#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/45/2204534.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_2204534
loop_
_publ_author_name
'Li, Feng'
'Wang, Yanqi'
'Bi, Wenhua'
'Li, Xing'
'Cao, Rong'
_publ_section_title
;A new supramolecular framework through hydrogen bonds in
 catena-poly[[[tetraaquacobalt(II)]-μ-4,4-bipyridine-κ²N:N']
 2-carboxylatocinnamate dihydrate]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1681
_journal_page_last               m1683
_journal_paper_doi               10.1107/S1600536804026054
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Co (C10 H8 N2) (H2 O)4] (C10 H6 O4), 2H2 O'
_chemical_formula_moiety         'C10 H16 Co N2 O4 2+, C10 H6 O4 2-, 2H~2~O'
_chemical_formula_sum            'C20 H26 Co N2 O10'
_chemical_formula_weight         513.36
_chemical_name_systematic
;
catena-poly[[[tetraaquacobalt(II)]-μ-4,4-bipyridine-κ²N:N']
2-carboxylatocinnamate dihydrate]
;
_space_group_IT_number           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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.88(3)
_cell_angle_beta                 98.04(3)
_cell_angle_gamma                97.18(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3854(15)
_cell_length_b                   11.432(2)
_cell_length_c                   13.625(3)
_cell_measurement_reflns_used    3522
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.13
_cell_volume                     1127.4(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL and PLATON (Spek, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1994)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Mercury70 (2 × 2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_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  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8640
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.289
_refine_ls_abs_structure_details 'Flack (1983), 1443 Friedel pairs'
_refine_ls_abs_structure_Flack   0.008(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         6621
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.1P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0452
_refine_ls_wR_factor_ref         0.0455
_reflns_number_gt                6236
_reflns_number_total             6621
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh6283.cif
_cod_data_source_block           I
_cod_database_code               2204534
_cod_database_fobs_code          2204534
loop_
_symmetry_equiv_pos_as_xyz
'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 0.11535(3) 1.97581(2) 0.39631(2) 0.00951(7) Uani d . 1 Co
Co2 0.09944(3) 2.24624(2) 0.89686(2) 0.00935(7) Uani d . 1 Co
O1A 0.3979(2) 1.99361(17) 0.42345(15) 0.0188(4) Uani d D 1 O
H1A1 0.459(3) 1.9413(17) 0.445(2) 0.028 Uiso d D 1 H
H1A2 0.467(3) 2.0608(15) 0.438(2) 0.028 Uiso d D 1 H
O2A 0.1090(2) 1.96065(17) 0.24105(13) 0.0139(4) Uani d D 1 O
H2A2 0.209(2) 1.973(2) 0.2177(18) 0.021 Uiso d D 1 H
H2A1 0.030(3) 1.999(2) 0.2136(17) 0.021 Uiso d D 1 H
O3A 0.1066(3) 1.98048(17) 0.55075(13) 0.0162(4) Uani d D 1 O
H3A2 0.182(3) 2.013(2) 0.5971(16) 0.024 Uiso d D 1 H
