#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:43:10 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/76/2207616.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2207616
loop_
_publ_author_name
'Deng, Zhao-Peng'
'Gao, Shan'
'Huo, Li-Hua'
'Zhao, Jing-Gui'
_publ_section_title
;Diaquabis(4,4'-bipyridine-κN)bis(4-carboxyphenoxyacetato-κO)cobalt(II)
 tetrahydrate
;
_journal_coeditor_code           NG6234
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2550
_journal_page_last               m2552
_journal_paper_doi               10.1107/S1600536805036172
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co (C9 H7 O5)2 (C10 H8 N2)2 (H2 O)2 ], 4H2 O'
_chemical_formula_moiety         'C38 H34 Co N4 O12, 4H2 O'
_chemical_formula_sum            'C38 H42 Co N4 O16'
_chemical_formula_weight         869.69
_chemical_name_systematic
;
Diaquabis(4,4'-bipyridine-\kN)bis(4-carboxyphenoxyacetato-\kO)cobalt(II)
tetrahydrate
;
_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
_cell_angle_alpha                103.89(3)
_cell_angle_beta                 108.77(3)
_cell_angle_gamma                103.69(3)
_cell_formula_units_Z            2
_cell_length_a                   10.807(2)
_cell_length_b                   12.614(3)
_cell_length_c                   16.055(3)
_cell_measurement_reflns_used    13808
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.16
_cell_volume                     1890.7(10)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18606
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8539
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0687P)²+0.0415P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                5898
_reflns_number_total             8539
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng6234.cif
_cod_data_source_block           I
_cod_database_code               2207616
_cod_database_fobs_code          2207616
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Co1 0.0000 0.5000 0.0000 0.03434(12) Uani d S 1 Co
Co2 0.5000 0.5000 0.5000 0.02845(11) Uani d S 1 Co
O1w -0.16129(19) 0.49029(15) -0.11920(11) 0.0485(4) Uani d D 1 O
O2w 0.66883(16) 0.50357(11) 0.62040(10) 0.0335(3) Uani d D 1 O
O3w -0.06148(19) 0.53217(16) -0.38237(12) 0.0560(5) Uani d D 1 O
O4w 0.1161(2) -0.35286(14) 0.54785(14) 0.0556(5) Uani d D 1 O
O5w 0.5537(2) 0.42027(17) 0.85009(13) 0.0643(5) Uani d D 1 O
