#------------------------------------------------------------------------------
#$Date: 2025-08-21 16:09:30 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301850 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/58/7045867.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_7045867
loop_
_publ_author_name
'Eskandari, Arvin'
'Kundu, Arunangshu'
'Lu, Chunxin'
'Ghosh, Sushobhan'
'Suntharalingam, Kogularamanan'
_publ_section_title
;
 Synthesis, characterization, and cytotoxic properties of mono- and
 di-nuclear cobalt(ii)-polypyridyl complexes.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5755
_journal_page_last               5763
_journal_paper_doi               10.1039/c8dt00577j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C58 H44 Co2 N22 O12'
_chemical_formula_sum            'C58 H44 Co2 N22 O12'
_chemical_formula_weight         1359.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-03-13
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.02.02 svn.r3481 for OlexSys, GUI svn.r5470)
;
_audit_update_record
;
2018-03-13 deposited with the CCDC.
2018-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                106.656(8)
_cell_angle_beta                 99.420(8)
_cell_angle_gamma                101.815(8)
_cell_formula_units_Z            1
_cell_length_a                   7.7180(12)
_cell_length_b                   14.973(2)
_cell_length_c                   15.659(2)
_cell_measurement_reflns_used    4912
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      2.34
_cell_volume                     1648.5(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20597
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.796
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5761
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0942P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1562
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4141
_reflns_number_total             5761
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00577j2.cif
_cod_data_source_block           sg8a_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7045866--7045867.cif.'
_cod_database_code               7045867
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 C2, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, Co1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C26(H26), C29(H29), C24(H24), C20(H20), C1(H1), C19(H19),
 C15(H15), C18(H18), C7(H7), C12(H12), C5(H5), C25(H25), C6(H6), C14(H14),
 C13(H13), C28(H28), C2(H2), C3(H3)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.47051(6) 0.13710(3) 0.29580(3) 0.03629(19) Uani 1 1 d . U
C22 C 0.8650(5) -0.0213(3) 0.3005(3) 0.0570(10) Uani 1 1 d . .
H22 H 0.9498 -0.0449 0.2711 0.068 Uiso 1 1 calc R .
N1 N 0.6511(4) 0.05528(19) 0.33306(17) 0.0408(7) Uani 1 1 d . .
C23 C 0.8212(6) -0.0351(3) 0.3768(3) 0.0664(12) Uani 1 1 d . .
H23 H 0.8701 -0.0697 0.4107 0.080 Uiso 1 1 calc R .
C26 C 0.9745(5) 0.3655(3) 0.4656(3) 0.0583(10) Uani 1 1 d . .
H26 H 1.0904 0.3650 0.4933 0.070 Uiso 1 1 calc R .
C29 C 0.6370(6) 0.3562(3) 0.3819(3) 0.0751(14) Uani 1 1 d . .
H29 H 0.5206 0.3547 0.3529 0.090 Uiso 1 1 calc R .
C24 C 0.6893(5) 0.0127(3) 0.3940(2) 0.0532(9) Uani 1 1 d . .
H24 H 0.6340 0.0148 0.4428 0.064 Uiso 1 1 calc R .
C9 C 0.3694(5) 0.2199(2) -0.0292(2) 0.0416(8) Uani 1 1 d . .
H9A H 0.2558 0.2170 -0.0684 0.050 Uiso 1 1 calc R .
H9B H 0.4080 0.1632 -0.0581 0.050 Uiso 1 1 calc R .
O1 O 0.2958(4) 0.1872(2) 0.37508(19) 0.0705(8) Uani 1 1 d . U
C20 C 0.8416(4) 0.0428(2) 0.1317(2) 0.0452(8) Uani 1 1 d . .
H20 H 0.9304 0.0100 0.1380 0.054 Uiso 1 1 calc R .
N6 N 0.5483(4) 0.3858(2) 0.0534(2) 0.0462(7) Uani 1 1 d . .
