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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/7/23/45/7234542.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_7234542
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                 120.899(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.2693(9)
_cell_length_b                   17.2515(7)
_cell_length_c                   19.1030(8)
_cell_measurement_reflns_used    7719
_cell_measurement_temperature    325(2)
_cell_measurement_theta_max      64.35
_cell_measurement_theta_min      3.53
_cell_volume                     6014.6(5)
_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      325(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0574
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_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            35226
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.293
_diffrn_reflns_theta_max         67.293
_diffrn_reflns_theta_min         3.525
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_exptl_absorpt_coefficient_mu    4.852
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.448
_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         0.169
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0566
_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)+(0.0368P)²+4.5436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0935
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4114
_reflns_number_total             5341
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-455.cif
_cod_data_source_block           d1570
_cod_original_cell_volume        6014.6(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7234542
_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   0.444
_shelx_estimated_absorpt_t_max   0.571
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 0.30419(2) 0.47169(2) 0.39287(2) 0.04574(12) Uani 1 1 d . . . . .
O1 O 0.25857(9) 0.52254(9) 0.45528(11) 0.0593(4) Uani 1 1 d . . . . .
O2 O 0.35874(9) 0.39043(9) 0.48168(9) 0.0552(4) Uani 1 1 d . . . . .
N1 N 0.36914(10) 0.55840(10) 0.44186(11) 0.0444(4) Uani 1 1 d . . . . .
N2 N 0.42577(10) 0.56713(10) 0.43343(11) 0.0483(5) Uani 1 1 d . . . . .
N3 N 0.37727(10) 0.45376(10) 0.35533(11) 0.0488(5) Uani 1 1 d . . . . .
N4 N 0.23938(10) 0.38584(10) 0.34383(11) 0.0447(4) Uani 1 1 d . . . . .
N5 N 0.17849(11) 0.39360(11) 0.27317(12) 0.0547(5) Uani 1 1 d . . . . .
N6 N 0.22653(11) 0.51966(11) 0.28762(13) 0.0530(5) Uani 1 1 d . . . . .
C1 C 0.29384(13) 0.58357(12) 0.49179(14) 0.0476(5) Uani 1 1 d . . . . .
C2 C 0.27249(14) 0.62785(13) 0.54154(15) 0.0513(6) Uani 1 1 d . . . . .
C3 C 0.21151(16) 0.60490(15) 0.54527(19) 0.0692(8) Uani 1 1 d . . . . .
H3A H 0.1847 0.5618 0.5160 0.083 Uiso 1 1 calc R U . . .
C4 C 0.19072(18) 0.64564(17) 0.5920(2) 0.0787(9) Uani 1 1 d . . . . .
H4A H 0.1501 0.6302 0.5946 0.094 Uiso 1 1 calc R U . . .
C5 C 0.2307(2) 0.70946(18) 0.6349(2) 0.0803(9) Uani 1 1 d . . . . .
H5A H 0.2168 0.7369 0.6667 0.096 Uiso 1 1 calc R U . . .
C6 C 0.29020(17) 0.73328(16) 0.63168(17) 0.0692(8) Uani 1 1 d . . . . .
H6A H 0.3162 0.7767 0.6613 0.083 Uiso 1 1 calc R U . . .
C7 C 0.31303(14) 0.69347(13) 0.58447(14) 0.0538(6) Uani 1 1 d . . . . .
C8 C 0.37571(14) 0.71847(14) 0.57881(15) 0.0564(6) Uani 1 1 d . . . . .
C9 C 0.41745(18) 0.78288(17) 0.62290(19) 0.0814(9) Uani 1 1 d . . . . .
H9A H 0.4059 0.8085 0.6577 0.098 Uiso 1 1 calc R U . . .
C10 C 0.4744(2) 0.8089(2) 0.6162(2) 0.1010(12) Uani 1 1 d . . . . .
H10A H 0.5017 0.8514 0.6466 0.121 Uiso 1 1 calc R U . . .
C11 C 0.49186(19) 0.77212(18) 0.5640(2) 0.0917(11) Uani 1 1 d . . . . .
H11A H 0.5298 0.7910 0.5580 0.110 Uiso 1 1 calc R U . . .
C12 C 0.45322(15) 0.70771(15) 0.52084(18) 0.0683(8) Uani 1 1 d . . . . .