O6w 0.3598(3) 1.40440(17) -0.01638(16) 0.0681(6) Uani d D 1 O
O1 0.13775(18) 0.50999(13) -0.06673(11) 0.0453(4) Uani d . 1 O
O2 0.03514(19) 0.56041(15) -0.18875(11) 0.0486(4) Uani d . 1 O
O3 0.2889(2) 0.66067(13) -0.19266(12) 0.0499(4) Uani d . 1 O
O4 0.4586(2) 1.19570(15) -0.13529(15) 0.0619(5) Uani d . 1 O
O5 0.3427(2) 1.18773(15) -0.04336(14) 0.0614(5) Uani d D 1 O
O6 0.44795(19) 0.45236(17) 0.68926(13) 0.0566(5) Uani d . 1 O
O7 0.35230(16) 0.47742(12) 0.55357(11) 0.0386(3) Uani d . 1 O
O8 0.18815(19) 0.38308(13) 0.69630(12) 0.0479(4) Uani d . 1 O
O9 0.0218(2) -0.15034(15) 0.65095(14) 0.0586(5) Uani d . 1 O
O10 0.1493(2) -0.13939(15) 0.56639(14) 0.0549(5) Uani d D 1 O
N1 -0.0589(2) 0.31182(14) -0.04606(12) 0.0381(4) Uani d . 1 N
N2 -0.2361(3) -0.30099(17) -0.21871(15) 0.0551(6) Uani d . 1 N
N3 0.55250(18) 0.68671(13) 0.55753(12) 0.0308(4) Uani d . 1 N
N4 0.6729(2) 1.29275(15) 0.65978(15) 0.0516(5) Uani d . 1 N
C1 0.1376(2) 0.55493(16) -0.12974(15) 0.0356(5) Uani d . 1 C
C2 0.2823(3) 0.60309(19) -0.12679(17) 0.0447(6) Uani d . 1 C
C3 0.3074(2) 0.77627(18) -0.16694(15) 0.0382(5) Uani d . 1 C
C4 0.2881(3) 0.8382(2) -0.09141(16) 0.0487(6) Uani d . 1 C
C5 0.3140(3) 0.9562(2) -0.07069(16) 0.0466(6) Uani d . 1 C
C6 0.3604(2) 1.01417(19) -0.12375(16) 0.0402(5) Uani d . 1 C
C7 0.3770(2) 0.9501(2) -0.20041(16) 0.0427(5) Uani d . 1 C
C8 0.3493(2) 0.8323(2) -0.22266(16) 0.0421(5) Uani d . 1 C
C9 0.3927(2) 1.1410(2) -0.10152(17) 0.0439(5) Uani d . 1 C
C10 -0.1903(2) 0.24096(17) -0.09489(15) 0.0395(5) Uani d . 1 C
C11 -0.2287(2) 0.12089(17) -0.12732(15) 0.0384(5) Uani d . 1 C
C12 -0.1280(2) 0.06942(17) -0.10990(14) 0.0348(5) Uani d . 1 C
C13 0.0085(3) 0.14288(19) -0.05944(17) 0.0443(5) Uani d . 1 C
C14 0.0378(3) 0.26148(19) -0.02879(17) 0.0462(6) Uani d . 1 C
C15 -0.1638(2) -0.05917(17) -0.14488(14) 0.0355(5) Uani d . 1 C
C16 -0.2932(3) -0.13382(19) -0.16107(16) 0.0441(5) Uani d . 1 C
C17 -0.3241(3) -0.2521(2) -0.19744(18) 0.0520(6) Uani d . 1 C
C18 -0.1115(3) -0.2292(2) -0.20054(18) 0.0514(6) Uani d . 1 C
C19 -0.0711(3) -0.10968(19) -0.16430(16) 0.0429(5) Uani d . 1 C
C20 0.3503(2) 0.45619(16) 0.62654(15) 0.0338(5) Uani d . 1 C
C21 0.2081(3) 0.4350(2) 0.62920(17) 0.0437(5) Uani d . 1 C
C22 0.1689(2) 0.26746(19) 0.67446(15) 0.0381(5) Uani d . 1 C
C23 0.1877(3) 0.20252(19) 0.60001(16) 0.0434(5) Uani d . 1 C
C24 0.1649(2) 0.08600(19) 0.58367(16) 0.0423(5) Uani d . 1 C
