#------------------------------------------------------------------------------
#$Date: 2025-08-22 15:50:14 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/70/7207085.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_7207085
loop_
_publ_author_name
'Jin, Rui-Fang'
'Yang, Shi-Yao'
'Li, Hui-Min'
'Long, La-Sheng'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
_publ_section_title
;
 Effect of ionic radius on the assemblies of first row transition
 metal--5-tert-butylisophthalates--(2,2′-bipyridine or
 phenanthroline) coordination compounds
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1301
_journal_paper_doi               10.1039/c1ce05959a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C88 H88 Co4 N8 O20'
_chemical_formula_sum            'C88 H88 Co4 N8 O20'
_chemical_formula_weight         1813.38
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.650(1)
_cell_angle_beta                 97.648(1)
_cell_angle_gamma                107.288(1)
_cell_formula_units_Z            1
_cell_length_a                   9.2581(6)
_cell_length_b                   13.0985(9)
_cell_length_c                   18.1773(12)
_cell_measurement_reflns_used    2710
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.8798
_cell_measurement_theta_min      2.3433
_cell_volume                     2051.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0941
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12847
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.85
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.9177
_exptl_absorpt_correction_T_min  0.7796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         9265
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0914P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1836
_reflns_number_gt                6860
_reflns_number_total             9265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05959a.txt
_cod_data_source_block           CoBpy1-[Co(bpy)(tbip)(H2O)]4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207085
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_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 0.01870(6) 0.23739(4) 0.53508(3) 0.01673(15) Uani 1 1 d . . .
Co2 Co 0.32720(6) 0.46239(4) 0.11641(3) 0.01944(15) Uani 1 1 d . . .
O1 O 0.2050(3) 0.1979(2) 0.49588(15) 0.0241(6) Uani 1 1 d . . .
O1W O -0.1320(3) 0.0787(2) 0.49280(15) 0.0221(6) Uani 1 1 d . . .
H1WA H -0.1158 0.0380 0.5211 0.033 Uiso 1 1 calc R . .
H1WB H -0.1017 0.0521 0.4548 0.033 Uiso 1 1 d R . .
O2 O 0.0554(3) 0.2566(2) 0.41991(16) 0.0240(6) Uani 1 1 d . . .
O2W O 0.4823(3) 0.4007(3) 0.06838(16) 0.0299(7) Uani 1 1 d . . .
H2WB H 0.4793 0.3428 0.0817 0.045 Uiso 1 1 calc R . .
H2WA H 0.4880 0.4029 0.0223 0.045 Uiso 1 1 d R . .
O3 O 0.2953(3) 0.3547(2) 0.18778(16) 0.0247(6) Uani 1 1 d . . .
O4 O 0.4010(4) 0.2382(3) 0.13431(18) 0.0416(9) Uani 1 1 d . . .
O5 O 0.4953(3) 0.5888(2) 0.18654(16) 0.0305(7) Uani 1 1 d . . .
O6 O 0.4484(3) 0.6248(2) 0.07393(15) 0.0253(7) Uani 1 1 d . . .
O7 O 0.9646(3) 0.7988(2) 0.35955(15) 0.0221(6) Uani 1 1 d . . .
O8 O 0.9908(3) 0.9760(2) 0.38414(15) 0.0244(6) Uani 1 1 d . . .
N1 N 0.1516(4) 0.3978(3) 0.58886(17) 0.0177(7) Uani 1 1 d . . .
N2 N -0.1438(3) 0.3183(3) 0.53849(17) 0.0173(7) Uani 1 1 d . . .
N3 N 0.1514(4) 0.5164(3) 0.15621(18) 0.0221(7) Uani 1 1 d . . .
N4 N 0.1316(4) 0.3806(3) 0.03295(18) 0.0222(7) Uani 1 1 d . . .
C1 C 0.2452(4) 0.1908(3) 0.3693(2) 0.0181(8) Uani 1 1 d . . .
C2 C 0.2475(4) 0.2423(3) 0.3076(2) 0.0211(8) Uani 1 1 d . . .
H2A H 0.2003 0.2955 0.3043 0.025 Uiso 1 1 calc R . .
C3 C 0.3221(4) 0.2131(3) 0.2501(2) 0.0197(8) Uani 1 1 d . . .
C4 C 0.3845(4) 0.1304(3) 0.2544(2) 0.0200(8) Uani 1 1 d . . .
H4A H 0.4297 0.1091 0.2148 0.024 Uiso 1 1 calc R . .
C5 C 0.3822(4) 0.0773(3) 0.3161(2) 0.0213(8) Uani 1 1 d . . .
C6 C 0.3135(4) 0.1113(3) 0.3739(2) 0.0211(8) Uani 1 1 d . . .
H6A H 0.3137 0.0796 0.4167 0.025 Uiso 1 1 calc R . .