H12A H 0.4657 0.6831 0.4863 0.082 Uiso 1 1 calc R U . . .
C13 C 0.39525(13) 0.67852(13) 0.52809(14) 0.0517(6) Uani 1 1 d . . . . .
C14 C 0.35437(12) 0.60906(12) 0.48657(13) 0.0453(5) Uani 1 1 d . . . . .
C15 C 0.43088(12) 0.50724(12) 0.38832(13) 0.0446(5) Uani 1 1 d . . . . .
C16 C 0.49167(13) 0.50383(14) 0.37951(14) 0.0513(6) Uani 1 1 d . . . . .
H16A H 0.5283 0.5411 0.4032 0.062 Uiso 1 1 calc R U . . .
C17 C 0.49633(14) 0.44463(16) 0.33534(16) 0.0609(7) Uani 1 1 d . . . . .
H17A H 0.5369 0.4406 0.3293 0.073 Uiso 1 1 calc R U . . .
C18 C 0.44073(15) 0.39058(15) 0.29957(16) 0.0658(7) Uani 1 1 d . . . . .
H18A H 0.4427 0.3507 0.2680 0.079 Uiso 1 1 calc R U . . .
C19 C 0.38253(15) 0.39679(14) 0.31137(16) 0.0606(7) Uani 1 1 d . . . . .
H19A H 0.3454 0.3600 0.2879 0.073 Uiso 1 1 calc R U . . .
C20 C 0.32688(12) 0.32510(12) 0.45962(13) 0.0448(5) Uani 1 1 d . . . . .
C21 C 0.35905(12) 0.25720(12) 0.51141(13) 0.0450(5) Uani 1 1 d . . . . .
C22 C 0.42754(14) 0.26324(15) 0.58258(15) 0.0605(7) Uani 1 1 d . . . . .
H22A H 0.4528 0.3100 0.5956 0.073 Uiso 1 1 calc R U . . .
C23 C 0.45780(15) 0.20091(17) 0.63332(17) 0.0735(8) Uani 1 1 d . . . . .
H23A H 0.5040 0.2048 0.6799 0.088 Uiso 1 1 calc R U . . .
C24 C 0.41918(16) 0.13219(16) 0.61481(17) 0.0723(8) Uani 1 1 d . . . . .
H24A H 0.4392 0.0902 0.6501 0.087 Uiso 1 1 calc R U . . .
C25 C 0.35203(14) 0.12488(14) 0.54540(15) 0.0595(7) Uani 1 1 d . . . . .
H25A H 0.3270 0.0780 0.5343 0.071 Uiso 1 1 calc R U . . .
C26 C 0.32019(12) 0.18690(12) 0.49068(13) 0.0447(5) Uani 1 1 d . . . . .
C27 C 0.24979(12) 0.17989(12) 0.41411(13) 0.0440(5) Uani 1 1 d . . . . .
C28 C 0.21118(14) 0.10965(14) 0.39162(16) 0.0580(6) Uani 1 1 d . . . . .
H28A H 0.2291 0.0681 0.4277 0.070 Uiso 1 1 calc R U . . .
C29 C 0.14788(15) 0.10063(15) 0.31809(17) 0.0681(7) Uani 1 1 d . . . . .
H29A H 0.1230 0.0536 0.3049 0.082 Uiso 1 1 calc R U . . .
C30 C 0.12108(15) 0.16096(15) 0.26383(17) 0.0692(8) Uani 1 1 d . . . . .
H30A H 0.0789 0.1542 0.2131 0.083 Uiso 1 1 calc R U . . .
C31 C 0.15620(13) 0.23150(14) 0.28385(15) 0.0569(6) Uani 1 1 d . . . . .
H31A H 0.1368 0.2721 0.2466 0.068 Uiso 1 1 calc R U . . .
C32 C 0.22065(12) 0.24352(12) 0.35928(13) 0.0440(5) Uani 1 1 d . . . . .
C33 C 0.25945(12) 0.31680(12) 0.38406(13) 0.0423(5) Uani 1 1 d . . . . .
C34 C 0.17241(13) 0.46835(13) 0.24327(15) 0.0517(6) Uani 1 1 d . . . . .
