#------------------------------------------------------------------------------
#$Date: 2023-03-02 10:05:00 +0200 (Thu, 02 Mar 2023) $
#$Revision: 281232 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/68/8106802.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_8106802
loop_
_publ_author_name
'Gao, Ye'
_publ_section_title
;
 Crystal structure of
 poly[bis(μ4-4,4′-(1,2-phenylenebis(oxy))dibenzoato-κ4
 O:O′:O′′:O′′′)bis(μ3-4,4′-(1,2-phenylenebis(oxy))dibenzoato--κ3
 O:O′:O′′)(μ2-1-(4-((1H-imidazol-1-yl)methyl)benzyl)-1H-imidazole-κ2
 N:N′)tetracobalt(II)], C94H62O24N4Co4
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              121
_journal_page_last               123
_journal_paper_doi               10.1515/ncrs-2015-0056
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C47 H31 Co2 N2 O12'
_chemical_formula_sum            'C47 H31 Co2 N2 O12'
_chemical_formula_weight         933.60
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                94.227(2)
_cell_angle_beta                 98.390(2)
_cell_angle_gamma                98.965(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3604(11)
_cell_length_b                   11.7945(14)
_cell_length_c                   19.805(2)
_cell_measurement_reflns_used    8263
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      0.99
_cell_volume                     2126.2(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11706
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0540
_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)+(0.0670P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                5040
_reflns_number_total             8263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0056_Suppl.cif
_cod_data_source_block           kl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_database_code               8106802
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
C1 C 0.5033(5) 0.2596(4) 0.2623(2) 0.0431(10) Uani 1 1 d . . .
C2 C 0.6481(4) 0.3339(3) 0.2684(2) 0.0375(9) Uani 1 1 d . . .
C3 C 0.6648(4) 0.4282(3) 0.2298(2) 0.0412(10) Uani 1 1 d . . .
H3 H 0.5841 0.4461 0.2019 0.049 Uiso 1 1 calc R . .
C4 C 0.7999(4) 0.4942(4) 0.2331(2) 0.0431(10) Uani 1 1 d . . .
H4 H 0.8110 0.5566 0.2071 0.052 Uiso 1 1 calc R . .
C5 C 0.9186(4) 0.4693(3) 0.2743(2) 0.0370(9) Uani 1 1 d . . .
C6 C 0.9052(4) 0.3777(4) 0.3139(2) 0.0459(11) Uani 1 1 d . . .
H6 H 0.9862 0.3613 0.3424 0.055 Uiso 1 1 calc R . .
C7 C 0.7687(4) 0.3111(4) 0.3103(2) 0.0472(11) Uani 1 1 d . . .
H7 H 0.7581 0.2493 0.3368 0.057 Uiso 1 1 calc R . .
C8 C 1.1629(4) 0.5448(3) 0.3269(2) 0.0403(10) Uani 1 1 d . . .
C9 C 1.2853(5) 0.4960(4) 0.3217(3) 0.0520(12) Uani 1 1 d . . .
H9 H 1.2928 0.4537 0.2812 0.062 Uiso 1 1 calc R . .
C10 C 1.3966(5) 0.5098(4) 0.3765(3) 0.0619(14) Uani 1 1 d . . .
H10 H 1.4789 0.4756 0.3736 0.074 Uiso 1 1 calc R . .
C11 C 1.3865(5) 0.5745(4) 0.4359(3) 0.0620(14) Uani 1 1 d . . .
H11 H 1.4630 0.5848 0.4727 0.074 Uiso 1 1 calc R . .
C12 C 1.2637(5) 0.6241(4) 0.4414(2) 0.0537(12) Uani 1 1 d . . .
H12 H 1.2568 0.6665 0.4820 0.064 Uiso 1 1 calc R . .
C13 C 1.1514(4) 0.6103(4) 0.3865(2) 0.0446(10) Uani 1 1 d . . .
C14 C 0.9931(5) 0.7059(4) 0.4449(2) 0.0500(11) Uani 1 1 d . . .
C15 C 1.0589(5) 0.8168(4) 0.4704(2) 0.0597(13) Uani 1 1 d . . .