H3A1 0.004(2) 1.961(2) 0.5674(19) 0.024 Uiso d D 1 H
O4A -0.1666(2) 1.96495(17) 0.37080(14) 0.0154(4) Uani d D 1 O
H4A2 -0.219(3) 2.0241(16) 0.3568(18) 0.023 Uiso d D 1 H
H4A1 -0.234(3) 1.9186(18) 0.4003(17) 0.023 Uiso d D 1 H
O1B 0.0986(2) 2.26484(17) 1.04917(13) 0.0140(4) Uani d D 1 O
H1B1 0.046(3) 2.3251(15) 1.0573(18) 0.021 Uiso d D 1 H
H1B2 0.026(3) 2.2099(16) 1.0708(18) 0.021 Uiso d D 1 H
O2B 0.0897(2) 2.23879(16) 0.73797(13) 0.0136(4) Uani d D 1 O
H2B2 -0.010(2) 2.211(2) 0.7058(18) 0.020 Uiso d D 1 H
H2B1 0.175(2) 2.209(2) 0.7116(17) 0.020 Uiso d D 1 H
O3B -0.1833(2) 2.24510(16) 0.86961(13) 0.0144(4) Uani d D 1 O
H3B2 -0.260(3) 2.1832(16) 0.8665(19) 0.022 Uiso d D 1 H
H3B1 -0.217(3) 2.2946(17) 0.9091(17) 0.022 Uiso d D 1 H
O4B 0.3796(2) 2.25124(17) 0.91289(15) 0.0179(4) Uani d D 1 O
H4B2 0.432(3) 2.1903(16) 0.9105(19) 0.027 Uiso d D 1 H
H4B1 0.462(3) 2.3048(17) 0.9426(19) 0.027 Uiso d D 1 H
O1C -0.3130(2) 2.40289(15) 0.98348(12) 0.0213(4) Uani d . 1 O
O2C -0.0581(2) 2.44512(14) 1.09613(11) 0.0194(4) Uani d . 1 O
O3C -0.3963(2) 2.20937(14) 1.44306(11) 0.0160(4) Uani d . 1 O
O4C -0.3052(2) 2.16013(14) 1.29901(11) 0.0151(3) Uani d . 1 O
O1D 0.6124(2) 1.81865(14) 0.47060(11) 0.0150(3) Uani d . 1 O
O2D 0.7775(2) 1.90433(14) 0.61213(11) 0.0167(4) Uani d . 1 O
O3D 0.5341(2) 2.05666(14) 0.86043(11) 0.0155(3) Uani d . 1 O
O4D 0.6028(2) 1.97562(15) 1.00469(11) 0.0193(4) Uani d . 1 O
O1W 0.4297(2) 2.01084(19) 0.17400(13) 0.0306(5) Uani d D 1 O
H1W1 0.508(3) 2.063(2) 0.2062(18) 0.046 Uiso d D 1 H
H1W2 0.466(4) 2.002(3) 0.1179(15) 0.046 Uiso d D 1 H
O2W 0.3736(2) 2.11403(17) 0.68274(12) 0.0190(4) Uani d D 1 O
H2W2 0.465(3) 2.138(2) 0.6559(17) 0.029 Uiso d D 1 H
H2W1 0.420(3) 2.085(2) 0.7363(14) 0.029 Uiso d D 1 H
O3W -0.1237(2) 2.10145(15) 1.13868(12) 0.0174(4) Uani d D 1 O
H3W2 -0.209(3) 2.061(2) 1.0978(16) 0.026 Uiso d D 1 H
H3W1 -0.176(3) 2.131(2) 1.1820(16) 0.026 Uiso d D 1 H
O4W -0.2517(2) 2.14410(16) 0.62451(12) 0.0187(4) Uani d D 1 O
H4W2 -0.264(4) 2.0695(14) 0.6134(19) 0.028 Uiso d D 1 H
H4W1 -0.274(4) 2.173(2) 0.5717(14) 0.028 Uiso d D 1 H
N1A 0.1339(3) 2.16772(19) 0.39597(15) 0.0107(5) Uani d . 1 N
N2A 0.1049(3) 1.78624(18) 0.40060(16) 0.0111(5) Uani d . 1 N
N1B 0.0777(3) 2.05534(19) 0.89784(15) 0.0110(5) Uani d . 1 N
N2B 0.1200(3) 2.43592(18) 0.89280(16) 0.0117(5) Uani d . 1 N
C11A 0.0857(3) 2.2274(2) 0.47338(17) 0.0157(5) Uani d . 1 C
H11A 0.0525 2.1848 0.5277 0.019 Uiso calc R 1 H
C12A 0.0820(3) 2.3488(2) 0.47793(17) 0.0155(5) Uani d . 1 C
H12A 0.0500 2.3875 0.5352 0.019 Uiso calc R 1 H
C13A 0.1247(3) 2.4128(2) 0.39962(19) 0.0123(6) Uani d . 1 C
C14A 0.1745(3) 2.3513(2) 0.31810(17) 0.0136(5) Uani d . 1 C
H14A 0.2044 2.3917 0.2620 0.016 Uiso calc R 1 H
C15A 0.1792(3) 2.2308(2) 0.32067(17) 0.0130(5) Uani d . 1 C
H15A 0.2167 2.1904 0.2658 0.016 Uiso calc R 1 H
C21A 0.0608(3) 1.7161(2) 0.31642(17) 0.0136(5) Uani d . 1 C
H21A 0.0229 1.7509 0.2564 0.016 Uiso calc R 1 H
C22A 0.0676(3) 1.5960(2) 0.31283(17) 0.0137(5) Uani d . 1 C
H22A 0.0392 1.5505 0.2510 0.016 Uiso calc R 1 H
C23A 0.1163(3) 1.5417(2) 0.39990(19) 0.0109(6) Uani d . 1 C
