##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
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##############################################################################
data_I
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2013-05-15
_journal_date_accepted     2013-06-02
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2013
_journal_volume     69
_journal_issue      7
_journal_page_first     m371
_journal_page_last     m371
_journal_paper_category     QM
_journal_paper_doi     10.1107/S1600536813015262
_journal_coeditor_code     WM2744
_publ_contact_author_name     'Yun-Long Feng'
_publ_contact_author_address
;
 Zhejiang Key Laboratory for Reactive Chemistry on Solid Surfaces,
  Institute of Physical Chemistry,
  Zhejiang Normal University,
  Jinhua, Zhejiang 321004,
   People's Republic of China
 College of Chemistry and Life Science,
   Zhejiang Normal University,
   Jinhua 321004, Zhejiang,
   People's Republic of China
;
_publ_contact_author_email     'sky37@zjnu.cn'
_publ_contact_author_fax     '+86-579-82282269'
_publ_contact_author_phone     '+86-579-82282386'
_publ_section_title
;\
Poly[[diaquatris(μ₂-4,4'-bipyridine)bis[μ₂-2-\
(carboxylatomethylsulfanyl)nicotinato]dicobalt(II)] 1.3-hydrate]
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Li, Rui-Qin' .
;
Zhejiang Key Laboratory for Reactive Chemistry on Solid Surfaces,
College of Chemistry and Life Science,
Zhejiang Normal University,
Jinhua, Zhejiang 321004,
People's Republic of China
;
    'Wang, Xiao-Juan' .
;
Zhejiang Key Laboratory for Reactive Chemistry on Solid Surfaces,
College of Chemistry and Life Science,
Zhejiang Normal University,
Jinhua, Zhejiang 321004,
People's Republic of China
;
    'Feng, Yun-Long' .
;
Zhejiang Key Laboratory for Reactive Chemistry on Solid Surfaces,
College of Chemistry and Life Science,
Zhejiang Normal University,
Jinhua, Zhejiang 321004,
People's Republic of China
;
_chemical_name_systematic
;\
Poly[[diaquatris(μ₂-4,4'-bipyridine)bis[μ₂-2-\
(carboxylatomethylsulfanyl)nicotinato]dicobalt(II)] 1.3-hydrate]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C46 H38 Co2 N8 O10 S2, 1.3(H2 O)'
_chemical_formula_sum     'C46 H40.6 Co2 N8 O11.3 S2'
_chemical_formula_iupac
                           '[Co2 (C8 H5 N O4 S)2 (C10 H8 N2)3 (H2 O)2], 1.3H2 O'
_chemical_formula_weight     1068.26
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     10.22110(10)
_cell_length_b     17.1355(2)
_cell_length_c     16.4142(2)
_cell_angle_alpha     90.00
_cell_angle_beta     125.4840(10)
_cell_angle_gamma     90.00
_cell_volume     2340.92(5)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     1.93
_cell_measurement_theta_max     27.61
_cell_measurement_temperature     296(2)
_cell_special_details     V=2340.92(5)Å³
_exptl_crystal_description     block
_exptl_crystal_colour     red
_exptl_crystal_size_max     0.340
_exptl_crystal_size_mid     0.197
_exptl_crystal_size_min     0.106
_exptl_crystal_density_diffrn     1.516
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1092.9
_exptl_absorpt_coefficient_mu     0.868
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2006)'
_exptl_absorpt_correction_T_min     0.814
_exptl_absorpt_correction_T_max     0.912
_exptl_special_details     ?
_diffrn_ambient_temperature     296(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     38093
_diffrn_reflns_av_R_equivalents     0.0249
_diffrn_reflns_av_sigmaI/netI     0.0152
_diffrn_reflns_theta_min     1.93
_diffrn_reflns_theta_max     27.61
_diffrn_reflns_theta_full     27.61
_diffrn_measured_fraction_theta_max     0.999
_diffrn_measured_fraction_theta_full     0.999
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -22
_diffrn_reflns_limit_k_max     22
_diffrn_reflns_limit_l_min     -21
_diffrn_reflns_limit_l_max     21
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     5439
_reflns_number_gt     4772
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_gt     0.0325
_refine_ls_wR_factor_gt     0.0883
_refine_ls_wR_factor_ref     0.0932
_refine_ls_goodness_of_fit_ref     1.048
_refine_ls_restrained_S_all     1.049
_refine_ls_number_reflns     5439
_refine_ls_number_parameters     315
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0477P)²+1.3453P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.676
_refine_diff_density_min     -0.525
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'Co' 'Co' 0.3494 0.9721
                         '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'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2006)'
_computing_cell_refinement     'SAINT (Bruker, 2006)'
_computing_data_reduction     'SAINT (Bruker, 2006)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     'DIAMOND (Brandenburg, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _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_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Co Co1 0.22673(3) -0.467750(13) 0.253178(16) 0.02436(8) Uani d . 1 1 . .