C7 C 0.1633(4) 0.2173(3) 0.4313(2) 0.0194(8) Uani 1 1 d . . .
C8 C 0.3402(5) 0.2724(3) 0.1851(2) 0.0231(9) Uani 1 1 d . . .
C9 C 0.4539(6) -0.0120(4) 0.3179(2) 0.0314(10) Uani 1 1 d . . .
C10 C 0.4275(8) -0.0685(5) 0.3850(3) 0.0548(16) Uani 1 1 d . . .
H10A H 0.3190 -0.1019 0.3824 0.082 Uiso 1 1 calc R . .
H10B H 0.4693 -0.0161 0.4310 0.082 Uiso 1 1 calc R . .
H10C H 0.4773 -0.1232 0.3841 0.082 Uiso 1 1 calc R . .
C11 C 0.3849(7) -0.0982(4) 0.2457(3) 0.0476(14) Uani 1 1 d . . .
H11A H 0.2766 -0.1309 0.2439 0.071 Uiso 1 1 calc R . .
H11B H 0.4342 -0.1532 0.2457 0.071 Uiso 1 1 calc R . .
H11C H 0.4008 -0.0645 0.2024 0.071 Uiso 1 1 calc R . .
C12 C 0.6276(6) 0.0375(5) 0.3229(3) 0.0501(15) Uani 1 1 d . . .
H12A H 0.6679 0.0975 0.3645 0.075 Uiso 1 1 calc R . .
H12B H 0.6477 0.0627 0.2769 0.075 Uiso 1 1 calc R . .
H12C H 0.6761 -0.0166 0.3304 0.075 Uiso 1 1 calc R . .
C13 C 0.6478(4) 0.7580(3) 0.1668(2) 0.0180(8) Uani 1 1 d . . .
C14 C 0.7402(4) 0.7739(3) 0.2365(2) 0.0185(8) Uani 1 1 d . . .
H14A H 0.7247 0.7186 0.2647 0.022 Uiso 1 1 calc R . .
C15 C 0.8551(4) 0.8714(3) 0.2643(2) 0.0184(8) Uani 1 1 d . . .
C16 C 0.8774(4) 0.9537(3) 0.2228(2) 0.0207(8) Uani 1 1 d . . .
H16A H 0.9536 1.0199 0.2426 0.025 Uiso 1 1 calc R . .
C17 C 0.7880(5) 0.9398(3) 0.1520(2) 0.0232(9) Uani 1 1 d . A .
C18 C 0.6728(5) 0.8411(3) 0.1254(2) 0.0217(9) Uani 1 1 d . . .
H18A H 0.6108 0.8303 0.0785 0.026 Uiso 1 1 calc R . .
C19 C 0.5230(4) 0.6514(3) 0.1401(2) 0.0214(8) Uani 1 1 d . . .
C20 C 0.9459(4) 0.8852(3) 0.3427(2) 0.0175(8) Uani 1 1 d . . .
C21 C 0.8154(5) 1.0304(4) 0.1061(3) 0.0359(11) Uani 1 1 d D . .
C22 C 0.9856(8) 1.0600(8) 0.0973(6) 0.0592(16) Uani 0.665(7) 1 d PD A 1
H22A H 1.0504 1.0904 0.1459 0.089 Uiso 0.665(7) 1 calc PR A 1
H22B H 1.0063 1.1123 0.0645 0.089 Uiso 0.665(7) 1 calc PR A 1
H22C H 1.0061 0.9958 0.0761 0.089 Uiso 0.665(7) 1 calc PR A 1
C23 C 0.7161(11) 1.0021(8) 0.0289(4) 0.0592(16) Uani 0.665(7) 1 d PD A 1
H23A H 0.6110 0.9918 0.0339 0.089 Uiso 0.665(7) 1 calc PR A 1
H23B H 0.7239 0.9363 0.0020 0.089 Uiso 0.665(7) 1 calc PR A 1
H23C H 0.7501 1.0601 0.0017 0.089 Uiso 0.665(7) 1 calc PR A 1
C24 C 0.8094(11) 1.1347(6) 0.1534(5) 0.0592(16) Uani 0.665(7) 1 d PD A 1
H24A H 0.8660 1.1449 0.2035 0.089 Uiso 0.665(7) 1 calc PR A 1
H24B H 0.7043 1.1287 0.1557 0.089 Uiso 0.665(7) 1 calc PR A 1
H24C H 0.8541 1.1958 0.1305 0.089 Uiso 0.665(7) 1 calc PR A 1
C22' C 0.6780(15) 1.0735(14) 0.1032(10) 0.0592(16) Uani 0.335(7) 1 d PD A 2
H22D H 0.6708 1.1022 0.1535 0.089 Uiso 0.335(7) 1 calc PR A 2
H22E H 0.5851 1.0152 0.0807 0.089 Uiso 0.335(7) 1 calc PR A 2
H22F H 0.6922 1.1299 0.0735 0.089 Uiso 0.335(7) 1 calc PR A 2
C23' C 0.9713(14) 1.1156(14) 0.1198(11) 0.0592(16) Uani 0.335(7) 1 d PD A 2
H23D H 0.9894 1.1601 0.1687 0.089 Uiso 0.335(7) 1 calc PR A 2
H23E H 0.9751 1.1601 0.0818 0.089 Uiso 0.335(7) 1 calc PR A 2
H23F H 1.0489 1.0809 0.1178 0.089 Uiso 0.335(7) 1 calc PR A 2
C24' C 0.782(2) 0.9791(14) 0.0218(5) 0.0592(16) Uani 0.335(7) 1 d PD A 2
H24D H 0.6867 0.9198 0.0109 0.089 Uiso 0.335(7) 1 calc PR A 2
H24E H 0.8637 0.9527 0.0103 0.089 Uiso 0.335(7) 1 calc PR A 2
H24F H 0.7731 1.0328 -0.0082 0.089 Uiso 0.335(7) 1 calc PR A 2
C25 C 0.3005(4) 0.4282(4) 0.6199(2) 0.0254(9) Uani 1 1 d . . .
