -0.5(3) . . . .
C20 C21 C22 C23 178.7(2) . . . .
C21 C22 C23 C24 -1.2(4) . . . .
C22 C23 C24 C25 1.5(4) . . . .
C23 C24 C25 C26 -0.1(4) . . . .
C22 C21 C26 C25 1.8(3) . . . .
C20 C21 C26 C25 -177.37(19) . . . .
C22 C21 C26 C27 -177.0(2) . . . .
C20 C21 C26 C27 3.8(3) . . . .
C24 C25 C26 C21 -1.6(3) . . . .
C24 C25 C26 C27 177.2(2) . . . .
C21 C26 C27 C28 179.3(2) . . . .
C25 C26 C27 C28 0.5(3) . . . .
C21 C26 C27 C32 1.7(3) . . . .
C25 C26 C27 C32 -177.1(2) . . . .
C32 C27 C28 C29 2.1(3) . . . .
C26 C27 C28 C29 -175.5(2) . . . .
C27 C28 C29 C30 0.4(4) . . . .
C28 C29 C30 C31 -2.2(4) . . . .
C29 C30 C31 C32 1.4(4) . . . .
C30 C31 C32 C27 1.2(3) . . . .
C30 C31 C32 C33 -178.9(2) . . . .
C28 C27 C32 C31 -2.8(3) . . . .
C26 C27 C32 C31 174.75(19) . . . .
C28 C27 C32 C33 177.3(2) . . . .
C26 C27 C32 C33 -5.1(3) . . . .
N5 N4 C33 C20 -178.34(18) . . . .
Co1 N4 C33 C20 3.2(2) . . . .
N5 N4 C33 C32 0.7(3) . . . .
Co1 N4 C33 C32 -177.82(17) . . . .
O2 C20 C33 N4 1.2(3) . . . .
C21 C20 C33 N4 -178.75(18) . . . .
O2 C20 C33 C32 -177.90(19) . . . .
C21 C20 C33 C32 2.2(3) . . . .
C31 C32 C33 N4 4.4(3) . . . .
C27 C32 C33 N4 -175.7(2) . . . .
C31 C32 C33 C20 -176.7(2) . . . .
C27 C32 C33 C20 3.2(3) . . . .
C38 N6 C34 N5 177.5(2) . . . .
Co1 N6 C34 N5 -0.2(2) . . . .
C38 N6 C34 C35 -1.1(3) . . . .
Co1 N6 C34 C35 -178.77(18) . . . .
N4 N5 C34 N6 -0.4(3) . . . .
N4 N5 C34 C35 178.2(2) . . . .
N6 C34 C35 C36 2.0(4) . . . .
N5 C34 C35 C36 -176.6(2) . . . .
C34 C35 C36 C37 -2.1(4) . . . .
C35 C36 C37 C38 1.4(4) . . . .
C34 N6 C38 C37 0.4(3) . . . .
Co1 N6 C38 C37 177.43(17) . . . .
C36 C37 C38 N6 -0.5(4) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339004