C24A 0.1601(3) 1.6143(2) 0.48773(17) 0.0153(5) Uani d . 1 C
H24A 0.1933 1.5816 0.5494 0.018 Uiso calc R 1 H
C25A 0.1546(3) 1.7336(2) 0.48393(18) 0.0153(5) Uani d . 1 C
H25A 0.1882 1.7819 0.5442 0.018 Uiso calc R 1 H
C11B 0.1404(3) 2.0035(2) 0.97955(17) 0.0152(5) Uani d . 1 C
H11B 0.1838 2.0525 1.0386 0.018 Uiso calc R 1 H
C12B 0.1461(3) 1.8841(2) 0.98350(17) 0.0158(5) Uani d . 1 C
H12B 0.1885 1.8526 1.0444 0.019 Uiso calc R 1 H
C13B 0.0894(3) 1.8092(2) 0.89750(18) 0.0108(5) Uani d . 1 C
C14B 0.0235(3) 1.8627(2) 0.81224(17) 0.0155(5) Uani d . 1 C
H14B -0.0170 1.8163 0.7515 0.019 Uiso calc R 1 H
C15B 0.0172(3) 1.9827(2) 0.81602(16) 0.0151(5) Uani d . 1 C
H15B -0.0327 2.0161 0.7574 0.018 Uiso calc R 1 H
C21B 0.0062(3) 2.4830(2) 0.82435(18) 0.0156(5) Uani d . 1 C
H21B -0.0692 2.4310 0.7741 0.019 Uiso calc R 1 H
C22B -0.0079(3) 2.6016(2) 0.82265(18) 0.0169(5) Uani d . 1 C
H22B -0.0904 2.6298 0.7722 0.020 Uiso calc R 1 H
C23B 0.1011(3) 2.6810(2) 0.89631(18) 0.0102(6) Uani d . 1 C
C24B 0.2195(3) 2.6326(2) 0.96650(17) 0.0131(5) Uani d . 1 C
H24B 0.2966 2.6823 1.0177 0.016 Uiso calc R 1 H
C25B 0.2253(3) 2.5124(2) 0.96214(17) 0.0152(5) Uani d . 1 C
H25B 0.3084 2.4820 1.0109 0.018 Uiso calc R 1 H
C1C -0.2195(3) 2.4565(2) 1.06107(16) 0.0131(5) Uani d . 1 C
C2C -0.3098(3) 2.5430(2) 1.11956(16) 0.0117(5) Uani d . 1 C
C3C -0.3096(3) 2.6581(2) 1.09072(17) 0.0164(5) Uani d . 1 C
H3C -0.2620 2.6798 1.0320 0.020 Uiso calc R 1 H
C4C -0.3790(3) 2.7414(2) 1.14790(17) 0.0185(5) Uani d . 1 C
H4C -0.3762 2.8204 1.1290 0.022 Uiso calc R 1 H
C5C -0.4519(3) 2.7094(2) 1.23195(18) 0.0176(5) Uani d . 1 C
H5C -0.5030 2.7658 1.2696 0.021 Uiso calc R 1 H
C6C -0.4508(3) 2.5954(2) 1.26174(17) 0.0161(5) Uani d . 1 C
H6C -0.5006 2.5743 1.3200 0.019 Uiso calc R 1 H
C7C -0.3765(3) 2.5106(2) 1.20658(16) 0.0122(5) Uani d . 1 C
C8C -0.3607(3) 2.3912(2) 1.23984(17) 0.0141(5) Uani d . 1 C
H8C -0.3464 2.3322 1.1909 0.017 Uiso calc R 1 H
C9C -0.3646(3) 2.3578(2) 1.33186(17) 0.0151(5) Uani d . 1 C
H9C -0.3754 2.4158 1.3824 0.018 Uiso calc R 1 H
C10C -0.3529(3) 2.2345(2) 1.35952(18) 0.0129(5) Uani d . 1 C
C1D 0.6721(3) 1.8197(2) 0.56137(16) 0.0123(5) Uani d . 1 C
C2D 0.6138(3) 1.71074(19) 0.61433(16) 0.0118(5) Uani d . 1 C
C3D 0.6242(3) 1.6010(2) 0.56746(18) 0.0180(5) Uani d . 1 C
H3D 0.6649 1.5976 0.5044 0.022 Uiso calc R 1 H
C4D 0.5764(4) 1.4971(2) 0.61094(19) 0.0197(5) Uani d . 1 C
H4D 0.5887 1.4232 0.5791 0.024 Uiso calc R 1 H
C5D 0.5103(4) 1.5014(2) 0.70143(18) 0.0221(6) Uani d . 1 C
H5D 0.4731 1.4304 0.7308 0.027 Uiso calc R 1 H
C6D 0.4990(3) 1.6104(2) 0.74881(18) 0.0183(5) Uani d . 1 C
H6D 0.4535 1.6128 0.8106 0.022 Uiso calc R 1 H
C7D 0.5530(3) 1.7168(2) 0.70757(16) 0.0134(5) Uani d . 1 C
C8D 0.5439(3) 1.8319(2) 0.76104(16) 0.0126(5) Uani d . 1 C
H8D 0.5263 1.8973 0.7221 0.015 Uiso calc R 1 H
C9D 0.5583(3) 1.8504(2) 0.85903(16) 0.0144(5) Uani d . 1 C
H9D 0.5656 1.7842 0.8981 0.017 Uiso calc R 1 H
C10D 0.5639(3) 1.9691(2) 0.91175(18) 0.0132(5) Uani d . 1 C
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_3
_geom_angle
_geom_angle_publ_flag
O4A Co1 O1A . 177.74(8) ?
