#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/92/2009268.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_2009268
loop_
_publ_author_name
'Poleti, Dejan'
'Karanović, Ljiljana'
'Bogdanović, Goran A.'
'Spasojević-de Biré, Anne'
_publ_section_title
;Bis[μ-(hydrogen
 benzene-1,2-dicarboxylato)-O:O']bis[bis(1,10-phenanthroline-N,N')cobalt(II)]
 bis(hydrogen benzene-1,2-dicarboxylate) dihydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2061
_journal_page_last               2063
_journal_paper_doi               10.1107/S0108270199010720
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'[Co2 (C8 H5 O4)2 (C12 H8 N2)4](C8 H5 O4)2 , 2H2 O'
_chemical_formula_sum            'C80 H56 Co2 N8 O18'
_chemical_formula_weight         1535.23
_chemical_name_systematic
;
Bis[μ-(hydrogen benzene-1,2-dicarboxylato)-O:O']-
bis[bis(1,10-phenanthroline-N,N')cobalt(II)]
bis(hydrogen benzene-1,2-dicarboxylate) dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.13(4)
_cell_angle_beta                 97.62(2)
_cell_angle_gamma                94.56(4)
_cell_formula_units_Z            1
_cell_length_a                   11.611(2)
_cell_length_b                   12.140(7)
_cell_length_c                   13.584(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(3)
_cell_measurement_theta_max      16.70
_cell_measurement_theta_min      11.70
_cell_volume                     1765.7(13)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local modification of MoLEN (Fair, 1990)'
_computing_molecular_graphics
'ORTEX7e (McArdle, 1995, Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(3)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_sigmaI/netI    0.068
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8024
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(ABSORB; DeTita, 1985)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.109
_refine_ls_R_factor_gt           0.050
_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)+(0.0588P)²P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.126
_reflns_number_gt                4810
_reflns_number_total             7684
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gd1046.cif
_cod_data_source_block           ana4abs
_cod_original_cell_volume        1765.7(12)
_cod_database_code               2009268
_cod_database_fobs_code          2009268
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Co 0.04369(3) 0.10684(3) -0.11132(3) 0.04092(12) Uani d . 1 . . Co
N1 -0.1135(2) 0.00921(19) -0.21640(18) 0.0468(5) Uani d . 1 . . N
N2 0.1039(2) 0.03197(19) -0.25913(18) 0.0467(5) Uani d . 1 . . N
C1 -0.2212(3) 0.0005(3) -0.1946(3) 0.0593(8) Uani d . 1 . . C
H1 -0.2329 0.0407 -0.1256 0.071 Uiso calc R 1 . . H