H25A H 0.3525 0.3775 0.6151 0.030 Uiso 1 1 calc R . .
C26 C 0.3804(5) 0.5327(4) 0.6588(3) 0.0327(11) Uani 1 1 d . . .
H26A H 0.4831 0.5514 0.6816 0.039 Uiso 1 1 calc R . .
C27 C 0.3042(5) 0.6076(4) 0.6629(3) 0.0361(11) Uani 1 1 d . . .
H27A H 0.3563 0.6791 0.6867 0.043 Uiso 1 1 calc R . .
C28 C 0.1499(5) 0.5773(3) 0.6316(2) 0.0276(10) Uani 1 1 d . . .
H28A H 0.0967 0.6274 0.6343 0.033 Uiso 1 1 calc R . .
C29 C 0.0765(4) 0.4703(3) 0.5963(2) 0.0196(8) Uani 1 1 d . . .
C30 C -0.0917(4) 0.4251(3) 0.5675(2) 0.0183(8) Uani 1 1 d . . .
C31 C -0.1887(5) 0.4861(3) 0.5718(2) 0.0248(9) Uani 1 1 d . . .
H31A H -0.1495 0.5604 0.5906 0.030 Uiso 1 1 calc R . .
C32 C -0.3453(5) 0.4363(4) 0.5480(3) 0.0303(10) Uani 1 1 d . . .
H32A H -0.4129 0.4761 0.5515 0.036 Uiso 1 1 calc R . .
C33 C -0.3997(5) 0.3256(4) 0.5186(3) 0.0300(10) Uani 1 1 d . . .
H33A H -0.5044 0.2898 0.5022 0.036 Uiso 1 1 calc R . .
C34 C -0.2964(4) 0.2705(3) 0.5144(2) 0.0251(9) Uani 1 1 d . . .
H34A H -0.3327 0.1966 0.4939 0.030 Uiso 1 1 calc R . .
C35 C 0.1708(6) 0.5887(4) 0.2195(2) 0.0314(10) Uani 1 1 d . . .
H35A H 0.2700 0.6229 0.2467 0.038 Uiso 1 1 calc R . .
C36 C 0.0519(7) 0.6145(4) 0.2459(3) 0.0389(12) Uani 1 1 d . . .
H36A H 0.0695 0.6664 0.2891 0.047 Uiso 1 1 calc R . .
C37 C -0.0963(7) 0.5602(4) 0.2058(3) 0.0428(13) Uani 1 1 d . . .
H37A H -0.1803 0.5739 0.2228 0.051 Uiso 1 1 calc R . .
C38 C -0.1179(6) 0.4862(4) 0.1408(3) 0.0361(11) Uani 1 1 d . . .
H38A H -0.2164 0.4496 0.1135 0.043 Uiso 1 1 calc R . .
C39 C 0.0077(5) 0.4669(3) 0.1166(2) 0.0237(9) Uani 1 1 d . . .
C40 C -0.0017(5) 0.3910(3) 0.0471(2) 0.0226(9) Uani 1 1 d . . .
C41 C -0.1396(5) 0.3358(4) -0.0026(3) 0.0314(11) Uani 1 1 d . . .
H41A H -0.2312 0.3457 0.0069 0.038 Uiso 1 1 calc R . .
C42 C -0.1376(5) 0.2667(4) -0.0656(3) 0.0374(12) Uani 1 1 d . . .
H42A H -0.2289 0.2278 -0.0988 0.045 Uiso 1 1 calc R . .