C25 0.1213(2) 0.03183(19) 0.64000(15) 0.0388(5) Uani d . 1 C
C26 0.1025(2) 0.0985(2) 0.71468(16) 0.0424(5) Uani d . 1 C
C27 0.1274(3) 0.2157(2) 0.73275(16) 0.0434(5) Uani d . 1 C
C28 0.0920(2) -0.0947(2) 0.62045(17) 0.0435(5) Uani d . 1 C
C29 0.6794(2) 0.76193(16) 0.58282(14) 0.0317(4) Uani d . 1 C
C30 0.7096(2) 0.88087(16) 0.60799(14) 0.0314(4) Uani d . 1 C
C31 0.6044(2) 0.92751(16) 0.60640(13) 0.0282(4) Uani d . 1 C
C32 0.4740(2) 0.84957(16) 0.58329(15) 0.0337(4) Uani d . 1 C
C33 0.4527(2) 0.73223(17) 0.56001(15) 0.0357(5) Uani d . 1 C
C34 0.6291(2) 1.05409(15) 0.62684(13) 0.0304(4) Uani d . 1 C
C35 0.7522(3) 1.13013(18) 0.63434(18) 0.0464(6) Uani d . 1 C
C36 0.7686(3) 1.24639(19) 0.6511(2) 0.0551(7) Uani d . 1 C
C37 0.5561(3) 1.22021(19) 0.65378(17) 0.0457(6) Uani d . 1 C
C38 0.5305(3) 1.10262(17) 0.63724(15) 0.0385(5) Uani d . 1 C
H1w1 -0.137(2) 0.496(2) -0.1634(14) 0.073 Uiso d D 1 H
H1w2 -0.2495(11) 0.467(2) -0.1390(17) 0.073 Uiso d D 1 H
H2w1 0.658(3) 0.4410(11) 0.6322(15) 0.050 Uiso d D 1 H
H2w2 0.679(3) 0.5571(12) 0.6685(12) 0.050 Uiso d D 1 H
H2A 0.3428 0.6574 -0.0642 0.054 Uiso calc R 1 H
H2B 0.3177 0.5397 -0.1385 0.054 Uiso calc R 1 H
H3w1 -0.1360 0.5412 -0.3803 0.084 Uiso d RD 1 H
H3w2 -0.0194 0.5196 -0.3330 0.084 Uiso d RD 1 H
H4w1 0.104(3) -0.4078(18) 0.4983(14) 0.083 Uiso d D 1 H
H4w2 0.058(3) -0.384(2) 0.5701(19) 0.083 Uiso d D 1 H
H4 0.2579 0.8006 -0.0546 0.058 Uiso calc R 1 H
H5w1 0.493(3) 0.364(2) 0.852(2) 0.096 Uiso d D 1 H
H5w2 0.513(3) 0.436(3) 0.8014(15) 0.096 Uiso d D 1 H
H5 0.2999 0.9973 -0.0202 0.056 Uiso calc R 1 H
H6w1 0.410(3) 1.449(2) 0.0396(10) 0.102 Uiso d D 1 H
H6w2 0.290(2) 1.423(3) -0.039(2) 0.102 Uiso d D 1 H
H7 0.4073 0.9875 -0.2372 0.051 Uiso calc R 1 H
H8 0.3587 0.7903 -0.2750 0.051 Uiso calc R 1 H
H9 0.133(4) -0.2110(11) 0.560(2) 0.082 Uiso d D 1 H
H10 -0.2597 0.2737 -0.1079 0.047 Uiso calc R 1 H
H11 -0.3220 0.0751 -0.1607 0.046 Uiso calc R 1 H
H12 0.356(4) 1.2597(12) -0.036(2) 0.092 Uiso d D 1 H
H13 0.0802 0.1125 -0.0462 0.053 Uiso calc R 1 H
H14 0.1301 0.3091 0.0059 0.055 Uiso calc R 1 H
H16 -0.3583 -0.1042 -0.1475 0.053 Uiso calc R 1 H
H17 -0.4111 -0.3006 -0.2078 0.062 Uiso calc R 1 H
H18 -0.0475 -0.2614 -0.2130 0.062 Uiso calc R 1 H
H19 0.0176 -0.0635 -0.1531 0.051 Uiso calc R 1 H
H21A 0.1924 0.5087 0.6430 0.052 Uiso calc R 1 H
H21B 0.1386 0.3851 0.5675 0.052 Uiso calc R 1 H