O4A Co1 O2A . 87.69(8) ?
O1A Co1 O2A . 92.97(8) ?
O4A Co1 O3A . 89.56(8) ?
O1A Co1 O3A . 89.89(8) ?
O2A Co1 O3A . 175.87(8) ?
O4A Co1 N2A . 92.34(8) ?
O1A Co1 N2A . 89.82(8) ?
O2A Co1 N2A . 90.14(8) ?
O3A Co1 N2A . 86.90(8) ?
O4A Co1 N1A . 89.22(8) ?
O1A Co1 N1A . 88.61(8) ?
O2A Co1 N1A . 91.09(8) ?
O3A Co1 N1A . 91.95(8) ?
N2A Co1 N1A . 178.05(9) yes
O4B Co2 O3B . 175.58(9) ?
O4B Co2 O1B . 92.84(8) ?
O3B Co2 O1B . 91.26(8) ?
O4B Co2 O2B . 89.58(8) ?
O3B Co2 O2B . 86.22(8) ?
O1B Co2 O2B . 175.62(8) ?
O4B Co2 N2B . 91.93(8) ?
O3B Co2 N2B . 86.48(8) ?
O1B Co2 N2B . 89.07(8) ?
O2B Co2 N2B . 87.21(8) ?
O4B Co2 N1B . 88.24(8) ?
O3B Co2 N1B . 93.28(8) ?
O1B Co2 N1B . 92.01(8) ?
O2B Co2 N1B . 91.70(8) ?
N2B Co2 N1B . 178.90(9) yes
Co1 O1A H1A1 . 124.9(18) ?
Co1 O1A H1A2 . 123.5(17) ?
H1A1 O1A H1A2 . 107(2) ?
Co1 O2A H2A2 . 119.0(17) ?
Co1 O2A H2A1 . 110.0(17) ?
H2A2 O2A H2A1 . 111(2) ?
Co1 O3A H3A2 . 130.1(18) ?
Co1 O3A H3A1 . 115.9(18) ?
H3A2 O3A H3A1 . 112(2) ?
Co1 O4A H4A2 . 121.5(18) ?
Co1 O4A H4A1 . 121.6(17) ?
H4A2 O4A H4A1 . 110(2) ?
Co2 O1B H1B1 . 104.2(17) ?
Co2 O1B H1B2 . 113.4(17) ?
H1B1 O1B H1B2 . 102.4(19) ?
Co2 O2B H2B2 . 115.3(18) ?
Co2 O2B H2B1 . 119.3(17) ?
H2B2 O2B H2B1 . 107.9(19) ?
Co2 O3B H3B2 . 123.5(18) ?
Co2 O3B H3B1 . 110.5(17) ?
H3B2 O3B H3B1 . 107(2) ?
Co2 O4B H4B2 . 123.0(18) ?
Co2 O4B H4B1 . 128.2(16) ?
H4B2 O4B H4B1 . 105(2) ?
H1W1 O1W H1W2 . 105(2) ?
H2W2 O2W H2W1 . 104(2) ?
H3W2 O3W H3W1 . 106(2) ?
H4W2 O4W H4W1 . 108(2) ?
C15A N1A C11A . 116.8(2) ?
C15A N1A Co1 . 124.65(16) ?
C11A N1A Co1 . 118.45(17) ?
C25A N2A C21A . 116.6(2) ?
C25A N2A Co1 . 122.82(16) ?
C21A N2A Co1 . 120.35(18) ?
C11B N1B C15B . 115.9(2) ?
C11B N1B Co2 . 120.97(17) ?
C15B N1B Co2 . 122.91(18) ?
C25B N2B C21B . 116.1(2) ?
C25B N2B Co2 . 123.98(19) ?
C21B N2B Co2 . 119.39(17) ?
N1A C11A C12A . 123.1(2) ?
N1A C11A H11A . 118.4 ?
C12A C11A H11A . 118.4 ?
C13A C12A C11A . 120.0(2) ?
C13A C12A H12A . 120.0 ?
C11A C12A H12A . 120.0 ?
C12A C13A C14A . 117.5(2) ?
C12A C13A C23A 1_565 121.7(2) ?
C14A C13A C23A 1_565 120.8(2) ?
C15A C14A C13A . 118.8(2) ?
C15A C14A H14A . 120.6 ?
C13A C14A H14A . 120.6 ?
N1A C15A C14A . 123.8(2) ?
N1A C15A H15A . 118.1 ?
C14A C15A H15A . 118.1 ?
N2A C21A C22A . 123.2(2) ?
N2A C21A H21A . 118.4 ?