C43 C -0.0023(6) 0.2550(4) -0.0795(2) 0.0360(11) Uani 1 1 d . . .
H43A H 0.0008 0.2087 -0.1223 0.043 Uiso 1 1 calc R . .
C44 C 0.1297(5) 0.3131(4) -0.0289(2) 0.0299(10) Uani 1 1 d . . .
H44B H 0.2223 0.3049 -0.0383 0.036 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'
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
O7 Co1 N2 100.35(12) 2_666 .
O7 Co1 O1W 89.35(11) 2_666 .
N2 Co1 O1W 98.63(12) . .
O7 Co1 N1 85.51(11) 2_666 .
N2 Co1 N1 76.64(13) . .
O1W Co1 N1 172.25(12) . .
O7 Co1 O1 102.38(11) 2_666 .
N2 Co1 O1 155.06(12) . .
O1W Co1 O1 91.78(11) . .
N1 Co1 O1 94.99(12) . .
O7 Co1 O2 163.34(11) 2_666 .
N2 Co1 O2 96.24(11) . .
O1W Co1 O2 89.77(11) . .
N1 Co1 O2 96.81(11) . .
O1 Co1 O2 61.02(10) . .
O3 Co2 O5 98.48(11) . .
O3 Co2 O2W 92.61(12) . .
O5 Co2 O2W 93.83(13) . .
O3 Co2 N4 98.40(12) . .
O5 Co2 N4 158.97(13) . .
O2W Co2 N4 97.83(13) . .
O3 Co2 N3 88.35(12) . .
O5 Co2 N3 91.56(13) . .
O2W Co2 N3 174.32(12) . .
N4 Co2 N3 76.49(13) . .
O3 Co2 O6 156.69(11) . .
O5 Co2 O6 58.54(10) . .
O2W Co2 O6 85.70(11) . .
N4 Co2 O6 104.87(11) . .
N3 Co2 O6 95.63(12) . .
C7 O1 Co1 90.5(2) . .
Co1 O1W H1WA 109.5 . .
Co1 O1W H1WB 108.4 . .
H1WA O1W H1WB 98.1 . .
C7 O2 Co1 87.4(2) . .
Co2 O2W H2WB 109.5 . .
Co2 O2W H2WA 119.3 . .
H2WB O2W H2WA 115.9 . .
C8 O3 Co2 126.4(3) . .
C19 O5 Co2 97.9(2) . .
C19 O6 Co2 82.7(2) . .
C20 O7 Co1 125.3(2) . 2_666
C29 N1 C25 118.9(4) . .
C29 N1 Co1 116.6(2) . .
C25 N1 Co1 124.3(3) . .
C30 N2 C34 118.4(4) . .
C30 N2 Co1 117.2(2) . .
C34 N2 Co1 124.5(3) . .
C35 N3 C39 118.4(4) . .
C35 N3 Co2 125.5(3) . .
C39 N3 Co2 115.9(3) . .
C44 N4 C40 118.4(4) . .
C44 N4 Co2 124.7(3) . .
C40 N4 Co2 116.6(3) . .
C6 C1 C2 120.7(4) . .
C6 C1 C7 118.4(3) . .
C2 C1 C7 120.8(4) . .
C1 C2 C3 118.9(4) . .
C1 C2 H2A 120.6 . .
C3 C2 H2A 120.6 . .
C4 C3 C2 119.5(4) . .
C4 C3 C8 119.1(4) . .
C2 C3 C8 121.4(4) . .
C3 C4 C5 122.2(4) . .
C3 C4 H4A 118.9 . .
C5 C4 H4A 118.9 . .
C6 C5 C4 117.1(4) . .
C6 C5 C9 123.1(4) . .
C4 C5 C9 119.8(4) . .
C1 C6 C5 121.6(4) . .
C1 C6 H6A 119.2 . .
C5 C6 H6A 119.2 . .
O2 C7 O1 120.7(4) . .
O2 C7 C1 121.4(3) . .
O1 C7 C1 117.9(4) . .
O2 C7 Co1 62.2(2) . .
O1 C7 Co1 58.7(2) . .
C1 C7 Co1 173.0(3) . .
O4 C8 O3 125.7(4) . .
O4 C8 C3 117.6(4) . .
O3 C8 C3 116.7(4) . .
C5 C9 C10 112.9(4) . .
C5 C9 C12 108.7(4) . .
C10 C9 C12 108.0(4) . .
C5 C9 C11 109.5(4) . .
C10 C9 C11 107.9(4) . .
C12 C9 C11 109.9(4) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C18 119.2(3) . .
C14 C13 C19 118.0(3) . .
C18 C13 C19 122.8(3) . .
C15 C14 C13 120.3(4) . .
C15 C14 H14A 119.9 . .
