#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:51:30 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296562 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/73/7717315.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_7717315
loop_
_publ_author_name
'Imperato, Manuel'
'Nicolini, Alessio'
'Boniburini, Matteo'
'Gómez-Coca, Silvia'
'Ruiz, Eliseo'
'Santanni, Fabio'
'Sorace, Lorenzo'
'Cornia, Andrea'
_publ_section_title
;
 Phase-dependent polymerization isomerism in the coordination complexes of
 a flexible bis(β-diketonato) ligand.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18762
_journal_page_last               18781
_journal_paper_doi               10.1039/d4dt02574a
_journal_volume                  53
_journal_year                    2024
_chemical_compound_source        synthesis
_chemical_formula_iupac          '[Co2(C18H20O4)2(C5H5N)4]'
_chemical_formula_moiety         'C56 H60 Co2 N4 O8'
_chemical_formula_sum            'C56 H60 Co2 N4 O8'
_chemical_formula_weight         1034.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-23 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                104.5937(13)
_cell_angle_beta                 92.0834(12)
_cell_angle_gamma                107.1649(12)
_cell_formula_units_Z            1
_cell_length_a                   8.1332(3)
_cell_length_b                   12.4868(5)
_cell_length_c                   14.1570(5)
_cell_measurement_reflns_used    9584
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.98
_cell_volume                     1319.83(9)
_computing_cell_refinement       'APEX2 v1.0-22 (Bruker, 2012)'
_computing_data_collection       'APEX2 v1.0-22 (Bruker, 2012)'
_computing_data_reduction        'SAINT v7.06A (Bruker, 2012)'
_computing_molecular_graphics    'ORTEP-3 for Windows v2014.1 (Farrugia, 2012)'
_computing_publication_material
'WINGX publication routines v2020.2 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 66
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker X8APEX four-circle diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17602
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.554
_diffrn_reflns_theta_min         1.775
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10 (Bruker, 2012)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             542
_exptl_crystal_preparation
'liquid diffusion of n-hexane in thf/py,Magnetic properties'
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0284
_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)+(0.0386P)²+0.2816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4686
_reflns_number_total             5441
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02574a4.cif
_cod_data_source_block           030621MB_3_work7
_cod_depositor_comments          'Adding full bibliography for 7717315.cif.'
_cod_database_code               7717315
_shelx_shelxl_version_number     2018/3
_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   0.864
_shelx_estimated_absorpt_t_max   0.910
_exptl_absorpt_special_details
;
(Intensity/sigma) threshold = 3.000
Restraint esd for equal adjacent scale factors =  0.0050
Maximum odd and even orders for spherical harmonics =   3   6
Additional spherical absorption correction applied with mu*r =  0.0600
Lambda/2 correction factor = 0.0015
;
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.70101(2) 0.28452(2) 0.25235(2) 0.04067(8) Uani 1 1 d . . . . .
O1 O 0.57257(14) 0.26565(9) 0.37197(8) 0.0481(2) Uani 1 1 d . . . . .
O3 O 1.18952(14) -0.29418(10) -0.12573(7) 0.0480(3) Uani 1 1 d . . . . .
O4 O 1.32184(15) -0.44756(10) -0.26551(8) 0.0508(3) Uani 1 1 d . . . . .
O2 O 0.73422(15) 0.12534(10) 0.23811(8) 0.0493(3) Uani 1 1 d . . . . .
N1 N 0.44934(17) 0.20789(12) 0.16467(9) 0.0490(3) Uani 1 1 d . . . . .
N2 N 0.95233(17) 0.36550(11) 0.34234(9) 0.0463(3) Uani 1 1 d . . . . .
C1 C 0.4050(3) 0.17609(19) 0.47951(14) 0.0686(5) Uani 1 1 d . . . . .
H1A H 0.375611 0.103055 0.495676 0.103 Uiso 0.60(3) 1 calc R U P . .
H1B H 0.462484 0.238198 0.536937 0.103 Uiso 0.60(3) 1 calc R U P . .
H1C H 0.301289 0.188207 0.456417 0.103 Uiso 0.60(3) 1 calc R U P . .
H1D H 0.383978 0.249919 0.497011 0.103 Uiso 0.40(3) 1 calc R U P . .