C22A C21A H21A . 118.4 ?
C21A C22A C23A . 119.8(2) ?
C21A C22A H22A . 120.1 ?
C23A C22A H22A . 120.1 ?
C22A C23A C24A . 117.0(2) ?
C22A C23A C13A 1_545 121.7(2) ?
C24A C23A C13A 1_545 121.3(2) ?
C25A C24A C23A . 119.2(2) ?
C25A C24A H24A . 120.4 ?
C23A C24A H24A . 120.4 ?
N2A C25A C24A . 124.1(2) ?
N2A C25A H25A . 118.0 ?
C24A C25A H25A . 118.0 ?
N1B C11B C12B . 124.3(2) ?
N1B C11B H11B . 117.8 ?
C12B C11B H11B . 117.8 ?
C11B C12B C13B . 119.7(2) ?
C11B C12B H12B . 120.1 ?
C13B C12B H12B . 120.1 ?
C14B C13B C12B . 116.1(2) ?
C14B C13B C23B 1_545 121.8(2) ?
C12B C13B C23B 1_545 122.0(2) ?
C15B C14B C13B . 120.1(2) ?
C15B C14B H14B . 120.0 ?
C13B C14B H14B . 120.0 ?
N1B C15B C14B . 123.8(2) ?
N1B C15B H15B . 118.1 ?
C14B C15B H15B . 118.1 ?
N2B C21B C22B . 124.1(2) ?
N2B C21B H21B . 118.0 ?
C22B C21B H21B . 118.0 ?
C21B C22B C23B . 119.4(2) ?
C21B C22B H22B . 120.3 ?
C23B C22B H22B . 120.3 ?
C24B C23B C22B . 116.5(2) ?
C24B C23B C13B 1_565 122.4(2) ?
C22B C23B C13B 1_565 121.1(2) ?
C25B C24B C23B . 120.1(2) ?
C25B C24B H24B . 119.9 ?
C23B C24B H24B . 119.9 ?
N2B C25B C24B . 123.7(2) ?
N2B C25B H25B . 118.1 ?
C24B C25B H25B . 118.2 ?
O2C C1C O1C . 126.6(2) ?
O2C C1C C2C . 115.36(19) ?
O1C C1C C2C . 118.0(2) ?
C3C C2C C7C . 120.5(2) ?
C3C C2C C1C . 119.2(2) ?
C7C C2C C1C . 120.0(2) ?
C4C C3C C2C . 120.0(2) ?
C4C C3C H3C . 120.0 ?
C2C C3C H3C . 120.0 ?
C5C C4C C3C . 120.1(2) ?
C5C C4C H4C . 120.0 ?
C3C C4C H4C . 120.0 ?
C4C C5C C6C . 120.2(2) ?
C4C C5C H5C . 119.9 ?
C6C C5C H5C . 119.9 ?
C5C C6C C7C . 120.7(2) ?
C5C C6C H6C . 119.7 ?
C7C C6C H6C . 119.7 ?
C2C C7C C6C . 118.4(2) ?
C2C C7C C8C . 119.42(19) ?
C6C C7C C8C . 122.1(2) ?
C9C C8C C7C . 126.3(2) ?
C9C C8C H8C . 116.8 ?
C7C C8C H8C . 116.8 ?
C8C C9C C10C . 123.4(2) ?
C8C C9C H9C . 118.3 ?
C10C C9C H9C . 118.3 ?
O3C C10C O4C . 123.5(2) ?
O3C C10C C9C . 116.7(2) ?
O4C C10C C9C . 119.8(2) ?
O1D C1D O2D . 125.2(2) ?
O1D C1D C2D . 117.1(2) ?
O2D C1D C2D . 117.73(19) ?
C3D C2D C7D . 119.8(2) ?
C3D C2D C1D . 117.4(2) ?
C7D C2D C1D . 122.9(2) ?
C4D C3D C2D . 121.3(2) ?
C4D C3D H3D . 119.3 ?
C2D C3D H3D . 119.3 ?
C3D C4D C5D . 119.5(2) ?
C3D C4D H4D . 120.2 ?
C5D C4D H4D . 120.2 ?
C4D C5D C6D . 119.6(2) ?
C4D C5D H5D . 120.2 ?
C6D C5D H5D . 120.2 ?
C5D C6D C7D . 121.6(2) ?
C5D C6D H6D . 119.2 ?
C7D C6D H6D . 119.2 ?
C6D C7D C2D . 118.0(2) ?
C6D C7D C8D . 120.5(2) ?
C2D C7D C8D . 121.5(2) ?
C9D C8D C7D . 125.1(2) ?
C9D C8D H8D . 117.4 ?
C7D C8D H8D . 117.4 ?
C8D C9D C10D . 124.1(2) ?
