#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:35:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179755 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/51/7005160.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7005160
loop_
_publ_author_name
'Manna, Subal Chandra'
'Zangrando, Ennio'
'Ribas, Joan'
'Ray Chaudhuri, Nirmalendu'
_publ_section_title
;
 Cobalt(II)-(dpyo)-dicarboxylate networks: unique H-bonded assembly and
 rare bridging mode of dpyo in one of them [dpyo = 4,4'-dipyridyl
 N,N'-dioxide].
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1383
_journal_page_last               1391
_journal_paper_doi               10.1039/b617278d
_journal_year                    2007
_chemical_formula_moiety
'C18 H16 Co N2 O8, (Co H12 O6 2+), (C8 H4 O4 2-), H2 O'
_chemical_formula_sum            'C26 H34 Co2 N2 O19'
_chemical_formula_weight         796.41
_chemical_name_common
;
catena-(mu-terephthalato)-(4,4'dipirydine-N,N'oxide)-
bis(aquo)cobalt(ii) hexa(aquo)cobalt(ii) terephthalate hydrate
;
_chemical_name_systematic
;
catena-(mu-terephthalato)-(4,4'dipirydine-N,N'oxide)-bis(aquo)cobalt(II)
hexa(aquo)cobalt(II) terephthalate hydrate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 111.043(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.885(2)
_cell_length_b                   45.200(9)
_cell_length_c                   7.484(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3120.9(12)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.70.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_k_min       -62
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17853
_diffrn_reflns_theta_full        29.63
_diffrn_reflns_theta_max         29.63
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.7410
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.038(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7134
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0421P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                5235
_reflns_number_total             7134
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b617278d.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7005160
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.13713(7) 0.500393(11) 0.41257(7) 0.03455(11) Uani 1 1 d . . .
O1W O -0.0814(4) 0.51216(8) 0.2848(4) 0.0517(8) Uani 1 1 d . . .
H11 H -0.116(6) 0.5184(12) 0.167(4) 0.078 Uiso 1 1 d D . .
H12 H -0.142(5) 0.5031(11) 0.328(9) 0.078 Uiso 1 1 d D . .
O2W O 0.3563(4) 0.49005(8) 0.5482(4) 0.0463(7) Uani 1 1 d . . .
H19 H 0.406(6) 0.5037(9) 0.522(8) 0.069 Uiso 1 1 d D . .
H20 H 0.402(6) 0.4842(12) 0.665(4) 0.069 Uiso 1 1 d D . .
C1 C -0.0072(5) 0.56420(9) 0.5840(7) 0.0473(10) Uani 1 1 d . . .
H1 H -0.0883 0.5520 0.5393 0.057 Uiso 1 1 calc R . .
C2 C -0.0229(5) 0.59456(9) 0.5741(7) 0.0468(10) Uani 1 1 d . . .
H2 H -0.1153 0.6027 0.5225 0.056 Uiso 1 1 calc R . .
C3 C 0.0966(5) 0.61312(8) 0.6396(6) 0.0406(10) Uani 1 1 d . . .
C4 C 0.2324(5) 0.59983(9) 0.7168(7) 0.0464(10) Uani 1 1 d . . .
H4 H 0.3150 0.6116 0.7639 0.056 Uiso 1 1 calc R . .
C5 C 0.2458(6) 0.56916(9) 0.7241(7) 0.0473(10) Uani 1 1 d . . .
H5 H 0.3368 0.5604 0.7736 0.057 Uiso 1 1 calc R . .
C6 C -0.0654(6) 0.68855(9) 0.4780(6) 0.0478(10) Uani 1 1 d . . .
H6 H -0.1459 0.6966 0.3829 0.057 Uiso 1 1 calc R . .
C7 C -0.0425(5) 0.65838(9) 0.4868(6) 0.0457(10) Uani 1 1 d . . .
H7 H -0.1084 0.6462 0.3967 0.055 Uiso 1 1 calc R . .
C8 C 0.0775(6) 0.64567(8) 0.6281(7) 0.0410(8) Uani 1 1 d . . .
C9 C 0.1735(5) 0.66502(9) 0.7550(6) 0.0465(10) Uani 1 1 d . . .
H9 H 0.2563 0.6576 0.8496 0.056 Uiso 1 1 calc R . .
