#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/70/2227067.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_2227067
loop_
_publ_author_name
'Xu, Liang'
'Gu, Li-Yan'
'Yang, Yan-Yun'
'Wang, Bing'
'Kang, Ting-Guo'
_publ_section_title
;
 {2-[2-(Carboxymethoxy)phenoxy]acetato}[2,2'-(o-phenylenedioxy)diacetic
 acid]sodium 4,4'-bipyridine hemisolvate monohydrate
;
_journal_coeditor_code           SI2266
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m867
_journal_paper_doi               10.1107/S1600536810024797
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Na (C10 H9 O6) (C10 H10 O6)], 0.5C10 H8 N2, H2 O'
_chemical_formula_moiety         'C20 H19 Na O12, 0.5(C10 H8 N2), H2 O'
_chemical_formula_sum            'C25 H25 N Na O13'
_chemical_formula_weight         570.45
_chemical_name_systematic
;
{2-[2-(Carboxymethoxy)phenoxy]acetato}[2,2'-(o-phenylenedioxy)diacetic
acid]sodium 4,4'-bipyridine hemisolvate monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.08(2)
_cell_angle_beta                 102.03(2)
_cell_angle_gamma                103.17(2)
_cell_formula_units_Z            2
_cell_length_a                   8.427(4)
_cell_length_b                   13.135(7)
_cell_length_c                   13.411(9)
_cell_measurement_reflns_used    9090
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.09
_cell_volume                     1277.9(13)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω scan'
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9959
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.9722
_exptl_absorpt_correction_T_min  0.9684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.431
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         4457
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1059P)²+1.3876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1977
_refine_ls_wR_factor_ref         0.2131
_reflns_number_gt                3497
_reflns_number_total             4457
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            si2266.cif
_cod_data_source_block           I
_cod_database_code               2227067
_cod_database_fobs_code          2227067
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_disorder_assembly
_atom_site_disorder_group
N N1A 0.6188(9) 0.2495(3) 0.2549(4) 0.057(3) Uani d PGDU 0.682(17) A 1
C C21A 0.5554(11) 0.1402(4) 0.2509(3) 0.051(2) Uani d PGDU 0.682(17) A 1
H H21A 0.5436 0.1326 0.3156 0.062 Uiso calc PR 0.682(17) A 1
C C22A 0.5096(11) 0.0423(3) 0.1503(4) 0.0451(19) Uani d PGDU 0.682(17) A 1
H H22A 0.4672 -0.0309 0.1476 0.054 Uiso calc PR 0.682(17) A 1
C C23A 0.5272(8) 0.0536(4) 0.0537(3) 0.042(3) Uani d PGDU 0.682(17) . 1
C C24A 0.5907(14) 0.1629(6) 0.0577(5) 0.050(2) Uani d PGDU 0.682(17) A 1
H H24A 0.6024 0.1706 -0.0069 0.060 Uiso calc PR 0.682(17) A 1
C C25A 0.6365(14) 0.2609(4) 0.1583(6) 0.061(3) Uani d PGDU 0.682(17) A 1
H H25A 0.6789 0.3340 0.1610 0.073 Uiso calc PR 0.682(17) A 1
N N1B 0.591(2) 0.2514(7) 0.2486(8) 0.062(7) Uani d PGDU 0.318(17) A 2
C C21B 0.461(3) 0.1518(9) 0.2270(11) 0.067(5) Uani d PGDU 0.318(17) A 2
H H21B 0.4017 0.1518 0.2782 0.080 Uiso calc PR 0.318(17) A 2
C C22B 0.420(3) 0.0521(7) 0.1287(11) 0.056(5) Uani d PGDU 0.318(17) A 2
H H22B 0.3333 -0.0145 0.1142 0.067 Uiso calc PR 0.318(17) A 2
C C23B 0.509(2) 0.0521(9) 0.0521(7) 0.049(8) Uani d PGDU 0.318(17) . 2
C C24B 0.6381(16) 0.1517(12) 0.0738(10) 0.036(4) Uani d PGDU 0.318(17) A 2
H H24B 0.6974 0.1517 0.0225 0.043 Uiso calc PR 0.318(17) A 2
C C25B 0.6791(16) 0.2514(10) 0.1720(11) 0.029(3) Uani d PGDU 0.318(17) A 2
H H25B 0.7658 0.3180 0.1865 0.034 Uiso calc PR 0.318(17) A 2
C C1 1.2333(5) 0.9344(3) 0.3705(3) 0.0449(9) Uani d . 1 . .