C2 -0.3178(3) -0.0661(3) -0.2706(3) 0.0783(11) Uani d . 1 . . C
H2 -0.3922 -0.0690 -0.2525 0.094 Uiso calc R 1 . . H
C3 -0.3017(3) -0.1262(3) -0.3709(3) 0.0811(11) Uani d . 1 . . C
H3 -0.3651 -0.1720 -0.4219 0.097 Uiso calc R 1 . . H
C4 -0.1895(3) -0.1198(3) -0.3985(3) 0.0636(9) Uani d . 1 . . C
C5 -0.1643(4) -0.1800(3) -0.5017(3) 0.0816(11) Uani d . 1 . . C
H5 -0.2251 -0.2255 -0.5558 0.098 Uiso calc R 1 . . H
C6 -0.0552(4) -0.1727(3) -0.5229(3) 0.0780(11) Uani d . 1 . . C
H6 -0.0414 -0.2149 -0.5907 0.094 Uiso calc R 1 . . H
C7 0.0413(3) -0.1006(3) -0.4425(2) 0.0629(9) Uani d . 1 . . C
C8 0.1569(4) -0.0907(3) -0.4579(3) 0.0748(10) Uani d . 1 . . C
H8 0.1757 -0.1323 -0.5240 0.090 Uiso calc R 1 . . H
C9 0.2432(3) -0.0207(3) -0.3773(3) 0.0721(10) Uani d . 1 . . C
H9 0.3205 -0.0136 -0.3879 0.087 Uiso calc R 1 . . H
C10 0.2129(3) 0.0405(3) -0.2778(3) 0.0590(8) Uani d . 1 . . C
H10 0.2716 0.0888 -0.2230 0.071 Uiso calc R 1 . . H
C11 0.0187(3) -0.0380(2) -0.3402(2) 0.0484(7) Uani d . 1 . . C
C12 -0.0976(3) -0.0487(2) -0.3177(2) 0.0495(7) Uani d . 1 . . C
N3 0.2019(2) 0.21869(19) -0.02304(18) 0.0472(6) Uani d . 1 . . N
N4 0.0235(2) 0.26945(19) -0.14088(18) 0.0483(6) Uani d . 1 . . N
C13 0.2880(3) 0.1928(3) 0.0356(3) 0.0603(8) Uani d . 1 . . C
H13 0.2844 0.1163 0.0362 0.072 Uiso calc R 1 . . H
C14 0.3840(3) 0.2756(3) 0.0967(3) 0.0762(10) Uani d . 1 . . C
H14 0.4420 0.2551 0.1388 0.091 Uiso calc R 1 . . H
C15 0.3915(3) 0.3871(3) 0.0938(3) 0.0822(11) Uani d . 1 . . C
H15 0.4563 0.4425 0.1323 0.099 Uiso calc R 1 . . H
C16 0.3026(3) 0.4180(3) 0.0332(3) 0.0641(9) Uani d . 1 . . C
C17 0.3025(4) 0.5331(3) 0.0265(3) 0.0864(12) Uani d . 1 . . C
H17 0.3658 0.5914 0.0631 0.104 Uiso calc R 1 . . H
C18 0.2130(4) 0.5585(3) -0.0314(3) 0.0859(12) Uani d . 1 . . C
H18 0.2148 0.6343 -0.0337 0.103 Uiso calc R 1 . . H
C19 0.1152(4) 0.4716(3) -0.0895(3) 0.0684(9) Uani d . 1 . . C
C20 0.0202(4) 0.4931(3) -0.1512(4) 0.0888(12) Uani d . 1 . . C
H20 0.0181 0.5681 -0.1547 0.107 Uiso calc R 1 . . H
C21 -0.0690(4) 0.4056(4) -0.2060(3) 0.0845(11) Uani d . 1 . . C
H21 -0.1322 0.4196 -0.2477 0.101 Uiso calc R 1 . . H
C22 -0.0646(3) 0.2940(3) -0.1989(3) 0.0648(8) Uani d . 1 . . C
H22 -0.1262 0.2343 -0.2366 0.078 Uiso calc R 1 . . H
C23 0.1134(3) 0.3570(2) -0.0868(2) 0.0495(7) Uani d . 1 . . C
C24 0.2079(3) 0.3304(2) -0.0244(2) 0.0505(7) Uani d . 1 . . C
O1 -0.03079(17) 0.18237(15) 0.02206(15) 0.0477(5) Uani d . 1 . . O
O2 0.09763(16) -0.02580(14) -0.05862(14) 0.0443(4) Uani d . 1 . . O
O3 0.3801(2) -0.1394(2) -0.1972(2) 0.0758(7) Uani d . 1 . . O
O4 0.2983(2) -0.1617(2) -0.06488(19) 0.0639(6) Uani d . 1 . . O
C25 0.0750(2) -0.2164(2) -0.1928(2) 0.0425(6) Uani d . 1 . . C
