#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/79/2207986.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_2207986
loop_
_publ_author_name
'Xie, Gang'
'Zeng, Ming-Hua'
'Chen, San-Ping'
'Gao, Sheng-Li'
_publ_section_title
;catena-Poly[[[aqua(2,2'-bipyridine)cobalt(II)]-μ-5-nitrobenzene-1,3-dicarboxylato-κ³O:O',O'']
 0.25-hydrate]
;
_journal_coeditor_code           BV6044
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m397
_journal_page_last               m399
_journal_paper_doi               10.1107/S1600536806002704
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Co (C8 H3 N1 O6) (C10 H8 N2) (H2 O1)], 0.25H2 O1'
_chemical_formula_moiety         'C18 H13 Co1 N3 O7, 0.25H2 O1'
_chemical_formula_sum            'C18 H13.5 Co N3 O7.25'
_chemical_formula_weight         446.75
_chemical_name_systematic
;
catena-Poly[[aqua(2,2'-bipyridine)cobalt(II)]-μ-5-nitrobenzene-1,3-
dicarboxylato-κ³O:O',O''] 0.25-hydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.3170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.0561(2)
_cell_length_b                   23.3986(5)
_cell_length_c                   15.3811(3)
_cell_measurement_reflns_used    3310
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      2.47
_cell_volume                     3597.18(13)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       'φ and 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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28059
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  0.8889
_exptl_absorpt_correction_T_min  0.7801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.613
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         7054
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0384
_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)+(0.0675P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                4747
_reflns_number_total             7054
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bv6044.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C18 H13.5 Co1 N3 O7.25'
_cod_database_code               2207986
_cod_database_fobs_code          2207986
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.65887(4) 0.153602(15) 0.35708(2) 0.02924(12) Uani d . 1 Co
Co2 0.62890(4) 0.354806(15) 0.43390(3) 0.03239(12) Uani d . 1 Co
C1 0.7020(4) 0.06948(14) 0.5082(2) 0.0527(9) Uani d . 1 C
H1 0.7224 0.1018 0.5423 0.063 Uiso calc R 1 H