C10 C 0.1479(6) 0.69511(9) 0.7429(7) 0.0495(11) Uani 1 1 d . . .
H10 H 0.2136 0.7077 0.8293 0.059 Uiso 1 1 calc R . .
C11 C 0.1212(5) 0.44896(7) 0.6543(6) 0.0343(8) Uani 1 1 d . . .
C12 C 0.1049(4) 0.41590(7) 0.6501(5) 0.0352(9) Uani 1 1 d . . .
C13 C -0.0229(5) 0.40244(9) 0.5399(6) 0.0437(10) Uani 1 1 d . . .
H13 H -0.1025 0.4138 0.4686 0.052 Uiso 1 1 calc R . .
C14 C -0.0317(5) 0.37169(9) 0.5364(6) 0.0456(10) Uani 1 1 d . . .
H14 H -0.1181 0.3625 0.4634 0.055 Uiso 1 1 calc R . .
C15 C 0.0862(5) 0.35467(7) 0.6399(6) 0.0389(8) Uani 1 1 d . . .
C16 C 0.2143(5) 0.36858(9) 0.7499(7) 0.0460(10) Uani 1 1 d . . .
H16 H 0.2949 0.3573 0.8184 0.055 Uiso 1 1 calc R . .
C17 C 0.2226(5) 0.39940(9) 0.7580(7) 0.0457(10) Uani 1 1 d . . .
H17 H 0.3071 0.4087 0.8359 0.055 Uiso 1 1 calc R . .
C18 C 0.0809(6) 0.32140(8) 0.6339(7) 0.0436(9) Uani 1 1 d . . .
C19 C 0.5669(5) 0.55243(9) 0.5123(6) 0.0428(9) Uani 1 1 d . . .
C20 C 0.5840(4) 0.57795(9) 0.3897(6) 0.0406(10) Uani 1 1 d . . .
C21 C 0.5925(5) 0.60688(9) 0.4572(6) 0.0423(9) Uani 1 1 d . . .
H21 H 0.5975 0.6103 0.5820 0.051 Uiso 1 1 calc R . .
C22 C 0.5937(5) 0.63045(9) 0.3411(6) 0.0429(10) Uani 1 1 d . . .
H22 H 0.5968 0.6497 0.3868 0.051 Uiso 1 1 calc R . .
C23 C 0.5902(5) 0.62565(8) 0.1552(6) 0.0409(9) Uani 1 1 d . . .
C24 C 0.5889(5) 0.59661(9) 0.0898(6) 0.0454(10) Uani 1 1 d . . .
H24 H 0.5904 0.5931 -0.0319 0.054 Uiso 1 1 calc R . .
C25 C 0.5856(5) 0.57305(9) 0.2068(6) 0.0438(9) Uani 1 1 d . . .
H25 H 0.5844 0.5538 0.1627 0.053 Uiso 1 1 calc R . .
C26 C 0.5841(5) 0.65142(9) 0.0258(6) 0.0436(9) Uani 1 1 d . . .
N1 N 0.1253(5) 0.55240(6) 0.6584(5) 0.0377(7) Uani 1 1 d . . .
N2 N 0.0295(4) 0.70637(7) 0.6080(5) 0.0441(9) Uani 1 1 d . . .
O1 O 0.1399(4) 0.52258(5) 0.6647(4) 0.0421(6) Uani 1 1 d . . .
O2 O 0.0020(4) 0.73550(6) 0.6005(5) 0.0556(8) Uani 1 1 d . . .
O3 O 0.0638(4) 0.46236(6) 0.4996(4) 0.0430(7) Uani 1 1 d . . .
O4 O 0.1934(3) 0.46072(6) 0.8123(4) 0.0424(7) Uani 1 1 d . . .
O5 O -0.0308(4) 0.30923(6) 0.5178(5) 0.0572(9) Uani 1 1 d . . .
O6 O 0.1865(4) 0.30698(7) 0.7458(5) 0.0571(9) Uani 1 1 d . . .
O7 O 0.5868(5) 0.55816(8) 0.6832(5) 0.0705(12) Uani 1 1 d . . .
O8 O 0.5321(4) 0.52732(6) 0.4338(4) 0.0469(7) Uani 1 1 d . . .