C13 C14 H14A 119.9 . .
C14 C15 C16 119.9(3) . .
C14 C15 C20 117.3(3) . .
C16 C15 C20 122.7(3) . .
C15 C16 C17 121.3(4) . .
C15 C16 H16A 119.3 . .
C17 C16 H16A 119.3 . .
C18 C17 C16 117.7(4) . .
C18 C17 C21 121.3(4) . .
C16 C17 C21 120.9(4) . .
C17 C18 C13 121.6(4) . .
C17 C18 H18A 119.2 . .
C13 C18 H18A 119.2 . .
O5 C19 O6 120.8(4) . .
O5 C19 C13 117.3(3) . .
O6 C19 C13 121.9(3) . .
O8 C20 O7 126.6(3) . .
O8 C20 C15 119.0(4) . .
O7 C20 C15 114.4(3) . .
C23' C21 C23 119.3(9) . .
C23' C21 C17 119.4(8) . .
C23 C21 C17 115.2(5) . .
C23' C21 C24 70.9(10) . .
C23 C21 C24 113.0(6) . .
C17 C21 C24 109.7(4) . .
C23' C21 C22' 115.6(11) . .
C23 C21 C22' 66.9(8) . .
C17 C21 C22' 108.2(7) . .
C24 C21 C22' 53.1(8) . .
C23' C21 C24' 106.0(11) . .
C17 C21 C24' 108.6(7) . .
C24 C21 C24' 136.8(9) . .
C22' C21 C24' 96.2(11) . .
C23 C21 C22 108.9(6) . .
C17 C21 C22 106.2(5) . .
C24 C21 C22 102.8(6) . .
C22' C21 C22 143.3(8) . .
C24' C21 C22 84.7(9) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
C21 C22' H22D 109.5 . .
C21 C22' H22E 109.5 . .
H22D C22' H22E 109.5 . .
C21 C22' H22F 109.5 . .
H22D C22' H22F 109.5 . .
H22E C22' H22F 109.5 . .
C21 C23' H23D 109.5 . .
C21 C23' H23E 109.5 . .
H23D C23' H23E 109.5 . .
C21 C23' H23F 109.5 . .
H23D C23' H23F 109.5 . .
H23E C23' H23F 109.5 . .
C21 C24' H24D 109.5 . .
C21 C24' H24E 109.5 . .
H24D C24' H24E 109.5 . .
C21 C24' H24F 109.5 . .
H24D C24' H24F 109.5 . .
H24E C24' H24F 109.5 . .
N1 C25 C26 122.3(4) . .
N1 C25 H25A 118.9 . .
C26 C25 H25A 118.9 . .
C27 C26 C25 118.3(4) . .
C27 C26 H26A 120.9 . .
C25 C26 H26A 120.9 . .
C26 C27 C28 120.1(4) . .
C26 C27 H27A 120.0 . .
C28 C27 H27A 120.0 . .
C27 C28 C29 118.2(4) . .
C27 C28 H28A 120.9 . .
C29 C28 H28A 120.9 . .
N1 C29 C28 122.1(4) . .
N1 C29 C30 114.6(3) . .
C28 C29 C30 123.3(4) . .
N2 C30 C31 121.8(4) . .
N2 C30 C29 115.0(3) . .
C31 C30 C29 123.2(4) . .
C30 C31 C32 119.5(4) . .
C30 C31 H31A 120.2 . .
C32 C31 H31A 120.2 . .
C31 C32 C33 118.7(4) . .
C31 C32 H32A 120.6 . .
C33 C32 H32A 120.6 . .
C34 C33 C32 118.6(4) . .
C34 C33 H33A 120.7 . .
C32 C33 H33A 120.7 . .
N2 C34 C33 122.9(4) . .
N2 C34 H34A 118.6 . .
C33 C34 H34A 118.6 . .
N3 C35 C36 123.3(4) . .
N3 C35 H35A 118.3 . .
C36 C35 H35A 118.3 . .
C35 C36 C37 117.6(5) . .
C35 C36 H36A 121.2 . .
C37 C36 H36A 121.2 . .
C38 C37 C36 119.7(5) . .
C38 C37 H37A 120.2 . .
C36 C37 H37A 120.2 . .
C39 C38 C37 119.3(5) . .
C39 C38 H38A 120.3 . .
C37 C38 H38A 120.3 . .
N3 C39 C38 121.6(4) . .
N3 C39 C40 114.5(4) . .
C38 C39 C40 123.9(4) . .
N4 C40 C41 121.3(4) . .
N4 C40 C39 115.9(3) . .
C41 C40 C39 122.7(4) . .
C42 C41 C40 118.7(5) . .
C42 C41 H41A 120.6 . .
C40 C41 H41A 120.6 . .
C43 C42 C41 119.9(4) . .