C2 0.7087(4) 0.01718(16) 0.5480(2) 0.0678(11) Uani d . 1 C
H2 0.7335 0.0141 0.6079 0.081 Uiso calc R 1 H
C3 0.6786(4) -0.03087(16) 0.4984(3) 0.0700(12) Uani d . 1 C
H3 0.6802 -0.0668 0.5242 0.084 Uiso calc R 1 H
C4 0.6459(4) -0.02471(14) 0.4099(2) 0.0538(9) Uani d . 1 C
H4 0.6275 -0.0567 0.3748 0.065 Uiso calc R 1 H
C5 0.6405(3) 0.02927(12) 0.37304(19) 0.0343(7) Uani d . 1 C
C6 0.6087(3) 0.03962(11) 0.27789(18) 0.0316(6) Uani d . 1 C
C7 0.5816(3) -0.00290(13) 0.2168(2) 0.0422(7) Uani d . 1 C
H7 0.5813 -0.0409 0.2343 0.051 Uiso calc R 1 H
C8 0.5548(3) 0.01093(14) 0.1299(2) 0.0470(8) Uani d . 1 C
H8 0.5365 -0.0176 0.0882 0.056 Uiso calc R 1 H
C9 0.5554(3) 0.06725(14) 0.1055(2) 0.0453(8) Uani d . 1 C
H9 0.5369 0.0777 0.0471 0.054 Uiso calc R 1 H
C10 0.5840(3) 0.10791(13) 0.16926(19) 0.0390(7) Uani d . 1 C
H10 0.5846 0.1461 0.1526 0.047 Uiso calc R 1 H
C11 1.0118(3) 0.21754(12) 0.29309(18) 0.0319(6) Uani d . 1 C
C12 1.1301(3) 0.18902(12) 0.32003(18) 0.0318(6) Uani d . 1 C
H12 1.1264 0.1539 0.3480 0.038 Uiso calc R 1 H
C13 1.2541(3) 0.21149(11) 0.30630(17) 0.0285(6) Uani d . 1 C
C14 1.2594(3) 0.26387(12) 0.26557(18) 0.0330(6) Uani d . 1 C
H14 1.3410 0.2797 0.2552 0.040 Uiso calc R 1 H
C15 1.1410(3) 0.29225(12) 0.24055(18) 0.0358(7) Uani d . 1 C
C16 1.0170(3) 0.27030(12) 0.25225(19) 0.0371(7) Uani d . 1 C
H16 0.9391 0.2902 0.2334 0.044 Uiso calc R 1 H
C17 0.8789(3) 0.19303(14) 0.3113(2) 0.0395(7) Uani d . 1 C
C18 1.3804(3) 0.17889(12) 0.33731(18) 0.0352(7) Uani d . 1 C
C19 0.5849(3) 0.44158(14) 0.2858(2) 0.0445(8) Uani d . 1 C
H19 0.5721 0.4097 0.2498 0.053 Uiso calc R 1 H
C20 0.5692(3) 0.49524(15) 0.2487(2) 0.0533(9) Uani d . 1 C
H20 0.5460 0.4996 0.1889 0.064 Uiso calc R 1 H
C21 0.5887(3) 0.54226(15) 0.3028(3) 0.0550(9) Uani d . 1 C
H21 0.5801 0.5789 0.2794 0.066 Uiso calc R 1 H
C22 0.6208(3) 0.53500(13) 0.3910(3) 0.0470(8) Uani d . 1 C
H22 0.6320 0.5665 0.4279 0.056 Uiso calc R 1 H
C23 0.6366(3) 0.47997(12) 0.4248(2) 0.0364(7) Uani d . 1 C
C24 0.6727(3) 0.46774(12) 0.5185(2) 0.0359(7) Uani d . 1 C
C25 0.7013(3) 0.50932(13) 0.5822(2) 0.0474(8) Uani d . 1 C
H25 0.6980 0.5478 0.5671 0.057 Uiso calc R 1 H
C26 0.7347(3) 0.49318(15) 0.6676(2) 0.0531(9) Uani d . 1 C
H26 0.7532 0.5207 0.7109 0.064 Uiso calc R 1 H
C27 0.7403(3) 0.43628(16) 0.6886(2) 0.0531(9) Uani d . 1 C
H27 0.7649 0.4245 0.7459 0.064 Uiso calc R 1 H
C28 0.7088(3) 0.39677(14) 0.6229(2) 0.0461(8) Uani d . 1 C
