#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/82/2018288.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_2018288
loop_
_publ_author_name
'Atria, Ana María'
'Corsini, Gino'
'Garland, Maria Teresa'
'Baggio, Ricardo'
_publ_section_title
;
 Poly[4,4'-(propane-1,3-diyl)dipyridinium
 bis{tetraaquabis(μ₂-5-carboxybenzene-1,2,4-tricarboxylato)bis[μ₂-1,3-bis(4-pyridyl)propane]dicobalt(II)}
 pentahydrate]
;
_journal_coeditor_code           GG3260
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m367
_journal_page_last               m370
_journal_paper_doi               10.1107/S0108270111043551
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'(C13 H16 N2) [Co (C10 H3 O8) (C13 H14 N2) (H2 O)2], 5H2 O'
_chemical_formula_moiety
'C13 H16 N2 2+, 2(C23 H21 Co N2 O10 -), 5(H2 O)'
_chemical_formula_sum            'C59 H68 Co2 N6 O25'
_chemical_formula_weight         1379.05
_chemical_name_systematic
;
Poly[4,4'-(propane-1,3-diyl)dipyridinium
bis{tetraaquabis(μ₂-benzene-1,2,4,5-tetracarboxylato)bis[μ₂-1,3-
bis(4-pyridyl)propane]dicobalt(II)} pentahydrate]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/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                 96.421(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.068(4)
_cell_length_b                   9.346(2)
_cell_length_c                   18.209(4)
_cell_measurement_reflns_used    8234
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.10
_cell_volume                     3055.5(12)
_computing_cell_refinement       'SAINT-NT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24669
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-NT; Bruker, 2002)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.458
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         6749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0636P)²+1.2623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                5280
_reflns_number_total             6749
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gg3260.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2018288
_cod_database_fobs_code          2018288
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
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 0.5000 0.5000 0.5000 0.01704(11) Uani d S 1 2 . .
Co Co2 0.5000 0.5000 1.0000 0.01864(11) Uani d S 1 2 . .
C C11 0.48876(11) 0.9303(2) 0.80253(11) 0.0179(4) Uani d . 1 1 . .
C C21 0.51798(12) 0.9948(2) 0.74278(11) 0.0189(4) Uani d . 1 1 . .
H H21 0.5147 1.0958 0.7373 0.023 Uiso calc R 1 1 . .
C C31 0.55188(11) 0.9152(2) 0.69085(11) 0.0180(4) Uani d . 1 1 . .
C C41 0.55714(10) 0.7659(2) 0.69914(10) 0.0169(4) Uani d . 1 1 . .
C C51 0.53088(11) 0.7028(2) 0.76060(10) 0.0182(4) Uani d . 1 1 . .
H H51 0.5371 0.6027 0.7679 0.022 Uiso calc R 1 1 . .
C C61 0.49583(10) 0.7817(2) 0.81157(10) 0.0170(4) Uani d . 1 1 . .
C C71 0.45052(11) 1.0234(2) 0.85379(11) 0.0188(4) Uani d . 1 1 . .
C C81 0.58081(11) 0.9933(2) 0.62667(12) 0.0204(4) Uani d . 1 1 . .
C C91 0.57758(11) 0.6627(2) 0.64005(10) 0.0167(4) Uani d . 1 1 . .
C C101 0.46370(11) 0.6936(2) 0.87045(11) 0.0180(4) Uani d . 1 1 . .
O O11 0.43006(9) 0.95596(17) 0.91189(9) 0.0275(4) Uani d . 1 1 . .
H H11O 0.412(2) 1.019(4) 0.940(2) 0.072(11) Uiso d . 1 1 . .
O O21 0.43995(10) 1.15004(16) 0.84260(8) 0.0303(4) Uani d . 1 1 . .
O O31 0.55778(10) 1.11596(17) 0.61300(10) 0.0386(4) Uani d . 1 1 . .
O O41 0.62654(8) 0.92567(16) 0.59127(8) 0.0261(3) Uani d . 1 1 . .
O O51 0.52941(8) 0.65433(15) 0.58418(7) 0.0205(3) Uani d . 1 1 . .
