#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/91/2019196.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_2019196
loop_
_publ_author_name
'Zhao, Ya-Yun'
'Zhao, Xiu-Hua'
'Zhang, Jie'
'Pan, Jian-Guo'
'Li, Xing'
_publ_section_title
;
 Electrochemical properties of a cobalt(II) complex with sulfadiazine and
 1,3-bis(pyridin-4-yl)propane
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1096
_journal_page_last               1099
_journal_paper_doi               10.1107/S010827011302297X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Co (C10 H8 N4 O4 S2)2 (C13 H14 N2)]'
_chemical_formula_moiety         'C33 H32 Co N10 O4 S2'
_chemical_formula_sum            'C33 H32 Co N10 O4 S2'
_chemical_formula_weight         755.76
_chemical_name_systematic
catena-Poly[[bis{4-[(pyrimidin-2-ylazanidyl)sulfonyl]aniline}cobalt(II)]-bis[μ-1,3-bis(pyridin-4-yl)propane]]
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 108.4000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5651(10)
_cell_length_b                   16.6002(17)
_cell_length_c                   11.3351(12)
_cell_measurement_reflns_used    6651
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      1.89
_cell_volume                     1707.8(3)
_computing_cell_refinement       'SMART (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14950
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.245
_refine_ls_abs_structure_details
'Flack (1983; Flack & Bernardinelli, 2000), 3603 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.001(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7675
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0338
_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)+(0.0285P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                6733
_reflns_number_total             7675
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wq3046.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2019196
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
Co Co1 0.01810(3) 0.328109(18) 0.79725(3) 0.03396(8) Uani d . 1 1
S S1 -0.34898(6) 0.27600(4) 0.62842(6) 0.03798(14) Uani d . 1 1
S S2 0.33351(8) 0.44265(4) 0.95149(7) 0.04879(17) Uani d . 1 1
O O1 -0.3633(2) 0.26891(14) 0.75032(17) 0.0540(5) Uani d . 1 1
O O2 -0.3717(2) 0.20276(11) 0.55481(19) 0.0525(5) Uani d . 1 1
O O3 0.4012(3) 0.39259(14) 0.8804(3) 0.0734(7) Uani d . 1 1
O O4 0.3908(3) 0.43447(15) 1.0844(2) 0.0740(7) Uani d . 1 1
N N1 -0.7201(3) 0.53168(16) 0.3213(2) 0.0605(7) Uani d . 1 1
H H1A -0.7655 0.5232 0.2438 0.073 Uiso calc R 1 1
H H1B -0.7222 0.5787 0.3526 0.073 Uiso calc R 1 1
N N2 -0.1874(2) 0.31375(12) 0.65031(17) 0.0365(5) Uani d . 1 1
N N3 -0.2088(2) 0.33196(16) 0.43413(17) 0.0439(5) Uani d . 1 1