C35 C 0.11255(16) 0.48757(16) 0.16815(17) 0.0708(8) Uani 1 1 d . . . . .
H35A H 0.0753 0.4518 0.1390 0.085 Uiso 1 1 calc R U . . .
C36 C 0.10913(19) 0.56019(19) 0.13741(19) 0.0806(9) Uani 1 1 d . . . . .
H36A H 0.0700 0.5739 0.0864 0.097 Uiso 1 1 calc R U . . .
C37 C 0.16397(18) 0.61268(18) 0.1824(2) 0.0791(9) Uani 1 1 d . . . . .
H37A H 0.1621 0.6625 0.1629 0.095 Uiso 1 1 calc R U . . .
C38 C 0.22117(16) 0.59027(15) 0.25620(19) 0.0684(8) Uani 1 1 d . . . . .
H38A H 0.2583 0.6259 0.2862 0.082 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 179.75(10) . .
N4 Co1 N6 79.24(8) . .
N1 Co1 N6 100.51(7) . .
N4 Co1 O2 80.45(7) . .
N1 Co1 O2 99.79(7) . .
N6 Co1 O2 159.69(7) . .
N4 Co1 N3 101.43(8) . .
N1 Co1 N3 78.60(8) . .
N6 Co1 N3 95.38(8) . .
O2 Co1 N3 88.72(7) . .
N4 Co1 O1 100.19(7) . .
N1 Co1 O1 79.80(7) . .
N6 Co1 O1 90.81(8) . .
O2 Co1 O1 92.67(7) . .
N3 Co1 O1 158.27(7) . .
C1 O1 Co1 110.25(15) . .
C20 O2 Co1 110.78(14) . .
N2 N1 C14 121.80(18) . .
N2 N1 Co1 120.58(14) . .
C14 N1 Co1 117.61(15) . .
N1 N2 C15 111.31(18) . .
C19 N3 C15 118.4(2) . .
C19 N3 Co1 131.12(17) . .
C15 N3 Co1 110.27(15) . .
N5 N4 C33 121.84(18) . .
N5 N4 Co1 120.54(14) . .
C33 N4 Co1 117.62(14) . .
N4 N5 C34 110.61(19) . .
C38 N6 C34 117.8(2) . .
C38 N6 Co1 131.35(19) . .
C34 N6 Co1 110.81(14) . .
O1 C1 C14 121.4(2) . .
O1 C1 C2 119.8(2) . .
C14 C1 C2 118.8(2) . .
C3 C2 C7 120.5(2) . .
C3 C2 C1 119.5(2) . .
C7 C2 C1 119.9(2) . .
C4 C3 C2 120.4(3) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.8 . .
C3 C4 C5 119.3(3) . .
C3 C4 H4A 120.4 . .
C5 C4 H4A 120.4 . .
C6 C5 C4 121.3(3) . .
C6 C5 H5A 119.4 . .
C4 C5 H5A 119.4 . .
C5 C6 C7 121.2(3) . .
C5 C6 H6A 119.4 . .
C7 C6 H6A 119.4 . .
C6 C7 C2 117.3(2) . .
C6 C7 C8 122.3(2) . .
C2 C7 C8 120.4(2) . .
C9 C8 C13 118.7(2) . .
C9 C8 C7 120.8(2) . .
C13 C8 C7 120.6(2) . .
C10 C9 C8 121.7(3) . .
C10 C9 H9A 119.1 . .
C8 C9 H9A 119.1 . .
C9 C10 C11 119.9(3) . .
C9 C10 H10A 120.0 . .
C11 C10 H10A 120.0 . .
C12 C11 C10 120.2(3) . .
C12 C11 H11A 119.9 . .
C10 C11 H11A 119.9 . .
C11 C12 C13 121.1(3) . .
C11 C12 H12A 119.5 . .
C13 C12 H12A 119.5 . .
C12 C13 C8 118.4(2) . .
C12 C13 C14 123.5(2) . .
C8 C13 C14 118.1(2) . .
N1 C14 C1 110.84(19) . .
N1 C14 C13 127.1(2) . .
C1 C14 C13 122.0(2) . .
N3 C15 N2 119.0(2) . .
N3 C15 C16 122.2(2) . .
N2 C15 C16 118.9(2) . .
C17 C16 C15 118.4(2) . .