C1 C 0.6463(8) 0.5479(4) 0.2092(3) 0.0864(15) Uani 1 1 d . .
H1 H 0.5638 0.4991 0.2187 0.104 Uiso 1 1 calc R .
N8 N 0.8279(6) 0.6302(3) 0.1423(4) 0.1034(15) Uani 1 1 d . .
N5 N 0.3378(3) 0.21708(18) 0.05865(17) 0.0368(6) Uani 1 1 d . .
N3 N 0.6128(3) 0.10878(17) 0.19028(17) 0.0343(6) Uani 1 1 d . .
O2 O 0.1959(5) 0.1863(3) 0.4929(2) 0.0987(11) Uani 1 1 d . .
C17 C 0.5763(4) 0.1382(2) 0.1164(2) 0.0342(7) Uani 1 1 d . .
C10 C 0.4277(4) 0.1862(2) 0.1225(2) 0.0339(7) Uani 1 1 d . .
N9 N 0.6760(4) 0.2725(2) 0.37530(18) 0.0463(7) Uani 1 1 d . .
N7 N 0.7088(5) 0.5439(3) 0.1349(3) 0.0762(11) Uani 1 1 d . .
N4 N 0.3653(3) 0.20213(18) 0.19791(17) 0.0369(6) Uani 1 1 d . .
C19 C 0.8062(5) 0.0741(3) 0.0578(2) 0.0512(9) Uani 1 1 d . .
H19 H 0.8724 0.0626 0.0131 0.061 Uiso 1 1 calc R .
C8 C 0.5120(4) 0.3096(2) -0.0218(2) 0.0407(8) Uani 1 1 d . .
N10 N 0.2895(5) 0.1585(3) 0.4404(2) 0.0647(9) Uani 1 1 d . .
O5 O 0.0939(4) -0.1269(2) 0.1385(3) 0.0967(11) Uani 1 1 d . .
N11 N 0.2423(4) -0.0674(2) 0.1789(2) 0.0473(7) Uani 1 1 d . .
O6 O 0.3854(4) -0.08907(19) 0.16692(19) 0.0678(8) Uani 1 1 d . .
C15 C 0.1223(5) 0.2819(3) 0.2420(2) 0.0513(9) Uani 1 1 d . .
H15 H 0.1309 0.2740 0.2992 0.062 Uiso 1 1 calc R .
O4 O 0.2438(3) 0.01391(17) 0.22652(18) 0.0551(7) Uani 1 1 d . .
C18 C 0.6728(5) 0.1225(2) 0.0493(2) 0.0465(9) Uani 1 1 d . .
H18 H 0.6488 0.1438 -0.0005 0.056 Uiso 1 1 calc R .
C7 C 0.5937(6) 0.3091(3) -0.0943(3) 0.0684(12) Uani 1 1 d . .
H7 H 0.5654 0.2540 -0.1457 0.082 Uiso 1 1 calc R .
C27 C 0.9333(5) 0.4529(2) 0.4737(2) 0.0504(9) Uani 1 1 d . .
C12 C 0.0881(5) 0.3030(3) 0.0653(3) 0.0511(9) Uani 1 1 d . .
H12 H 0.0753 0.3086 0.0071 0.061 Uiso 1 1 calc R .
O3 O 0.3749(7) 0.1009(4) 0.4498(3) 0.1460(19) Uani 1 1 d . .
C5 C 0.7530(6) 0.4709(4) -0.0146(4) 0.0762(14) Uani 1 1 d . .
H5 H 0.8327 0.5283 -0.0109 0.091 Uiso 1 1 calc R .
N2 N 0.7601(3) 0.03402(18) 0.27522(18) 0.0389(6) Uani 1 1 d . .
C4 C 0.6701(5) 0.4660(3) 0.0557(3) 0.0574(10) Uani 1 1 d . .
C25 C 0.8458(5) 0.2792(3) 0.4171(3) 0.0566(10) Uani 1 1 d . .