H15 H 1.1265 0.8584 0.4476 0.072 Uiso 1 1 calc R . .
C16 C 1.0233(5) 0.8654(4) 0.5302(2) 0.0547(12) Uani 1 1 d . . .
H16 H 1.0696 0.9391 0.5485 0.066 Uiso 1 1 calc R . .
C17 C 0.9188(4) 0.8045(3) 0.5628(2) 0.0386(9) Uani 1 1 d . . .
C18 C 0.8520(5) 0.6943(4) 0.5347(2) 0.0507(11) Uani 1 1 d . . .
H18 H 0.7812 0.6529 0.5560 0.061 Uiso 1 1 calc R . .
C19 C 0.8894(5) 0.6459(4) 0.4759(2) 0.0534(12) Uani 1 1 d . . .
H19 H 0.8439 0.5721 0.4574 0.064 Uiso 1 1 calc R . .
C20 C 0.8861(5) 0.8540(4) 0.6287(2) 0.0407(10) Uani 1 1 d . . .
C21 C -0.0648(5) 0.1624(4) 0.1754(2) 0.0451(11) Uani 1 1 d . . .
C22 C -0.1691(4) 0.2139(4) 0.1273(2) 0.0440(10) Uani 1 1 d . . .
C23 C -0.3083(5) 0.1558(4) 0.1032(3) 0.0583(13) Uani 1 1 d . . .
H23 H -0.3361 0.0819 0.1155 0.070 Uiso 1 1 calc R . .
C24 C -0.4076(5) 0.2045(4) 0.0613(3) 0.0651(14) Uani 1 1 d . . .
H24 H -0.5008 0.1638 0.0443 0.078 Uiso 1 1 calc R . .
C25 C -0.3656(5) 0.3151(4) 0.0450(2) 0.0473(11) Uani 1 1 d . . .
C26 C -0.2267(5) 0.3738(4) 0.0671(2) 0.0482(11) Uani 1 1 d . . .
H26 H -0.1987 0.4472 0.0541 0.058 Uiso 1 1 calc R . .
C27 C -0.1293(4) 0.3238(4) 0.1084(2) 0.0442(10) Uani 1 1 d . . .
H27 H -0.0353 0.3640 0.1240 0.053 Uiso 1 1 calc R . .
C28 C -0.6068(5) 0.3339(4) -0.0073(2) 0.0480(11) Uani 1 1 d . . .
C29 C -0.6875(6) 0.3098(5) 0.0428(3) 0.0746(17) Uani 1 1 d . . .
H29 H -0.6427 0.3186 0.0884 0.090 Uiso 1 1 calc R . .
C30 C -0.8360(7) 0.2722(6) 0.0261(3) 0.091(2) Uani 1 1 d . . .
H30 H -0.8914 0.2530 0.0602 0.109 Uiso 1 1 calc R . .
C31 C -0.9021(6) 0.2631(6) -0.0409(3) 0.089(2) Uani 1 1 d . . .
H31 H -1.0029 0.2392 -0.0520 0.106 Uiso 1 1 calc R . .
C32 C -0.8220(5) 0.2887(4) -0.0914(3) 0.0583(13) Uani 1 1 d . . .
H32 H -0.8675 0.2821 -0.1369 0.070 Uiso 1 1 calc R . .
C33 C -0.6734(4) 0.3242(4) -0.0748(2) 0.0417(10) Uani 1 1 d . . .
C34 C -0.4885(4) 0.2936(4) -0.1405(2) 0.0407(10) Uani 1 1 d . . .
C35 C -0.5102(5) 0.1755(4) -0.1384(2) 0.0508(11) Uani 1 1 d . . .
H35 H -0.5926 0.1378 -0.1231 0.061 Uiso 1 1 calc R . .
C36 C -0.4076(4) 0.1144(4) -0.1593(2) 0.0483(11) Uani 1 1 d . . .
H36 H -0.4210 0.0349 -0.1576 0.058 Uiso 1 1 calc R . .
C37 C -0.2860(4) 0.1685(3) -0.1823(2) 0.0384(9) Uani 1 1 d . . .
C38 C -0.2652(5) 0.2880(4) -0.1835(2) 0.0491(11) Uani 1 1 d . . .