C17 C16 H16A 120.8 . .
C15 C16 H16A 120.8 . .
C16 C17 C18 119.8(2) . .
C16 C17 H17A 120.1 . .
C18 C17 H17A 120.1 . .
C19 C18 C17 118.8(2) . .
C19 C18 H18A 120.6 . .
C17 C18 H18A 120.6 . .
N3 C19 C18 122.4(2) . .
N3 C19 H19A 118.8 . .
C18 C19 H19A 118.8 . .
O2 C20 C33 120.8(2) . .
O2 C20 C21 120.2(2) . .
C33 C20 C21 118.94(19) . .
C22 C21 C26 120.5(2) . .
C22 C21 C20 119.5(2) . .
C26 C21 C20 119.95(19) . .
C23 C22 C21 120.5(2) . .
C23 C22 H22A 119.7 . .
C21 C22 H22A 119.7 . .
C22 C23 C24 119.5(3) . .
C22 C23 H23A 120.3 . .
C24 C23 H23A 120.3 . .
C25 C24 C23 121.0(2) . .
C25 C24 H24A 119.5 . .
C23 C24 H24A 119.5 . .
C24 C25 C26 121.1(2) . .
C24 C25 H25A 119.5 . .
C26 C25 H25A 119.5 . .
C25 C26 C21 117.3(2) . .
C25 C26 C27 122.4(2) . .
C21 C26 C27 120.3(2) . .
C28 C27 C32 118.5(2) . .
C28 C27 C26 121.0(2) . .
C32 C27 C26 120.49(19) . .
C29 C28 C27 121.8(2) . .
C29 C28 H28A 119.1 . .
C27 C28 H28A 119.1 . .
C28 C29 C30 119.9(2) . .
C28 C29 H29A 120.0 . .
C30 C29 H29A 120.0 . .
C29 C30 C31 120.4(2) . .
C29 C30 H30A 119.8 . .
C31 C30 H30A 119.8 . .
C30 C31 C32 121.4(2) . .
C30 C31 H31A 119.3 . .
C32 C31 H31A 119.3 . .
C31 C32 C27 118.0(2) . .
C31 C32 C33 123.8(2) . .
C27 C32 C33 118.24(19) . .
N4 C33 C20 110.13(18) . .
N4 C33 C32 128.13(19) . .
C20 C33 C32 121.72(19) . .
N6 C34 C35 121.8(2) . .
N6 C34 N5 118.7(2) . .
C35 C34 N5 119.4(2) . .
C36 C35 C34 118.8(3) . .
C36 C35 H35A 120.6 . .
C34 C35 H35A 120.6 . .
C35 C36 C37 119.6(3) . .
C35 C36 H36A 120.2 . .
C37 C36 H36A 120.2 . .
C38 C37 C36 118.7(3) . .
C38 C37 H37A 120.6 . .
C36 C37 H37A 120.6 . .
N6 C38 C37 123.2(3) . .
N6 C38 H38A 118.4 . .
C37 C38 H38A 118.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N4 1.9091(18) .
Co1 N1 1.9221(18) .
Co1 N6 2.011(2) .
Co1 O2 2.0416(16) .
Co1 N3 2.042(2) .
Co1 O1 2.0786(17) .
O1 C1 1.273(3) .
O2 C20 1.270(2) .
N1 N2 1.303(3) .
N1 C14 1.367(3) .
N2 C15 1.385(3) .
N3 C19 1.334(3) .
N3 C15 1.346(3) .
N4 N5 1.312(3) .
N4 C33 1.362(3) .
N5 C34 1.389(3) .
N6 C38 1.337(3) .
N6 C34 1.351(3) .
C1 C14 1.412(3) .
C1 C2 1.462(3) .
C2 C3 1.392(4) .
C2 C7 1.404(3) .
C3 C4 1.376(4) .
C3 H3A 0.9300 .
C4 C5 1.375(4) .
C4 H4A 0.9300 .
C5 C6 1.362(4) .
C5 H5A 0.9300 .
C6 C7 1.404(3) .
C6 H6A 0.9300 .
C7 C8 1.457(4) .
C8 C9 1.402(4) .
C8 C13 1.414(3) .
C9 C10 1.359(4) .
C9 H9A 0.9300 .
C10 C11 1.384(4) .