H28 0.7106 0.3581 0.6373 0.055 Uiso calc R 1 H
C29 0.2774(3) 0.29044(11) 0.49980(18) 0.0310(6) Uani d . 1 C
C30 0.2705(3) 0.24022(12) 0.54744(18) 0.0346(7) Uani d . 1 C
H30 0.3476 0.2210 0.5698 0.042 Uiso calc R 1 H
C31 0.1459(3) 0.22001(12) 0.56031(18) 0.0347(7) Uani d . 1 C
C32 0.0282(3) 0.24754(12) 0.53001(17) 0.0331(6) Uani d . 1 C
H32 -0.0541 0.2327 0.5410 0.040 Uiso calc R 1 H
C33 0.0354(3) 0.29757(12) 0.48308(17) 0.0300(6) Uani d . 1 C
C34 0.1606(3) 0.31852(11) 0.46793(17) 0.0302(6) Uani d . 1 C
H34 0.1659 0.3520 0.4358 0.036 Uiso calc R 1 H
C35 0.4107(3) 0.31407(13) 0.4814(2) 0.0362(7) Uani d . 1 C
C36 -0.0897(3) 0.32995(13) 0.44861(19) 0.0353(7) Uani d . 1 C
N1 0.6671(2) 0.07613(9) 0.42224(15) 0.0337(5) Uani d . 1 N
N2 0.6111(2) 0.09513(9) 0.25411(15) 0.0316(5) Uani d . 1 N
N3 1.1478(3) 0.34977(13) 0.2030(2) 0.0618(9) Uani d . 1 N
N4 0.6181(2) 0.43378(10) 0.37187(16) 0.0369(6) Uani d . 1 N
N5 0.6757(2) 0.41175(10) 0.53952(16) 0.0361(6) Uani d . 1 N
N6 0.1367(3) 0.16614(12) 0.60850(18) 0.0498(7) Uani d . 1 N
O1 0.7737(2) 0.21915(10) 0.28538(16) 0.0541(6) Uani d . 1 O
O2 0.8765(2) 0.14792(10) 0.35358(17) 0.0561(6) Uani d . 1 O
O3 1.3720(2) 0.13325(11) 0.37447(18) 0.0707(8) Uani d . 1 O
O4 1.49045(19) 0.20084(8) 0.32076(14) 0.0401(5) Uani d . 1 O
O5 1.2547(3) 0.37396(11) 0.2080(2) 0.0796(9) Uani d . 1 O
O6 1.0470(3) 0.37006(15) 0.1666(3) 0.1368(18) Uani d . 1 O
O7 0.5160(2) 0.28810(10) 0.50841(15) 0.0488(6) Uani d . 1 O
O8 0.4136(2) 0.35911(9) 0.43859(16) 0.0533(6) Uani d . 1 O
O9 -0.0802(2) 0.37362(10) 0.40642(16) 0.0586(7) Uani d . 1 O
O10 -0.20023(19) 0.30934(8) 0.46820(14) 0.0431(5) Uani d . 1 O
O11 0.0280(3) 0.14338(12) 0.6070(2) 0.0878(10) Uani d . 1 O
O12 0.2385(3) 0.14727(10) 0.64922(17) 0.0654(7) Uani d . 1 O
O13W 0.6886(2) 0.20216(8) 0.47511(14) 0.0398(5) Uani d D 1 O
H13A 0.621(2) 0.2172(12) 0.495(2) 0.063(12) Uiso d D 1 H
H13B 0.747(3) 0.2280(11) 0.471(3) 0.093(16) Uiso d D 1 H
O14W 0.6001(2) 0.30670(9) 0.31691(14) 0.0391(5) Uani d D 1 O
H14B 0.6720(18) 0.2941(12) 0.301(2) 0.062(12) Uiso d D 1 H
H14C 0.544(2) 0.2797(10) 0.319(3) 0.085(15) Uiso d D 1 H
O15W 0.4785(15) 0.5576(5) 0.0575(8) 0.258(7) Uani d P 0.50 O
H15A 0.5065 0.5908 0.0453 0.309 Uiso d PR 0.50 H
H15B 0.4874 0.5277 0.0274 0.309 Uiso d PR 0.50 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
N1 Co1 N2 . . 77.82(9) yes
N1 Co1 O1 . . 146.07(9) yes
N1 Co1 O2 . . 88.38(9) yes
N1 Co1 O13W . . 93.44(8) yes
N2 Co1 O1 . . 99.16(9) yes