N N4 0.0003(2) 0.37123(13) 0.6067(2) 0.0395(5) Uani d . 1 1
N N5 0.4380(3) 0.77936(17) 0.8266(3) 0.0717(8) Uani d . 1 1
H H5A 0.4712 0.8148 0.8840 0.086 Uiso calc R 1 1
H H5B 0.4197 0.7926 0.7499 0.086 Uiso calc R 1 1
N N6 0.1607(3) 0.42229(14) 0.8976(2) 0.0481(5) Uani d . 1 1
N N7 -0.0730(3) 0.41999(15) 0.8912(2) 0.0497(5) Uani d . 1 1
N N8 0.0863(3) 0.51141(16) 1.0354(2) 0.0607(7) Uani d . 1 1
N N9 0.0387(2) 0.25827(13) 0.96072(18) 0.0390(5) Uani d . 1 1
N N10 0.1199(2) 0.22952(13) 1.73162(18) 0.0373(4) Uani d . 1 1
C C1 -0.6441(3) 0.46992(16) 0.3953(2) 0.0407(6) Uani d . 1 1
C C2 -0.6392(3) 0.39357(17) 0.3467(2) 0.0454(6) Uani d . 1 1
H H2 -0.6929 0.3830 0.2643 0.054 Uiso calc R 1 1
C C3 -0.5560(3) 0.33346(18) 0.4191(2) 0.0416(5) Uani d . 1 1
H H3 -0.5531 0.2828 0.3849 0.050 Uiso calc R 1 1
C C4 -0.4763(2) 0.34768(14) 0.5429(2) 0.0348(5) Uani d . 1 1
C C5 -0.4900(3) 0.42198(16) 0.5951(2) 0.0414(6) Uani d . 1 1
H H5 -0.4425 0.4310 0.6793 0.050 Uiso calc R 1 1
C C6 -0.5736(3) 0.48209(15) 0.5226(2) 0.0404(6) Uani d . 1 1
H H6 -0.5834 0.5313 0.5585 0.048 Uiso calc R 1 1
C C7 -0.1369(2) 0.33897(15) 0.5563(2) 0.0364(5) Uani d . 1 1
C C8 -0.1338(3) 0.3593(2) 0.3601(3) 0.0577(8) Uani d . 1 1
H H8 -0.1802 0.3577 0.2747 0.069 Uiso calc R 1 1
C C9 0.0068(3) 0.3895(2) 0.4025(3) 0.0584(8) Uani d . 1 1
H H9 0.0560 0.4063 0.3480 0.070 Uiso calc R 1 1
C C10 0.0713(3) 0.39377(18) 0.5288(3) 0.0508(7) Uani d . 1 1
H H10 0.1673 0.4129 0.5607 0.061 Uiso calc R 1 1
C C11 0.4141(3) 0.70175(17) 0.8575(3) 0.0473(6) Uani d . 1 1
C C12 0.3585(3) 0.64490(18) 0.7638(3) 0.0495(7) Uani d . 1 1
H H12 0.3391 0.6598 0.6811 0.059 Uiso calc R 1 1
C C13 0.3317(3) 0.56678(17) 0.7922(3) 0.0470(6) Uani d . 1 1
H H13 0.2945 0.5295 0.7288 0.056 Uiso calc R 1 1
C C14 0.3603(3) 0.54357(16) 0.9159(2) 0.0407(6) Uani d . 1 1
C C15 0.4154(3) 0.59968(17) 1.0103(3) 0.0461(6) Uani d . 1 1
H H15 0.4341 0.5847 1.0929 0.055 Uiso calc R 1 1
C C16 0.4425(3) 0.67825(16) 0.9807(3) 0.0479(7) Uani d . 1 1
H H16 0.4800 0.7155 1.0441 0.057 Uiso calc R 1 1
C C17 0.0589(3) 0.45487(16) 0.9458(2) 0.0456(6) Uani d . 1 1
C C18 -0.0318(4) 0.5326(2) 1.0673(3) 0.0729(10) Uani d . 1 1
H H18 -0.0188 0.5720 1.1282 0.087 Uiso calc R 1 1
C C19 -0.1710(4) 0.5009(2) 1.0175(3) 0.0750(10) Uani d . 1 1
H H19 -0.2499 0.5183 1.0423 0.090 Uiso calc R 1 1
C C20 -0.1868(4) 0.4416(2) 0.9286(3) 0.0583(8) Uani d . 1 1
H H20 -0.2776 0.4165 0.8945 0.070 Uiso calc R 1 1
C C21 -0.0733(3) 0.23898(19) 1.0030(3) 0.0501(7) Uani d . 1 1
H H21 -0.1686 0.2523 0.9546 0.060 Uiso calc R 1 1
C C22 -0.0543(3) 0.2011(2) 1.1125(3) 0.0579(8) Uani d . 1 1
H H22 -0.1361 0.1902 1.1376 0.069 Uiso calc R 1 1
C C23 0.1737(3) 0.23681(17) 1.0324(2) 0.0461(6) Uani d . 1 1