C10 H10A 0.9300 .
C11 C12 1.376(4) .
C11 H11A 0.9300 .
C12 C13 1.403(3) .
C12 H12A 0.9300 .
C13 C14 1.454(3) .
C15 C16 1.388(3) .
C16 C17 1.360(3) .
C16 H16A 0.9300 .
C17 C18 1.380(4) .
C17 H17A 0.9300 .
C18 C19 1.371(4) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
C20 C33 1.427(3) .
C20 C21 1.457(3) .
C21 C22 1.395(3) .
C21 C26 1.405(3) .
C22 C23 1.367(4) .
C22 H22A 0.9300 .
C23 C24 1.381(4) .
C23 H23A 0.9300 .
C24 C25 1.367(4) .
C24 H24A 0.9300 .
C25 C26 1.403(3) .
C25 H25A 0.9300 .
C26 C27 1.465(3) .
C27 C28 1.402(3) .
C27 C32 1.421(3) .
C28 C29 1.367(4) .
C28 H28A 0.9300 .
C29 C30 1.370(4) .
C29 H29A 0.9300 .
C30 C31 1.375(3) .
C30 H30A 0.9300 .
C31 C32 1.403(3) .
C31 H31A 0.9300 .
C32 C33 1.450(3) .
C34 C35 1.383(3) .
C35 C36 1.369(4) .
C35 H35A 0.9300 .
C36 C37 1.375(4) .
C36 H36A 0.9300 .
C37 C38 1.362(4) .
C37 H37A 0.9300 .
C38 H38A 0.9300 .
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 177.68(18) . . . .
Co1 N1 N2 C15 -1.1(2) . . . .
C33 N4 N5 C34 -177.2(2) . . . .
Co1 N4 N5 C34 1.6(3) . . . .
Co1 O1 C1 C14 0.5(3) . . . .
Co1 O1 C1 C2 -178.38(16) . . . .
O1 C1 C2 C3 -3.1(3) . . . .
C14 C1 C2 C3 178.0(2) . . . .
O1 C1 C2 C7 177.5(2) . . . .
C14 C1 C2 C7 -1.4(3) . . . .
C7 C2 C3 C4 -0.9(4) . . . .
C1 C2 C3 C4 179.7(2) . . . .
C2 C3 C4 C5 0.2(4) . . . .
C3 C4 C5 C6 0.3(5) . . . .
C4 C5 C6 C7 -0.1(5) . . . .
C5 C6 C7 C2 -0.6(4) . . . .
C5 C6 C7 C8 178.9(3) . . . .
C3 C2 C7 C6 1.1(4) . . . .
C1 C2 C7 C6 -179.5(2) . . . .
C3 C2 C7 C8 -178.5(2) . . . .
C1 C2 C7 C8 0.9(3) . . . .
C6 C7 C8 C9 1.9(4) . . . .
C2 C7 C8 C9 -178.6(3) . . . .
C6 C7 C8 C13 -177.5(2) . . . .
C2 C7 C8 C13 2.0(4) . . . .
C13 C8 C9 C10 2.0(5) . . . .
C7 C8 C9 C10 -177.5(3) . . . .
C8 C9 C10 C11 0.8(6) . . . .
C9 C10 C11 C12 -2.1(6) . . . .
C10 C11 C12 C13 0.6(5) . . . .
C11 C12 C13 C8 2.1(4) . . . .
C11 C12 C13 C14 -177.5(3) . . . .
C9 C8 C13 C12 -3.4(4) . . . .
C7 C8 C13 C12 176.1(2) . . . .
C9 C8 C13 C14 176.3(2) . . . .
C7 C8 C13 C14 -4.2(3) . . . .
N2 N1 C14 C1 -175.24(18) . . . .
Co1 N1 C14 C1 3.6(2) . . . .
N2 N1 C14 C13 1.8(3) . . . .
Co1 N1 C14 C13 -179.34(18) . . . .
O1 C1 C14 N1 -2.6(3) . . . .
C2 C1 C14 N1 176.29(19) . . . .
O1 C1 C14 C13 -179.8(2) . . . .
C2 C1 C14 C13 -1.0(3) . . . .
C12 C13 C14 N1 6.6(4) . . . .
C8 C13 C14 N1 -173.0(2) . . . .