    S S1 -0.26808(6) -0.54790(4) 0.03145(4) 0.04356(14) Uani d . 1 1 . .
    N N1 -0.3385(2) -0.68541(12) -0.05863(14) 0.0512(5) Uani d . 1 1 . .
    N N2 0.04982(18) -0.38323(9) 0.15601(11) 0.0316(3) Uani d . 1 1 . .
    N N3 -0.60092(18) -0.12730(9) -0.15781(11) 0.0317(3) Uani d . 1 1 . .
    N N4 0.14149(18) -0.47934(10) 0.34767(11) 0.0324(3) Uani d . 1 1 . .
    O O1 0.06128(15) -0.55683(8) 0.16874(10) 0.0366(3) Uani d . 1 1 . .
    O O2 0.20011(18) -0.66643(9) 0.23590(11) 0.0506(4) Uani d . 1 1 . .
    O O3 -0.54191(18) -0.48099(12) -0.24881(12) 0.0595(5) Uani d . 1 1 . .
    O O4 -0.29489(15) -0.53055(8) -0.15622(10) 0.0327(3) Uani d . 1 1 . .
    O O1W 0.41017(15) -0.55208(8) 0.34497(9) 0.0344(3) Uani d D 1 1 . .
    H H1WB 0.3686 -0.5973 0.3268 0.041 Uiso d RD 1 1 . .
    H H1WA 0.4812 -0.5482 0.3336 0.041 Uiso d RD 1 1 . .
    O O2W 0.3056(6) -0.8235(3) 0.2968(4) 0.0716(13) Uiso d P 0.40 1 . .
    O O3W -0.7292(11) -0.3553(6) -0.2320(7) 0.082(2) Uiso d P 0.25 1 . .
    C C1 -0.0421(3) -0.75259(13) 0.07695(19) 0.0537(6) Uani d . 1 1 . .
    H H1A 0.0564 -0.7762 0.1229 0.064 Uiso calc R 1 1 . .
    C C2 -0.1648(4) -0.79492(14) -0.0044(2) 0.0737(9) Uani d . 1 1 . .
    H H2A -0.1496 -0.8467 -0.0141 0.088 Uiso calc R 1 1 . .
    C C3 -0.3083(4) -0.75831(15) -0.0694(2) 0.0661(8) Uani d . 1 1 . .
    H H3A -0.3895 -0.7863 -0.1245 0.079 Uiso calc R 1 1 . .
    C C4 -0.2204(2) -0.64420(12) 0.01904(13) 0.0350(4) Uani d . 1 1 . .
    C C5 -0.0664(2) -0.67566(11) 0.08956(14) 0.0345(4) Uani d . 1 1 . .
    C C6 0.0760(2) -0.62946(11) 0.17223(13) 0.0314(4) Uani d . 1 1 . .
    C C7 -0.4499(3) -0.52819(15) -0.09011(16) 0.0474(5) Uani d . 1 1 . .
    H H7A -0.5211 -0.5727 -0.1103 0.057 Uiso calc R 1 1 . .
    H H7B -0.5031 -0.4837 -0.0847 0.057 Uiso calc R 1 1 . .
    C C8 -0.4259(2) -0.51158(12) -0.17142(14) 0.0347(4) Uani d . 1 1 . .
    C C9 -0.1027(3) -0.26859(15) 0.12914(17) 0.0637(8) Uani d . 1 1 . .
    H H9A -0.1169 -0.2245 0.1563 0.076 Uiso calc R 1 1 . .
    C C10 0.0229(3) -0.31873(14) 0.18932(16) 0.0563(7) Uani d . 1 1 . .