O9 O 0.6059(5) 0.67690(7) 0.0976(5) 0.0683(12) Uani 1 1 d . . .
O10 O 0.5575(4) 0.64615(7) -0.1501(4) 0.0552(9) Uani 1 1 d . . .
Co2 Co 0.57609(6) 0.720471(11) 0.61968(7) 0.03886(12) Uani 1 1 d . . .
O3W O 0.4144(4) 0.68904(8) 0.5802(5) 0.0609(9) Uani 1 1 d . . .
H31 H 0.339(5) 0.6858(14) 0.479(6) 0.091 Uiso 1 1 d D . .
H32 H 0.446(7) 0.6753(11) 0.668(7) 0.091 Uiso 1 1 d D . .
O4W O 0.7318(4) 0.75296(7) 0.6320(6) 0.0564(8) Uani 1 1 d . . .
H41 H 0.817(3) 0.7478(13) 0.634(8) 0.085 Uiso 1 1 d D . .
H42 H 0.727(7) 0.7699(8) 0.683(8) 0.085 Uiso 1 1 d D . .
O5W O 0.6149(4) 0.72620(7) 0.9089(5) 0.0533(8) Uani 1 1 d . . .
H51 H 0.580(7) 0.7162(12) 0.981(8) 0.080 Uiso 1 1 d D . .
H52 H 0.562(6) 0.7405(10) 0.921(8) 0.080 Uiso 1 1 d D . .
O6W O 0.4255(4) 0.75395(7) 0.5627(5) 0.0584(9) Uani 1 1 d . . .
H61 H 0.334(2) 0.7548(12) 0.523(9) 0.088 Uiso 1 1 d D . .
H62 H 0.457(5) 0.7714(6) 0.574(9) 0.088 Uiso 1 1 d D . .
O7W O 0.5571(5) 0.71641(8) 0.3378(5) 0.0588(10) Uani 1 1 d . . .
H71 H 0.557(7) 0.7307(10) 0.264(8) 0.088 Uiso 1 1 d D . .
H72 H 0.562(7) 0.7005(9) 0.279(8) 0.088 Uiso 1 1 d D . .
O8W O 0.7209(4) 0.68402(7) 0.7099(4) 0.0462(7) Uani 1 1 d . . .
H82 H 0.797(4) 0.6884(12) 0.813(5) 0.069 Uiso 1 1 d D . .
H81 H 0.660(5) 0.6727(10) 0.737(8) 0.069 Uiso 1 1 d D . .
O9W O 0.7278(4) 0.48577(8) 0.4193(5) 0.0553(8) Uani 1 1 d . . .
H91 H 0.665(6) 0.4997(11) 0.403(11) 0.083 Uiso 1 1 d D . .
H92 H 0.680(6) 0.4726(11) 0.339(7) 0.083 Uiso 1 1 d D . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O4 175.38(14) . 2_564 ?
O3 Co1 O2W 94.64(13) . . ?
O4 Co1 O2W 89.96(13) 2_564 . ?
O3 Co1 O1W 86.21(14) . . ?
O4 Co1 O1W 89.21(13) 2_564 . ?
O2W Co1 O1W 177.66(15) . . ?
O3 Co1 O1 90.39(11) . . ?
O4 Co1 O1 90.11(10) 2_564 . ?
O2W Co1 O1 89.64(13) . . ?
O1W Co1 O1 88.17(14) . . ?
O3 Co1 O1 89.11(10) . 2_564 ?
O4 Co1 O1 90.52(10) 2_564 2_564 ?
O2W Co1 O1 88.78(13) . 2_564 ?
O1W Co1 O1 93.41(13) . 2_564 ?
O1 Co1 O1 178.31(17) . 2_564 ?
N1 C1 C2 119.6(4) . . ?
C1 C2 C3 121.1(4) . . ?
C2 C3 C4 117.2(4) . . ?
C2 C3 C8 120.4(4) . . ?
C4 C3 C8 122.4(4) . . ?
C5 C4 C3 120.7(4) . . ?
N1 C5 C4 119.1(4) . . ?
N2 C6 C7 119.8(4) . . ?
C6 C7 C8 121.5(4) . . ?
C9 C8 C7 116.5(4) . . ?
C9 C8 C3 123.0(4) . . ?