C43 C42 H42A 120.0 . .
C41 C42 H42A 120.0 . .
C42 C43 C44 118.4(4) . .
C42 C43 H43A 120.8 . .
C44 C43 H43A 120.8 . .
N4 C44 C43 123.2(4) . .
N4 C44 H44B 118.4 . .
C43 C44 H44B 118.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O7 2.030(3) 2_666
Co1 N2 2.085(3) .
Co1 O1W 2.103(3) .
Co1 N1 2.117(3) .
Co1 O1 2.124(3) .
Co1 O2 2.200(3) .
Co1 C7 2.485(4) .
Co2 O3 2.025(3) .
Co2 O5 2.042(3) .
Co2 O2W 2.077(3) .
Co2 N4 2.100(3) .
Co2 N3 2.129(4) .
Co2 O6 2.373(3) .
O1 C7 1.269(5) .
O1W H1WA 0.8200 .
O1W H1WB 0.8500 .
O2 C7 1.259(5) .
O2W H2WB 0.8200 .
O2W H2WA 0.8499 .
O3 C8 1.263(5) .
O4 C8 1.244(5) .
O5 C19 1.252(5) .
O6 C19 1.252(4) .
O7 C20 1.265(5) .
O7 Co1 2.030(3) 2_666
O8 C20 1.241(5) .
N1 C29 1.336(5) .
N1 C25 1.336(5) .
N2 C30 1.343(5) .
N2 C34 1.347(5) .
N3 C35 1.344(5) .
N3 C39 1.348(5) .
N4 C44 1.328(5) .
N4 C40 1.336(5) .
C1 C6 1.376(6) .
C1 C2 1.383(5) .
C1 C7 1.498(6) .
C2 C3 1.399(6) .
C2 H2A 0.9300 .
C3 C4 1.377(6) .
C3 C8 1.500(5) .
C4 C5 1.395(5) .
C4 H4A 0.9300 .
C5 C6 1.389(6) .
C5 C9 1.509(6) .
C6 H6A 0.9300 .
C9 C10 1.519(6) .
C9 C12 1.530(7) .
C9 C11 1.536(6) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.384(5) .
C13 C18 1.386(5) .
C13 C19 1.494(5) .
C14 C15 1.376(5) .
C14 H14A 0.9300 .
C15 C16 1.378(5) .
C15 C20 1.514(5) .
C16 C17 1.392(5) .
C16 H16A 0.9300 .
C17 C18 1.385(5) .
C17 C21 1.522(6) .
C18 H18A 0.9300 .
C21 C23' 1.504(8) .
C21 C23 1.505(7) .
C21 C24 1.534(7) .
C21 C22' 1.535(8) .
C21 C24' 1.538(8) .
C21 C22 1.542(7) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C22' H22D 0.9600 .
C22' H22E 0.9600 .
C22' H22F 0.9600 .
C23' H23D 0.9600 .
C23' H23E 0.9600 .
C23' H23F 0.9600 .
C24' H24D 0.9600 .
C24' H24E 0.9600 .
C24' H24F 0.9600 .
C25 C26 1.386(6) .
C25 H25A 0.9300 .
C26 C27 1.369(7) .
C26 H26A 0.9300 .
C27 C28 1.381(6) .
C27 H27A 0.9300 .
C28 C29 1.385(5) .
C28 H28A 0.9300 .
C29 C30 1.483(5) .
C30 C31 1.371(6) .
C31 C32 1.382(6) .
C31 H31A 0.9300 .
C32 C33 1.389(6) .
C32 H32A 0.9300 .
C33 C34 1.363(6) .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
C35 C36 1.370(7) .
C35 H35A 0.9300 .
C36 C37 1.391(7) .
C36 H36A 0.9300 .
C37 C38 1.375(7) .
C37 H37A 0.9300 .
C38 C39 1.374(6) .
C38 H38A 0.9300 .
C39 C40 1.475(6) .
C40 C41 1.392(5) .
C41 C42 1.367(7) .
C41 H41A 0.9300 .
C42 C43 1.359(7) .
C42 H42A 0.9300 .
C43 C44 1.371(6) .
C43 H43A 0.9300 .
C44 H44B 0.9300 .
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
O2W H2WB O4 0.82 1.81 2.549(4) 150.0 .
O1W H1WA O8 0.82 2.00 2.726(4) 146.5 2_666
O1W H1WB O8 0.85 1.96 2.793(4) 166.9 1_445
O2W H2WA O6 0.85 1.94 2.748(4) 158.0 2_665
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
O7 Co1 O1 C7 174.9(2) 2_666
N2 Co1 O1 C7 -29.9(4) .
O1W Co1 O1 C7 85.2(2) .
N1 Co1 O1 C7 -98.6(2) .
O2 Co1 O1 C7 -3.6(2) .