O O61 0.63449(8) 0.58587(15) 0.65347(8) 0.0231(3) Uani d . 1 1 . .
O O71 0.40241(8) 0.63738(16) 0.85238(8) 0.0252(3) Uani d . 1 1 . .
O O81 0.50545(8) 0.67515(15) 0.93073(7) 0.0211(3) Uani d . 1 1 . .
N N12 0.42304(10) 0.40110(19) 0.56384(9) 0.0219(4) Uani d . 1 1 . .
C C12 0.35708(12) 0.3509(2) 0.53401(12) 0.0267(5) Uani d . 1 1 . .
H H12 0.3418 0.3702 0.4834 0.032 Uiso calc R 1 1 . .
C C22 0.30992(13) 0.2720(3) 0.57354(12) 0.0295(5) Uani d . 1 1 . .
H H22 0.2631 0.2401 0.5504 0.035 Uiso calc R 1 1 . .
C C32 0.33181(12) 0.2400(2) 0.64724(12) 0.0249(5) Uani d . 1 1 . .
C C42 0.39948(12) 0.2965(2) 0.67882(12) 0.0245(5) Uani d . 1 1 . .
H H42 0.4155 0.2810 0.7297 0.029 Uiso calc R 1 1 . .
C C52 0.44278(12) 0.3745(2) 0.63604(11) 0.0244(5) Uani d . 1 1 . .
H H52 0.4888 0.4115 0.6585 0.029 Uiso calc R 1 1 . .
C C62 0.28542(13) 0.1503(2) 0.69342(13) 0.0285(5) Uani d . 1 1 . .
H H62A 0.3172 0.0760 0.7197 0.034 Uiso calc R 1 1 . .
H H62B 0.2457 0.1016 0.6608 0.034 Uiso calc R 1 1 . .
C C72 0.2500 0.2426(3) 0.7500 0.0264(7) Uani d S 1 2 . .
H H72 0.2116 0.3049 0.7233 0.032 Uiso d R 1 1 . .
N N13 0.58874(10) 0.4057(2) 0.94744(10) 0.0267(4) Uani d . 1 1 A .
C C13 0.64402(14) 0.4857(3) 0.92498(15) 0.0394(6) Uani d . 1 1 . .
H H13 0.6470 0.5838 0.9387 0.047 Uiso calc R 1 1 . .
C C23 0.69665(16) 0.4311(4) 0.88271(16) 0.0536(8) Uani d . 1 1 A .
H H23 0.7349 0.4913 0.8684 0.064 Uiso calc R 1 1 . .
C C33 0.69341(17) 0.2887(4) 0.86127(15) 0.0578(9) Uani d . 1 1 . .
C C43 0.63620(16) 0.2066(3) 0.88507(14) 0.0476(7) Uani d . 1 1 A .
H H43 0.6313 0.1087 0.8713 0.057 Uiso calc R 1 1 . .
C C53 0.58662(14) 0.2673(3) 0.92862(13) 0.0333(5) Uani d . 1 1 . .
H H53 0.5495 0.2082 0.9459 0.040 Uiso calc R 1 1 A .
C C63A 0.7470(5) 0.1788(8) 0.8258(4) 0.068(2) Uani d P 0.50 1 A -1
H H63A 0.7824 0.1360 0.8651 0.082 Uiso d PR 0.50 1 A -1
H H63B 0.7172 0.1007 0.8005 0.082 Uiso d PR 0.50 1 A -1
C C73A 0.7900(4) 0.2585(8) 0.7702(3) 0.066(2) Uani d P 0.50 1 A -1
H H64C 0.8430 0.2835 0.7836 0.079 Uiso d PR 0.50 1 A -1
H H64D 0.7706 0.2594 0.7171 0.079 Uiso d PR 0.50 1 A -1
C C63B 0.7545(3) 0.2613(8) 0.8086(3) 0.0466(15) Uani d P 0.50 1 A -1
H H63C 0.7951 0.2572 0.8499 0.056 Uiso d PR 0.50 1 A -1
H H63D 0.7404 0.1595 0.8011 0.056 Uiso d PR 0.50 1 A -1
N N14 0.33837(10) 0.91781(19) 0.51918(10) 0.0225(4) Uani d . 1 1 . .