H38 H -0.1827 0.3259 -0.1986 0.059 Uiso 1 1 calc R . .
C39 C -0.3670(5) 0.3502(4) -0.1622(2) 0.0500(11) Uani 1 1 d . . .
H39 H -0.3529 0.4299 -0.1627 0.060 Uiso 1 1 calc R . .
C40 C -0.1817(5) 0.1022(4) -0.2086(2) 0.0469(11) Uani 1 1 d . . .
C41 C -0.3276(4) -0.0563(4) 0.3051(2) 0.0411(10) Uani 1 1 d . . .
H41 H -0.3318 0.0207 0.2994 0.049 Uiso 1 1 calc R . .
C42 C -0.2583(5) -0.2202(4) 0.3053(2) 0.0505(11) Uani 1 1 d . . .
H42 H -0.2037 -0.2787 0.2999 0.061 Uiso 1 1 calc R . .
C43 C -0.3842(5) -0.2307(4) 0.3304(2) 0.0557(12) Uani 1 1 d . . .
H43 H -0.4331 -0.2972 0.3448 0.067 Uiso 1 1 calc R . .
C44 C -0.5559(4) -0.0933(4) 0.3566(2) 0.0483(11) Uani 1 1 d . . .
H44A H -0.6326 -0.1604 0.3509 0.058 Uiso 1 1 calc R . .
H44B H -0.5921 -0.0358 0.3292 0.058 Uiso 1 1 calc R . .
C45 C -0.5242(4) -0.0456(4) 0.4311(2) 0.0400(10) Uani 1 1 d . . .
C46 C -0.4653(5) -0.1047(4) 0.4824(2) 0.0593(13) Uani 1 1 d . . .
H46 H -0.4395 -0.1759 0.4710 0.071 Uiso 1 1 calc R . .
C47 C -0.4432(5) -0.0614(4) 0.5505(2) 0.0581(13) Uani 1 1 d . . .
H47 H -0.4061 -0.1046 0.5842 0.070 Uiso 1 1 calc R . .
N1 N -0.2224(3) -0.1101(3) 0.28878(17) 0.0396(8) Uani 1 1 d . . .
N2 N -0.4271(3) -0.1262(3) 0.33084(16) 0.0387(8) Uani 1 1 d . . .
O1 O 0.3936(3) 0.2891(2) 0.22520(14) 0.0462(7) Uani 1 1 d . . .
O2 O 0.4851(3) 0.1702(3) 0.29207(17) 0.0574(8) Uani 1 1 d . . .
O3 O 1.0536(3) 0.5351(2) 0.27092(14) 0.0451(7) Uani 1 1 d . . .
O4 O 1.0260(3) 0.6567(3) 0.38427(15) 0.0600(9) Uani 1 1 d . . .
O5 O 0.8005(3) 0.7940(3) 0.65938(14) 0.0495(7) Uani 1 1 d . . .
O6 O 0.9498(4) 0.9555(3) 0.64966(15) 0.0585(8) Uani 1 1 d . . .
O7 O 0.0647(3) 0.2121(3) 0.19038(15) 0.0505(8) Uani 1 1 d . . .
O8 O -0.1162(3) 0.0676(3) 0.19644(17) 0.0599(9) Uani 1 1 d . . .
O9 O -0.4570(3) 0.3739(3) 0.00509(16) 0.0619(9) Uani 1 1 d . . .
O10 O -0.5921(3) 0.3590(3) -0.12527(15) 0.0502(8) Uani 1 1 d . . .
O11 O -0.2088(4) -0.0065(3) -0.21265(17) 0.0640(9) Uani 1 1 d . . .
O12 O -0.0677(3) 0.1534(3) -0.22757(15) 0.0541(8) Uani 1 1 d . . .
Co1 Co -0.03781(6) -0.03350(5) 0.26000(3) 0.03853(17) Uani 1 1 d . . .
Co2 Co 0.23801(6) 0.17003(5) 0.24628(3) 0.03793(16) Uani 1 1 d . . .
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
O2 C1 O1 119.5(4) . .
O2 C1 C2 122.1(4) . .
O1 C1 C2 118.4(4) . .