H H23 0.2533 0.2490 1.0051 0.055 Uiso calc R 1 1
C C24 0.2007(3) 0.19756(19) 1.1445(3) 0.0513(7) Uani d . 1 1
H H24 0.2966 0.1840 1.1911 0.062 Uiso calc R 1 1
C C25 0.0832(3) 0.17816(18) 1.1879(3) 0.0490(7) Uani d . 1 1
C C26 0.0996(4) 0.1347(3) 1.3087(3) 0.0720(10) Uani d . 1 1
H H26A 0.0737 0.1723 1.3639 0.086 Uiso calc R 1 1
H H26B 0.0270 0.0918 1.2911 0.086 Uiso calc R 1 1
C C27 0.2431(4) 0.09912(19) 1.3774(3) 0.0549(7) Uani d . 1 1
H H27A 0.3172 0.1413 1.3982 0.066 Uiso calc R 1 1
H H27B 0.2706 0.0605 1.3244 0.066 Uiso calc R 1 1
C C28 0.2413(3) 0.05640(17) 1.4983(2) 0.0483(7) Uani d . 1 1
H H28A 0.1705 0.0126 1.4774 0.058 Uiso calc R 1 1
H H28B 0.3377 0.0334 1.5393 0.058 Uiso calc R 1 1
C C29 0.2018(3) 0.11307(15) 1.5860(2) 0.0379(5) Uani d . 1 1
C C30 0.0668(3) 0.11078(15) 1.6070(3) 0.0428(6) Uani d . 1 1
H H30 0.0002 0.0698 1.5722 0.051 Uiso calc R 1 1
C C31 0.0312(3) 0.16860(15) 1.6787(3) 0.0414(6) Uani d . 1 1
H H31 -0.0601 0.1652 1.6912 0.050 Uiso calc R 1 1
C C32 0.2974(3) 0.17425(17) 1.6460(3) 0.0460(6) Uani d . 1 1
H H32 0.3914 0.1769 1.6387 0.055 Uiso calc R 1 1
C C33 0.2542(3) 0.23073(17) 1.7157(2) 0.0439(6) Uani d . 1 1
H H33 0.3198 0.2715 1.7535 0.053 Uiso calc R 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'
S S 0.1246 0.1234 '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
N9 Co1 N6 . . 93.79(9) y
N9 Co1 N2 . . 114.96(8) y
N6 Co1 N2 . . 139.69(9) ?
N9 Co1 N10 . 1_554 87.67(8) y
N6 Co1 N10 . 1_554 117.09(9) y
N2 Co1 N10 . 1_554 92.89(8) y
N9 Co1 N7 . . 84.18(8) y
N6 Co1 N7 . . 61.31(9) y
N2 Co1 N7 . . 92.68(8) ?
N10 Co1 N7 1_554 . 171.51(8) y
N9 Co1 N4 . . 165.87(8) y
N6 Co1 N4 . . 96.95(8) y
N2 Co1 N4 . . 60.91(7) y
N10 Co1 N4 1_554 . 79.28(8) y
N7 Co1 N4 . . 109.05(8) y
O1 S1 O2 . . 116.24(13) ?
O1 S1 N2 . . 105.16(11) ?
O2 S1 N2 . . 112.08(11) ?
O1 S1 C4 . . 109.04(12) ?
O2 S1 C4 . . 107.33(11) ?
N2 S1 C4 . . 106.58(10) ?
O4 S2 O3 . . 116.13(16) ?
O4 S2 N6 . . 112.57(14) ?
O3 S2 N6 . . 104.81(14) ?
O4 S2 C14 . . 107.15(13) ?
O3 S2 C14 . . 107.24(13) ?
N6 S2 C14 . . 108.65(13) ?
C1 N1 H1A . . 120.0 ?
C1 N1 H1B . . 120.0 ?
H1A N1 H1B . . 120.0 ?
C7 N2 S1 . . 123.79(16) ?
C7 N2 Co1 . . 96.22(14) ?
S1 N2 Co1 . . 139.40(11) ?
C7 N3 C8 . . 114.4(2) ?
C10 N4 C7 . . 117.3(2) ?
C10 N4 Co1 . . 146.77(19) ?
C7 N4 Co1 . . 92.83(14) ?
C11 N5 H5A . . 120.0 ?
C11 N5 H5B . . 120.0 ?
H5A N5 H5B . . 120.0 ?
C17 N6 S2 . . 122.8(2) ?
C17 N6 Co1 . . 94.93(17) ?
S2 N6 Co1 . . 139.36(14) ?
C20 N7 C17 . . 118.5(3) ?
C20 N7 Co1 . . 146.1(2) ?
C17 N7 Co1 . . 93.66(17) ?
C18 N8 C17 . . 114.0(3) ?
C23 N9 C21 . . 116.4(2) ?
C23 N9 Co1 . . 118.46(16) ?
C21 N9 Co1 . . 124.89(18) ?
C31 N10 C33 . . 116.5(2) ?
C31 N10 Co1 . 1_556 116.05(16) ?
C33 N10 Co1 . 1_556 125.93(18) ?