H25 H 0.8792 0.2221 0.4131 0.068 Uiso 1 1 calc R .
C6 C 0.7176(7) 0.3921(4) -0.0883(4) 0.0891(16) Uani 1 1 d . .
H6 H 0.7767 0.3934 -0.1353 0.107 Uiso 1 1 calc R .
C16 C 0.2307(4) 0.2486(2) 0.1852(2) 0.0377(7) Uani 1 1 d . .
C21 C 0.7388(4) 0.0624(2) 0.1966(2) 0.0358(7) Uani 1 1 d . .
C14 C -0.0003(5) 0.3277(3) 0.2098(3) 0.0635(11) Uani 1 1 d . .
H14 H -0.0743 0.3520 0.2467 0.076 Uiso 1 1 calc R .
C13 C -0.0151(5) 0.3379(3) 0.1237(3) 0.0627(11) Uani 1 1 d . .
H13 H -0.0980 0.3697 0.1051 0.075 Uiso 1 1 calc R .
C11 C 0.2123(4) 0.2587(2) 0.0980(2) 0.0393(8) Uani 1 1 d . .
C28 C 0.7587(6) 0.4453(3) 0.4292(3) 0.0822(15) Uani 1 1 d . .
H28 H 0.7223 0.5012 0.4311 0.099 Uiso 1 1 calc R .
C2 C 0.7318(10) 0.6422(4) 0.2711(5) 0.120(2) Uani 1 1 d . U
H2 H 0.7194 0.6679 0.3306 0.144 Uiso 1 1 calc R .
C3 C 0.8333(10) 0.6866(5) 0.2272(5) 0.125(2) Uani 1 1 d . U
H3 H 0.9019 0.7507 0.2527 0.151 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'
Co Co 0.3494 0.9721 '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_3
N1 Co1 N9 90.79(10) .
N1 Co1 N4 148.18(10) .
O1 Co1 N1 123.40(11) .
O1 Co1 N3 162.43(11) .
O1 Co1 N9 87.40(11) .
O1 Co1 N4 88.41(11) .
O1 Co1 O4 84.90(11) .
N3 Co1 N1 74.16(10) .
N3 Co1 N9 92.19(10) .
N3 Co1 N4 74.03(10) .
N3 Co1 O4 94.67(10) .
N4 Co1 N9 91.15(10) .
O4 Co1 N1 94.78(10) .
O4 Co1 N9 172.14(10) .
O4 Co1 N4 87.04(10) .
C23 C22 H22 126.8 .
C23 C22 N2 106.4(3) .
N2 C22 H22 126.8 .
C24 N1 Co1 140.9(2) .
C24 N1 N2 104.6(3) .
N2 N1 Co1 114.36(18) .
C22 C23 H23 127.1 .
C22 C23 C24 105.8(3) .
C24 C23 H23 127.1 .
C27 C26 H26 119.6 .
C25 C26 H26 119.6 .
C25 C26 C27 120.8(3) .
N9 C29 H29 118.0 .
N9 C29 C28 123.9(4) .
C28 C29 H29 118.0 .
N1 C24 C23 111.8(3) .
N1 C24 H24 124.1 .
C23 C24 H24 124.1 .
H9A C9 H9B 107.8 .
N5 C9 H9A 109.0 .
N5 C9 H9B 109.0 .
N5 C9 C8 113.1(3) .
C8 C9 H9A 109.0 .
C8 C9 H9B 109.0 .
N10 O1 Co1 114.8(3) .
C19 C20 H20 121.4 .
C19 C20 C21 117.1(3) .
C21 C20 H20 121.4 .
C8 N6 C4 116.0(3) .
N7 C1 H1 127.4 .
N7 C1 C2 105.2(5) .
C2 C1 H1 127.4 .
C3 N8 N7 102.2(5) .
C10 N5 C9 130.6(3) .