O2 C1 Co2 68.6(2) . .
O1 C1 Co2 51.08(19) . .
C2 C1 Co2 168.4(3) . .
C7 C2 C3 118.7(4) . .
C7 C2 C1 121.5(4) . .
C3 C2 C1 119.8(4) . .
C4 C3 C2 119.9(4) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C5 C4 C3 120.5(4) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C6 121.0(4) . .
C4 C5 O3 116.9(4) . .
C6 C5 O3 122.0(4) . .
C7 C6 C5 118.4(4) . .
C7 C6 H6 120.8 . .
C5 C6 H6 120.8 . .
C2 C7 C6 121.6(4) . .
C2 C7 H7 119.2 . .
C6 C7 H7 119.2 . .
C9 C8 O3 119.8(4) . .
C9 C8 C13 120.9(4) . .
O3 C8 C13 119.1(4) . .
C10 C9 C8 119.7(4) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C9 C10 C11 119.9(4) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C10 C11 C12 120.6(5) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C13 C12 C11 119.6(5) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
O4 C13 C12 125.8(4) . .
O4 C13 C8 115.1(4) . .
C12 C13 C8 119.1(4) . .
C19 C14 C15 120.9(4) . .
C19 C14 O4 118.9(4) . .
C15 C14 O4 120.0(4) . .
C14 C15 C16 119.4(5) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.3 . .
C15 C16 C17 120.1(4) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C16 C17 C18 118.9(4) . .
C16 C17 C20 120.2(4) . .
C18 C17 C20 120.8(4) . .
C19 C18 C17 120.6(4) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C14 C19 C18 119.9(4) . .
C14 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
O5 C20 O6 124.8(4) . .
O5 C20 C17 118.8(4) . .
O6 C20 C17 116.4(4) . .
O7 C21 O8 125.0(4) . .
O7 C21 C22 118.8(4) . .
O8 C21 C22 116.1(4) . .
C23 C22 C27 118.6(4) . .
C23 C22 C21 120.9(4) . .
C27 C22 C21 120.5(4) . .
C22 C23 C24 121.4(4) . .
C22 C23 H23 119.3 . .
C24 C23 H23 119.3 . .
C23 C24 C25 118.5(4) . .
C23 C24 H24 120.8 . .
C25 C24 H24 120.8 . .
C26 C25 C24 121.2(4) . .
C26 C25 O9 115.2(4) . .
C24 C25 O9 123.6(4) . .
C25 C26 C27 119.5(4) . .
C25 C26 H26 120.3 . .
C27 C26 H26 120.3 . .
C26 C27 C22 120.8(4) . .
C26 C27 H27 119.6 . .
C22 C27 H27 119.6 . .
C29 C28 C33 120.3(4) . .
C29 C28 O9 123.5(4) . .
C33 C28 O9 116.1(4) . .
C28 C29 C30 119.8(5) . .
C28 C29 H29 120.1 . .
C30 C29 H29 120.1 . .
C31 C30 C29 119.8(5) . .
C31 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
C32 C31 C30 120.7(5) . .
C32 C31 H31 119.7 . .
C30 C31 H31 119.7 . .
C31 C32 C33 119.4(5) . .
C31 C32 H32 120.3 . .
C33 C32 H32 120.3 . .
C32 C33 C28 120.0(4) . .
C32 C33 O10 119.8(4) . .
C28 C33 O10 120.0(4) . .
C39 C34 C35 121.1(4) . .
C39 C34 O10 116.9(4) . .
C35 C34 O10 121.9(4) . .
C36 C35 C34 118.9(4) . .
C36 C35 H35 120.6 . .
C34 C35 H35 120.6 . .
C37 C36 C35 121.3(4) . .
C37 C36 H36 119.4 . .
C35 C36 H36 119.4 . .
C36 C37 C38 119.0(4) . .
C36 C37 C40 121.1(4) . .
C38 C37 C40 119.8(4) . .
C39 C38 C37 120.1(4) . .
C39 C38 H38 119.9 . .
C37 C38 H38 119.9 . .
C34 C39 C38 119.6(4) . .
C34 C39 H39 120.2 . .
C38 C39 H39 120.2 . .