H H14N 0.3508(16) 0.977(3) 0.4789(16) 0.049(8) Uiso d . 1 1 . .
C C14 0.26605(12) 0.8888(2) 0.52268(12) 0.0272(5) Uani d . 1 1 . .
H H14 0.2293 0.9314 0.4881 0.033 Uiso calc R 1 1 . .
C C24 0.24461(12) 0.7982(2) 0.57579(12) 0.0261(5) Uani d . 1 1 . .
H H24 0.1933 0.7778 0.5776 0.031 Uiso calc R 1 1 . .
C C34 0.29807(11) 0.7362(2) 0.62699(11) 0.0196(4) Uani d . 1 1 . .
C C44 0.37223(12) 0.7688(3) 0.62167(12) 0.0280(5) Uani d . 1 1 . .
H H44 0.4102 0.7291 0.6560 0.034 Uiso calc R 1 1 . .
C C54 0.39095(12) 0.8588(3) 0.56664(12) 0.0286(5) Uani d . 1 1 . .
H H54 0.4419 0.8788 0.5626 0.034 Uiso calc R 1 1 . .
C C64 0.27622(11) 0.6424(2) 0.68812(11) 0.0211(4) Uani d . 1 1 . .
H H64A 0.3194 0.5836 0.7081 0.025 Uiso calc R 1 1 . .
H H64B 0.2357 0.5770 0.6683 0.025 Uiso calc R 1 1 . .
C C74 0.2500 0.7334(3) 0.7500 0.0195(6) Uani d S 1 2 . .
H H74 0.2086 0.7958 0.7291 0.023 Uiso d R 1 1 . .
O O1W 0.58851(9) 0.37203(18) 0.55185(8) 0.0225(3) Uani d . 1 1 . .
H H1WA 0.5811(15) 0.289(3) 0.5697(15) 0.042(8) Uiso d . 1 1 . .
H H1WB 0.6096(17) 0.423(4) 0.5848(18) 0.052(9) Uiso d . 1 1 . .
O O2W 0.41393(9) 0.39625(19) 0.92896(9) 0.0249(3) Uani d . 1 1 . .
H H2WA 0.4003(19) 0.463(4) 0.8990(19) 0.060(10) Uiso d . 1 1 . .
H H2WB 0.4199(18) 0.328(4) 0.9049(18) 0.055(10) Uiso d . 1 1 . .
O O3W 0.89175(11) 0.88639(18) 0.52078(9) 0.0314(4) Uani d . 1 1 . .
H H3WA 0.9245(17) 0.822(3) 0.5367(16) 0.049(9) Uiso d . 1 1 . .
H H3WB 0.8595(18) 0.876(3) 0.5461(17) 0.054(10) Uiso d . 1 1 . .
O O4W 0.77770(12) 0.8425(3) 0.61098(14) 0.0554(6) Uani d . 1 1 . .
H H4WA 0.781(2) 0.821(4) 0.653(2) 0.083(14) Uiso d . 1 1 . .
H H4WB 0.7302(19) 0.860(3) 0.6073(17) 0.054(9) Uiso d . 1 1 . .
O O5W 0.7500 0.7177(3) 0.7500 0.0312(5) Uani d S 1 2 . .
H H5W 0.7834(17) 0.672(3) 0.7726(18) 0.058(10) Uiso d . 1 1 . .