C C2 1.2214(5) 0.9812(3) 0.4873(3) 0.0427(9) Uani d . 1 . .
H H2A 1.3347 1.0083 0.5419 0.051 Uiso calc R 1 . .
H H2B 1.1801 1.0465 0.4995 0.051 Uiso calc R 1 . .
C C3 1.1024(5) 0.9213(3) 0.6109(3) 0.0393(8) Uani d . 1 . .
C C4 1.1633(5) 1.0313(3) 0.6957(3) 0.0496(10) Uani d . 1 . .
H H4 1.2166 1.0933 0.6827 0.060 Uiso calc R 1 . .
C C5 1.1456(6) 1.0503(4) 0.8009(4) 0.0616(12) Uani d . 1 . .
H H5 1.1865 1.1251 0.8580 0.074 Uiso calc R 1 . .
C C6 1.0677(6) 0.9588(4) 0.8206(4) 0.0633(12) Uani d . 1 . .
H H6 1.0564 0.9718 0.8913 0.076 Uiso calc R 1 . .
C C7 1.0057(6) 0.8471(4) 0.7356(3) 0.0537(10) Uani d . 1 . .
H H7 0.9524 0.7854 0.7491 0.064 Uiso calc R 1 . .
C C8 1.0231(5) 0.8276(3) 0.6309(3) 0.0404(8) Uani d . 1 . .
C C9 0.8604(5) 0.6264(3) 0.5498(3) 0.0432(9) Uani d . 1 . .
H H9A 0.7599 0.6441 0.5650 0.052 Uiso calc R 1 . .
H H9B 0.9204 0.6126 0.6111 0.052 Uiso calc R 1 . .
C C10 0.8062(5) 0.5200(3) 0.4395(3) 0.0424(9) Uani d . 1 . .
C C11 1.4603(5) 0.7310(3) 0.4655(3) 0.0405(8) Uani d . 1 . .
C C12 1.4237(5) 0.6162(3) 0.3699(3) 0.0441(9) Uani d . 1 . .
H H12A 1.4988 0.6235 0.3251 0.053 Uiso calc R 1 . .
H H12B 1.4432 0.5606 0.3987 0.053 Uiso calc R 1 . .
C C13 1.1877(5) 0.4758(3) 0.2073(3) 0.0453(9) Uani d . 1 . .
C C14 1.2722(7) 0.3957(4) 0.1820(4) 0.0633(12) Uani d . 1 . .
H H14 1.3785 0.4095 0.2312 0.076 Uiso calc R 1 . .
C C15 1.1982(8) 0.2955(4) 0.0837(5) 0.0784(16) Uani d . 1 . .
H H15 1.2553 0.2419 0.0665 0.094 Uiso calc R 1 . .
C C16 1.0408(7) 0.2740(4) 0.0108(4) 0.0755(16) Uani d . 1 . .
H H16 0.9909 0.2051 -0.0544 0.091 Uiso calc R 1 . .
C C17 0.9552(6) 0.3544(4) 0.0336(4) 0.0629(13) Uani d . 1 . .
H H17 0.8508 0.3408 -0.0174 0.076 Uiso calc R 1 . .
C C18 1.0267(5) 0.4546(3) 0.1329(3) 0.0454(9) Uani d . 1 . .
C C19 0.7868(5) 0.5188(4) 0.0964(3) 0.0524(11) Uani d . 1 . .
H H19A 0.7130 0.4413 0.0765 0.063 Uiso calc R 1 . .
H H19B 0.7944 0.5247 0.0274 0.063 Uiso calc R 1 . .
C C20 0.7118(5) 0.6051(4) 0.1570(4) 0.0558(11) Uani d . 1 . .
Na Na1 1.05417(13) 0.69107(9) 0.36791(8) 0.0184(3) Uani d . 1 . .
O O1 1.3113(4) 1.0102(3) 0.3415(3) 0.0670(9) Uani d . 1 . .