N2 Co1 O2 . . 95.02(9) yes
N2 Co1 O13W . . 169.57(9) yes
O2 Co1 O1 . . 57.98(8) yes
O4 Co1 N1 1_455 . 126.38(9) yes
O4 Co1 N2 1_455 . 91.83(8) yes
O4 Co1 O1 1_455 . 87.27(8) yes
O4 Co1 O2 1_455 . 145.22(9) yes
O4 Co1 O13W 1_455 . 88.80(8) yes
O13W Co1 O1 . . 91.28(9) yes
O13W Co1 O2 . . 90.36(9) yes
N4 Co2 N5 . . 77.77(9) yes
N4 Co2 O8 . . 88.41(9) yes
N4 Co2 O14W . . 95.01(9) yes
N4 Co2 O7 . . 145.72(9) yes
N5 Co2 O7 . . 97.17(9) yes
N5 Co2 O8 . . 94.80(9) yes
N5 Co2 O14W . . 170.88(9) yes
O8 Co2 O7 . . 57.94(8) yes
O10 Co2 N4 1_655 . 125.63(9) yes
O10 Co2 N5 1_655 . 91.14(9) yes
O10 Co2 O7 1_655 . 88.01(8) yes
O10 Co2 O8 1_655 . 145.90(8) yes
O10 Co2 O14W 1_655 . 88.58(8) yes
O14W Co2 O7 . . 91.93(8) yes
O14W Co2 O8 . . 90.52(9) yes
N1 C1 C2 . . 122.7(3) no
N1 C1 H1 . . 118.6 no
C2 C1 H1 . . 118.6 no
C1 C2 C3 . . 119.1(3) no
C1 C2 H2 . . 120.4 no
C3 C2 H2 . . 120.4 no
C4 C3 C2 . . 118.6(3) no
C4 C3 H3 . . 120.7 no
C2 C3 H3 . . 120.7 no
C3 C4 C5 . . 119.8(3) no
C3 C4 H4 . . 120.1 no
C5 C4 H4 . . 120.1 no
N1 C5 C4 . . 121.2(3) no
N1 C5 C6 . . 115.5(2) no
C4 C5 C6 . . 123.2(3) no
N2 C6 C7 . . 121.3(3) no
N2 C6 C5 . . 114.6(2) no
C7 C6 C5 . . 124.1(3) no
C8 C7 C6 . . 119.8(3) no
C8 C7 H7 . . 120.1 no
C6 C7 H7 . . 120.1 no
C9 C8 C7 . . 119.2(3) no
C9 C8 H8 . . 120.4 no
C7 C8 H8 . . 120.4 no
C8 C9 C10 . . 118.5(3) no
C8 C9 H9 . . 120.7 no
C10 C9 H9 . . 120.7 no
N2 C10 C9 . . 123.1(3) no
N2 C10 H10 . . 118.5 no
C9 C10 H10 . . 118.5 no
C12 C11 C16 . . 119.3(3) no
C12 C11 C17 . . 120.6(3) no
C16 C11 C17 . . 120.0(3) no
C11 C12 C13 . . 121.8(3) no
C11 C12 H12 . . 119.1 no
C13 C12 H12 . . 119.1 no
C14 C13 C12 . . 119.0(2) no
C14 C13 C18 . . 121.2(2) no
C12 C13 C18 . . 119.8(2) no
C13 C14 C15 . . 118.6(3) no
C13 C14 H14 . . 120.7 no
C15 C14 H14 . . 120.7 no
C16 C15 C14 . . 123.3(3) no
C16 C15 N3 . . 118.3(3) no
C14 C15 N3 . . 118.3(3) no
C15 C16 C11 . . 118.0(3) no
C15 C16 H16 . . 121.0 no
C11 C16 H16 . . 121.0 no
O2 C17 O1 . . 121.3(3) no
O2 C17 C11 . . 119.3(3) no
O1 C17 C11 . . 119.4(3) no
O3 C18 O4 . . 123.7(3) no
O3 C18 C13 . . 119.4(3) no
O4 C18 C13 . . 116.9(2) no
N4 C19 C20 . . 122.4(3) no
N4 C19 H19 . . 118.8 no
C20 C19 H19 . . 118.8 no
C21 C20 C19 . . 118.3(3) no
C21 C20 H20 . . 120.9 no
C19 C20 H20 . . 120.9 no
C22 C21 C20 . . 120.0(3) no
C22 C21 H21 . . 120.0 no
C20 C21 H21 . . 120.0 no
C21 C22 C23 . . 119.3(3) no
C21 C22 H22 . . 120.3 no
C23 C22 H22 . . 120.3 no
N4 C23 C22 . . 120.8(3) no