O12 C40 O11 120.6(4) . .
O12 C40 C37 120.4(4) . .
O11 C40 C37 119.0(4) . .
N1 C41 N2 111.4(4) . .
N1 C41 H41 124.3 . .
N2 C41 H41 124.3 . .
C43 C42 N1 109.4(4) . .
C43 C42 H42 125.3 . .
N1 C42 H42 125.3 . .
C42 C43 N2 107.0(4) . .
C42 C43 H43 126.5 . .
N2 C43 H43 126.5 . .
N2 C44 C45 113.3(3) . .
N2 C44 H44A 108.9 . .
C45 C44 H44A 108.9 . .
N2 C44 H44B 108.9 . .
C45 C44 H44B 108.9 . .
H44A C44 H44B 107.7 . .
C46 C45 C47 117.7(4) . 2_456
C46 C45 C44 122.9(4) . .
C47 C45 C44 119.5(4) 2_456 .
C45 C46 C47 121.7(4) . .
C45 C46 H46 119.1 . .
C47 C46 H46 119.1 . .
C45 C47 C46 120.5(4) 2_456 .
C45 C47 H47 119.7 2_456 .
C46 C47 H47 119.7 . .
C41 N1 C42 105.3(3) . .
C41 N1 Co1 124.8(3) . .
C42 N1 Co1 129.3(3) . .
C41 N2 C43 106.9(3) . .
C41 N2 C44 125.7(4) . .
C43 N2 C44 127.3(4) . .
C1 O1 Co2 98.5(2) . .
C1 O2 Co2 81.9(2) . .
C8 O3 C5 118.2(3) . .
C13 O4 C14 118.8(3) . .
C20 O5 Co2 126.6(3) . 2_666
C20 O6 Co1 133.7(3) . 2_666
C21 O7 Co2 131.9(3) . .
C21 O8 Co1 134.4(3) . .
C25 O9 C28 119.7(4) . .
C34 O10 C33 117.2(3) . .
C40 O11 Co2 163.0(3) . 2
C40 O12 Co1 107.0(3) . 2
O8 Co1 O6 113.89(14) . 2_666
O8 Co1 O12 119.99(14) . 2
O6 Co1 O12 113.73(13) 2_666 2
O8 Co1 N1 100.36(13) . .
O6 Co1 N1 95.98(13) 2_666 .
O12 Co1 N1 108.73(14) 2 .
O11 Co2 O1 124.64(13) 2 .
O11 Co2 O7 98.59(13) 2 .
O1 Co2 O7 100.25(12) . .
O11 Co2 O5 116.48(14) 2 2_666
O1 Co2 O5 109.81(12) . 2_666
O7 Co2 O5 101.60(12) . 2_666
O11 Co2 O2 91.91(12) 2 .
O1 Co2 O2 59.80(11) . .
O7 Co2 O2 159.87(12) . .
O5 Co2 O2 88.81(12) 2_666 .
O11 Co2 C1 111.33(14) 2 .
O1 Co2 C1 30.37(12) . .
O7 Co2 C1 130.62(14) . .
O5 Co2 C1 98.96(13) 2_666 .
O2 Co2 C1 29.50(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.247(5) .
C1 O1 1.282(5) .
C1 C2 1.478(6) .
C1 Co2 2.507(4) .
C2 C7 1.375(5) .
C2 C3 1.398(5) .
C3 C4 1.368(5) .
C3 H3 0.9300 .
C4 C5 1.363(5) .
C4 H4 0.9300 .
C5 C6 1.382(5) .
C5 O3 1.389(5) .
C6 C7 1.381(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.374(6) .
C8 O3 1.379(5) .
C8 C13 1.389(5) .
C9 C10 1.372(6) .
C9 H9 0.9300 .
C10 C11 1.377(7) .
C10 H10 0.9300 .
C11 C12 1.383(6) .
C11 H11 0.9300 .
C12 C13 1.380(6) .
C12 H12 0.9300 .
C13 O4 1.366(5) .
C14 C19 1.358(6) .
C14 C15 1.380(6) .
C14 O4 1.391(5) .
C15 C16 1.384(6) .
C15 H15 0.9300 .