H1E H 0.297105 0.114776 0.455750 0.103 Uiso 0.40(3) 1 calc R U P . .
H1F H 0.458300 0.164766 0.536270 0.103 Uiso 0.40(3) 1 calc R U P . .
C2 C 0.5241(2) 0.17420(15) 0.40000(11) 0.0479(4) Uani 1 1 d . . . . .
C5 C 0.7554(2) -0.04198(15) 0.27856(13) 0.0559(4) Uani 1 1 d . . . . .
H5A H 0.743835 -0.081929 0.209187 0.067 Uiso 1 1 calc R U . . .
H5B H 0.691918 -0.097276 0.312067 0.067 Uiso 1 1 calc R U . . .
C3 C 0.5756(2) 0.07561(15) 0.36635(13) 0.0565(4) Uani 1 1 d . . . . .
H3 H 0.535277 0.015449 0.395611 0.068 Uiso 1 1 calc R U . . .
C13 C 1.2630(3) -0.22174(16) 0.09463(12) 0.0595(4) Uani 1 1 d . . . . .
H13A H 1.377655 -0.228632 0.104776 0.071 Uiso 1 1 calc R U . . .
H13B H 1.273127 -0.159271 0.063873 0.071 Uiso 1 1 calc R U . . .
C12 C 1.1107(2) -0.10946(15) 0.21397(11) 0.0541(4) Uani 1 1 d . . . . .
H12 H 1.099086 -0.070323 0.167519 0.065 Uiso 1 1 calc R U . . .
C7 C 1.0406(2) -0.08341(15) 0.30140(12) 0.0549(4) Uani 1 1 d . . . . .
C23 C 0.4263(2) 0.12965(15) 0.07843(12) 0.0554(4) Uani 1 1 d . . . . .
H23 H 0.516045 0.099827 0.060114 0.066 Uiso 1 1 calc R U . . .
C27 C 1.1316(2) 0.39156(18) 0.48871(13) 0.0636(5) Uani 1 1 d . . . . .
H27 H 1.146521 0.368825 0.545295 0.076 Uiso 1 1 calc R U . . .
C4 C 0.6827(2) 0.05900(14) 0.29248(12) 0.0480(4) Uani 1 1 d . . . . .
C14 C 1.1448(3) -0.33468(16) 0.02662(12) 0.0611(5) Uani 1 1 d . . . . .
H14A H 1.028223 -0.329804 0.020564 0.073 Uiso 1 1 calc R U . . .
H14B H 1.141556 -0.397972 0.055334 0.073 Uiso 1 1 calc R U . . .
C26 C 1.2570(2) 0.48027(18) 0.46888(15) 0.0677(5) Uani 1 1 d . . . . .
H26 H 1.358192 0.519938 0.511910 0.081 Uiso 1 1 calc R U . . .
C6 C 0.9460(3) 0.00562(17) 0.32070(14) 0.0663(5) Uani 1 1 d . . . . .
H6A H 1.003828 0.068464 0.293027 0.080 Uiso 1 1 calc R U . . .
H6B H 0.954059 0.038348 0.391185 0.080 Uiso 1 1 calc R U . . .
C8 C 1.0627(3) -0.14047(18) 0.37048(12) 0.0668(5) Uani 1 1 d . . . . .
H8 H 1.017335 -0.124787 0.429931 0.080 Uiso 1 1 calc R U . . .
C10 C 1.2171(3) -0.24607(18) 0.26377(13) 0.0666(5) Uani 1 1 d . . . . .
H10 H 1.275619 -0.300964 0.251776 0.080 Uiso 1 1 calc R U . . .
C11 C 1.1969(2) -0.19105(15) 0.19302(11) 0.0519(4) Uani 1 1 d . . . . .
C28 C 0.9826(2) 0.33604(16) 0.42381(12) 0.0547(4) Uani 1 1 d . . . . .
H28 H 0.898749 0.274800 0.437592 0.066 Uiso 1 1 calc R U . . .
C16 C 1.2636(3) -0.45682(16) -0.10510(13) 0.0623(5) Uani 1 1 d . . . . .
H16 H 1.271814 -0.497734 -0.059526 0.075 Uiso 1 1 calc R U . . .