C10 N5 C11 106.3(2) .
C11 N5 C9 122.7(3) .
C17 N3 Co1 121.1(2) .
C21 N3 Co1 119.4(2) .
C21 N3 C17 119.4(3) .
N3 C17 C10 110.1(3) .
N3 C17 C18 121.1(3) .
C18 C17 C10 128.8(3) .
N5 C10 C17 128.8(3) .
N4 C10 N5 112.4(3) .
N4 C10 C17 118.8(3) .
C29 N9 Co1 119.7(2) .
C29 N9 C25 115.4(3) .
C25 N9 Co1 124.9(2) .
C1 N7 N8 112.9(4) .
C1 N7 C4 127.6(4) .
C4 N7 N8 119.5(5) .
C10 N4 Co1 115.5(2) .
C10 N4 C16 106.3(3) .
C16 N4 Co1 137.7(2) .
C20 C19 H19 119.7 .
C20 C19 C18 120.6(3) .
C18 C19 H19 119.7 .
N6 C8 C9 117.7(3) .
N6 C8 C7 123.4(3) .
C7 C8 C9 118.8(3) .
O1 N10 O2 119.9(4) .
O3 N10 O1 118.1(4) .
O3 N10 O2 122.0(4) .
O5 N11 O6 119.7(3) .
O4 N11 O5 118.7(3) .
O4 N11 O6 121.5(3) .
C16 C15 H15 121.6 .
C16 C15 C14 116.8(3) .
C14 C15 H15 121.6 .
N11 O4 Co1 128.9(2) .
C17 C18 C19 118.5(3) .
C17 C18 H18 120.8 .
C19 C18 H18 120.8 .
C8 C7 H7 120.9 .
C6 C7 C8 118.3(4) .
C6 C7 H7 120.9 .
C26 C27 C27 122.4(4) 2_766
C28 C27 C26 114.8(3) .
C28 C27 C27 122.7(4) 2_766
C13 C12 H12 122.0 .
C13 C12 C11 116.0(3) .
C11 C12 H12 122.0 .
C4 C5 H5 120.5 .
C6 C5 H5 120.5 .
C6 C5 C4 119.1(4) .
C22 N2 C21 130.2(3) .
N1 N2 C22 111.3(3) .
N1 N2 C21 118.2(2) .
N6 C4 N7 115.4(4) .
N6 C4 C5 123.4(4) .
C5 C4 N7 121.2(4) .
C26 C25 H25 118.0 .
N9 C25 C26 124.0(3) .
N9 C25 H25 118.0 .
C7 C6 H6 120.1 .
C5 C6 C7 119.7(4) .
C5 C6 H6 120.1 .
N4 C16 C11 108.7(3) .
C15 C16 N4 130.5(3) .
C15 C16 C11 120.8(3) .
C20 C21 N2 123.0(3) .
N3 C21 C20 123.3(3) .
N3 C21 N2 113.7(3) .
C15 C14 H14 119.2 .
C13 C14 C15 121.5(4) .
C13 C14 H14 119.2 .
C12 C13 C14 122.4(3) .
C12 C13 H13 118.8 .
C14 C13 H13 118.8 .
N5 C11 C16 106.3(3) .
C12 C11 N5 131.4(3) .
C12 C11 C16 122.4(3) .
C29 C28 H28 119.4 .
C27 C28 C29 121.1(4) .
C27 C28 H28 119.4 .
C1 C2 H2 127.0 .
C3 C2 C1 106.1(6) .
C3 C2 H2 127.0 .
N8 C3 H3 123.2 .
C2 C3 N8 113.6(6) .
C2 C3 H3 123.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.151(3) .
Co1 O1 2.086(3) .
Co1 N3 2.121(3) .
Co1 N9 2.183(3) .
Co1 N4 2.175(2) .
Co1 O4 2.133(2) .
C22 H22 0.9300 .
C22 C23 1.353(5) .