H H62 1.3358 1.0765 0.3903 0.100 Uiso d R 1 . .
O O2 1.1770(4) 0.8307(2) 0.3072(2) 0.0532(7) Uani d . 1 . .
O O3 1.1079(3) 0.8946(2) 0.5032(2) 0.0402(6) Uani d . 1 . .
O O4 0.9707(3) 0.7210(2) 0.5416(2) 0.0451(6) Uani d . 1 . .
O O5 0.8786(4) 0.5185(2) 0.3693(2) 0.0567(8) Uani d . 1 . .
O O6 0.6840(5) 0.4372(2) 0.4313(3) 0.0691(10) Uani d . 1 . .
H H61 0.6665 0.3817 0.3714 0.104 Uiso d R 1 . .
O O7 1.3450(4) 0.7679(3) 0.4858(2) 0.0601(8) Uani d . 1 . .
O O8 1.6201(3) 0.7822(2) 0.5237(3) 0.0588(8) Uani d . 1 . .
O O9 1.2474(3) 0.5785(2) 0.3023(2) 0.0503(7) Uani d . 1 . .
O O10 0.9534(3) 0.5391(2) 0.1663(2) 0.0499(7) Uani d . 1 . .
O O11 0.7838(4) 0.6794(3) 0.2531(3) 0.0636(8) Uani d . 1 . .
O O12 0.5598(4) 0.5927(4) 0.0985(3) 0.0941(14) Uani d . 1 . .
H H121 0.5767 0.5753 0.0368 0.141 Uiso d R 1 . .
O O13 0.4114(5) 0.7809(3) 0.1738(4) 0.0892(12) Uani d . 1 . .
H H131 0.4615 0.7313 0.1724 0.134 Uiso d R 1 . .
H H132 0.3730 0.8057 0.2284 0.134 Uiso d R 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'
Na Na 0.0362 0.0249 '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
C21A N1A C25A . . 120.0 ?
C22A C21A N1A . . 120.0 ?
C22A C21A H21A . . 120.0 ?
N1A C21A H21A . . 120.0 ?
C21A C22A C23A . . 120.0 ?
C21A C22A H22A . . 120.0 ?
C23A C22A H22A . . 120.0 ?
C24A C23A C22A . . 120.0 ?
C24A C23A C23A . 2_655 121.5(7) ?
C22A C23A C23A . 2_655 118.5(8) ?
C23A C24A C25A . . 120.0 ?
C23A C24A H24A . . 120.0 ?
C25A C24A H24A . . 120.0 ?
C24A C25A N1A . . 120.0 ?
C24A C25A H25A . . 120.0 ?
N1A C25A H25A . . 120.0 ?
C21B N1B C25B . . 120.0 ?
N1B C21B C22B . . 120.0 ?
N1B C21B H21B . . 120.0 ?
C22B C21B H21B . . 120.0 ?
C23B C22B C21B . . 120.0 ?
C23B C22B H22B . . 120.0 ?
C21B C22B H22B . . 120.0 ?
C24B C23B C22B . . 120.0 ?
C24B C23B C23B . 2_655 113.6(18) ?
C22B C23B C23B . 2_655 126.1(18) ?
C23B C24B C25B . . 120.0 ?
C23B C24B H24B . . 120.0 ?
C25B C24B H24B . . 120.0 ?
C24B C25B N1B . . 120.0 ?
C24B C25B H25B . . 120.0 ?
N1B C25B H25B . . 120.0 ?
O2 C1 O1 . . 121.8(4) ?
O2 C1 C2 . . 122.7(4) ?
O1 C1 C2 . . 115.4(3) ?
O3 C2 C1 . . 110.6(3) ?
O3 C2 H2A . . 109.5 ?
C1 C2 H2A . . 109.5 ?
O3 C2 H2B . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 108.1 ?
C4 C3 O3 . . 124.4(4) ?
C4 C3 C8 . . 119.8(4) ?
O3 C3 C8 . . 115.8(3) ?
C3 C4 C5 . . 120.2(4) ?
C3 C4 H4 . . 119.9 ?
C5 C4 H4 . . 119.9 ?
C6 C5 C4 . . 120.1(4) ?