O7 Co1 O2 C7 -1.6(5) 2_666
N2 Co1 O2 C7 172.8(2) .
O1W Co1 O2 C7 -88.6(2) .
N1 Co1 O2 C7 95.6(2) .
O1 Co1 O2 C7 3.6(2) .
O5 Co2 O3 C8 -105.5(3) .
O2W Co2 O3 C8 -11.2(3) .
N4 Co2 O3 C8 87.1(3) .
N3 Co2 O3 C8 163.2(3) .
O6 Co2 O3 C8 -96.4(4) .
O3 Co2 O5 C19 174.8(3) .
O2W Co2 O5 C19 81.6(3) .
N4 Co2 O5 C19 -42.1(5) .
N3 Co2 O5 C19 -96.6(3) .
O6 Co2 O5 C19 -1.0(2) .
O3 Co2 O6 C19 -9.6(4) .
O5 Co2 O6 C19 1.0(2) .
O2W Co2 O6 C19 -96.2(2) .
N4 Co2 O6 C19 166.8(2) .
N3 Co2 O6 C19 89.4(2) .
O7 Co1 N1 C29 -104.2(3) 2_666
N2 Co1 N1 C29 -2.4(3) .
O7 Co1 N2 C30 85.4(3) 2_666
O1W Co1 N2 C30 176.3(3) .
N1 Co1 N2 C30 2.5(3) .
O1 Co1 N2 C30 -70.1(4) .
O2 Co1 N2 C30 -93.0(3) .
C7 Co1 N2 C30 -88.5(3) .
O7 Co1 N2 C34 -94.0(3) 2_666
O1W Co1 N2 C34 -3.0(3) .
N1 Co1 N2 C34 -176.8(3) .
O1 Co1 N2 C34 110.6(4) .
O2 Co1 N2 C34 87.7(3) .
C7 Co1 N2 C34 92.2(3) .
O3 Co2 N3 C35 82.7(3) .
O5 Co2 N3 C35 -15.8(3) .
N4 Co2 N3 C39 6.8(3) .
O6 Co2 N3 C39 110.7(3) .
O3 Co2 N4 C44 -94.4(3) .
O5 Co2 N4 C44 122.6(4) .
O2W Co2 N4 C44 -0.5(4) .
N3 Co2 N4 C44 179.4(4) .
O6 Co2 N4 C44 87.1(3) .
O3 Co2 N4 C40 79.8(3) .
O5 Co2 N4 C40 -63.3(5) .
O2W Co2 N4 C40 173.6(3) .
N3 Co2 N4 C40 -6.5(3) .
O6 Co2 N4 C40 -98.8(3) .
C6 C1 C2 C3 -0.7(6) .
C7 C1 C2 C3 -178.4(3) .
C1 C2 C3 C4 3.2(6) .
C1 C2 C3 C8 -174.7(3) .
C2 C3 C4 C5 -3.0(6) .
C8 C3 C4 C5 175.1(3) .
C3 C4 C5 C6 0.1(6) .
C3 C4 C5 C9 -179.4(4) .
C2 C1 C6 C5 -2.2(6) .
C7 C1 C6 C5 175.5(3) .
C4 C5 C6 C1 2.5(6) .
C9 C5 C6 C1 -178.0(4) .
Co1 O2 C7 O1 -6.2(4) .
Co1 O2 C7 C1 173.2(3) .
Co1 O1 C7 O2 6.4(4) .
Co1 O1 C7 C1 -173.0(3) .
C6 C1 C7 O2 -153.9(4) .
C2 C1 C7 O2 23.8(5) .
C6 C1 C7 O1 25.4(5) .
C2 C1 C7 O1 -156.8(4) .
O7 Co1 C7 O2 179.39(19) 2_666
N2 Co1 C7 O2 -8.9(3) .
O1W Co1 C7 O2 91.1(2) .
N1 Co1 C7 O2 -88.7(2) .
O1 Co1 C7 O2 -173.8(4) .
O7 Co1 C7 O1 -6.8(3) 2_666
N2 Co1 C7 O1 164.9(2) .
O1W Co1 C7 O1 -95.1(2) .
N1 Co1 C7 O1 85.1(2) .
O2 Co1 C7 O1 173.8(4) .
Co2 O3 C8 O4 -6.3(6) .
Co2 O3 C8 C3 171.9(2) .
C4 C3 C8 O4 5.5(6) .
C2 C3 C8 O4 -176.5(4) .
C4 C3 C8 O3 -172.8(3) .
C2 C3 C8 O3 5.2(5) .
C6 C5 C9 C10 6.3(6) .
C4 C5 C9 C10 -174.2(4) .
C6 C5 C9 C12 -113.5(5) .
C4 C5 C9 C12 66.0(5) .
C6 C5 C9 C11 126.5(4) .