C16 C17 1.387(6) .
C16 H16 0.9300 .
C17 C18 1.388(6) .
C17 C20 1.483(6) .
C18 C19 1.375(6) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 O5 1.242(5) .
C20 O6 1.263(5) .
C21 O7 1.245(5) .
C21 O8 1.271(5) .
C21 C22 1.493(5) .
C22 C23 1.374(6) .
C22 C27 1.385(6) .
C23 C24 1.377(6) .
C23 H23 0.9300 .
C24 C25 1.378(6) .
C24 H24 0.9300 .
C25 C26 1.368(6) .
C25 O9 1.380(5) .
C26 C27 1.368(5) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.353(6) .
C28 C33 1.378(6) .
C28 O9 1.388(5) .
C29 C30 1.374(8) .
C29 H29 0.9300 .
C30 C31 1.369(8) .
C30 H30 0.9300 .
C31 C32 1.359(7) .
C31 H31 0.9300 .
C32 C33 1.373(6) .
C32 H32 0.9300 .
C33 O10 1.390(5) .
C34 C39 1.368(6) .
C34 C35 1.381(6) .
C34 O10 1.382(4) .
C35 C36 1.379(5) .
C35 H35 0.9300 .
C36 C37 1.371(6) .
C36 H36 0.9300 .
C37 C38 1.394(6) .
C37 C40 1.471(5) .
C38 C39 1.383(5) .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 O12 1.262(5) .
C40 O11 1.262(5) .
C41 N1 1.317(5) .
C41 N2 1.329(5) .
C41 H41 0.9300 .
C42 C43 1.336(6) .
C42 N1 1.365(5) .
C42 H42 0.9300 .
C43 N2 1.355(5) .
C43 H43 0.9300 .
C44 N2 1.469(5) .
C44 C45 1.510(5) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C46 1.373(6) .
C45 C47 1.379(6) 2_456
C46 C47 1.380(6) .
C46 H46 0.9300 .
C47 C45 1.379(6) 2_456
C47 H47 0.9300 .
N1 Co1 2.001(3) .
O1 Co2 1.973(3) .
O2 Co2 2.358(3) .
O5 Co2 1.982(3) 2_666
O6 Co1 1.954(3) 2_666
O7 Co2 1.978(3) .
O8 Co1 1.942(3) .
O11 Co2 1.957(3) 2
O12 Co1 1.968(3) 2
Co1 O6 1.954(3) 2_666
Co1 O12 1.968(3) 2
Co2 O11 1.957(3) 2
Co2 O5 1.982(3) 2_666
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
O2 C1 C2 C7 -3.5(6) . . . .
O1 C1 C2 C7 176.3(4) . . . .
Co2 C1 C2 C7 152.6(13) . . . .
O2 C1 C2 C3 175.1(4) . . . .
O1 C1 C2 C3 -5.1(6) . . . .
Co2 C1 C2 C3 -28.8(17) . . . .
C7 C2 C3 C4 1.4(6) . . . .
C1 C2 C3 C4 -177.2(4) . . . .
C2 C3 C4 C5 -0.6(6) . . . .
C3 C4 C5 C6 -0.5(6) . . . .
C3 C4 C5 O3 175.3(4) . . . .
C4 C5 C6 C7 0.6(6) . . . .
O3 C5 C6 C7 -174.9(4) . . . .
C3 C2 C7 C6 -1.2(6) . . . .
C1 C2 C7 C6 177.4(4) . . . .
C5 C6 C7 C2 0.2(6) . . . .
O3 C8 C9 C10 177.3(4) . . . .
C13 C8 C9 C10 1.4(7) . . . .
C8 C9 C10 C11 -1.3(7) . . . .
C9 C10 C11 C12 1.2(7) . . . .
C10 C11 C12 C13 -1.1(7) . . . .
C11 C12 C13 O4 -178.3(4) . . . .
C11 C12 C13 C8 1.1(7) . . . .
C9 C8 C13 O4 178.2(4) . . . .
O3 C8 C13 O4 2.2(6) . . . .
C9 C8 C13 C12 -1.3(6) . . . .
O3 C8 C13 C12 -177.3(4) . . . .