    H H10A 0.0930 -0.3069 0.2570 0.068 Uiso calc R 1 1 . .
    C C11 -0.0478(2) -0.39688(11) 0.05773(13) 0.0334(4) Uani d . 1 1 . .
    H H11A -0.0282 -0.4403 0.0323 0.040 Uiso calc R 1 1 . .
    C C12 -0.1767(2) -0.34941(11) -0.00793(13) 0.0346(4) Uani d . 1 1 . .
    H H12A -0.2421 -0.3614 -0.0758 0.042 Uiso calc R 1 1 . .
    C C13 -0.2083(2) -0.28423(11) 0.02741(14) 0.0369(4) Uani d . 1 1 . .
    C C14 -0.4239(3) -0.19437(14) -0.00281(15) 0.0474(5) Uani d . 1 1 . .
    H H14A -0.3913 -0.2030 0.0624 0.057 Uiso calc R 1 1 . .
    C C15 -0.3472(2) -0.23228(11) -0.03857(14) 0.0359(4) Uani d . 1 1 . .
    C C16 -0.5485(2) -0.14378(13) -0.06392(14) 0.0421(5) Uani d . 1 1 . .
    H H16A -0.5990 -0.1197 -0.0383 0.051 Uiso calc R 1 1 . .
    C C17 -0.5296(3) -0.16573(12) -0.19305(15) 0.0422(5) Uani d . 1 1 . .
    H H17A -0.5660 -0.1568 -0.2590 0.051 Uiso calc R 1 1 . .
    C C18 -0.4046(3) -0.21800(12) -0.13694(15) 0.0439(5) Uani d . 1 1 . .
    H H18A -0.3595 -0.2434 -0.1652 0.053 Uiso calc R 1 1 . .
    C C19 -0.0124(3) -0.46731(18) 0.31159(16) 0.0580(7) Uani d . 1 1 . .
    H H19A -0.0828 -0.4523 0.2450 0.070 Uiso calc R 1 1 . .
    C C20 -0.0725(2) -0.47589(19) 0.36765(16) 0.0623(8) Uani d . 1 1 . .
    H H20A -0.1810 -0.4673 0.3384 0.075 Uiso calc R 1 1 . .
    C C21 0.1870(2) -0.51257(11) 0.50404(14) 0.0342(4) Uani d . 1 1 . .
    H H21A 0.2596 -0.5290 0.5698 0.041 Uiso calc R 1 1 . .
    C C22 0.2363(2) -0.50319(11) 0.44222(14) 0.0334(4) Uani d . 1 1 . .
    H H22A 0.3429 -0.5143 0.4684 0.040 Uiso calc R 1 1 . .
    C C23 0.0286(2) -0.49728(11) 0.46761(13) 0.0319(4) Uani d . 1 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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 O4 3_545 2.0752(13) ?
    Co1 O1 . 2.0951(13) ?
    Co1 N2 . 2.1361(14) ?
    Co1 O1W . 2.1434(13) ?
    Co1 N4 . 2.1847(15) ?
    Co1 N3 4_656 2.2141(15) ?
    S1 C4 . 1.765(2) ?
    S1 C7 . 1.801(2) ?
    N1 C3 . 1.323(4) ?
    N1 C4 . 1.340(3) ?
    N2 C10 . 1.331(2) ?
    N2 C11 . 1.336(2) ?
    N3 C16 . 1.335(2) ?
    N3 C17 . 1.338(2) ?
    N3 Co1 4_455 2.2141(14) ?
    N4 C22 . 1.330(2) ?
    N4 C19 . 1.336(3) ?
    O1 C6 . 1.251(2) ?
    O2 C6 . 1.251(2) ?
    O3 C8 . 1.243(2) ?
    O4 C8 . 1.254(2) ?
    O4 Co1 3_545 2.0752(13) ?
    O1W H1WB . 0.8500 ?
    O1W H1WA . 0.8500 ?
    C1 C5 . 1.379(3) ?
    C1 C2 . 1.392(4) ?
    C1 H1A . 0.9300 ?
    C2 C3 . 1.366(4) ?
    C2 H2A . 0.9300 ?
    C3 H3A . 0.9300 ?
    C4 C5 . 1.412(3) ?
    C5 C6 . 1.514(3) ?
    C7 C8 . 1.518(3) ?
    C7 H7A . 0.9700 ?