N4 C23 C24 . . 115.8(2) no
C22 C23 C24 . . 123.4(3) no
N5 C24 C25 . . 121.0(3) no
N5 C24 C23 . . 114.8(2) no
C25 C24 C23 . . 124.3(3) no
C26 C25 C24 . . 119.5(3) no
C26 C25 H25 . . 120.3 no
C24 C25 H25 . . 120.3 no
C27 C26 C25 . . 119.5(3) no
C27 C26 H26 . . 120.2 no
C25 C26 H26 . . 120.2 no
C26 C27 C28 . . 118.5(3) no
C26 C27 H27 . . 120.7 no
C28 C27 H27 . . 120.7 no
N5 C28 C27 . . 122.7(3) no
N5 C28 H28 . . 118.7 no
C27 C28 H28 . . 118.7 no
C34 C29 C30 . . 119.8(3) no
C34 C29 C35 . . 119.8(3) no
C30 C29 C35 . . 120.4(3) no
C31 C30 C29 . . 117.8(3) no
C31 C30 H30 . . 121.1 no
C29 C30 H30 . . 121.1 no
C30 C31 C32 . . 123.5(3) no
C30 C31 N6 . . 118.5(3) no
C32 C31 N6 . . 118.1(3) no
C33 C32 C31 . . 118.6(3) no
C33 C32 H32 . . 120.7 no
C31 C32 H32 . . 120.7 no
C32 C33 C34 . . 119.1(3) no
C32 C33 C36 . . 121.2(3) no
C34 C33 C36 . . 119.8(3) no
C29 C34 C33 . . 121.3(3) no
C29 C34 H34 . . 119.4 no
C33 C34 H34 . . 119.4 no
O8 C35 O7 . . 121.2(3) no
O8 C35 C29 . . 118.9(3) no
O7 C35 C29 . . 119.8(3) no
O9 C36 O10 . . 124.2(3) no
O9 C36 C33 . . 119.7(3) no
O10 C36 C33 . . 116.1(3) no
C1 N1 C5 . . 118.4(3) no
C1 N1 Co1 . . 124.9(2) no
C5 N1 Co1 . . 116.60(18) no
C10 N2 C6 . . 118.1(2) no
C10 N2 Co1 . . 126.38(19) no
C6 N2 Co1 . . 115.48(18) no
O6 N3 O5 . . 122.9(3) no
O6 N3 C15 . . 118.2(3) no
O5 N3 C15 . . 118.9(3) no
C19 N4 C23 . . 119.2(3) no
C19 N4 Co2 . . 124.7(2) no
C23 N4 Co2 . . 115.93(19) no
C28 N5 C24 . . 118.8(3) no
C28 N5 Co2 . . 125.7(2) no
C24 N5 Co2 . . 115.54(19) no
O11 N6 O12 . . 123.6(3) no
O11 N6 C31 . . 118.2(3) no
O12 N6 C31 . . 118.2(3) no
C17 O1 Co1 . . 88.4(2) no
C17 O2 Co1 . . 92.18(19) no
C18 O4 Co1 . 1_655 116.08(18) no
C35 O7 Co2 . . 87.20(19) no
C35 O8 Co2 . . 93.42(18) no
C36 O10 Co2 . 1_455 118.16(19) no
Co1 O13W H13A . . 118(2) no
Co1 O13W H13B . . 110(3) no
H13A O13W H13B . . 108.9(16) no
Co2 O14W H14B . . 113(2) no
Co2 O14W H14C . . 113(3) no
H14B O14W H14C . . 110.1(17) no
H15A O15W H15B . . 124.9 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 N1 . 2.069(2) yes
Co1 N2 . 2.108(2) yes
Co1 O1 . 2.276(2) yes
Co1 O2 . 2.199(2) yes
Co1 O4 1_455 2.048(2) yes
Co1 O13W . 2.135(2) yes
Co2 N4 . 2.077(2) yes
Co2 N5 . 2.114(2) yes
Co2 O7 . 2.307(2) yes
Co2 O8 . 2.176(2) yes
Co2 O10 1_655 2.040(2) yes
Co2 O14W . 2.115(2) yes
C1 N1 . 1.340(4) no
C1 C2 . 1.366(5) no
C1 H1 . 0.9300 no
C2 C3 . 1.374(5) no
C2 H2 . 0.9300 no
C3 C4 . 1.371(5) no
C3 H3 . 0.9300 no