C26 -0.0284(3) -0.2795(2) -0.2590(2) 0.0537(7) Uani d . 1 . . C
H26 -0.0986 -0.2747 -0.2328 0.064 Uiso calc R 1 . . H
C27 -0.0279(3) -0.3494(3) -0.3633(3) 0.0681(9) Uani d . 1 . . C
H27 -0.0973 -0.3928 -0.4065 0.082 Uiso calc R 1 . . H
C28 0.0749(4) -0.3548(3) -0.4037(3) 0.0709(10) Uani d . 1 . . C
H28 0.0746 -0.4000 -0.4746 0.085 Uiso calc R 1 . . H
C29 0.1785(3) -0.2933(3) -0.3388(3) 0.0621(8) Uani d . 1 . . C
H29 0.2478 -0.2969 -0.3664 0.075 Uiso calc R 1 . . H
C30 0.1800(3) -0.2260(2) -0.2328(2) 0.0462(6) Uani d . 1 . . C
C31 0.0683(2) -0.1346(2) -0.0823(2) 0.0400(6) Uani d . 1 . . C
C32 0.2956(3) -0.1706(2) -0.1635(3) 0.0519(7) Uani d . 1 . . C
O5 0.5517(2) 0.7659(2) 0.1586(2) 0.0835(7) Uani d . 1 . . O
O6 0.4509(4) 0.8493(3) 0.2789(3) 0.1494(16) Uani d . 1 . . O
H1O6 0.4312 0.8403 0.3317 0.179 Uiso calc PR 0.50 . . H
O7 0.3028(4) 0.6373(4) 0.4335(4) 0.1579(17) Uani d . 1 . . O
O8 0.3304(3) 0.7845(4) 0.3825(3) 0.1387(14) Uani d . 1 . . O
H1O8 0.3776 0.8100 0.3531 0.166 Uiso calc PR 0.50 . . H
C33 0.5358(3) 0.6800(3) 0.2878(2) 0.0540(7) Uani d . 1 . . C
C34 0.6333(3) 0.6237(3) 0.2599(3) 0.0613(8) Uani d . 1 . . C
H34 0.6754 0.6440 0.2135 0.074 Uiso calc R 1 . . H
C35 0.6685(3) 0.5399(3) 0.2986(3) 0.0800(11) Uani d . 1 . . C
H35 0.7345 0.5049 0.2795 0.096 Uiso calc R 1 . . H
C36 0.6076(5) 0.5077(4) 0.3647(4) 0.1083(16) Uani d . 1 . . C
H36 0.6316 0.4509 0.3916 0.130 Uiso calc R 1 . . H
C37 0.5092(4) 0.5603(4) 0.3920(4) 0.1065(16) Uani d . 1 . . C
H37 0.4667 0.5363 0.4362 0.128 Uiso calc R 1 . . H
C38 0.4720(3) 0.6463(3) 0.3562(3) 0.0698(9) Uani d . 1 . . C
C39 0.5113(3) 0.7709(3) 0.2373(3) 0.0668(9) Uani d . 1 . . C
C40 0.3614(5) 0.6910(5) 0.3950(4) 0.1043(15) Uani d . 1 . . C
O9 0.4860(3) 0.9226(3) 0.0685(3) 0.0882(9) Uani d . 1 . . O
H1O4 0.363(3) -0.132(3) -0.024(3) 0.076(12) Uiso d . 1 . . H
H1O9 0.506(4) 0.874(4) 0.096(4) 0.104(16) Uiso d . 1 . . H
H2O9 0.511(3) 0.989(3) 0.102(3) 0.077(14) Uiso d . 1 . . 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'
Co Co 0.3494 0.9721 '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'
N N 0.0061 0.0033 '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
O1 Co O2 . . 92.23(8)
O1 Co N3 . . 86.62(9)
O2 Co N3 . . 89.41(9)
O1 Co N2 . . 173.67(9)
O2 Co N2 . . 92.45(9)
N3 Co N2 . . 97.69(9)
O1 Co N1 . . 97.52(9)
O2 Co N1 . . 98.25(9)
N3 Co N1 . . 171.12(9)
N2 Co N1 . . 77.58(9)
O1 Co N4 . . 85.59(9)
O2 Co N4 . . 166.69(8)
N3 Co N4 . . 77.37(10)
N2 Co N4 . . 90.81(9)
N1 Co N4 . . 95.06(10)
C1 N1 C12 . . 118.0(3)
C1 N1 Co . . 128.2(2)
C12 N1 Co . . 113.76(18)
C10 N2 C11 . . 118.1(3)
C10 N2 Co . . 127.8(2)
C11 N2 Co . . 113.89(19)
N1 C1 C2 . . 123.0(3)
N1 C1 H1 . . 118.5
C2 C1 H1 . . 118.5
C3 C2 C1 . . 119.1(3)