H23 0.2155 0.2374 0.5611 0.052 Uiso calc R 1 H
H24 0.1790 0.0428 0.5340 0.051 Uiso calc R 1 H
H26 0.0727 0.0634 0.7529 0.051 Uiso calc R 1 H
H27 0.1165 0.2598 0.7836 0.052 Uiso calc R 1 H
H29 0.7510 0.7328 0.5835 0.038 Uiso calc R 1 H
H30 0.8000 0.9297 0.6259 0.038 Uiso calc R 1 H
H32 0.4010 0.8764 0.5835 0.040 Uiso calc R 1 H
H33 0.3645 0.6819 0.5452 0.043 Uiso calc R 1 H
H35 0.8227 1.1029 0.6281 0.056 Uiso calc R 1 H
H36 0.8522 1.2956 0.6568 0.066 Uiso calc R 1 H
H37 0.4879 1.2502 0.6611 0.055 Uiso calc R 1 H
H38 0.4465 1.0560 0.6331 0.046 Uiso calc R 1 H
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1w Co1 O1w . 2_565 180.0 yes
O1w Co1 O1 . . 91.61(7) yes
O1w Co1 O1 . 2_565 88.39(7) yes
O1w Co1 N1 . . 91.27(8) yes
O1w Co1 N1 . 2_565 88.73(8) yes
O1 Co1 O1 . 2_565 180.0 yes
O1 Co1 N1 . 2_565 89.34(7) yes
O1 Co1 N1 . . 90.66(7) yes
N1 Co1 N1 2_565 . 180.0 yes
O2w Co2 O2w 2_666 . 180.0 yes
O7 Co2 O2w . . 96.64(6) yes
O7 Co2 O2w . 2_666 83.36(6) yes
O7 Co2 O7 2_666 . 180.0 yes
O7 Co2 N3 . . 89.48(7) yes
O7 Co2 N3 . 2_666 90.52(7) yes
N3 Co2 O2w . . 91.14(7) yes
N3 Co2 O2w . 2_666 88.86(7) yes
N3 Co2 N3 . 2_666 180.0 yes
Co1 O1w H1w1 . . 113.9(18) no
Co1 O1w H1w2 . . 134.5(17) no
Co2 O2w H2w1 . . 115.1(17) no
Co2 O2w H2w2 . . 108.5(17) no
O1w Co1 N1 2_565 . 88.73(8) no
O1w Co1 N1 2_565 2_565 91.27(8) no
O1w Co1 O1 2_565 . 88.39(7) no
O1w Co1 O1 2_565 2_565 91.61(7) no
O7 Co2 N3 2_666 2_666 89.48(7) no
O7 Co2 N3 2_666 . 90.52(7) no
O7 Co2 O2w 2_666 . 83.36(6) no
O7 Co2 O2w 2_666 2_666 96.64(6) no
O1 C1 C2 . . 112.4(2) no
O1 Co1 N1 2_565 . 89.34(7) no
O1 Co1 N1 2_565 2_565 90.66(7) no
O2 C1 C2 . . 121.18(19) no
O2 C1 O1 . . 126.5(2) no
O3 C2 C1 . . 114.5(2) no
O3 C2 H2A . . 108.6 no
O3 C2 H2B . . 108.6 no
O3 C3 C4 . . 125.05(19) no
O3 C3 C8 . . 115.14(19) no
O4 C9 C6 . . 122.3(2) no
O4 C9 O5 . . 123.6(2) no
O5 C9 C6 . . 114.1(2) no
O6 C20 C21 . . 121.59(19) no
O6 C20 O7 . . 126.6(2) no
O7 C20 C21 . . 111.8(2) no
O8 C21 C20 . . 114.9(2) no
O8 C21 H21A . . 108.6 no
O8 C21 H21B . . 108.6 no
O8 C22 C23 . . 124.18(18) no
O8 C22 C27 . . 115.5(2) no
O9 C28 C25 . . 123.0(2) no
O9 C28 O10 . . 123.9(2) no
O10 C28 C25 . . 113.14(19) no
N1 C10 C11 . . 123.3(2) no
N1 C10 H10 . . 118.3 no
N1 C14 C13 . . 123.8(2) no
N1 C14 H14 . . 118.1 no
N2 C17 C16 . . 123.7(2) no
N2 C17 H17 . . 118.1 no
N2 C18 C19 . . 123.9(2) no
N2 C18 H18 . . 118.0 no