C7 C8 C3 120.5(4) . . ?
C10 C9 C8 120.8(4) . . ?
N2 C10 C9 120.9(4) . . ?
O3 C11 O4 125.6(3) . . ?
O3 C11 C12 117.0(3) . . ?
O4 C11 C12 117.4(3) . . ?
C17 C12 C13 120.9(3) . . ?
C17 C12 C11 117.8(4) . . ?
C13 C12 C11 121.4(4) . . ?
C12 C13 C14 119.3(4) . . ?
C15 C14 C13 120.8(4) . . ?
C14 C15 C16 119.1(3) . . ?
C14 C15 C18 121.8(4) . . ?
C16 C15 C18 119.0(4) . . ?
C15 C16 C17 120.3(4) . . ?
C12 C17 C16 119.5(4) . . ?
O6 C18 O5 123.0(3) . . ?
O6 C18 C15 119.0(4) . . ?
O5 C18 C15 118.0(4) . . ?
O7 C19 O8 125.2(4) . . ?
O7 C19 C20 116.7(4) . . ?
O8 C19 C20 118.0(3) . . ?
C25 C20 C21 119.0(4) . . ?
C25 C20 C19 121.0(4) . . ?
C21 C20 C19 119.9(4) . . ?
C22 C21 C20 120.7(4) . . ?
C21 C22 C23 120.4(4) . . ?
C22 C23 C24 119.2(4) . . ?
C22 C23 C26 120.2(4) . . ?
C24 C23 C26 120.6(4) . . ?
C25 C24 C23 119.9(4) . . ?
C24 C25 C20 120.7(4) . . ?
O9 C26 O10 123.8(4) . . ?
O9 C26 C23 118.3(4) . . ?
O10 C26 C23 117.9(4) . . ?
C1 N1 C5 122.2(3) . . ?
C1 N1 O1 119.2(4) . . ?
C5 N1 O1 118.6(4) . . ?
C10 N2 O2 120.8(4) . . ?
C10 N2 C6 120.6(4) . . ?
O2 N2 C6 118.6(4) . . ?
N1 O1 Co1 118.0(2) . . ?
N1 O1 Co1 118.7(2) . 2_565 ?
Co1 O1 Co1 122.77(11) . 2_565 ?
C11 O3 Co1 127.1(3) . . ?
C11 O4 Co1 124.4(3) . 2_565 ?
O6W Co2 O7W 93.46(15) . . ?
O6W Co2 O5W 88.47(15) . . ?
O7W Co2 O5W 174.52(18) . . ?
O6W Co2 O3W 90.64(15) . . ?
O7W Co2 O3W 90.64(15) . . ?
O5W Co2 O3W 94.47(15) . . ?
O6W Co2 O4W 87.66(13) . . ?
O7W Co2 O4W 84.44(15) . . ?
O5W Co2 O4W 90.52(15) . . ?
O3W Co2 O4W 174.68(15) . . ?
O6W Co2 O8W 171.84(14) . . ?
O7W Co2 O8W 93.41(14) . . ?
O5W Co2 O8W 85.08(13) . . ?
O3W Co2 O8W 84.90(14) . . ?
O4W Co2 O8W 97.37(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 2.060(3) . ?
Co1 O4 2.064(3) 2_564 ?
Co1 O2W 2.088(4) . ?
Co1 O1W 2.092(4) . ?
Co1 O1 2.128(3) . ?
Co1 O1 2.134(3) 2_564 ?
C1 N1 1.337(6) . ?
C1 C2 1.380(6) . ?
C2 C3 1.387(6) . ?
C3 C4 1.393(6) . ?
C3 C8 1.482(5) . ?
C4 C5 1.392(6) . ?
C5 N1 1.347(6) . ?
C6 N2 1.349(6) . ?
C6 C7 1.380(5) . ?
C7 C8 1.398(7) . ?
C8 C9 1.386(6) . ?
C9 C10 1.381(6) . ?
C10 N2 1.341(6) . ?
C11 O3 1.248(5) . ?
C11 O4 1.259(5) . ?
C11 C12 1.502(5) . ?
C12 C17 1.374(6) . ?
C12 C13 1.378(6) . ?
C13 C14 1.392(6) . ?