    C7 H7B . 0.9700 ?
    C9 C10 . 1.375(3) ?
    C9 C13 . 1.390(3) ?
    C9 H9A . 0.9300 ?
    C10 H10A . 0.9300 ?
    C11 C12 . 1.382(2) ?
    C11 H11A . 0.9300 ?
    C12 C13 . 1.380(3) ?
    C12 H12A . 0.9300 ?
    C13 C15 . 1.482(3) ?
    C14 C16 . 1.377(3) ?
    C14 C15 . 1.384(3) ?
    C14 H14A . 0.9300 ?
    C15 C18 . 1.382(3) ?
    C16 H16A . 0.9300 ?
    C17 C18 . 1.384(3) ?
    C17 H17A . 0.9300 ?
    C18 H18A . 0.9300 ?
    C19 C20 . 1.379(3) ?
    C19 H19A . 0.9300 ?
    C20 C23 . 1.388(3) ?
    C20 H20A . 0.9300 ?
    C21 C22 . 1.379(2) ?
    C21 C23 . 1.387(2) ?
    C21 H21A . 0.9300 ?
    C22 H22A . 0.9300 ?
    C23 C23 3_546 1.484(3) ?
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
    O4 Co1 O1 3_545 . 89.07(5) ?
    O4 Co1 N2 3_545 . 87.27(5) ?
    O1 Co1 N2 . . 89.52(6) ?
    O4 Co1 O1W 3_545 . 89.06(5) ?
    O1 Co1 O1W . . 90.84(5) ?
    N2 Co1 O1W . . 176.31(5) ?
    O4 Co1 N4 3_545 . 173.20(6) ?
    O1 Co1 N4 . . 84.38(6) ?
    N2 Co1 N4 . . 94.48(6) ?
    O1W Co1 N4 . . 89.21(5) ?
    O4 Co1 N3 3_545 4_656 91.36(5) ?
    O1 Co1 N3 . 4_656 179.27(6) ?
    N2 Co1 N3 . 4_656 89.91(6) ?
    O1W Co1 N3 . 4_656 89.76(6) ?
    N4 Co1 N3 . 4_656 95.21(6) ?
    C4 S1 C7 . . 102.94(11) ?
    C3 N1 C4 . . 118.3(2) ?
    C10 N2 C11 . . 117.00(16) ?
    C10 N2 Co1 . . 122.93(13) ?
    C11 N2 Co1 . . 119.88(12) ?
    C16 N3 C17 . . 116.14(16) ?
    C16 N3 Co1 . 4_455 123.35(12) ?
    C17 N3 Co1 . 4_455 120.09(12) ?
    C22 N4 C19 . . 115.95(16) ?
    C22 N4 Co1 . . 122.38(12) ?
    C19 N4 Co1 . . 121.55(13) ?
    C6 O1 Co1 . . 131.70(12) ?
    C8 O4 Co1 . 3_545 130.24(12) ?
    Co1 O1W H1WB . . 108.2 ?
    Co1 O1W H1WA . . 107.6 ?
    H1WB O1W H1WA . . 108.2 ?
    C5 C1 C2 . . 120.1(2) ?
    C5 C1 H1A . . 119.9 ?
    C2 C1 H1A . . 119.9 ?
    C3 C2 C1 . . 118.1(2) ?
    C3 C2 H2A . . 121.0 ?
    C1 C2 H2A . . 121.0 ?
    N1 C3 C2 . . 123.9(2) ?
    N1 C3 H3A . . 118.1 ?
    C2 C3 H3A . . 118.1 ?
    N1 C4 C5 . . 122.6(2) ?
    N1 C4 S1 . . 116.49(16) ?
    C5 C4 S1 . . 120.88(14) ?
    C1 C5 C4 . . 117.00(19) ?
    C1 C5 C6 . . 118.12(19) ?
    C4 C5 C6 . . 124.70(17) ?
    O2 C6 O1 . . 125.36(17) ?
    O2 C6 C5 . . 117.72(17) ?
    O1 C6 C5 . . 116.86(16) ?
    C8 C7 S1 . . 114.81(14) ?
    C8 C7 H7A . . 108.6 ?
    S1 C7 H7A . . 108.6 ?
    C8 C7 H7B . . 108.6 ?
    S1 C7 H7B . . 108.6 ?