C4 C5 . 1.383(4) no
C4 H4 . 0.9300 no
C5 N1 . 1.342(3) no
C5 C6 . 1.483(4) no
C6 N2 . 1.350(3) no
C6 C7 . 1.375(4) no
C7 C8 . 1.372(4) no
C7 H7 . 0.9300 no
C8 C9 . 1.371(4) no
C8 H8 . 0.9300 no
C9 C10 . 1.373(4) no
C9 H9 . 0.9300 no
C10 N2 . 1.337(3) no
C10 H10 . 0.9300 no
C11 C12 . 1.387(4) no
C11 C16 . 1.389(4) no
C11 C17 . 1.509(4) no
C12 C13 . 1.390(4) no
C12 H12 . 0.9300 no
C13 C14 . 1.380(4) no
C13 C18 . 1.513(4) no
C14 C15 . 1.380(4) no
C14 H14 . 0.9300 no
C15 C16 . 1.379(4) no
C15 N3 . 1.469(4) no
C16 H16 . 0.9300 no
C17 O2 . 1.241(4) no
C17 O1 . 1.249(4) no
C18 O3 . 1.218(3) no
C18 O4 . 1.271(3) no
C19 N4 . 1.341(4) no
C19 C20 . 1.381(4) no
C19 H19 . 0.9300 no
C20 C21 . 1.380(5) no
C20 H20 . 0.9300 no
C21 C22 . 1.370(5) no
C21 H21 . 0.9300 no
C22 C23 . 1.391(4) no
C22 H22 . 0.9300 no
C23 N4 . 1.354(4) no
C23 C24 . 1.476(4) no
C24 N5 . 1.349(3) no
C24 C25 . 1.388(4) no
C25 C26 . 1.372(5) no
C25 H25 . 0.9300 no
C26 C27 . 1.370(5) no
C26 H26 . 0.9300 no
C27 C28 . 1.381(4) no
C27 H27 . 0.9300 no
C28 N5 . 1.336(4) no
C28 H28 . 0.9300 no
C29 C34 . 1.387(4) no
C29 C30 . 1.391(4) no
C29 C35 . 1.506(4) no
C30 C31 . 1.373(4) no
C30 H30 . 0.9300 no
C31 C32 . 1.383(4) no
C31 N6 . 1.470(4) no
C32 C33 . 1.382(4) no
C32 H32 . 0.9300 no
C33 C34 . 1.394(4) no
C33 C36 . 1.514(4) no
C34 H34 . 0.9300 no
C35 O8 . 1.245(4) no
C35 O7 . 1.251(4) no
C36 O9 . 1.220(4) no
C36 O10 . 1.278(3) no
N3 O6 . 1.201(4) no
N3 O5 . 1.210(4) no
N6 O11 . 1.214(4) no
N6 O12 . 1.222(3) no
O4 Co1 1_655 2.0480(19) no
O10 Co2 1_455 2.040(2) no
O13W H13A . 0.853(10) no
O13W H13B . 0.850(10) no
O14W H14B . 0.842(10) no
O14W H14C . 0.849(10) no
O15W H15A . 0.8556 no
O15W H15B . 0.8498 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
O13W H13A O7 . 0.853(10) 1.99(2) 2.741(3) 147(3) yes
O13W H13B O10 1_655 0.850(10) 1.98(2) 2.753(3) 151(3) yes
O14W H14B O1 . 0.842(10) 2.06(2) 2.769(3) 142(3) yes
O14W H14C O4 1_455 0.849(10) 1.923(18) 2.715(3) 155(3) yes
O15W H15A O2 2_655 0.86 2.28 2.833(12) 122.7 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_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 C3 . . -0.1(6) no
C1 C2 C3 C4 . . 1.7(6) no
C2 C3 C4 C5 . . -1.7(6) no
C3 C4 C5 N1 . . 0.3(5) no
C3 C4 C5 C6 . . 178.7(3) no
N1 C5 C6 N2 . . -0.1(4) no
C4 C5 C6 N2 . . -178.6(3) no
N1 C5 C6 C7 . . 178.6(3) no
C4 C5 C6 C7 . . 0.0(5) no
N2 C6 C7 C8 . . -0.7(4) no
C5 C6 C7 C8 . . -179.2(3) no
C6 C7 C8 C9 . . -0.1(5) no