C24 C 1.0767(2) 0.45138(16) 0.32283(13) 0.0580(4) Uani 1 1 d . . . . .
H24 H 1.059234 0.472843 0.265887 0.070 Uiso 1 1 calc R U . . .
C15 C 1.2027(2) -0.36194(14) -0.07500(11) 0.0494(4) Uani 1 1 d . . . . .
C18 C 1.3623(4) -0.6072(2) -0.21954(18) 0.0914(8) Uani 1 1 d . . . . .
H18D H 1.351644 -0.637139 -0.163101 0.137 Uiso 0.45(3) 1 calc R U P . .
H18E H 1.286258 -0.663987 -0.274689 0.137 Uiso 0.45(3) 1 calc R U P . .
H18F H 1.479768 -0.591011 -0.234576 0.137 Uiso 0.45(3) 1 calc R U P . .
H18A H 1.393470 -0.624286 -0.285143 0.137 Uiso 0.55(3) 1 calc R U P . .
H18B H 1.458855 -0.597438 -0.173555 0.137 Uiso 0.55(3) 1 calc R U P . .
H18C H 1.265345 -0.670413 -0.213668 0.137 Uiso 0.55(3) 1 calc R U P . .
C19 C 0.3173(2) 0.24727(18) 0.19104(15) 0.0670(5) Uani 1 1 d . . . . .
H19 H 0.330517 0.300483 0.252252 0.080 Uiso 1 1 calc R U . . .
C22 C 0.2768(3) 0.0905(2) 0.01496(15) 0.0749(6) Uani 1 1 d . . . . .
H22 H 0.264906 0.035561 -0.045143 0.090 Uiso 1 1 calc R U . . .
C9 C 1.1516(3) -0.2205(2) 0.35167(14) 0.0757(6) Uani 1 1 d . . . . .
H9 H 1.167416 -0.257564 0.399017 0.091 Uiso 1 1 calc R U . . .
C25 C 1.2301(3) 0.50958(18) 0.38384(16) 0.0696(5) Uani 1 1 d . . . . .
H25 H 1.314767 0.568292 0.367442 0.083 Uiso 1 1 calc R U . . .
C20 C 0.1639(3) 0.2130(2) 0.13224(19) 0.0847(7) Uani 1 1 d . . . . .
H20 H 0.074603 0.242245 0.152944 0.102 Uiso 1 1 calc R U . . .
C17 C 1.3138(2) -0.49629(15) -0.19788(13) 0.0540(4) Uani 1 1 d . . . . .
C21 C 0.1443(3) 0.1353(2) 0.04304(19) 0.0896(7) Uani 1 1 d . . . . .
H21 H 0.042180 0.112326 0.000941 0.108 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 0.0033 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
_geom_angle_publ_flag
O3 Co1 O2 89.90(4) 2_755 . ?
O3 Co1 O1 175.20(4) 2_755 . ?
O2 Co1 O1 89.14(4) . . ?
O3 Co1 O4 88.46(4) 2_755 2_755 ?
O2 Co1 O4 177.59(4) . 2_755 ?
O1 Co1 O4 92.64(4) . 2_755 ?
O3 Co1 N1 88.40(5) 2_755 . ?
O2 Co1 N1 92.56(5) . . ?
O1 Co1 N1 86.94(5) . . ?
O4 Co1 N1 89.16(5) 2_755 . ?
O3 Co1 N2 92.19(5) 2_755 . ?
O2 Co1 N2 88.77(5) . . ?
O1 Co1 N2 92.50(5) . . ?
O4 Co1 N2 89.52(5) 2_755 . ?
N1 Co1 N2 178.54(5) . . ?
C2 O1 Co1 126.12(10) . . ?
C15 O3 Co1 125.36(10) . 2_755 ?
C17 O4 Co1 125.50(10) . 2_755 ?
C4 O2 Co1 126.36(10) . . ?
C23 N1 C19 117.59(15) . . ?
C23 N1 Co1 121.29(11) . . ?
C19 N1 Co1 120.75(12) . . ?
C28 N2 C24 117.12(15) . . ?
C28 N2 Co1 120.52(11) . . ?
C24 N2 Co1 122.19(11) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C2 C1 H1F 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
O1 C2 C3 125.58(15) . . ?