C19 C14 C15 C16 2.8(7) . . . .
O4 C14 C15 C16 179.0(4) . . . .
C14 C15 C16 C17 -2.1(7) . . . .
C15 C16 C17 C18 0.5(7) . . . .
C15 C16 C17 C20 176.8(4) . . . .
C16 C17 C18 C19 0.5(6) . . . .
C20 C17 C18 C19 -175.8(4) . . . .
C15 C14 C19 C18 -1.9(7) . . . .
O4 C14 C19 C18 -178.0(4) . . . .
C17 C18 C19 C14 0.2(7) . . . .
C16 C17 C20 O5 -174.5(4) . . . .
C18 C17 C20 O5 1.8(6) . . . .
C16 C17 C20 O6 5.0(6) . . . .
C18 C17 C20 O6 -178.7(4) . . . .
O7 C21 C22 C23 172.6(4) . . . .
O8 C21 C22 C23 -5.4(6) . . . .
O7 C21 C22 C27 -10.3(6) . . . .
O8 C21 C22 C27 171.7(4) . . . .
C27 C22 C23 C24 -0.1(7) . . . .
C21 C22 C23 C24 177.1(4) . . . .
C22 C23 C24 C25 -1.6(8) . . . .
C23 C24 C25 C26 3.0(7) . . . .
C23 C24 C25 O9 -178.1(4) . . . .
C24 C25 C26 C27 -2.7(7) . . . .
O9 C25 C26 C27 178.3(4) . . . .
C25 C26 C27 C22 0.9(6) . . . .
C23 C22 C27 C26 0.4(6) . . . .
C21 C22 C27 C26 -176.8(4) . . . .
C33 C28 C29 C30 1.9(8) . . . .
O9 C28 C29 C30 179.0(5) . . . .
C28 C29 C30 C31 -2.2(9) . . . .
C29 C30 C31 C32 1.4(10) . . . .
C30 C31 C32 C33 -0.2(9) . . . .
C31 C32 C33 C28 -0.1(7) . . . .
C31 C32 C33 O10 -175.1(5) . . . .
C29 C28 C33 C32 -0.8(7) . . . .
O9 C28 C33 C32 -178.1(4) . . . .
C29 C28 C33 O10 174.2(4) . . . .
O9 C28 C33 O10 -3.1(6) . . . .
C39 C34 C35 C36 -0.7(7) . . . .
O10 C34 C35 C36 175.1(4) . . . .
C34 C35 C36 C37 -0.5(7) . . . .
C35 C36 C37 C38 1.1(7) . . . .
C35 C36 C37 C40 -176.1(4) . . . .
C36 C37 C38 C39 -0.7(6) . . . .
C40 C37 C38 C39 176.6(4) . . . .
C35 C34 C39 C38 1.1(7) . . . .
O10 C34 C39 C38 -174.9(4) . . . .
C37 C38 C39 C34 -0.4(7) . . . .
C36 C37 C40 O12 -177.6(4) . . . .
C38 C37 C40 O12 5.2(6) . . . .
C36 C37 C40 O11 3.2(6) . . . .
C38 C37 C40 O11 -174.0(4) . . . .
N1 C42 C43 N2 -1.0(5) . . . .
N2 C44 C45 C46 -55.7(6) . . . .
N2 C44 C45 C47 125.2(4) . . . 2_456
C47 C45 C46 C47 2.0(8) 2_456 . . .
C44 C45 C46 C47 -177.1(4) . . . .
C45 C46 C47 C45 -2.1(8) . . . 2_456
N2 C41 N1 C42 0.0(5) . . . .
N2 C41 N1 Co1 -171.6(2) . . . .
C43 C42 N1 C41 0.6(5) . . . .
C43 C42 N1 Co1 171.7(3) . . . .
N1 C41 N2 C43 -0.6(5) . . . .
N1 C41 N2 C44 177.6(3) . . . .
C42 C43 N2 C41 1.0(5) . . . .
C42 C43 N2 C44 -177.2(4) . . . .
C45 C44 N2 C41 -86.8(5) . . . .
C45 C44 N2 C43 91.1(5) . . . .
O2 C1 O1 Co2 5.8(4) . . . .