C7 C8 C9 C10 . . 0.5(5) no
C8 C9 C10 N2 . . -0.1(5) no
C16 C11 C12 C13 . . -0.8(4) no
C17 C11 C12 C13 . . -178.1(2) no
C11 C12 C13 C14 . . 0.7(4) no
C11 C12 C13 C18 . . 179.7(2) no
C12 C13 C14 C15 . . 0.5(4) no
C18 C13 C14 C15 . . -178.5(3) no
C13 C14 C15 C16 . . -1.6(4) no
C13 C14 C15 N3 . . 175.6(3) no
C14 C15 C16 C11 . . 1.5(4) no
N3 C15 C16 C11 . . -175.8(3) no
C12 C11 C16 C15 . . -0.3(4) no
C17 C11 C16 C15 . . 177.0(3) no
C12 C11 C17 O2 . . 2.6(4) no
C16 C11 C17 O2 . . -174.7(3) no
C12 C11 C17 O1 . . -179.1(3) no
C16 C11 C17 O1 . . 3.7(4) no
C14 C13 C18 O3 . . 178.7(3) no
C12 C13 C18 O3 . . -0.3(4) no
C14 C13 C18 O4 . . -2.9(4) no
C12 C13 C18 O4 . . 178.1(2) no
N4 C19 C20 C21 . . 0.1(5) no
C19 C20 C21 C22 . . -1.0(5) no
C20 C21 C22 C23 . . 1.5(5) no
C21 C22 C23 N4 . . -1.2(4) no
C21 C22 C23 C24 . . 179.2(3) no
N4 C23 C24 N5 . . -3.3(4) no
C22 C23 C24 N5 . . 176.3(3) no
N4 C23 C24 C25 . . 177.0(3) no
C22 C23 C24 C25 . . -3.3(4) no
N5 C24 C25 C26 . . 0.7(5) no
C23 C24 C25 C26 . . -179.6(3) no
C24 C25 C26 C27 . . 0.6(5) no
C25 C26 C27 C28 . . -1.6(5) no
C26 C27 C28 N5 . . 1.4(5) no
C34 C29 C30 C31 . . 0.6(4) no
C35 C29 C30 C31 . . -178.4(2) no
C29 C30 C31 C32 . . -1.4(4) no
C29 C30 C31 N6 . . 178.4(3) no
C30 C31 C32 C33 . . 1.1(4) no
N6 C31 C32 C33 . . -178.7(2) no
C31 C32 C33 C34 . . 0.0(4) no
C31 C32 C33 C36 . . -179.6(3) no
C30 C29 C34 C33 . . 0.4(4) no
C35 C29 C34 C33 . . 179.4(2) no
C32 C33 C34 C29 . . -0.7(4) no
C36 C33 C34 C29 . . 178.9(2) no
C34 C29 C35 O8 . . 1.0(4) no
C30 C29 C35 O8 . . -180.0(3) no
C34 C29 C35 O7 . . -178.4(3) no
C30 C29 C35 O7 . . 0.7(4) no
C32 C33 C36 O9 . . -179.1(3) no
C34 C33 C36 O9 . . 1.3(4) no
C32 C33 C36 O10 . . 2.4(4) no
C34 C33 C36 O10 . . -177.2(2) no
C2 C1 N1 C5 . . -1.3(5) no
C2 C1 N1 Co1 . . -178.5(3) no
C4 C5 N1 C1 . . 1.3(5) no
C6 C5 N1 C1 . . -177.3(3) no
C4 C5 N1 Co1 . . 178.7(2) no
C6 C5 N1 Co1 . . 0.1(3) no
O4 Co1 N1 C1 1_455 . -99.7(3) no
N2 Co1 N1 C1 . . 177.1(3) no
O13W Co1 N1 C1 . . -8.6(3) no
O2 Co1 N1 C1 . . 81.6(3) no
O1 Co1 N1 C1 . . 88.8(3) no
O4 Co1 N1 C5 1_455 . 83.1(2) no
N2 Co1 N1 C5 . . -0.1(2) no
O13W Co1 N1 C5 . . 174.1(2) no
O2 Co1 N1 C5 . . -95.6(2) no
O1 Co1 N1 C5 . . -88.4(2) no
C9 C10 N2 C6 . . -0.7(4) no
C9 C10 N2 Co1 . . 179.1(2) no
C7 C6 N2 C10 . . 1.1(4) no
C5 C6 N2 C10 . . 179.8(2) no
C7 C6 N2 Co1 . . -178.7(2) no
C5 C6 N2 Co1 . . 0.0(3) no
O4 Co1 N2 C10 1_455 . 53.4(2) no
N1 Co1 N2 C10 . . -179.7(2) no
O13W Co1 N2 C10 . . 146.8(4) no