N1 C1 C2 . . 121.0(2) ?
N1 C1 C6 . . 120.6(2) ?
C2 C1 C6 . . 118.3(2) ?
C3 C2 C1 . . 120.7(2) ?
C3 C2 H2 . . 119.6 ?
C1 C2 H2 . . 119.6 ?
C2 C3 C4 . . 120.6(3) ?
C2 C3 H3 . . 119.7 ?
C4 C3 H3 . . 119.7 ?
C3 C4 C5 . . 119.0(2) ?
C3 C4 S1 . . 120.36(19) ?
C5 C4 S1 . . 120.42(19) ?
C6 C5 C4 . . 120.2(2) ?
C6 C5 H5 . . 119.9 ?
C4 C5 H5 . . 119.9 ?
C5 C6 C1 . . 120.7(2) ?
C5 C6 H6 . . 119.7 ?
C1 C6 H6 . . 119.7 ?
N3 C7 N4 . . 125.3(2) ?
N3 C7 N2 . . 125.8(2) ?
N4 C7 N2 . . 108.8(2) ?
N3 C8 C9 . . 124.2(3) ?
N3 C8 H8 . . 117.9 ?
C9 C8 H8 . . 117.9 ?
C10 C9 C8 . . 116.9(3) ?
C10 C9 H9 . . 121.5 ?
C8 C9 H9 . . 121.5 ?
N4 C10 C9 . . 121.6(3) ?
N4 C10 H10 . . 119.2 ?
C9 C10 H10 . . 119.2 ?
N5 C11 C16 . . 121.5(3) ?
N5 C11 C12 . . 119.7(3) ?
C16 C11 C12 . . 118.7(3) ?
C13 C12 C11 . . 120.9(3) ?
C13 C12 H12 . . 119.6 ?
C11 C12 H12 . . 119.6 ?
C12 C13 C14 . . 120.1(3) ?
C12 C13 H13 . . 119.9 ?
C14 C13 H13 . . 119.9 ?
C15 C14 C13 . . 119.6(2) ?
C15 C14 S2 . . 120.6(2) ?
C13 C14 S2 . . 119.7(2) ?
C14 C15 C16 . . 119.8(3) ?
C14 C15 H15 . . 120.1 ?
C16 C15 H15 . . 120.1 ?
C15 C16 C11 . . 120.8(3) ?
C15 C16 H16 . . 119.6 ?
C11 C16 H16 . . 119.6 ?
N8 C17 N7 . . 125.3(3) ?
N8 C17 N6 . . 125.6(3) ?
N7 C17 N6 . . 109.1(2) ?
N8 C18 C19 . . 125.3(3) ?
N8 C18 H18 . . 117.3 ?
C19 C18 H18 . . 117.3 ?
C18 C19 C20 . . 116.1(3) ?
C18 C19 H19 . . 121.9 ?
C20 C19 H19 . . 121.9 ?
N7 C20 C19 . . 120.7(3) ?
N7 C20 H20 . . 119.7 ?
C19 C20 H20 . . 119.7 ?
N9 C21 C22 . . 123.2(3) ?
N9 C21 H21 . . 118.4 ?
C22 C21 H21 . . 118.4 ?
C21 C22 C25 . . 121.6(3) ?
C21 C22 H22 . . 119.2 ?
C25 C22 H22 . . 119.2 ?
N9 C23 C24 . . 123.3(2) ?
N9 C23 H23 . . 118.3 ?
C24 C23 H23 . . 118.3 ?
C23 C24 C25 . . 119.7(3) ?
C23 C24 H24 . . 120.1 ?
C25 C24 H24 . . 120.1 ?
C22 C25 C24 . . 115.7(2) ?
C22 C25 C26 . . 120.0(2) ?
C24 C25 C26 . . 124.3(3) ?
C27 C26 C25 . . 119.0(2) ?
C27 C26 H26A . . 107.6 ?
C25 C26 H26A . . 107.6 ?
C27 C26 H26B . . 107.6 ?
C25 C26 H26B . . 107.6 ?
H26A C26 H26B . . 107.0 ?
C26 C27 C28 . . 112.5(2) ?
C26 C27 H27A . . 109.1 ?
C28 C27 H27A . . 109.1 ?
C26 C27 H27B . . 109.1 ?
C28 C27 H27B . . 109.1 ?