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
N12 Co1 N12 . 3_666 180.0
N12 Co1 O51 . . 91.53(6)
N12 Co1 O51 3_666 . 88.47(6)
N12 Co1 O51 . 3_666 88.47(6)
N12 Co1 O51 3_666 3_666 91.53(6)
O51 Co1 O51 . 3_666 180.0
N12 Co1 O1W . 3_666 88.96(6)
N12 Co1 O1W 3_666 3_666 91.04(6)
O51 Co1 O1W . 3_666 93.06(6)
O51 Co1 O1W 3_666 3_666 86.94(6)
N12 Co1 O1W . . 91.04(6)
N12 Co1 O1W 3_666 . 88.96(6)
O51 Co1 O1W . . 86.94(6)
O51 Co1 O1W 3_666 . 93.06(6)
O1W Co1 O1W 3_666 . 180.00(8)
O81 Co2 O81 . 3_667 180.0000(10)
O81 Co2 O2W . . 94.05(6)
O81 Co2 O2W 3_667 . 85.95(6)
O81 Co2 O2W . 3_667 85.95(6)
O81 Co2 O2W 3_667 3_667 94.05(6)
O2W Co2 O2W . 3_667 180.0000(10)
O81 Co2 N13 . . 87.95(6)
O81 Co2 N13 3_667 . 92.05(6)
O2W Co2 N13 . . 94.19(7)
O2W Co2 N13 3_667 . 85.81(7)
O81 Co2 N13 . 3_667 92.05(6)
O81 Co2 N13 3_667 3_667 87.95(6)
O2W Co2 N13 . 3_667 85.81(7)
O2W Co2 N13 3_667 3_667 94.19(7)
C21 C11 C61 . . 118.75(18)
C21 C11 C71 . . 118.32(18)
C61 C11 C71 . . 122.93(17)
C31 C21 C11 . . 121.97(18)
C31 C21 H21 . . 119.0
C11 C21 H21 . . 119.0
C21 C31 C41 . . 119.03(18)
C21 C31 C81 . . 118.66(17)
C41 C31 C81 . . 122.31(18)
C51 C41 C31 . . 118.74(18)
C51 C41 C91 . . 115.54(17)
C31 C41 C91 . . 124.92(17)
C61 C51 C41 . . 122.18(18)
C61 C51 H51 . . 118.9
C41 C51 H51 . . 118.9
C51 C61 C11 . . 119.22(18)
C51 C61 C101 . . 114.99(17)
C11 C61 C101 . . 125.66(17)
O21 C71 O11 . . 123.24(19)
O21 C71 C11 . . 122.45(18)
O11 C71 C11 . . 114.31(17)
O31 C81 O41 . . 125.62(19)
O31 C81 C31 . . 117.62(18)
O41 C81 C31 . . 116.76(17)
O61 C91 O51 . . 126.58(18)
O61 C91 C41 . . 118.90(17)
O51 C91 C41 . . 114.11(17)
O71 C101 O81 . . 126.78(18)
O71 C101 C61 . . 116.39(17)
O81 C101 C61 . . 116.52(17)
C71 O11 H11O . . 108(2)
C91 O51 Co1 . . 135.64(13)
C101 O81 Co2 . . 124.58(13)
C12 N12 C52 . . 117.30(18)
C12 N12 Co1 . . 122.60(14)
C52 N12 Co1 . . 119.81(14)
N12 C12 C22 . . 123.1(2)
N12 C12 H12 . . 118.4
C22 C12 H12 . . 118.4
C12 C22 C32 . . 119.4(2)
C12 C22 H22 . . 120.3
C32 C22 H22 . . 120.3
C22 C32 C42 . . 117.3(2)
C22 C32 C62 . . 122.9(2)
C42 C32 C62 . . 119.8(2)
C52 C42 C32 . . 119.7(2)
C52 C42 H42 . . 120.2
C32 C42 H42 . . 120.2
N12 C52 C42 . . 123.1(2)
N12 C52 H52 . . 118.4
C42 C52 H52 . . 118.4
C32 C62 C72 . . 111.18(19)
C32 C62 H62A . . 109.4
C72 C62 H62A . . 109.4