O1 C2 C1 115.79(15) . . ?
C3 C2 C1 118.60(16) . . ?
C4 C5 C6 108.68(14) . . ?
C4 C5 H5A 110.0 . . ?
C6 C5 H5A 110.0 . . ?
C4 C5 H5B 110.0 . . ?
C6 C5 H5B 110.0 . . ?
H5A C5 H5B 108.3 . . ?
C2 C3 C4 125.86(16) . . ?
C2 C3 H3 117.1 . . ?
C4 C3 H3 117.1 . . ?
C11 C13 C14 112.15(15) . . ?
C11 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C11 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C11 C12 C7 122.71(15) . . ?
C11 C12 H12 118.6 . . ?
C7 C12 H12 118.6 . . ?
C8 C7 C12 117.79(15) . . ?
C8 C7 C6 121.35(16) . . ?
C12 C7 C6 120.85(16) . . ?
N1 C23 C22 123.25(18) . . ?
N1 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
C26 C27 C28 119.08(18) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
O2 C4 C3 125.64(15) . . ?
O2 C4 C5 115.25(14) . . ?
C3 C4 C5 118.99(15) . . ?
C13 C14 C15 112.65(14) . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C27 C26 C25 118.31(18) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
C7 C6 C5 114.41(16) . . ?
C7 C6 H6A 108.7 . . ?
C5 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C5 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C9 C8 C7 120.31(16) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C9 C10 C11 120.58(17) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 117.94(15) . . ?
C12 C11 C13 121.12(15) . . ?
C10 C11 C13 120.93(16) . . ?
N2 C28 C27 123.39(17) . . ?
N2 C28 H28 118.3 . . ?
C27 C28 H28 118.3 . . ?
C15 C16 C17 125.93(16) . . ?
C15 C16 H16 117.0 . . ?
C17 C16 H16 117.0 . . ?
N2 C24 C25 122.54(18) . . ?
N2 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
O3 C15 C16 125.55(14) . . ?
O3 C15 C14 115.24(15) . . ?
C16 C15 C14 119.21(16) . . ?
C17 C18 H18D 109.5 . . ?
C17 C18 H18E 109.5 . . ?
H18D C18 H18E 109.5 . . ?
C17 C18 H18F 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C20 122.97(19) . . ?
N1 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
C23 C22 C21 117.84(19) . . ?
C23 C22 H22 121.1 . . ?
C21 C22 H22 121.1 . . ?
C10 C9 C8 120.65(17) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C26 C25 C24 119.53(19) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C21 C20 C19 118.6(2) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
O4 C17 C16 125.57(15) . . ?
O4 C17 C18 116.36(16) . . ?
C16 C17 C18 118.07(17) . . ?
C20 C21 C22 119.69(19) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
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 O3 2.0450(10) 2_755 ?
Co1 O2 2.0453(11) . ?
Co1 O1 2.0492(10) . ?
Co1 O4 2.0613(11) 2_755 ?
Co1 N1 2.1695(13) . ?
Co1 N2 2.1830(13) . ?
O1 C2 1.2613(19) . ?
O3 C15 1.2638(19) . ?
O4 C17 1.251(2) . ?
O2 C4 1.2626(19) . ?
N1 C23 1.325(2) . ?
N1 C19 1.335(2) . ?
N2 C28 1.331(2) . ?
N2 C24 1.334(2) . ?
C1 C2 1.512(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C1 H1F 0.9600 . ?
C2 C3 1.393(2) . ?
C5 C4 1.518(2) . ?
C5 C6 1.524(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C3 C4 1.399(2) . ?
C3 H3 0.9300 . ?
C13 C11 1.511(2) . ?
C13 C14 1.513(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C12 C11 1.379(2) . ?
C12 C7 1.386(2) . ?
C12 H12 0.9300 . ?
C7 C8 1.382(2) . ?
C7 C6 1.506(2) . ?
C23 C22 1.368(3) . ?
C23 H23 0.9300 . ?
C27 C26 1.362(3) . ?
C27 C28 1.377(2) . ?
C27 H27 0.9300 . ?
C14 C15 1.518(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C26 C25 1.372(3) . ?
C26 H26 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C8 C9 1.378(3) . ?