H27A C27 H27B . . 107.8 ?
C29 C28 C27 . . 112.0(2) ?
C29 C28 H28A . . 109.2 ?
C27 C28 H28A . . 109.2 ?
C29 C28 H28B . . 109.2 ?
C27 C28 H28B . . 109.2 ?
H28A C28 H28B . . 107.9 ?
C30 C29 C32 . . 116.1(2) ?
C30 C29 C28 . . 122.6(3) ?
C32 C29 C28 . . 121.1(2) ?
C31 C30 C29 . . 120.2(2) ?
C31 C30 H30 . . 119.9 ?
C29 C30 H30 . . 119.9 ?
N10 C31 C30 . . 123.8(2) ?
N10 C31 H31 . . 118.1 ?
C30 C31 H31 . . 118.1 ?
C33 C32 C29 . . 120.6(2) ?
C33 C32 H32 . . 119.7 ?
C29 C32 H32 . . 119.7 ?
N10 C33 C32 . . 122.6(2) ?
N10 C33 H33 . . 118.7 ?
C32 C33 H33 . . 118.7 ?
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 N9 . 2.141(2) y
Co1 N6 . 2.149(2) y
Co1 N2 . 2.1512(19) y
Co1 N10 1_554 2.153(2) y
Co1 N7 . 2.192(2) y
Co1 N4 . 2.230(2) y
S1 O1 . 1.4356(19) ?
S1 O2 . 1.452(2) ?
S1 N2 . 1.6128(19) ?
S1 C4 . 1.759(2) ?
S2 O4 . 1.438(2) ?
S2 O3 . 1.445(2) ?
S2 N6 . 1.607(3) ?
S2 C14 . 1.761(3) ?
N1 C1 . 1.378(4) ?
N1 H1A . 0.8600 ?
N1 H1B . 0.8600 ?
N2 C7 . 1.368(3) ?
N3 C7 . 1.342(3) ?
N3 C8 . 1.343(3) ?
N4 C10 . 1.327(3) ?
N4 C7 . 1.364(3) ?
N5 C11 . 1.373(4) ?
N5 H5A . 0.8600 ?
N5 H5B . 0.8600 ?
N6 C17 . 1.369(3) ?
N7 C20 . 1.336(4) ?
N7 C17 . 1.348(4) ?
N8 C18 . 1.338(4) ?
N8 C17 . 1.347(4) ?
N9 C23 . 1.339(3) ?
N9 C21 . 1.344(3) ?
N10 C31 . 1.334(3) ?
N10 C33 . 1.353(3) ?
N10 Co1 1_556 2.153(2) ?
C1 C2 . 1.389(4) ?
C1 C6 . 1.401(4) ?
C2 C3 . 1.375(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.389(3) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.392(4) ?
C5 C6 . 1.377(4) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C8 C9 . 1.372(4) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.370(4) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C16 . 1.392(4) ?
C11 C12 . 1.394(4) ?
C12 C13 . 1.379(4) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.396(4) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.390(4) ?
C15 C16 . 1.391(4) ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?
C18 C19 . 1.377(5) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.383(5) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 C22 . 1.352(4) ?
C21 H21 . 0.9300 ?
C22 C25 . 1.377(4) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.378(4) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.399(4) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.511(4) ?
C26 C27 . 1.471(4) ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 C28 . 1.548(4) ?
C27 H27A . 0.9700 ?
C27 H27B . 0.9700 ?
C28 C29 . 1.501(3) ?
C28 H28A . 0.9700 ?
C28 H28B . 0.9700 ?
C29 C30 . 1.385(3) ?
C29 C32 . 1.392(4) ?
C30 C31 . 1.368(4) ?
C30 H30 . 0.9300 ?
C31 H31 . 0.9300 ?
C32 C33 . 1.371(4) ?
C32 H32 . 0.9300 ?
C33 H33 . 0.9300 ?
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
N1 H1B O2 2_456 0.86 2.36 3.168(4) 157.3 y
N5 H5A O4 2_657 0.86 2.35 3.051(4) 139.0 y
N1 H1A N8 1_454 0.86 2.35 3.202(4) 172.5 y
N5 H5B N3 2_556 0.86 2.48 3.191(4) 140.1 y
C2 H2 O4 1_454 0.93 2.56 3.147(4) 121.3 y