O2 Co1 N2 C10 . . -92.4(2) no
O1 Co1 N2 C10 . . -34.1(2) no
O4 Co1 N2 C6 1_455 . -126.81(19) no
N1 Co1 N2 C6 . . 0.07(19) no
O13W Co1 N2 C6 . . -33.5(6) no
O2 Co1 N2 C6 . . 87.3(2) no
O1 Co1 N2 C6 . . 145.66(19) no
C16 C15 N3 O6 . . -16.2(5) no
C14 C15 N3 O6 . . 166.4(4) no
C16 C15 N3 O5 . . 165.7(3) no
C14 C15 N3 O5 . . -11.7(5) no
C20 C19 N4 C23 . . 0.2(4) no
C20 C19 N4 Co2 . . 174.9(2) no
C22 C23 N4 C19 . . 0.3(4) no
C24 C23 N4 C19 . . 179.9(3) no
C22 C23 N4 Co2 . . -174.8(2) no
C24 C23 N4 Co2 . . 4.8(3) no
O10 Co2 N4 C19 1_655 . 99.1(2) no
N5 Co2 N4 C19 . . -178.4(2) no
O14W Co2 N4 C19 . . 7.3(2) no
O8 Co2 N4 C19 . . -83.1(2) no
O7 Co2 N4 C19 . . -93.6(3) no
O10 Co2 N4 C23 1_655 . -86.1(2) no
N5 Co2 N4 C23 . . -3.61(19) no
O14W Co2 N4 C23 . . -177.96(19) no
O8 Co2 N4 C23 . . 91.7(2) no
O7 Co2 N4 C23 . . 81.2(2) no
C27 C28 N5 C24 . . -0.1(4) no
C27 C28 N5 Co2 . . 179.0(2) no
C25 C24 N5 C28 . . -0.9(4) no
C23 C24 N5 C28 . . 179.4(2) no
C25 C24 N5 Co2 . . 179.9(2) no
C23 C24 N5 Co2 . . 0.2(3) no
O10 Co2 N5 C28 1_655 . -51.1(2) no
N4 Co2 N5 C28 . . -177.4(3) no
O8 Co2 N5 C28 . . 95.3(2) no
O7 Co2 N5 C28 . . 37.1(2) no
O10 Co2 N5 C24 1_655 . 128.0(2) no
N4 Co2 N5 C24 . . 1.76(19) no
O8 Co2 N5 C24 . . -85.6(2) no
O7 Co2 N5 C24 . . -143.82(19) no
C30 C31 N6 O11 . . -167.6(3) no
C32 C31 N6 O11 . . 12.1(5) no
C30 C31 N6 O12 . . 13.7(4) no
C32 C31 N6 O12 . . -166.5(3) no
O2 C17 O1 Co1 . . 3.9(3) no
C11 C17 O1 Co1 . . -174.4(2) no
O4 Co1 O1 C17 1_455 . 176.15(18) no
N1 Co1 O1 C17 . . -10.7(3) no
N2 Co1 O1 C17 . . -92.43(18) no
O13W Co1 O1 C17 . . 87.41(18) no
O2 Co1 O1 C17 . . -2.21(17) no
O1 C17 O2 Co1 . . -4.0(3) no
C11 C17 O2 Co1 . . 174.3(2) no
O4 Co1 O2 C17 1_455 . -0.6(3) no
N1 Co1 O2 C17 . . 177.52(19) no
N2 Co1 O2 C17 . . 99.90(19) no
O13W Co1 O2 C17 . . -89.05(19) no
O1 Co1 O2 C17 . . 2.23(17) no
O3 C18 O4 Co1 . 1_655 1.8(4) no
C13 C18 O4 Co1 . 1_655 -176.55(18) no
O8 C35 O7 Co2 . . -4.4(3) no
C29 C35 O7 Co2 . . 175.0(2) no
O10 Co2 O7 C35 1_655 . -175.39(17) no
N4 Co2 O7 C35 . . 14.9(3) no
N5 Co2 O7 C35 . . 93.71(17) no
O14W Co2 O7 C35 . . -86.88(17) no
O8 Co2 O7 C35 . . 2.53(16) no
O7 C35 O8 Co2 . . 4.6(3) no
C29 C35 O8 Co2 . . -174.7(2) no
O10 Co2 O8 C35 1_655 . 1.2(3) no
N4 Co2 O8 C35 . . -175.59(19) no
N5 Co2 O8 C35 . . -98.01(19) no
O14W Co2 O8 C35 . . 89.41(18) no
O7 Co2 O8 C35 . . -2.54(17) no
O9 C36 O10 Co2 . 1_455 -4.2(4) no
C33 C36 O10 Co2 . 1_455 174.28(17) no