C32 C62 H62B . . 109.4
C72 C62 H62B . . 109.4
H62A C62 H62B . . 108.0
C62 C72 C62 . 2_556 111.7(3)
C62 C72 H72 . . 108.8
C62 C72 H72 2_556 . 109.7
C53 N13 C13 . . 117.4(2)
C53 N13 Co2 . . 120.65(16)
C13 N13 Co2 . . 121.58(16)
N13 C13 C23 . . 122.8(3)
N13 C13 H13 . . 118.6
C23 C13 H13 . . 118.6
C13 C23 C33 . . 120.0(3)
C13 C23 H23 . . 120.0
C33 C23 H23 . . 120.0
C23 C33 C43 . . 116.8(3)
C23 C33 C63B . . 108.7(4)
C43 C33 C63B . . 134.4(4)
C23 C33 C63A . . 136.3(4)
C43 C33 C63A . . 106.0(4)
C53 C43 C33 . . 120.2(3)
C53 C43 H43 . . 119.9
C33 C43 H43 . . 119.9
N13 C53 C43 . . 122.8(3)
N13 C53 H53 . . 118.6
C43 C53 H53 . . 118.6
C54 N14 C14 . . 120.89(19)
C54 N14 H14N . . 121.4(18)
C14 N14 H14N . . 117.5(18)
N14 C14 C24 . . 120.7(2)
N14 C14 H14 . . 119.7
C24 C14 H14 . . 119.7
C14 C24 C34 . . 119.9(2)
C14 C24 H24 . . 120.0
C34 C24 H24 . . 120.0
C44 C34 C24 . . 117.70(19)
C44 C34 C64 . . 121.01(18)
C24 C34 C64 . . 121.23(18)
C54 C44 C34 . . 120.1(2)
C54 C44 H44 . . 119.9
C34 C44 H44 . . 119.9
N14 C54 C44 . . 120.6(2)
N14 C54 H54 . . 119.7
C44 C54 H54 . . 119.7
C34 C64 C74 . . 110.51(17)
C34 C64 H64A . . 109.5
C74 C64 H64A . . 109.5
C34 C64 H64B . . 109.5
C74 C64 H64B . . 109.5
H64A C64 H64B . . 108.1
C64 C74 C64 . 2_556 112.4(2)
C64 C74 H74 . . 109.1
C64 C74 H74 2_556 . 109.1
Co1 O1W H1WA . . 122.3(19)
Co1 O1W H1WB . . 105(2)
H1WA O1W H1WB . . 109(3)
Co2 O2W H2WA . . 101(2)
Co2 O2W H2WB . . 125(2)
H2WA O2W H2WB . . 106(3)
H3WA O3W H3WB . . 104(3)
H4WA O4W H4WB . . 95(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 N12 . 2.1215(17)
Co1 N12 3_666 2.1215(17)
Co1 O51 . 2.1285(14)
Co1 O51 3_666 2.1285(14)
Co1 O1W 3_666 2.1312(15)
Co1 O1W . 2.1312(15)
Co2 O81 . 2.0755(14)
Co2 O81 3_667 2.0755(14)
Co2 O2W . 2.1406(16)
Co2 O2W 3_667 2.1406(16)
Co2 N13 . 2.1463(19)
Co2 N13 3_667 2.1463(19)
C11 C21 . 1.398(3)
C11 C61 . 1.403(3)
C11 C71 . 1.500(3)
C21 C31 . 1.397(3)
C21 H21 . 0.9500
C31 C41 . 1.406(3)
C31 C81 . 1.519(3)
C41 C51 . 1.394(3)
C41 C91 . 1.521(3)
C51 C61 . 1.392(3)
C51 H51 . 0.9500
C61 C101 . 1.518(3)
C71 O21 . 1.212(2)
C71 O11 . 1.319(2)
C81 O31 . 1.235(2)
C81 O41 . 1.272(3)
C91 O61 . 1.256(2)
C91 O51 . 1.265(2)
C101 O71 . 1.237(2)
C101 O81 . 1.272(2)
O11 H11O . 0.87(4)
N12 C12 . 1.338(3)
N12 C52 . 1.346(3)
C12 C22 . 1.388(3)
C12 H12 . 0.9500
C22 C32 . 1.388(3)