N3 C29 C30 . . 123.37(19) no
N3 C29 H29 . . 118.3 no
N3 C33 C32 . . 123.6(2) no
N3 C33 H33 . . 118.2 no
N3 Co2 O2w 2_666 . 88.86(7) no
N3 Co2 O2w 2_666 2_666 91.14(7) no
N4 C36 C35 . . 124.5(2) no
N4 C36 H36 . . 117.8 no
N4 C37 C38 . . 123.6(2) no
N4 C37 H37 . . 118.2 no
C1 C2 H2A . . 108.6 no
C1 C2 H2B . . 108.6 no
C1 O1 Co1 . . 127.28(15) no
C3 C4 C5 . . 119.7(2) no
C3 C4 H4 . . 120.1 no
C3 C8 H8 . . 120.1 no
C3 O3 C2 . . 118.65(17) no
C4 C3 C8 . . 119.8(2) no
C4 C5 C6 . . 121.2(2) no
C4 C5 H5 . . 119.4 no
C5 C4 H4 . . 120.1 no
C5 C6 C7 . . 118.3(2) no
C5 C6 C9 . . 122.3(2) no
C6 C5 H5 . . 119.4 no
C6 C7 H7 . . 119.5 no
C7 C6 C9 . . 119.44(19) no
C7 C8 C3 . . 119.9(2) no
C7 C8 H8 . . 120.1 no
C8 C7 C6 . . 121.08(19) no
C8 C7 H7 . . 119.5 no
C9 O5 H12 . . 112(2) no
C10 C11 H11 . . 120.1 no
C10 N1 C14 . . 116.53(19) no
C10 N1 Co1 . . 122.80(15) no
C11 C10 H10 . . 118.3 no
C11 C12 C13 . . 116.9(2) no
C11 C12 C15 . . 121.8(2) no
C12 C11 C10 . . 119.8(2) no
C12 C11 H11 . . 120.1 no
C12 C13 H13 . . 120.2 no
C13 C12 C15 . . 121.3(2) no
C13 C14 H14 . . 118.1 no
C14 C13 C12 . . 119.6(2) no
C14 C13 H13 . . 120.2 no
C14 N1 Co1 . . 120.63(15) no
C15 C16 H16 . . 120.3 no
C15 C19 H19 . . 120.3 no
C16 C15 C12 . . 121.3(2) no
C16 C17 H17 . . 118.1 no
C17 C16 C15 . . 119.3(2) no
C17 C16 H16 . . 120.3 no
C18 C19 C15 . . 119.5(2) no
C18 C19 H19 . . 120.3 no
C18 N2 C17 . . 116.5(2) no
C19 C15 C12 . . 121.7(2) no
C19 C15 C16 . . 117.0(2) no
C19 C18 H18 . . 118.0 no
C20 C21 H21A . . 108.6 no
C20 C21 H21B . . 108.6 no
C20 O7 Co2 . . 132.88(15) no
C22 C23 H23 . . 120.2 no
C22 C27 H27 . . 120.3 no
C22 O8 C21 . . 116.93(17) no
C23 C22 C27 . . 120.3(2) no
C23 C24 C25 . . 121.1(2) no
C23 C24 H24 . . 119.4 no
C24 C23 C22 . . 119.7(2) no
C24 C23 H23 . . 120.2 no
C24 C25 C26 . . 118.5(2) no
C24 C25 C28 . . 121.2(2) no
C25 C24 H24 . . 119.4 no
C25 C26 H26 . . 119.6 no
C26 C25 C28 . . 120.34(19) no
C26 C27 C22 . . 119.5(2) no
C26 C27 H27 . . 120.3 no
C27 C26 C25 . . 120.90(19) no
C27 C26 H26 . . 119.6 no
C28 O10 H9 . . 109(2) no
C29 C30 C31 . . 119.90(19) no
C29 C30 H30 . . 120.0 no
C29 N3 C33 . . 116.58(17) no
C29 N3 Co2 . . 122.90(13) no
C30 C29 H29 . . 118.3 no
C30 C31 C34 . . 122.17(18) no
C31 C30 H30 . . 120.0 no
C31 C32 H32 . . 120.0 no
C32 C31 C30 . . 116.52(17) no
C32 C31 C34 . . 121.30(18) no
C32 C33 H33 . . 118.2 no
C33 C32 C31 . . 119.96(19) no
C33 C32 H32 . . 120.0 no