C8D C9D H9D . 117.9 ?
C10D C9D H9D . 117.9 ?
O4D C10D O3D . 124.4(2) ?
O4D C10D C9D . 116.8(2) ?
O3D C10D C9D . 118.8(2) ?
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 O4A . 2.0494(18) yes
Co1 O1A . 2.0499(18) yes
Co1 O2A . 2.1073(18) yes
Co1 O3A . 2.1125(18) yes
Co1 N2A . 2.163(2) yes
Co1 N1A . 2.181(2) yes
Co2 O4B . 2.0435(18) yes
Co2 O3B . 2.0676(18) yes
Co2 O1B . 2.0764(18) yes
Co2 O2B . 2.1530(18) yes
Co2 N2B . 2.159(2) yes
Co2 N1B . 2.169(2) yes
O1A H1A1 . 0.834(16) ?
O1A H1A2 . 0.863(16) ?
O2A H2A2 . 0.840(16) ?
O2A H2A1 . 0.835(16) ?
O3A H3A2 . 0.818(16) ?
O3A H3A1 . 0.830(16) ?
O4A H4A2 . 0.837(16) ?
O4A H4A1 . 0.836(16) ?
O1B H1B1 . 0.844(15) ?
O1B H1B2 . 0.864(16) ?
O2B H2B2 . 0.820(15) ?
O2B H2B1 . 0.867(15) ?
O3B H3B2 . 0.844(16) ?
O3B H3B1 . 0.843(15) ?
O4B H4B2 . 0.839(16) ?
O4B H4B1 . 0.848(16) ?
O1C C1C . 1.263(3) ?
O2C C1C . 1.246(3) ?
O3C C10C . 1.262(3) yes
O4C C10C . 1.270(3) yes
O1D C1D . 1.253(3) ?
O2D C1D . 1.271(3) ?
O3D C10D . 1.273(3) yes
O4D C10D . 1.255(3) yes
O1W H1W1 . 0.838(17) ?
O1W H1W2 . 0.851(16) ?
O2W H2W2 . 0.835(16) ?
O2W H2W1 . 0.861(16) ?
O3W H3W2 . 0.848(16) ?
O3W H3W1 . 0.830(15) ?
O4W H4W2 . 0.850(15) ?
O4W H4W1 . 0.813(16) ?
N1A C15A . 1.339(3) ?
N1A C11A . 1.341(3) ?
N2A C25A . 1.339(3) ?
N2A C21A . 1.342(3) ?
N1B C11B . 1.340(3) ?
N1B C15B . 1.344(3) ?
N2B C25B . 1.343(3) ?
N2B C21B . 1.346(3) ?
C11A C12A . 1.389(3) ?
C11A H11A . 0.9500 ?
C12A C13A . 1.374(4) ?
C12A H12A . 0.9500 ?
C13A C14A . 1.401(3) ?
C13A C23A 1_565 1.483(3) ?
C14A C15A . 1.385(3) ?
C14A H14A . 0.9500 ?
C15A H15A . 0.9500 ?
C21A C22A . 1.379(3) ?
C21A H21A . 0.9500 ?
C22A C23A . 1.390(4) ?
C22A H22A . 0.9500 ?
C23A C24A . 1.397(3) ?
C23A C13A 1_545 1.483(3) ?
C24A C25A . 1.373(3) ?
C24A H24A . 0.9500 ?
C25A H25A . 0.9500 ?
C11B C12B . 1.374(3) ?
C11B H11B . 0.9500 ?
C12B C13B . 1.398(3) ?
C12B H12B . 0.9500 ?
C13B C14B . 1.396(4) ?
C13B C23B 1_545 1.478(3) ?
C14B C15B . 1.377(3) ?
C14B H14B . 0.9500 ?
C15B H15B . 0.9500 ?
C21B C22B . 1.374(4) ?
C21B H21B . 0.9500 ?
C22B C23B . 1.406(3) ?
C22B H22B . 0.9500 ?
C23B C24B . 1.388(4) ?
C23B C13B 1_565 1.478(3) ?
C24B C25B . 1.378(3) ?
C24B H24B . 0.9500 ?
C25B H25B . 0.9500 ?
C1C C2C . 1.514(3) ?
C2C C3C . 1.391(3) ?
C2C C7C . 1.396(3) ?
C3C C4C . 1.391(3) ?
C3C H3C . 0.9500 ?
C4C C5C . 1.378(3) ?
C4C H4C . 0.9500 ?
C5C C6C . 1.385(3) ?
C5C H5C . 0.9500 ?
C6C C7C . 1.408(3) ?
C6C H6C . 0.9500 ?
C7C C8C . 1.473(3) ?
C8C C9C . 1.332(3) yes
C8C H8C . 0.9500 ?
C9C C10C . 1.487(3) ?