C22 N2 1.362(4) .
N1 C24 1.318(4) .
N1 N2 1.351(4) .
C23 H23 0.9300 .
C23 C24 1.378(5) .
C26 H26 0.9300 .
C26 C27 1.386(5) .
C26 C25 1.378(5) .
C29 H29 0.9300 .
C29 N9 1.328(5) .
C29 C28 1.380(5) .
C24 H24 0.9300 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 N5 1.447(4) .
C9 C8 1.515(5) .
O1 N10 1.222(4) .
C20 H20 0.9300 .
C20 C19 1.376(5) .
C20 C21 1.392(4) .
N6 C8 1.326(4) .
N6 C4 1.353(5) .
C1 H1 0.9300 .
C1 N7 1.322(6) .
C1 C2 1.411(7) .
N8 N7 1.385(5) .
N8 C3 1.344(8) .
N5 C10 1.365(4) .
N5 C11 1.388(4) .
N3 C17 1.359(4) .
N3 C21 1.312(4) .
O2 N10 1.222(4) .
C17 C10 1.475(4) .
C17 C18 1.379(4) .
C10 N4 1.325(4) .
N9 C25 1.336(5) .
N7 C4 1.377(5) .
N4 C16 1.382(4) .
C19 H19 0.9300 .
C19 C18 1.385(5) .
C8 C7 1.385(5) .
N10 O3 1.213(5) .
O5 N11 1.236(4) .
N11 O6 1.241(4) .
N11 O4 1.228(3) .
C15 H15 0.9300 .
C15 C16 1.379(5) .
C15 C14 1.389(5) .
C18 H18 0.9300 .
C7 H7 0.9300 .
C7 C6 1.372(6) .
C27 C27 1.479(7) 2_766
C27 C28 1.377(5) .
C12 H12 0.9300 .
C12 C13 1.372(5) .
C12 C11 1.384(5) .
C5 H5 0.9300 .
C5 C4 1.372(6) .
C5 C6 1.335(7) .
N2 C21 1.409(4) .
C25 H25 0.9300 .
C6 H6 0.9300 .
C16 C11 1.404(4) .
C14 H14 0.9300 .
C14 C13 1.388(5) .
C13 H13 0.9300 .
C28 H28 0.9300 .
C2 H2 0.9300 .
C2 C3 1.324(9) .
C3 H3 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_4
Co1 N1 C24 C23 176.4(3) . .
Co1 N1 N2 C22 -177.3(2) . .
Co1 N1 N2 C21 -3.0(3) . .
Co1 O1 N10 O2 177.5(3) . .
Co1 O1 N10 O3 -4.0(6) . .
Co1 N3 C17 C10 -1.7(3) . .
Co1 N3 C17 C18 177.9(2) . .
Co1 N3 C21 C20 -178.4(2) . .
Co1 N3 C21 N2 1.7(3) . .
Co1 N9 C25 C26 178.8(3) . .
Co1 N4 C16 C15 9.4(6) . .
Co1 N4 C16 C11 -169.9(2) . .
C22 C23 C24 N1 -0.4(5) . .
C22 N2 C21 C20 -5.9(5) . .
C22 N2 C21 N3 174.0(3) . .
N1 N2 C21 C20 -178.9(3) . .
N1 N2 C21 N3 1.0(4) . .
C23 C22 N2 N1 -0.2(4) . .
C23 C22 N2 C21 -173.6(3) . .
C26 C27 C28 C29 0.9(7) . .
C29 N9 C25 C26 1.1(6) . .
C24 N1 N2 C22 0.0(4) . .
C24 N1 N2 C21 174.3(3) . .
C9 N5 C10 C17 -5.9(5) . .
C9 N5 C10 N4 175.3(3) . .
C9 N5 C11 C12 4.8(5) . .
C9 N5 C11 C16 -175.2(3) . .
C9 C8 C7 C6 177.6(4) . .