C14 C15 1.379(6) . ?
C15 C16 1.388(6) . ?
C15 C18 1.505(5) . ?
C16 C17 1.396(5) . ?
C18 O6 1.260(5) . ?
C18 O5 1.260(5) . ?
C19 O7 1.249(5) . ?
C19 O8 1.267(5) . ?
C19 C20 1.521(5) . ?
C20 C25 1.393(5) . ?
C20 C21 1.393(6) . ?
C21 C22 1.377(6) . ?
C22 C23 1.397(6) . ?
C23 C24 1.399(5) . ?
C23 C26 1.502(5) . ?
C24 C25 1.387(6) . ?
C26 O9 1.257(5) . ?
C26 O10 1.268(5) . ?
N1 O1 1.355(3) . ?
N2 O2 1.341(4) . ?
O1 Co1 2.134(3) 2_565 ?
O4 Co1 2.064(3) 2_565 ?
Co2 O6W 2.057(3) . ?
Co2 O7W 2.058(3) . ?
Co2 O5W 2.074(4) . ?
Co2 O3W 2.079(4) . ?
Co2 O4W 2.105(3) . ?
Co2 O8W 2.127(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H11 O9W 0.87(2) 1.95(4) 2.710(5) 145(5) 2_464
O1W H12 O9W 0.88(2) 1.84(2) 2.713(5) 177(5) 1_455
O2W H19 O8 0.85(2) 1.93(2) 2.768(4) 167(5) .
O2W H20 O8 0.87(2) 2.03(2) 2.892(4) 173(6) 2_565
O3W H31 O6 0.86(2) 1.88(3) 2.706(5) 159(6) 2_564
O3W H32 O10 0.88(2) 1.93(3) 2.790(5) 167(6) 1_556
O4W H41 O2 0.87(2) 2.01(2) 2.875(5) 172(5) 1_655
O4W H42 O6 0.87(2) 1.82(2) 2.676(5) 169(6) 3
O5W H51 O9 0.87(2) 1.95(4) 2.656(4) 137(6) 1_556
O5W H52 O2 0.86(2) 1.98(4) 2.729(5) 146(5) 4_565
O6W H61 O4W 0.849(19) 2.76(6) 3.118(5) 108(5) 4_464
O6W H62 O5 0.843(19) 1.77(3) 2.578(4) 159(6) 3
O7W H71 O2 0.85(2) 1.91(3) 2.735(4) 164(6) 4_564
O7W H72 O9 0.85(2) 1.90(3) 2.697(5) 156(6) .
O8W H82 O5 0.89(2) 1.84(2) 2.714(5) 169(5) 2_665
O8W H81 O10 0.87(2) 1.95(2) 2.802(5) 168(6) 1_556
O8W H81 O3W 0.87(2) 2.40(5) 2.839(5) 112(4) .
O9W H91 O8 0.86(2) 1.89(3) 2.727(5) 165(7) .
O9W H92 O7 0.85(2) 1.84(2) 2.690(5) 175(7) 2_564
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.1(7) . . . . ?
C1 C2 C3 C4 -0.5(7) . . . . ?
C1 C2 C3 C8 -179.8(4) . . . . ?
C2 C3 C4 C5 1.0(7) . . . . ?
C8 C3 C4 C5 -179.7(4) . . . . ?
C3 C4 C5 N1 -1.1(7) . . . . ?
N2 C6 C7 C8 0.0(7) . . . . ?
C6 C7 C8 C9 -1.6(7) . . . . ?
C6 C7 C8 C3 177.5(4) . . . . ?
C2 C3 C8 C9 151.4(5) . . . . ?
C4 C3 C8 C9 -27.9(7) . . . . ?
C2 C3 C8 C7 -27.6(6) . . . . ?
C4 C3 C8 C7 153.1(5) . . . . ?
C7 C8 C9 C10 1.6(7) . . . . ?
C3 C8 C9 C10 -177.4(4) . . . . ?
C8 C9 C10 N2 0.0(7) . . . . ?
O3 C11 C12 C17 140.0(4) . . . . ?
O4 C11 C12 C17 -38.8(6) . . . . ?
O3 C11 C12 C13 -39.1(6) . . . . ?
O4 C11 C12 C13 142.1(4) . . . . ?