C9C H9C . 0.9500 ?
C1D C2D . 1.516(3) ?
C2D C3D . 1.395(3) ?
C2D C7D . 1.407(3) ?
C3D C4D . 1.383(4) ?
C3D H3D . 0.9500 ?
C4D C5D . 1.389(3) ?
C4D H4D . 0.9500 ?
C5D C6D . 1.392(3) ?
C5D H5D . 0.9500 ?
C6D C7D . 1.401(3) ?
C6D H6D . 0.9500 ?
C7D C8D . 1.485(3) ?
C8D C9D . 1.329(3) yes
C8D H8D . 0.9500 ?
C9D C10D . 1.496(3) ?
C9D H9D . 0.9500 ?
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
O1A H1A1 O1D . 0.834(16) 1.924(16) 2.750(3) 170(3)
O1A H1A2 O3C 1_654 0.863(16) 1.858(16) 2.711(3) 169(3)
O2A H2A2 O1W . 0.840(16) 1.825(16) 2.663(3) 175(3)
O2A H2A1 O3W 1_554 0.835(16) 1.955(17) 2.782(3) 171(2)
O3A H3A2 O2W . 0.818(16) 1.925(16) 2.726(3) 166(3)
O3A H3A1 O2D 1_455 0.830(16) 1.907(16) 2.734(3) 174(3)
O4A H4A2 O4C 1_554 0.837(16) 1.917(16) 2.738(3) 166(2)
O4A H4A1 O1D 1_455 0.836(16) 1.899(16) 2.735(3) 178(2)
O1B H1B1 O2C . 0.844(15) 1.747(16) 2.582(2) 170(2)
O1B H1B2 O3W . 0.864(16) 1.918(17) 2.774(3) 171(2)
O2B H2B2 O4W . 0.820(15) 2.005(16) 2.825(3) 179(3)
O2B H2B1 O2W . 0.867(15) 1.996(16) 2.842(3) 165(3)
O3B H3B2 O3D 1_455 0.844(16) 1.954(17) 2.791(3) 171(2)
O3B H3B1 O1C . 0.843(15) 1.834(16) 2.673(2) 173(3)
O4B H4B2 O3D . 0.839(16) 1.923(16) 2.732(2) 162(3)
O4B H4B1 O1C 1_655 0.848(16) 1.883(18) 2.706(3) 163(2)
O1W H1W1 O4C 1_654 0.838(17) 1.928(17) 2.754(3) 169(3)
O1W H1W2 O4D 1_554 0.851(16) 1.987(18) 2.825(2) 167(3)
O2W H2W2 O4W 1_655 0.835(16) 2.19(2) 2.968(3) 156(3)
O2W H2W1 O3D . 0.861(16) 1.845(17) 2.692(2) 168(3)
O3W H3W2 O4D 1_455 0.848(16) 1.884(16) 2.731(2) 178(3)
O3W H3W1 O4C . 0.830(15) 2.002(17) 2.813(2) 165(3)
O4W H4W2 O2D 1_455 0.850(15) 1.951(16) 2.775(2) 163(3)
O4W H4W1 O3C 1_554 0.813(16) 1.945(18) 2.730(2) 162(3)
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_site_symmetry_4
_geom_torsion
O4A Co1 N1A C15A . . -103.7(2)
O1A Co1 N1A C15A . . 77.0(2)
O2A Co1 N1A C15A . . -16.0(2)
O3A Co1 N1A C15A . . 166.80(19)
O4A Co1 N1A C11A . . 71.84(19)
O1A Co1 N1A C11A . . -107.53(19)
O2A Co1 N1A C11A . . 159.52(18)
O3A Co1 N1A C11A . . -17.69(18)
O4A Co1 N2A C25A . . -111.1(2)
O1A Co1 N2A C25A . . 68.2(2)
O2A Co1 N2A C25A . . 161.2(2)
O3A Co1 N2A C25A . . -21.7(2)
O4A Co1 N2A C21A . . 74.11(19)
O1A Co1 N2A C21A . . -106.56(19)
O2A Co1 N2A C21A . . -13.58(19)
O3A Co1 N2A C21A . . 163.54(19)
O4B Co2 N1B C11B . . 66.34(19)
O3B Co2 N1B C11B . . -117.82(19)
O1B Co2 N1B C11B . . -26.44(19)
O2B Co2 N1B C11B . . 155.87(19)
O4B Co2 N1B C15B . . -107.53(19)
O3B Co2 N1B C15B . . 68.31(19)
O1B Co2 N1B C15B . . 159.69(19)
O2B Co2 N1B C15B . . -18.00(19)
O4B Co2 N2B C25B . . -52.79(19)
O3B Co2 N2B C25B . . 131.34(19)
O1B Co2 N2B C25B . . 40.02(19)