C8 H8 0.9300 . ?
C10 C9 1.372(2) . ?
C10 C11 1.380(2) . ?
C10 H10 0.9300 . ?
C28 H28 0.9300 . ?
C16 C15 1.392(2) . ?
C16 C17 1.402(2) . ?
C16 H16 0.9300 . ?
C24 C25 1.379(3) . ?
C24 H24 0.9300 . ?
C18 C17 1.512(2) . ?
C18 H18D 0.9600 . ?
C18 H18E 0.9600 . ?
C18 H18F 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.365(3) . ?
C19 H19 0.9300 . ?
C22 C21 1.381(3) . ?
C22 H22 0.9300 . ?
C9 H9 0.9300 . ?
C25 H25 0.9300 . ?
C20 C21 1.356(3) . ?
C20 H20 0.9300 . ?
C21 H21 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
_geom_torsion_publ_flag
Co1 O1 C2 C3 12.5(2) . . . . ?
Co1 O1 C2 C1 -169.76(12) . . . . ?
O1 C2 C3 C4 -3.4(3) . . . . ?
C1 C2 C3 C4 178.94(18) . . . . ?
C11 C12 C7 C8 1.5(3) . . . . ?
C11 C12 C7 C6 -179.44(18) . . . . ?
C19 N1 C23 C22 1.9(3) . . . . ?
Co1 N1 C23 C22 -171.08(15) . . . . ?
Co1 O2 C4 C3 7.7(2) . . . . ?
Co1 O2 C4 C5 -168.11(10) . . . . ?
C2 C3 C4 O2 -7.8(3) . . . . ?
C2 C3 C4 C5 167.88(17) . . . . ?
C6 C5 C4 O2 71.67(19) . . . . ?
C6 C5 C4 C3 -104.46(18) . . . . ?
C11 C13 C14 C15 175.78(15) . . . . ?
C28 C27 C26 C25 -0.9(3) . . . . ?
C8 C7 C6 C5 -96.4(2) . . . . ?
C12 C7 C6 C5 84.6(2) . . . . ?
C4 C5 C6 C7 -173.21(15) . . . . ?
C12 C7 C8 C9 -0.1(3) . . . . ?
C6 C7 C8 C9 -179.2(2) . . . . ?
C7 C12 C11 C10 -1.7(3) . . . . ?
C7 C12 C11 C13 176.64(17) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C9 C10 C11 C13 -177.8(2) . . . . ?
C14 C13 C11 C12 -100.6(2) . . . . ?
C14 C13 C11 C10 77.7(2) . . . . ?
C24 N2 C28 C27 1.9(2) . . . . ?
Co1 N2 C28 C27 -173.50(13) . . . . ?
C26 C27 C28 N2 -1.0(3) . . . . ?
C28 N2 C24 C25 -0.8(3) . . . . ?
Co1 N2 C24 C25 174.42(14) . . . . ?
Co1 O3 C15 C16 -13.4(2) 2_755 . . . ?
Co1 O3 C15 C14 166.94(11) 2_755 . . . ?
C17 C16 C15 O3 -2.8(3) . . . . ?
C17 C16 C15 C14 176.79(19) . . . . ?
C13 C14 C15 O3 -68.1(2) . . . . ?
C13 C14 C15 C16 112.2(2) . . . . ?
C23 N1 C19 C20 -1.9(3) . . . . ?
Co1 N1 C19 C20 171.13(18) . . . . ?
N1 C23 C22 C21 -0.1(3) . . . . ?
C11 C10 C9 C8 0.8(4) . . . . ?
C7 C8 C9 C10 -1.0(4) . . . . ?
C27 C26 C25 C24 1.8(3) . . . . ?
N2 C24 C25 C26 -1.0(3) . . . . ?
N1 C19 C20 C21 0.1(4) . . . . ?
Co1 O4 C17 C16 9.6(3) 2_755 . . . ?
Co1 O4 C17 C18 -170.55(15) 2_755 . . . ?
C15 C16 C17 O4 4.9(3) . . . . ?
C15 C16 C17 C18 -174.9(2) . . . . ?
C19 C20 C21 C22 1.8(4) . . . . ?
C23 C22 C21 C20 -1.8(4) . . . . ?