C6 C5 H5 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C5 C6 C7 . . 120.2(4) ?
C5 C6 H6 . . 119.9 ?
C7 C6 H6 . . 119.9 ?
C8 C7 C6 . . 119.9(4) ?
C8 C7 H7 . . 120.0 ?
C6 C7 H7 . . 120.0 ?
O4 C8 C7 . . 125.0(4) ?
O4 C8 C3 . . 115.3(3) ?
C7 C8 C3 . . 119.7(3) ?
O4 C9 C10 . . 108.7(3) ?
O4 C9 H9A . . 109.9 ?
C10 C9 H9A . . 109.9 ?
O4 C9 H9B . . 109.9 ?
C10 C9 H9B . . 109.9 ?
H9A C9 H9B . . 108.3 ?
O5 C10 O6 . . 126.2(4) ?
O5 C10 C9 . . 120.8(3) ?
O6 C10 C9 . . 113.0(3) ?
O7 C11 O8 . . 124.7(4) ?
O7 C11 C12 . . 121.4(3) ?
O8 C11 C12 . . 113.8(3) ?
O9 C12 C11 . . 107.5(3) ?
O9 C12 H12A . . 110.2 ?
C11 C12 H12A . . 110.2 ?
O9 C12 H12B . . 110.2 ?
C11 C12 H12B . . 110.2 ?
H12A C12 H12B . . 108.5 ?
O9 C13 C14 . . 125.3(4) ?
O9 C13 C18 . . 114.6(3) ?
C14 C13 C18 . . 120.1(4) ?
C15 C14 C13 . . 119.7(5) ?
C15 C14 H14 . . 120.2 ?
C13 C14 H14 . . 120.2 ?
C16 C15 C14 . . 120.6(5) ?
C16 C15 H15 . . 119.7 ?
C14 C15 H15 . . 119.7 ?
C15 C16 C17 . . 120.6(4) ?
C15 C16 H16 . . 119.7 ?
C17 C16 H16 . . 119.7 ?
C18 C17 C16 . . 119.5(4) ?
C18 C17 H17 . . 120.3 ?
C16 C17 H17 . . 120.3 ?
O10 C18 C17 . . 125.0(4) ?
O10 C18 C13 . . 115.4(3) ?
C17 C18 C13 . . 119.6(4) ?
O10 C19 C20 . . 109.9(3) ?
O10 C19 H19A . . 109.7 ?
C20 C19 H19A . . 109.7 ?
O10 C19 H19B . . 109.7 ?
C20 C19 H19B . . 109.7 ?
H19A C19 H19B . . 108.2 ?
O11 C20 O12 . . 122.4(5) ?
O11 C20 C19 . . 123.8(4) ?
O12 C20 C19 . . 113.8(4) ?
O7 Na1 O2 . . 78.09(12) ?
O7 Na1 O11 . . 160.33(12) ?
O2 Na1 O11 . . 84.79(12) ?
O7 Na1 O5 . . 116.02(13) ?
O2 Na1 O5 . . 162.48(11) ?
O11 Na1 O5 . . 82.69(12) ?
O7 Na1 O4 . . 87.39(12) ?
O2 Na1 O4 . . 129.15(10) ?
O11 Na1 O4 . . 96.11(12) ?
O5 Na1 O4 . . 64.66(10) ?
O7 Na1 O3 . . 72.13(10) ?
O2 Na1 O3 . . 66.79(10) ?
O11 Na1 O3 . . 92.31(11) ?
O5 Na1 O3 . . 125.85(11) ?
O4 Na1 O3 . . 62.37(9) ?
O7 Na1 O9 . . 63.92(10) ?
O2 Na1 O9 . . 90.25(11) ?
O11 Na1 O9 . . 126.36(11) ?
O5 Na1 O9 . . 87.35(11) ?
O4 Na1 O9 . . 126.16(10) ?
O3 Na1 O9 . . 133.82(10) ?
O7 Na1 O10 . . 123.12(11) ?
O2 Na1 O10 . . 88.79(11) ?
O11 Na1 O10 . . 65.49(11) ?
O5 Na1 O10 . . 74.88(11) ?
O4 Na1 O10 . . 137.55(10) ?