C33 N3 Co2 . . 120.17(14) no
C34 C35 H35 . . 120.3 no
C34 C38 C37 . . 120.4(2) no
C34 C38 H38 . . 119.8 no
C35 C34 C31 . . 121.67(19) no
C35 C36 H36 . . 117.8 no
C36 C35 C34 . . 119.4(2) no
C36 C35 H35 . . 120.3 no
C36 N4 C37 . . 115.99(19) no
C37 C38 H38 . . 119.8 no
C38 C34 C31 . . 122.22(19) no
C38 C34 C35 . . 116.09(18) no
C38 C37 H37 . . 118.2 no
H1w1 O1w H1w2 . . 110.0(16) no
H2w1 O2w H2w2 . . 107.9(14) no
H2A C2 H2B . . 107.6 no
H3w1 O3w H3w2 . . 107.7 no
H4w1 O4w H4w2 . . 106(3) no
H5w1 O5w H5w2 . . 107.3(16) no
H6w1 O6w H6w2 . . 111.3(17) no
H21A C21 H21B . . 107.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O1w . 2.0869(18) yes
Co1 O1 . 2.0934(17) yes
Co1 N1 . 2.1739(18) yes
Co2 O7 . 2.0383(15) yes
Co2 N3 . 2.1698(17) yes
Co2 O2w . 2.1718(17) yes
Co1 O1w 2_565 2.0869(18) no
Co1 O1 2_565 2.0934(17) no
Co1 N1 2_565 2.1739(18) no
Co2 O7 2_666 2.0383(15) no
Co2 N3 2_666 2.1698(17) no
Co2 O2w 2_666 2.1718(17) no
O1w H1w1 . 0.84(2) no
O1w H1w2 . 0.851(10) no
O2w H2w1 . 0.845(9) no
O2w H2w2 . 0.851(19) no
O3w H3w1 . 0.8500 no
O3w H3w2 . 0.8500 no
O4w H4w1 . 0.868(10) no
O4w H4w2 . 0.88(3) no
O5w H5w1 . 0.86(3) no
O5w H5w2 . 0.86(3) no
O6w H6w1 . 0.846(10) no
O6w H6w2 . 0.84(3) no
O1 C1 . 1.273(2) no
O2 C1 . 1.233(3) no
O3 C3 . 1.363(3) no
O3 C2 . 1.430(3) no
O4 C9 . 1.214(3) no
O5 C9 . 1.312(3) no
O5 H12 . 0.857(10) no
O6 C20 . 1.222(3) no
O7 C20 . 1.268(2) no
O8 C22 . 1.363(3) no
O8 C21 . 1.435(3) no
O9 C28 . 1.208(3) no
O10 C28 . 1.316(3) no
O10 H9 . 0.853(10) no
N1 C10 . 1.333(3) no
N1 C14 . 1.335(3) no
N2 C18 . 1.328(3) no
N2 C17 . 1.337(3) no
N3 C29 . 1.336(3) no
N3 C33 . 1.343(3) no
N4 C36 . 1.330(3) no
N4 C37 . 1.332(3) no
C1 C2 . 1.518(3) no
C2 H2A . 0.9700 no
C2 H2B . 0.9700 no
C3 C4 . 1.381(3) no
C3 C8 . 1.385(3) no
C4 C5 . 1.382(3) no
C4 H4 . 0.9300 no
C5 C6 . 1.383(3) no
C5 H5 . 0.9300 no
C6 C7 . 1.391(3) no
C6 C9 . 1.480(3) no
C7 C8 . 1.375(3) no
C7 H7 . 0.9300 no
C8 H8 . 0.9300 no
C10 C11 . 1.386(3) no
C10 H10 . 0.9300 no
C11 C12 . 1.382(3) no
C11 H11 . 0.9300 no
C12 C13 . 1.384(3) no
C12 C15 . 1.491(3) no
C13 C14 . 1.379(3) no
C13 H13 . 0.9300 no
C14 H14 . 0.9300 no
C15 C19 . 1.383(3) no
C15 C16 . 1.392(3) no
C16 C17 . 1.378(3) no
C16 H16 . 0.9300 no
C17 H17 . 0.9300 no
C18 C19 . 1.381(3) no
C18 H18 . 0.9300 no
C19 H19 . 0.9300 no
C20 C21 . 1.512(3) no
C21 H21A . 0.9700 no
C21 H21B . 0.9700 no