C22 H22 . 0.9500
C32 C42 . 1.395(3)
C32 C62 . 1.507(3)
C42 C52 . 1.374(3)
C42 H42 . 0.9500
C52 H52 . 0.9500
C62 C72 . 1.537(3)
C62 H62A . 0.9900
C62 H62B . 0.9900
C72 C62 2_556 1.537(3)
C72 H72 . 0.9899
N13 C53 . 1.337(3)
N13 C13 . 1.347(3)
C13 C23 . 1.386(4)
C13 H13 . 0.9500
C23 C33 . 1.386(5)
C23 H23 . 0.9500
C33 C43 . 1.395(5)
C33 C63B . 1.563(6)
C33 C63A . 1.597(8)
C43 C53 . 1.383(4)
C43 H43 . 0.9500
C53 H53 . 0.9500
C63A C73A . 1.536(8)
C63A H63A . 0.9900
C63A H63B . 0.9900
C73A C63B 2_656 1.565(9)
C63B C33 . 1.563(8)
C73A H64C . 0.9900
C73A H64D . 0.9900
C63B H63C . 0.9900
C63B H63D . 0.9900
N14 C54 . 1.330(3)
N14 C14 . 1.343(3)
N14 H14N . 0.96(3)
C14 C24 . 1.374(3)
C14 H14 . 0.9500
C24 C34 . 1.392(3)
C24 H24 . 0.9500
C34 C44 . 1.388(3)
C34 C64 . 1.503(3)
C44 C54 . 1.379(3)
C44 H44 . 0.9500
C54 H54 . 0.9500
C64 C74 . 1.529(3)
C64 H64A . 0.9900
C64 H64B . 0.9900
C74 C64 2_556 1.529(3)
C74 H74 . 0.9901
O1W H1WA . 0.86(3)
O1W H1WB . 0.82(3)
O2W H2WA . 0.85(4)
O2W H2WB . 0.78(3)
O3W H3WA . 0.87(3)
O3W H3WB . 0.79(3)
O4W H4WA . 0.79(4)
O4W H4WB . 0.87(3)
O5W H5W . 0.81(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
O11 H11O O3W 4_576 0.87(4) 1.79(4) 2.625(2) 161(3)
N14 H14N O41 3_676 0.96(3) 1.66(3) 2.621(2) 178(3)
O1W H1WA O31 1_545 0.86(3) 1.87(3) 2.723(2) 175(3)
O1W H1WB O61 . 0.82(3) 1.99(3) 2.786(2) 162(3)
O2W H2WA O71 . 0.85(4) 1.84(4) 2.646(2) 158(3)
O2W H2WB O21 1_545 0.78(3) 2.07(4) 2.855(2) 178(3)
O3W H3WA O81 2_656 0.87(3) 1.91(3) 2.786(2) 178(3)
O3W H3WB O4W . 0.79(3) 2.02(3) 2.805(3) 178(3)
O4W H4WA O5W . 0.79(4) 2.14(4) 2.882(2) 157(4)
O4W H4WB O41 . 0.87(3) 1.96(3) 2.824(3) 172(3)
O5W H5W O61 2_656 0.81(3) 2.05(3) 2.8535(19) 169(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
C61 C11 C21 C31 . . 1.9(3)
C71 C11 C21 C31 . . -177.49(18)
C11 C21 C31 C41 . . -0.4(3)
C11 C21 C31 C81 . . 178.78(18)
C21 C31 C41 C51 . . -2.5(3)
C81 C31 C41 C51 . . 178.44(18)
C21 C31 C41 C91 . . 166.84(18)
C81 C31 C41 C91 . . -12.3(3)
C31 C41 C51 C61 . . 3.8(3)
C91 C41 C51 C61 . . -166.48(17)
C41 C51 C61 C11 . . -2.2(3)
C41 C51 C61 C101 . . 173.89(17)
C21 C11 C61 C51 . . -0.7(3)
C71 C11 C61 C51 . . 178.74(18)
C21 C11 C61 C101 . . -176.33(18)
C71 C11 C61 C101 . . 3.1(3)
C21 C11 C71 O21 . . 4.8(3)
C61 C11 C71 O21 . . -174.6(2)
C21 C11 C71 O11 . . -174.72(18)