O2B Co2 N2B C25B . . -142.28(19)
O4B Co2 N2B C21B . . 135.51(19)
O3B Co2 N2B C21B . . -40.36(18)
O1B Co2 N2B C21B . . -131.68(19)
O2B Co2 N2B C21B . . 46.02(18)
C15A N1A C11A C12A . . -0.3(3)
Co1 N1A C11A C12A . . -176.12(18)
N1A C11A C12A C13A . . 1.7(4)
C11A C12A C13A C14A . . -1.3(4)
C11A C12A C13A C23A . 1_565 177.9(2)
C12A C13A C14A C15A . . -0.4(3)
C23A C13A C14A C15A 1_565 . -179.5(2)
C11A N1A C15A C14A . . -1.5(3)
Co1 N1A C15A C14A . . 174.05(18)
C13A C14A C15A N1A . . 1.9(4)
C25A N2A C21A C22A . . -1.1(4)
Co1 N2A C21A C22A . . 174.02(18)
N2A C21A C22A C23A . . 2.2(4)
C21A C22A C23A C24A . . -1.3(4)
C21A C22A C23A C13A . 1_545 179.7(2)
C22A C23A C24A C25A . . -0.5(4)
C13A C23A C24A C25A 1_545 . 178.4(2)
C21A N2A C25A C24A . . -0.9(4)
Co1 N2A C25A C24A . . -175.88(18)
C23A C24A C25A N2A . . 1.7(4)
C15B N1B C11B C12B . . 0.2(4)
Co2 N1B C11B C12B . . -174.12(19)
N1B C11B C12B C13B . . 2.1(4)
C11B C12B C13B C14B . . -2.1(3)
C11B C12B C13B C23B . 1_545 177.0(2)
C12B C13B C14B C15B . . 0.0(3)
C23B C13B C14B C15B 1_545 . -179.1(2)
C11B N1B C15B C14B . . -2.4(3)
Co2 N1B C15B C14B . . 171.74(18)
C13B C14B C15B N1B . . 2.4(4)
C25B N2B C21B C22B . . -0.5(4)
Co2 N2B C21B C22B . . 171.83(19)
N2B C21B C22B C23B . . -0.3(4)
C21B C22B C23B C24B . . 0.7(4)
C21B C22B C23B C13B . 1_565 -179.7(2)
C22B C23B C24B C25B . . -0.4(4)
C13B C23B C24B C25B 1_565 . -180.0(2)
C21B N2B C25B C24B . . 0.9(4)
Co2 N2B C25B C24B . . -171.03(18)
C23B C24B C25B N2B . . -0.5(4)
O2C C1C C2C C3C . . 96.7(3)
O1C C1C C2C C3C . . -83.9(3)
O2C C1C C2C C7C . . -77.3(3)
O1C C1C C2C C7C . . 102.1(3)
C7C C2C C3C C4C . . -1.1(3)
C1C C2C C3C C4C . . -175.0(2)
C2C C3C C4C C5C . . -1.5(4)
C3C C4C C5C C6C . . 2.2(4)
C4C C5C C6C C7C . . -0.4(4)
C3C C2C C7C C6C . . 2.8(3)
C1C C2C C7C C6C . . 176.7(2)
C3C C2C C7C C8C . . -174.9(2)
C1C C2C C7C C8C . . -1.0(3)
C5C C6C C7C C2C . . -2.1(3)
C5C C6C C7C C8C . . 175.5(2)
C2C C7C C8C C9C . . 158.5(2)
C6C C7C C8C C9C . . -19.1(4)
C7C C8C C9C C10C . . 178.3(2)
C8C C9C C10C O3C . . -165.7(2)
C8C C9C C10C O4C . . 12.7(3)
O1D C1D C2D C3D . . 45.8(3)
O2D C1D C2D C3D . . -134.0(2)
O1D C1D C2D C7D . . -134.9(2)
O2D C1D C2D C7D . . 45.3(3)
C7D C2D C3D C4D . . -0.2(4)
C1D C2D C3D C4D . . 179.1(2)
C2D C3D C4D C5D . . 2.4(4)
C3D C4D C5D C6D . . -2.2(4)
C4D C5D C6D C7D . . -0.1(4)
C5D C6D C7D C2D . . 2.2(4)
C5D C6D C7D C8D . . -178.4(2)
C3D C2D C7D C6D . . -2.0(3)
C1D C2D C7D C6D . . 178.8(2)
C3D C2D C7D C8D . . 178.6(2)
C1D C2D C7D C8D . . -0.6(3)
C6D C7D C8D C9D . . 27.9(4)
C2D C7D C8D C9D . . -152.8(2)
C7D C8D C9D C10D . . 174.9(2)
C8D C9D C10D O4D . . -170.6(2)
C8D C9D C10D O3D . . 7.6(3)