O3 Na1 O10 . . 148.93(10) ?
O9 Na1 O10 . . 61.03(9) ?
C1 O1 H62 . . 111.3 ?
C1 O2 Na1 . . 121.2(3) ?
C3 O3 C2 . . 116.6(3) ?
C3 O3 Na1 . . 121.5(2) ?
C2 O3 Na1 . . 115.1(2) ?
C8 O4 C9 . . 117.2(3) ?
C8 O4 Na1 . . 122.4(2) ?
C9 O4 Na1 . . 120.3(2) ?
C10 O5 Na1 . . 123.5(2) ?
C10 O6 H61 . . 107.1 ?
C11 O7 Na1 . . 126.1(3) ?
C13 O9 C12 . . 117.2(3) ?
C13 O9 Na1 . . 122.5(2) ?
C12 O9 Na1 . . 120.0(2) ?
C18 O10 C19 . . 117.3(3) ?
C18 O10 Na1 . . 121.9(2) ?
C19 O10 Na1 . . 117.8(2) ?
C20 O11 Na1 . . 122.4(3) ?
C20 O12 H121 . . 97.1 ?
H131 O13 H132 . . 117.5 ?
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
N1A C21A . 1.3900 ?
N1A C25A . 1.3900 ?
C21A C22A . 1.3900 ?
C21A H21A . 0.9300 ?
C22A C23A . 1.3900 ?
C22A H22A . 0.9300 ?
C23A C24A . 1.3900 ?
C23A C23A 2_655 1.497(7) ?
C24A C25A . 1.3900 ?
C24A H24A . 0.9300 ?
C25A H25A . 0.9300 ?
N1B C21B . 1.3900 ?
N1B C25B . 1.3900 ?
C21B C22B . 1.3900 ?
C21B H21B . 0.9300 ?
C22B C23B . 1.3900 ?
C22B H22B . 0.9300 ?
C23B C24B . 1.3900 ?
C23B C23B 2_655 1.516(12) ?
C24B C25B . 1.3900 ?
C24B H24B . 0.9300 ?
C25B H25B . 0.9300 ?
C1 O2 . 1.227(5) ?
C1 O1 . 1.289(5) ?
C1 C2 . 1.497(6) ?
C2 O3 . 1.421(5) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.372(5) ?
C3 O3 . 1.373(5) ?
C3 C8 . 1.403(6) ?
C4 C5 . 1.387(6) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.375(7) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.387(6) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.379(6) ?
C7 H7 . 0.9300 ?
C8 O4 . 1.372(4) ?
C9 O4 . 1.426(5) ?
C9 C10 . 1.513(5) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 O5 . 1.221(5) ?
C10 O6 . 1.269(5) ?
C11 O7 . 1.217(5) ?
C11 O8 . 1.283(5) ?
C11 C12 . 1.499(5) ?
C12 O9 . 1.434(5) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 O9 . 1.372(4) ?
C13 C14 . 1.383(6) ?
C13 C18 . 1.407(6) ?
C14 C15 . 1.376(6) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.373(8) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.391(7) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.382(6) ?
C17 H17 . 0.9300 ?
C18 O10 . 1.373(5) ?
C19 O10 . 1.421(5) ?
C19 C20 . 1.491(7) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 O11 . 1.218(5) ?
C20 O12 . 1.294(5) ?
Na1 O7 . 2.374(3) ?
Na1 O2 . 2.379(3) ?
Na1 O11 . 2.407(3) ?
Na1 O5 . 2.416(3) ?
Na1 O4 . 2.495(3) ?
Na1 O3 . 2.501(3) ?
Na1 O9 . 2.524(3) ?
Na1 O10 . 2.531(3) ?
O1 H62 . 0.8261 ?
O6 H61 . 0.8239 ?
O12 H121 . 0.8280 ?
O13 H131 . 0.8502 ?
O13 H132 . 0.8500 ?
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
O1 H62 O8 2_876 0.83 1.70 2.517(4) 172.5
O6 H61 N1B . 0.82 1.76 2.568(7) 168.3
O6 H61 N1A . 0.82 1.76 2.573(5) 170.7
O13 H132 O2 1_455 0.85 2.16 2.958(5) 155.7