C22 C23 . 1.380(3) no
C22 C27 . 1.389(3) no
C23 C24 . 1.375(3) no
C23 H23 . 0.9300 no
C24 C25 . 1.388(3) no
C24 H24 . 0.9300 no
C25 C26 . 1.393(3) no
C25 C28 . 1.484(3) no
C26 C27 . 1.377(3) no
C26 H26 . 0.9300 no
C27 H27 . 0.9300 no
C29 C30 . 1.383(3) no
C29 H29 . 0.9300 no
C30 C31 . 1.395(3) no
C30 H30 . 0.9300 no
C31 C32 . 1.386(3) no
C31 C34 . 1.490(2) no
C32 C33 . 1.379(3) no
C32 H32 . 0.9300 no
C33 H33 . 0.9300 no
C34 C38 . 1.382(3) no
C34 C35 . 1.394(3) no
C35 C36 . 1.382(3) no
C35 H35 . 0.9300 no
C36 H36 . 0.9300 no
C37 C38 . 1.384(3) no
C37 H37 . 0.9300 no
C38 H38 . 0.9300 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1w H1w1 O2 . 0.84(2) 2.055(16) 2.765(3) 141(2) yes
O1w H1w2 O5w 1_454 0.851(10) 2.005(10) 2.835(3) 165(2) yes
O2w H2w1 N4 1_545 0.845(9) 2.054(11) 2.884(2) 167(2) yes
O2w H2w2 N2 1_666 0.851(19) 1.980(12) 2.801(3) 161(2) yes
O3w H3w1 O2w 1_454 0.85 2.05 2.867(2) 160 yes
O3w H3w2 O2 . 0.85 2.09 2.843(2) 147 yes
O4w H4w1 O3w 2 0.868(10) 1.961(11) 2.828(3) 176(3) yes
O4w H4w2 O3w 1_546 0.88(3) 1.94(3) 2.808(3) 173(3) yes
O5w H5w1 O4 1_546 0.86(3) 2.14(2) 2.869(3) 143(3) yes
O5w H5w2 O6 . 0.86(3) 1.79(3) 2.638(3) 168(4) yes
O6w H6w1 O5w 2_676 0.846(10) 1.97(2) 2.734(3) 150(3) yes
O6w H6w2 O1 1_565 0.84(3) 2.17(3) 2.995(3) 165(3) yes
O5 H12 O6w . 0.857(10) 1.765(12) 2.614(3) 170(4) yes
O10 H9 O4w . 0.853(10) 1.711(11) 2.561(2) 174(3) yes
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_site_symmetry_1
_geom_torsion
_geom_torsion_publ_flag
O1w Co1 O1 C1 . 31.00(18) no
O1w Co1 O1 C1 2_565 -149.00(18) no
N1 Co1 O1 C1 2_565 -57.70(18) no
N1 Co1 O1 C1 . 122.30(18) no
N3 Co2 O7 C20 . -99.70(19) no
N3 Co2 O7 C20 2_666 80.30(19) no
O2w Co2 O7 C20 2_666 171.38(18) no
O2w Co2 O7 C20 . -8.62(18) no
O1w Co1 N1 C10 . -32.98(17) no
O1w Co1 N1 C10 2_565 147.02(17) no
O1 Co1 N1 C10 . -124.60(17) no
O1 Co1 N1 C10 2_565 55.40(17) no
O1w Co1 N1 C14 . 144.77(18) no
O1w Co1 N1 C14 2_565 -35.23(18) no
O1 Co1 N1 C14 . 53.15(18) no
O1 Co1 N1 C14 2_565 -126.85(18) no
O7 Co2 N3 C29 2_666 -28.45(16) no
O7 Co2 N3 C29 . 151.55(16) no
O2w Co2 N3 C29 2_666 -125.08(16) no
O2w Co2 N3 C29 . 54.92(16) no
O7 Co2 N3 C33 2_666 144.50(16) no
O7 Co2 N3 C33 . -35.50(16) no
O2w Co2 N3 C33 2_666 47.87(15) no
O2w Co2 N3 C33 . -132.13(15) no
Co1 O1 C1 O2 . -30.3(3) no
Co1 O1 C1 C2 . 150.31(15) no
C3 O3 C2 C1 . 88.3(3) no
O2 C1 C2 O3 . 4.1(3) no