C17 C12 C13 C14 -0.9(7) . . . . ?
C11 C12 C13 C14 178.2(4) . . . . ?
C12 C13 C14 C15 -0.7(7) . . . . ?
C13 C14 C15 C16 0.6(7) . . . . ?
C13 C14 C15 C18 -178.2(4) . . . . ?
C14 C15 C16 C17 1.1(7) . . . . ?
C18 C15 C16 C17 179.9(4) . . . . ?
C13 C12 C17 C16 2.6(7) . . . . ?
C11 C12 C17 C16 -176.6(4) . . . . ?
C15 C16 C17 C12 -2.7(7) . . . . ?
C14 C15 C18 O6 -172.9(5) . . . . ?
C16 C15 C18 O6 8.3(7) . . . . ?
C14 C15 C18 O5 6.2(7) . . . . ?
C16 C15 C18 O5 -172.5(5) . . . . ?
O7 C19 C20 C25 170.3(4) . . . . ?
O8 C19 C20 C25 -10.6(6) . . . . ?
O7 C19 C20 C21 -12.3(6) . . . . ?
O8 C19 C20 C21 166.9(4) . . . . ?
C25 C20 C21 C22 3.9(6) . . . . ?
C19 C20 C21 C22 -173.6(4) . . . . ?
C20 C21 C22 C23 -1.7(7) . . . . ?
C21 C22 C23 C24 -1.5(7) . . . . ?
C21 C22 C23 C26 177.0(4) . . . . ?
C22 C23 C24 C25 2.5(7) . . . . ?
C26 C23 C24 C25 -176.0(4) . . . . ?
C23 C24 C25 C20 -0.2(7) . . . . ?
C21 C20 C25 C24 -2.9(6) . . . . ?
C19 C20 C25 C24 174.5(4) . . . . ?
C22 C23 C26 O9 11.3(7) . . . . ?
C24 C23 C26 O9 -170.2(5) . . . . ?
C22 C23 C26 O10 -168.8(4) . . . . ?
C24 C23 C26 O10 9.7(7) . . . . ?
C2 C1 N1 C5 -0.3(7) . . . . ?
C2 C1 N1 O1 -178.9(4) . . . . ?
C4 C5 N1 C1 0.8(7) . . . . ?
C4 C5 N1 O1 179.4(4) . . . . ?
C9 C10 N2 O2 177.6(4) . . . . ?
C9 C10 N2 C6 -1.7(7) . . . . ?
C7 C6 N2 C10 1.7(6) . . . . ?
C7 C6 N2 O2 -177.6(4) . . . . ?
C1 N1 O1 Co1 81.9(4) . . . . ?
C5 N1 O1 Co1 -96.8(4) . . . . ?
C1 N1 O1 Co1 -90.4(4) . . . 2_565 ?
C5 N1 O1 Co1 90.9(4) . . . 2_565 ?
O3 Co1 O1 N1 -154.0(3) . . . . ?
O4 Co1 O1 N1 21.4(3) 2_564 . . . ?
O2W Co1 O1 N1 111.3(3) . . . . ?
O1W Co1 O1 N1 -67.8(3) . . . . ?
O1 Co1 O1 N1 133(5) 2_564 . . . ?
O3 Co1 O1 Co1 17.9(2) . . . 2_565 ?
O4 Co1 O1 Co1 -166.7(2) 2_564 . . 2_565 ?
O2W Co1 O1 Co1 -76.7(2) . . . 2_565 ?
O1W Co1 O1 Co1 104.1(2) . . . 2_565 ?
O1 Co1 O1 Co1 -55(5) 2_564 . . 2_565 ?
O4 C11 O3 Co1 31.5(6) . . . . ?
C12 C11 O3 Co1 -147.2(3) . . . . ?
O4 Co1 O3 C11 -151.4(14) 2_564 . . . ?
O2W Co1 O3 C11 34.5(3) . . . . ?
O1W Co1 O3 C11 -143.3(3) . . . . ?
O1 Co1 O3 C11 -55.2(3) . . . . ?
O1 Co1 O3 C11 123.2(3) 2_564 . . . ?
O3 C11 O4 Co1 42.2(6) . . . 2_565 ?
C12 C11 O4 Co1 -139.1(3) . . . 2_565 ?