    H7A C7 H7B . . 107.5 ?
    O3 C8 O4 . . 125.96(18) ?
    O3 C8 C7 . . 115.63(17) ?
    O4 C8 C7 . . 118.40(17) ?
    C10 C9 C13 . . 119.52(19) ?
    C10 C9 H9A . . 120.2 ?
    C13 C9 H9A . . 120.2 ?
    N2 C10 C9 . . 123.60(19) ?
    N2 C10 H10A . . 118.2 ?
    C9 C10 H10A . . 118.2 ?
    N2 C11 C12 . . 122.98(16) ?
    N2 C11 H11A . . 118.5 ?
    C12 C11 H11A . . 118.5 ?
    C13 C12 C11 . . 119.87(17) ?
    C13 C12 H12A . . 120.1 ?
    C11 C12 H12A . . 120.1 ?
    C12 C13 C9 . . 116.92(17) ?
    C12 C13 C15 . . 122.51(17) ?
    C9 C13 C15 . . 120.57(17) ?
    C16 C14 C15 . . 119.91(18) ?
    C16 C14 H14A . . 120.0 ?
    C15 C14 H14A . . 120.0 ?
    C18 C15 C14 . . 116.83(17) ?
    C18 C15 C13 . . 122.48(18) ?
    C14 C15 C13 . . 120.68(18) ?
    N3 C16 C14 . . 123.75(18) ?
    N3 C16 H16A . . 118.1 ?
    C14 C16 H16A . . 118.1 ?
    N3 C17 C18 . . 123.70(18) ?
    N3 C17 H17A . . 118.1 ?
    C18 C17 H17A . . 118.1 ?
    C15 C18 C17 . . 119.59(18) ?
    C15 C18 H18A . . 120.2 ?
    C17 C18 H18A . . 120.2 ?
    N4 C19 C20 . . 123.60(19) ?
    N4 C19 H19A . . 118.2 ?
    C20 C19 H19A . . 118.2 ?
    C19 C20 C23 . . 120.19(19) ?
    C19 C20 H20A . . 119.9 ?
    C23 C20 H20A . . 119.9 ?
    C22 C21 C23 . . 119.62(17) ?
    C22 C21 H21A . . 120.2 ?
    C23 C21 H21A . . 120.2 ?
    N4 C22 C21 . . 124.35(17) ?
    N4 C22 H22A . . 117.8 ?
    C21 C22 H22A . . 117.8 ?
    C21 C23 C20 . . 116.18(17) ?
    C21 C23 C23 . 3_546 121.7(2) ?
    C20 C23 C23 . 3_546 122.1(2) ?
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_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O4 Co1 N2 C10 3_545 . . . -135.1(2) ?
    O1 Co1 N2 C10 . . . . 135.8(2) ?
    N4 Co1 N2 C10 . . . . 51.5(2) ?
    N3 Co1 N2 C10 4_656 . . . -43.7(2) ?
    O4 Co1 N2 C11 3_545 . . . 49.97(15) ?
    O1 Co1 N2 C11 . . . . -39.12(15) ?
    O1W Co1 N2 C11 . . . . 56.5(9) ?
    N4 Co1 N2 C11 . . . . -123.44(15) ?
    N3 Co1 N2 C11 4_656 . . . 141.34(15) ?
    O4 Co1 N4 C22 3_545 . . . 99.9(4) ?
    O1 Co1 N4 C22 . . . . 115.53(15) ?
    N2 Co1 N4 C22 . . . . -155.40(15) ?
    O1W Co1 N4 C22 . . . . 24.61(15) ?
    N3 Co1 N4 C22 4_656 . . . -65.08(16) ?
    O4 Co1 N4 C19 3_545 . . . -76.0(5) ?
    O1 Co1 N4 C19 . . . . -60.33(19) ?
    N2 Co1 N4 C19 . . . . 28.75(19) ?
    O1W Co1 N4 C19 . . . . -151.25(19) ?
    N3 Co1 N4 C19 4_656 . . . 119.06(19) ?
    O4 Co1 O1 C6 3_545 . . . 85.94(17) ?
    N2 Co1 O1 C6 . . . . 173.22(17) ?
    O1W Co1 O1 C6 . . . . -3.11(17) ?
    N4 Co1 O1 C6 . . . . -92.23(17) ?