C20 C19 C18 C17 -0.2(5) . .
N6 C8 C7 C6 -0.6(6) . .
C1 N7 C4 N6 2.8(6) . .
C1 N7 C4 C5 -176.5(5) . .
C1 C2 C3 N8 -1.6(9) . .
N8 N7 C4 N6 -178.1(3) . .
N8 N7 C4 C5 2.7(6) . .
N5 C9 C8 N6 -20.4(4) . .
N5 C9 C8 C7 161.3(3) . .
N5 C10 N4 Co1 171.34(18) . .
N5 C10 N4 C16 -1.9(3) . .
N3 C17 C10 N5 -172.6(3) . .
N3 C17 C10 N4 6.2(4) . .
N3 C17 C18 C19 1.2(5) . .
C17 N3 C21 C20 1.3(4) . .
C17 N3 C21 N2 -178.6(2) . .
C17 C10 N4 Co1 -7.6(3) . .
C17 C10 N4 C16 179.1(2) . .
C10 N5 C11 C12 178.7(3) . .
C10 N5 C11 C16 -1.3(3) . .
C10 C17 C18 C19 -179.1(3) . .
C10 N4 C16 C15 -179.7(3) . .
C10 N4 C16 C11 1.0(3) . .
N9 C29 C28 C27 0.0(8) . .
N7 C1 C2 C3 1.7(7) . .
N7 N8 C3 C2 0.9(8) . .
N4 C16 C11 N5 0.2(3) . .
N4 C16 C11 C12 -179.8(3) . .
C19 C20 C21 N3 -0.3(5) . .
C19 C20 C21 N2 179.6(3) . .
C8 C9 N5 C10 -84.5(4) . .
C8 C9 N5 C11 87.7(4) . .
C8 N6 C4 N7 -178.9(3) . .
C8 N6 C4 C5 0.3(5) . .
C8 C7 C6 C5 -1.5(7) . .
O5 N11 O4 Co1 -174.2(3) . .
O6 N11 O4 Co1 2.1(5) . .
C15 C16 C11 N5 -179.2(3) . .
C15 C16 C11 C12 0.8(5) . .
C15 C14 C13 C12 0.7(6) . .
C18 C17 C10 N5 7.7(5) . .
C18 C17 C10 N4 -173.5(3) . .
C27 C26 C25 N9 -0.2(6) . .
C27 C27 C28 C29 -179.0(5) 2_766 .
N2 C22 C23 C24 0.3(5) . .
N2 N1 C24 C23 0.2(4) . .
C4 N6 C8 C9 -177.1(3) . .
C4 N6 C8 C7 1.1(5) . .
C4 C5 C6 C7 2.8(7) . .
C25 C26 C27 C27 179.1(4) . 2_766
C25 C26 C27 C28 -0.8(6) . .
C6 C5 C4 N6 -2.3(6) . .
C6 C5 C4 N7 176.9(4) . .
C16 C15 C14 C13 1.1(6) . .
C21 C20 C19 C18 -0.3(5) . .
C21 N3 C17 C10 178.5(3) . .
C21 N3 C17 C18 -1.8(4) . .
C14 C15 C16 N4 179.0(3) . .
C14 C15 C16 C11 -1.8(5) . .
C13 C12 C11 N5 -179.1(3) . .
C13 C12 C11 C16 0.9(5) . .
C11 N5 C10 C17 -179.1(3) . .
C11 N5 C10 N4 2.0(3) . .
C11 C12 C13 C14 -1.7(6) . .
C28 C29 N9 Co1 -178.8(4) . .
C28 C29 N9 C25 -1.0(7) . .
C2 C1 N7 N8 -1.2(6) . .
C2 C1 N7 C4 178.0(4) . .
C3 N8 N7 C1 0.3(6) . .
C3 N8 N7 C4 -179.0(4) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.284 0.316 0.643 141 27 ' '
2 0.284 0.684 0.357 141 27 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139172477