C3 C2 H2 . . 120.5
C1 C2 H2 . . 120.5
C2 C3 C4 . . 120.3(3)
C2 C3 H3 . . 119.9
C4 C3 H3 . . 119.9
C12 C4 C3 . . 116.9(3)
C12 C4 C5 . . 118.9(3)
C3 C4 C5 . . 124.2(3)
C6 C5 C4 . . 121.6(3)
C6 C5 H5 . . 119.2
C4 C5 H5 . . 119.2
C5 C6 C7 . . 121.2(3)
C5 C6 H6 . . 119.4
C7 C6 H6 . . 119.4
C8 C7 C11 . . 117.0(3)
C8 C7 C6 . . 124.4(3)
C11 C7 C6 . . 118.5(3)
C9 C8 C7 . . 120.7(3)
C9 C8 H8 . . 119.7
C7 C8 H8 . . 119.7
C8 C9 C10 . . 118.7(3)
C8 C9 H9 . . 120.7
C10 C9 H9 . . 120.7
N2 C10 C9 . . 122.6(3)
N2 C10 H10 . . 118.7
C9 C10 H10 . . 118.7
N2 C11 C7 . . 122.8(3)
N2 C11 C12 . . 117.3(2)
C7 C11 C12 . . 119.8(3)
N1 C12 C4 . . 122.7(3)
N1 C12 C11 . . 117.4(2)
C4 C12 C11 . . 119.9(3)
C13 N3 C24 . . 118.5(3)
C13 N3 Co . . 127.3(2)
C24 N3 Co . . 114.10(19)
C22 N4 C23 . . 118.1(3)
C22 N4 Co . . 129.1(2)
C23 N4 Co . . 112.75(19)
N3 C13 C14 . . 122.7(3)
N3 C13 H13 . . 118.7
C14 C13 H13 . . 118.7
C15 C14 C13 . . 119.0(3)
C15 C14 H14 . . 120.5
C13 C14 H14 . . 120.5
C14 C15 C16 . . 120.1(3)
C14 C15 H15 . . 119.9
C16 C15 H15 . . 119.9
C15 C16 C24 . . 117.4(3)
C15 C16 C17 . . 123.9(3)
C24 C16 C17 . . 118.7(4)
C18 C17 C16 . . 121.2(3)
C18 C17 H17 . . 119.4
C16 C17 H17 . . 119.4
C17 C18 C19 . . 121.2(3)
C17 C18 H18 . . 119.4
C19 C18 H18 . . 119.4
C20 C19 C23 . . 117.3(3)
C20 C19 C18 . . 123.5(3)
C23 C19 C18 . . 119.2(4)
C21 C20 C19 . . 120.4(3)
C21 C20 H20 . . 119.8
C19 C20 H20 . . 119.8
C20 C21 C22 . . 118.9(4)
C20 C21 H21 . . 120.5
C22 C21 H21 . . 120.5
N4 C22 C21 . . 122.9(3)
N4 C22 H22 . . 118.6
C21 C22 H22 . . 118.6
N4 C23 C19 . . 122.4(3)
N4 C23 C24 . . 118.0(2)
C19 C23 C24 . . 119.6(3)
N3 C24 C16 . . 122.3(3)
N3 C24 C23 . . 117.6(2)
C16 C24 C23 . . 120.1(3)
C31 O1 Co 2 . 128.68(16)
C31 O2 Co . . 137.14(17)
C32 O4 H1O4 . . 116(3)
C26 C25 C30 . . 119.0(3)
C26 C25 C31 . . 118.4(2)
C30 C25 C31 . . 122.5(2)
C27 C26 C25 . . 120.6(3)
C27 C26 H26 . . 119.7
C25 C26 H26 . . 119.7
C28 C27 C26 . . 120.2(3)
C28 C27 H27 . . 119.9
C26 C27 H27 . . 119.9
C27 C28 C29 . . 120.0(3)
C27 C28 H28 . . 120.0
C29 C28 H28 . . 120.0
C28 C29 C30 . . 120.5(3)
C28 C29 H29 . . 119.8
C30 C29 H29 . . 119.8
C29 C30 C25 . . 119.6(3)
C29 C30 C32 . . 118.4(3)
C25 C30 C32 . . 121.9(3)
O2 C31 O1 . 2 125.6(2)
O2 C31 C25 . . 118.2(2)
O1 C31 C25 2 . 116.2(2)
O3 C32 O4 . . 123.6(3)
O3 C32 C30 . . 122.9(3)
O4 C32 C30 . . 113.5(3)
C39 O6 H1O6 . . 109.5
C40 O8 H1O8 . . 109.5
C34 C33 C38 . . 118.1(3)
C34 C33 C39 . . 114.0(3)
C38 C33 C39 . . 127.8(3)
C35 C34 C33 . . 121.9(3)
C35 C34 H34 . . 119.1
C33 C34 H34 . . 119.1
C36 C35 C34 . . 120.1(4)
C36 C35 H35 . . 119.9
C34 C35 H35 . . 119.9
C35 C36 C37 . . 119.3(4)
C35 C36 H36 . . 120.4
C37 C36 H36 . . 120.4
C38 C37 C36 . . 122.4(4)
C38 C37 H37 . . 118.8
C36 C37 H37 . . 118.8