C2 C1 O1 Co2 -174.0(3) . . . .
O1 C1 O2 Co2 -4.8(4) . . . .
C2 C1 O2 Co2 175.0(4) . . . .
C9 C8 O3 C5 112.9(4) . . . .
C13 C8 O3 C5 -71.0(5) . . . .
C4 C5 O3 C8 155.8(3) . . . .
C6 C5 O3 C8 -28.5(5) . . . .
C12 C13 O4 C14 -11.7(7) . . . .
C8 C13 O4 C14 168.8(4) . . . .
C19 C14 O4 C13 -102.8(5) . . . .
C15 C14 O4 C13 81.0(5) . . . .
O6 C20 O5 Co2 -9.3(6) . . . 2_666
C17 C20 O5 Co2 170.1(3) . . . 2_666
O5 C20 O6 Co1 38.5(6) . . . 2_666
C17 C20 O6 Co1 -141.0(3) . . . 2_666
O8 C21 O7 Co2 1.9(7) . . . .
C22 C21 O7 Co2 -175.8(3) . . . .
O7 C21 O8 Co1 4.9(7) . . . .
C22 C21 O8 Co1 -177.3(3) . . . .
C26 C25 O9 C28 -165.9(4) . . . .
C24 C25 O9 C28 15.2(6) . . . .
C29 C28 O9 C25 52.0(6) . . . .
C33 C28 O9 C25 -130.8(4) . . . .
C39 C34 O10 C33 -149.5(4) . . . .
C35 C34 O10 C33 34.6(6) . . . .
C32 C33 O10 C34 -115.9(4) . . . .
C28 C33 O10 C34 69.1(5) . . . .
O12 C40 O11 Co2 -48.7(13) . . . 2
C37 C40 O11 Co2 130.5(10) . . . 2
O11 C40 O12 Co1 0.1(5) . . . 2
C37 C40 O12 Co1 -179.1(3) . . . 2
C21 O8 Co1 O6 53.0(5) . . . 2_666
C21 O8 Co1 O12 -86.8(4) . . . 2
C21 O8 Co1 N1 154.3(4) . . . .
C41 N1 Co1 O8 -44.5(4) . . . .
C42 N1 Co1 O8 146.0(4) . . . .
C41 N1 Co1 O6 71.2(3) . . . 2_666
C42 N1 Co1 O6 -98.3(4) . . . 2_666
C41 N1 Co1 O12 -171.2(3) . . . 2
C42 N1 Co1 O12 19.2(4) . . . 2
C1 O1 Co2 O11 -72.3(3) . . . 2
C1 O1 Co2 O7 179.7(2) . . . .
C1 O1 Co2 O5 73.3(2) . . . 2_666
C1 O1 Co2 O2 -3.1(2) . . . .
C21 O7 Co2 O11 42.9(4) . . . 2
C21 O7 Co2 O1 170.6(4) . . . .
C21 O7 Co2 O5 -76.5(4) . . . 2_666
C21 O7 Co2 O2 163.6(4) . . . .
C21 O7 Co2 C1 170.8(3) . . . .
C1 O2 Co2 O11 132.9(3) . . . 2
C1 O2 Co2 O1 3.2(2) . . . .
C1 O2 Co2 O7 11.2(5) . . . .
C1 O2 Co2 O5 -110.7(3) . . . 2_666
O2 C1 Co2 O11 -51.9(3) . . . 2
O1 C1 Co2 O11 122.7(2) . . . 2
C2 C1 Co2 O11 149.7(15) . . . 2
O2 C1 Co2 O1 -174.6(4) . . . .
C2 C1 Co2 O1 27.0(14) . . . .
O2 C1 Co2 O7 -175.0(2) . . . .
O1 C1 Co2 O7 -0.4(3) . . . .
C2 C1 Co2 O7 26.6(15) . . . .
O2 C1 Co2 O5 71.2(3) . . . 2_666
O1 C1 Co2 O5 -114.2(2) . . . 2_666
C2 C1 Co2 O5 -87.2(15) . . . 2_666
O1 C1 Co2 O2 174.6(4) . . . .
C2 C1 Co2 O2 -158.4(16) . . . .