C4 C5 C9 C11 -54.1(5) .
C18 C13 C14 C15 0.3(6) .
C19 C13 C14 C15 -178.9(4) .
C13 C14 C15 C16 0.5(6) .
C13 C14 C15 C20 176.7(4) .
C14 C15 C16 C17 -1.5(6) .
C20 C15 C16 C17 -177.6(4) .
C15 C16 C17 C18 1.7(6) .
C15 C16 C17 C21 -178.9(4) .
C16 C17 C18 C13 -0.8(6) .
C21 C17 C18 C13 179.7(4) .
C14 C13 C18 C17 -0.1(6) .
C19 C13 C18 C17 179.1(4) .
Co2 O5 C19 O6 1.9(5) .
Co2 O5 C19 C13 -178.2(3) .
Co2 O6 C19 O5 -1.6(4) .
Co2 O6 C19 C13 178.4(4) .
C14 C13 C19 O5 9.9(6) .
C18 C13 C19 O5 -169.2(4) .
C14 C13 C19 O6 -170.1(4) .
C18 C13 C19 O6 10.7(6) .
Co1 O7 C20 O8 29.6(6) 2_666
Co1 O7 C20 C15 -148.6(3) 2_666
C14 C15 C20 O8 -144.9(4) .
C16 C15 C20 O8 31.3(6) .
C14 C15 C20 O7 33.5(5) .
C16 C15 C20 O7 -150.4(4) .
C18 C17 C21 C23' -156.2(11) .
C16 C17 C21 C23' 24.4(12) .
C18 C17 C21 C23 -3.7(8) .
C16 C17 C21 C23 176.9(6) .
C18 C17 C21 C24 125.2(5) .
C16 C17 C21 C24 -54.3(6) .
C18 C17 C21 C22' 68.7(9) .
C16 C17 C21 C22' -110.7(9) .
C18 C17 C21 C24' -34.5(10) .
C16 C17 C21 C24' 146.0(9) .
C18 C17 C21 C22 -124.3(6) .
C16 C17 C21 C22 56.2(7) .
C29 N1 C25 C26 -0.7(6) .
Co1 N1 C25 C26 -175.7(3) .
N1 C25 C26 C27 -2.4(7) .
C25 C26 C27 C28 2.9(7) .
C26 C27 C28 C29 -0.3(7) .
C25 N1 C29 C28 3.5(6) .
Co1 N1 C29 C28 178.8(3) .
C25 N1 C29 C30 -173.4(3) .
Co1 N1 C29 C30 2.0(4) .
C27 C28 C29 N1 -3.0(6) .
C27 C28 C29 C30 173.6(4) .
C34 N2 C30 C31 -1.2(6) .
Co1 N2 C30 C31 179.5(3) .
C34 N2 C30 C29 177.0(3) .
Co1 N2 C30 C29 -2.3(4) .
N1 C29 C30 N2 0.2(5) .
C28 C29 C30 N2 -176.6(4) .
N1 C29 C30 C31 178.4(4) .
C28 C29 C30 C31 1.6(6) .
N2 C30 C31 C32 2.1(6) .
C29 C30 C31 C32 -175.9(4) .
C30 C31 C32 C33 -1.4(6) .
C31 C32 C33 C34 -0.1(7) .
C30 N2 C34 C33 -0.4(6) .
Co1 N2 C34 C33 178.9(3) .
C32 C33 C34 N2 1.1(7) .
C39 N3 C35 C36 0.2(6) .
Co2 N3 C35 C36 -174.7(3) .
N3 C35 C36 C37 1.8(7) .
C35 C36 C37 C38 -1.9(7) .
C36 C37 C38 C39 0.1(7) .
C35 N3 C39 C38 -2.1(6) .
Co2 N3 C39 C38 173.2(3) .
C35 N3 C39 C40 178.5(4) .
Co2 N3 C39 C40 -6.1(4) .
C37 C38 C39 N3 2.0(7) .
C37 C38 C39 C40 -178.8(4) .
C44 N4 C40 C41 -2.1(6) .
Co2 N4 C40 C41 -176.7(3) .
C44 N4 C40 C39 179.9(4) .
Co2 N4 C40 C39 5.3(5) .
N3 C39 C40 N4 0.6(5) .
C38 C39 C40 N4 -178.7(4) .
N3 C39 C40 C41 -177.4(4) .
C38 C39 C40 C41 3.3(7) .
N4 C40 C41 C42 2.4(6) .
C39 C40 C41 C42 -179.8(4) .
C40 C41 C42 C43 -1.5(7) .
C41 C42 C43 C44 0.5(7) .
C40 N4 C44 C43 1.1(7) .
Co2 N4 C44 C43 175.1(3) .
C42 C43 C44 N4 -0.3(7) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168354044