C37 C38 C33 . . 118.1(3)
C37 C38 C40 . . 113.7(4)
C33 C38 C40 . . 128.1(3)
O5 C39 O6 . . 122.1(4)
O5 C39 C33 . . 118.9(3)
O6 C39 C33 . . 119.0(4)
O7 C40 O8 . . 120.6(5)
O7 C40 C38 . . 120.3(5)
O8 C40 C38 . . 119.1(4)
H1O9 O9 H2O9 . . 116(4)
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
Co O1 . 2.066(2) yes
Co O2 . 2.082(2) yes
Co N1 . 2.139(2) yes
Co N2 . 2.136(2) yes
Co N3 . 2.134(2) yes
Co N4 . 2.170(3) yes
N1 C1 . 1.327(4) ?
N1 C12 . 1.359(4) ?
N2 C10 . 1.327(4) ?
N2 C11 . 1.358(4) ?
C1 C2 . 1.397(5) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.353(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.407(5) ?
C3 H3 . 0.9300 ?
C4 C12 . 1.406(4) ?
C4 C5 . 1.421(5) ?
C5 C6 . 1.339(5) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.440(5) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.389(5) ?
C7 C11 . 1.407(4) ?
C8 C9 . 1.363(5) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.407(5) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.429(4) ?
N3 C13 . 1.320(4) ?
N3 C24 . 1.359(3) ?
N4 C22 . 1.323(4) ?
N4 C23 . 1.357(4) ?
C13 C14 . 1.394(4) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.364(5) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.390(5) ?
C15 H15 . 0.9300 ?
C16 C24 . 1.402(4) ?
C16 C17 . 1.431(5) ?
C17 C18 . 1.340(6) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.423(5) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.392(5) ?
C19 C23 . 1.403(4) ?
C20 C21 . 1.353(6) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.395(5) ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
C23 C24 . 1.422(4) ?
O1 C31 2 1.255(3) yes
O2 C31 . 1.254(3) yes
O3 C32 . 1.222(4) yes
O4 C32 . 1.303(4) yes
O4 H1O4 . 0.84(4) ?
C25 C26 . 1.390(4) ?
C25 C30 . 1.397(4) ?
C25 C31 . 1.504(4) ?
C26 C27 . 1.379(4) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.375(5) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.380(5) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.386(4) ?
C29 H29 . 0.9300 ?
C30 C32 . 1.492(4) ?
C31 O1 2 1.255(3) ?
O5 C39 . 1.208(4) yes
O6 C39 . 1.249(4) yes
O6 H1O6 . 0.8200 ?
O7 C40 . 1.191(6) yes
O8 C40 . 1.276(6) yes
O8 H1O8 . 0.8200 ?
C33 C34 . 1.397(4) ?
C33 C38 . 1.406(5) ?
C33 C39 . 1.512(5) ?
C34 C35 . 1.362(5) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.351(6) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.384(6) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.371(5) ?
C37 H37 . 0.9300 ?
C38 C40 . 1.521(6) ?
O9 H1O9 . 0.83(5) ?
O9 H2O9 . 0.79(4) ?
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
O4 H1O4 O9 1_545 0.84(4) 1.70(3) 2.530(4) 173(4) yes
O9 H1O9 O5 1_555 0.83(5) 1.87(5) 2.698(6) 179(5) yes
O9 H2O9 O3 2_665 0.79(4) 2.04(3) 2.805(4) 162(5) yes