C61 C11 C71 O11 . . 5.9(3)
C21 C31 C81 O31 . . -17.1(3)
C41 C31 C81 O31 . . 162.0(2)
C21 C31 C81 O41 . . 163.35(19)
C41 C31 C81 O41 . . -17.5(3)
C51 C41 C91 O61 . . -70.7(2)
C31 C41 C91 O61 . . 119.7(2)
C51 C41 C91 O51 . . 102.5(2)
C31 C41 C91 O51 . . -67.1(2)
C51 C61 C101 O71 . . -80.8(2)
C11 C61 C101 O71 . . 95.0(2)
C51 C61 C101 O81 . . 93.2(2)
C11 C61 C101 O81 . . -91.0(2)
O61 C91 O51 Co1 . . 15.8(3)
C41 C91 O51 Co1 . . -156.75(13)
N12 Co1 O51 C91 . . 90.11(18)
N12 Co1 O51 C91 3_666 . -89.89(18)
O1W Co1 O51 C91 3_666 . 179.15(18)
O1W Co1 O51 C91 . . -0.85(18)
O71 C101 O81 Co2 . . 21.1(3)
C61 C101 O81 Co2 . . -152.18(13)
O2W Co2 O81 C101 . . 2.34(16)
O2W Co2 O81 C101 3_667 . -177.66(16)
N13 Co2 O81 C101 . . 96.39(16)
N13 Co2 O81 C101 3_667 . -83.61(16)
O51 Co1 N12 C12 . . 141.03(17)
O51 Co1 N12 C12 3_666 . -38.97(17)
O1W Co1 N12 C12 3_666 . 48.00(17)
O1W Co1 N12 C12 . . -132.00(17)
O51 Co1 N12 C52 . . -45.38(16)
O51 Co1 N12 C52 3_666 . 134.62(16)
O1W Co1 N12 C52 3_666 . -138.41(16)
O1W Co1 N12 C52 . . 41.59(16)
C52 N12 C12 C22 . . -1.2(3)
Co1 N12 C12 C22 . . 172.53(17)
N12 C12 C22 C32 . . -1.3(4)
C12 C22 C32 C42 . . 3.3(3)
C12 C22 C32 C62 . . -177.6(2)
C22 C32 C42 C52 . . -2.9(3)
C62 C32 C42 C52 . . 178.0(2)
C12 N12 C52 C42 . . 1.6(3)
Co1 N12 C52 C42 . . -172.28(16)
C32 C42 C52 N12 . . 0.4(3)
C22 C32 C62 C72 . . -107.5(2)
C42 C32 C62 C72 . . 71.5(2)
C32 C62 C72 C62 . 2_556 -169.6(2)
O81 Co2 N13 C53 . . -136.85(17)
O81 Co2 N13 C53 3_667 . 43.15(17)
O2W Co2 N13 C53 . . -42.94(17)
O2W Co2 N13 C53 3_667 . 137.06(17)
O81 Co2 N13 C13 . . 35.79(19)
O81 Co2 N13 C13 3_667 . -144.21(19)
O2W Co2 N13 C13 . . 129.71(19)
O2W Co2 N13 C13 3_667 . -50.29(19)
C53 N13 C13 C23 . . 1.3(4)
Co2 N13 C13 C23 . . -171.6(2)
N13 C13 C23 C33 . . 0.5(4)
C13 C23 C33 C43 . . -0.8(4)
C13 C23 C33 C63B . . 174.8(3)
C13 C23 C33 C63A . . -167.8(5)
C23 C33 C43 C53 . . -0.7(4)
C13 N13 C53 C43 . . -2.9(3)
Co2 N13 C53 C43 . . 170.02(18)
C33 C43 C53 N13 . . 2.7(4)
C54 N14 C14 C24 . . 0.5(3)
N14 C14 C24 C34 . . 0.4(3)
C14 C24 C34 C44 . . -0.4(3)
C14 C24 C34 C64 . . 176.9(2)
C24 C34 C44 C54 . . -0.6(3)
C64 C34 C44 C54 . . -177.8(2)
C14 N14 C54 C44 . . -1.5(3)
C34 C44 C54 N14 . . 1.5(4)
C44 C34 C64 C74 . . 99.3(2)
C24 C34 C64 C74 . . -77.8(2)
C34 C64 C74 C64 . 2_556 177.37(19)