O1 C1 C2 O3 . -176.50(18) no
C2 O3 C3 C4 . -16.1(4) no
C2 O3 C3 C8 . 163.6(2) no
O3 C3 C4 C5 . 178.2(2) no
C8 C3 C4 C5 . -1.5(4) no
C3 C4 C5 C6 . -0.7(4) no
C4 C5 C6 C7 . 1.7(4) no
C4 C5 C6 C9 . -178.2(2) no
C5 C6 C7 C8 . -0.6(4) no
C9 C6 C7 C8 . 179.4(2) no
C6 C7 C8 C3 . -1.6(4) no
O3 C3 C8 C7 . -177.1(2) no
C4 C3 C8 C7 . 2.6(4) no
C5 C6 C9 O4 . 165.0(2) no
C7 C6 C9 O4 . -14.9(4) no
C5 C6 C9 O5 . -15.6(3) no
C7 C6 C9 O5 . 164.4(2) no
C14 N1 C10 C11 . 0.0(3) no
Co1 N1 C10 C11 . 177.80(16) no
N1 C10 C11 C12 . -0.6(3) no
C10 C11 C12 C13 . 0.3(3) no
C10 C11 C12 C15 . -178.78(18) no
C11 C12 C13 C14 . 0.4(3) no
C15 C12 C13 C14 . 179.5(2) no
C10 N1 C14 C13 . 0.8(3) no
Co1 N1 C14 C13 . -177.04(17) no
C12 C13 C14 N1 . -1.0(4) no
C11 C12 C15 C19 . 151.8(2) no
C13 C12 C15 C19 . -27.3(3) no
C11 C12 C15 C16 . -27.0(3) no
C13 C12 C15 C16 . 153.9(2) no
C19 C15 C16 C17 . -1.8(3) no
C12 C15 C16 C17 . 177.1(2) no
C18 N2 C17 C16 . 1.9(4) no
C15 C16 C17 N2 . 0.0(4) no
C17 N2 C18 C19 . -1.9(4) no
N2 C18 C19 C15 . 0.1(4) no
C16 C15 C19 C18 . 1.7(3) no
C12 C15 C19 C18 . -177.1(2) no
Co2 O7 C20 O6 . 6.0(3) no
Co2 O7 C20 C21 . -174.08(14) no
C22 O8 C21 C20 . -75.4(3) no
O6 C20 C21 O8 . -14.7(3) no
O7 C20 C21 O8 . 165.39(17) no
C21 O8 C22 C23 . 9.9(3) no
C21 O8 C22 C27 . -169.9(2) no
O8 C22 C23 C24 . -179.7(2) no
C27 C22 C23 C24 . 0.1(4) no
C22 C23 C24 C25 . 1.0(4) no
C23 C24 C25 C26 . -0.8(4) no
C23 C24 C25 C28 . 177.9(2) no
C24 C25 C26 C27 . -0.4(4) no
C28 C25 C26 C27 . -179.1(2) no
C25 C26 C27 C22 . 1.4(4) no
O8 C22 C27 C26 . 178.6(2) no
C23 C22 C27 C26 . -1.2(4) no
C24 C25 C28 O9 . -160.5(2) no
C26 C25 C28 O9 . 18.1(4) no
C24 C25 C28 O10 . 19.1(3) no
C26 C25 C28 O10 . -162.3(2) no
C33 N3 C29 C30 . -1.9(3) no
Co2 N3 C29 C30 . 171.29(14) no
N3 C29 C30 C31 . -0.9(3) no
C29 C30 C31 C32 . 3.1(3) no
C29 C30 C31 C34 . -175.99(17) no
C30 C31 C32 C33 . -2.4(3) no
C34 C31 C32 C33 . 176.65(18) no
C29 N3 C33 C32 . 2.6(3) no
Co2 N3 C33 C32 . -170.77(16) no
C31 C32 C33 N3 . -0.4(3) no
C32 C31 C34 C38 . 9.5(3) no
C30 C31 C34 C38 . -171.4(2) no
C32 C31 C34 C35 . -168.9(2) no
C30 C31 C34 C35 . 10.1(3) no
C38 C34 C35 C36 . -0.1(3) no
C31 C34 C35 C36 . 178.4(2) no
C37 N4 C36 C35 . 1.7(4) no
C34 C35 C36 N4 . -0.9(4) no
C36 N4 C37 C38 . -1.6(4) no
C35 C34 C38 C37 . 0.2(3) no
C31 C34 C38 C37 . -178.3(2) no
N4 C37 C38 C34 . 0.7(4) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168308910