    N3 Co1 O1 C6 4_656 . . . -148(4) ?
    C5 C1 C2 C3 . . . . -0.8(4) ?
    C4 N1 C3 C2 . . . . 1.9(4) ?
    C1 C2 C3 N1 . . . . -1.3(5) ?
    C3 N1 C4 C5 . . . . -0.4(3) ?
    C3 N1 C4 S1 . . . . -178.79(19) ?
    C7 S1 C4 N1 . . . . -16.68(17) ?
    C7 S1 C4 C5 . . . . 164.86(15) ?
    C2 C1 C5 C4 . . . . 2.1(3) ?
    C2 C1 C5 C6 . . . . -173.2(2) ?
    N1 C4 C5 C1 . . . . -1.6(3) ?
    S1 C4 C5 C1 . . . . 176.78(16) ?
    N1 C4 C5 C6 . . . . 173.38(18) ?
    S1 C4 C5 C6 . . . . -8.3(3) ?
    Co1 O1 C6 O2 . . . . 4.9(3) ?
    Co1 O1 C6 C5 . . . . -172.18(12) ?
    C1 C5 C6 O2 . . . . -12.7(3) ?
    C4 C5 C6 O2 . . . . 172.36(18) ?
    C1 C5 C6 O1 . . . . 164.59(19) ?
    C4 C5 C6 O1 . . . . -10.3(3) ?
    C4 S1 C7 C8 . . . . -75.84(19) ?
    Co1 O4 C8 O3 3_545 . . . -8.2(3) ?
    Co1 O4 C8 C7 3_545 . . . 170.55(14) ?
    S1 C7 C8 O3 . . . . -164.40(18) ?
    S1 C7 C8 O4 . . . . 16.8(3) ?
    C11 N2 C10 C9 . . . . 3.2(4) ?
    Co1 N2 C10 C9 . . . . -171.9(2) ?
    C13 C9 C10 N2 . . . . -0.7(5) ?
    C10 N2 C11 C12 . . . . -3.0(3) ?
    Co1 N2 C11 C12 . . . . 172.19(15) ?
    N2 C11 C12 C13 . . . . 0.5(3) ?
    C11 C12 C13 C9 . . . . 2.0(3) ?
    C11 C12 C13 C15 . . . . -178.22(19) ?
    C10 C9 C13 C12 . . . . -1.9(4) ?
    C10 C9 C13 C15 . . . . 178.3(3) ?
    C16 C14 C15 C18 . . . . -1.5(3) ?
    C16 C14 C15 C13 . . . . 177.3(2) ?
    C12 C13 C15 C18 . . . . -33.7(3) ?
    C9 C13 C15 C18 . . . . 146.1(3) ?
    C12 C13 C15 C14 . . . . 147.5(2) ?
    C9 C13 C15 C14 . . . . -32.7(3) ?
    C17 N3 C16 C14 . . . . 2.8(3) ?
    Co1 N3 C16 C14 4_455 . . . -169.71(18) ?
    C15 C14 C16 N3 . . . . -1.0(4) ?
    C16 N3 C17 C18 . . . . -2.2(3) ?
    Co1 N3 C17 C18 4_455 . . . 170.62(18) ?
    C14 C15 C18 C17 . . . . 2.1(3) ?
    C13 C15 C18 C17 . . . . -176.7(2) ?
    N3 C17 C18 C15 . . . . -0.3(4) ?
    C22 N4 C19 C20 . . . . 2.2(4) ?
    Co1 N4 C19 C20 . . . . 178.3(2) ?
    N4 C19 C20 C23 . . . . 0.8(5) ?
    C19 N4 C22 C21 . . . . -2.8(3) ?
    Co1 N4 C22 C21 . . . . -178.90(15) ?
    C23 C21 C22 N4 . . . . 0.6(3) ?
    C22 C21 C23 C20 . . . . 2.4(3) ?
    C22 C21 C23 C23 . . . 3_546 -177.0(2) ?
    C19 C20 C23 C21 . . . . -3.0(4) ?
    C19 C20 C23 C23 . . . 3_546 176.3(3) ?
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
    O1W H1WA O3 3_545 0.85 1.89 2.663(2) 150.3
    O1W H1WB O2 . 0.85 1.90 2.682(2) 152.2