C12 C13 C14 C1 -176.6(2) . . . .
C8 C13 C14 C1 3.8(3) . . . .
C19 N3 C15 N2 179.4(2) . . . .
Co1 N3 C15 N2 -5.8(2) . . . .
C19 N3 C15 C16 -1.5(3) . . . .
Co1 N3 C15 C16 173.36(17) . . . .
N1 N2 C15 N3 4.7(3) . . . .
N1 N2 C15 C16 -174.44(19) . . . .
N3 C15 C16 C17 0.6(3) . . . .
N2 C15 C16 C17 179.8(2) . . . .
C15 C16 C17 C18 1.0(4) . . . .
C16 C17 C18 C19 -1.7(4) . . . .
C15 N3 C19 C18 0.7(4) . . . .
Co1 N3 C19 C18 -172.83(19) . . . .
C17 C18 C19 N3 0.9(4) . . . .
Co1 O2 C20 C33 -3.9(3) . . . .
Co1 O2 C20 C21 175.93(16) . . . .
O2 C20 C21 C22 -4.5(3) . . . .
C33 C20 C21 C22 175.4(2) . . . .
O2 C20 C21 C26 173.8(2) . . . .
C33 C20 C21 C26 -6.4(3) . . . .
C26 C21 C22 C23 -0.2(4) . . . .
C20 C21 C22 C23 178.1(2) . . . .
C21 C22 C23 C24 -1.7(5) . . . .
C22 C23 C24 C25 1.8(5) . . . .
C23 C24 C25 C26 0.1(5) . . . .
C24 C25 C26 C21 -1.9(4) . . . .
C24 C25 C26 C27 177.3(2) . . . .
C22 C21 C26 C25 1.9(3) . . . .
C20 C21 C26 C25 -176.3(2) . . . .
C22 C21 C26 C27 -177.3(2) . . . .
C20 C21 C26 C27 4.5(3) . . . .
C25 C26 C27 C28 -0.7(3) . . . .
C21 C26 C27 C28 178.5(2) . . . .
C25 C26 C27 C32 -178.0(2) . . . .
C21 C26 C27 C32 1.2(3) . . . .
C32 C27 C28 C29 1.7(4) . . . .
C26 C27 C28 C29 -175.7(2) . . . .
C27 C28 C29 C30 0.7(4) . . . .
C28 C29 C30 C31 -2.1(5) . . . .
C29 C30 C31 C32 1.0(4) . . . .
C30 C31 C32 C27 1.4(4) . . . .
C30 C31 C32 C33 -179.2(2) . . . .
C28 C27 C32 C31 -2.7(3) . . . .
C26 C27 C32 C31 174.7(2) . . . .
C28 C27 C32 C33 177.9(2) . . . .
C26 C27 C32 C33 -4.7(3) . . . .
N5 N4 C33 C20 -178.89(19) . . . .
Co1 N4 C33 C20 2.3(2) . . . .
N5 N4 C33 C32 -0.2(3) . . . .
Co1 N4 C33 C32 -179.07(18) . . . .
O2 C20 C33 N4 1.3(3) . . . .
C21 C20 C33 N4 -178.51(19) . . . .
O2 C20 C33 C32 -177.4(2) . . . .
C21 C20 C33 C32 2.7(3) . . . .
C31 C32 C33 N4 4.9(4) . . . .
C27 C32 C33 N4 -175.7(2) . . . .
C31 C32 C33 C20 -176.6(2) . . . .
C27 C32 C33 C20 2.8(3) . . . .
C38 N6 C34 C35 -0.8(4) . . . .
Co1 N6 C34 C35 -180.0(2) . . . .
C38 N6 C34 N5 177.2(2) . . . .
Co1 N6 C34 N5 -1.9(3) . . . .
N4 N5 C34 N6 0.4(3) . . . .
N4 N5 C34 C35 178.4(2) . . . .
N6 C34 C35 C36 1.4(4) . . . .
N5 C34 C35 C36 -176.6(3) . . . .
C34 C35 C36 C37 -1.6(4) . . . .
C35 C36 C37 C38 1.1(5) . . . .
C34 N6 C38 C37 0.4(4) . . . .
Co1 N6 C38 C37 179.3(2) . . . .
C36 C37 C38 N6 -0.5(5) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339004
