#------------------------------------------------------------------------------
#$Date: 2022-11-21 10:03:30 +0200 (Mon, 21 Nov 2022) $
#$Revision: 279417 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/61/8106169.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_8106169
loop_
_publ_author_name
'Chen, Hai-Lin'
'Lai, Hong-Fang'
'Qin, Yong-Ling'
'Guo, Yue-Ning'
'Chen, Ting'
'Huang, Xiao-Yuan'
_publ_section_title
;
 Synthesis and crystal structure
 poly[aqua(μ3-2-(((7-hydroxy-3-(4-hydroxy-3-sulfonatophenyl)-4-oxo-4H-chromen-8-yl)methyl)ammonio)acetate-κ4
 O,O′:O′′:O′′′) sodium]
 monohydrate, C18H18NNaO11S
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              417
_journal_page_last               419
_journal_paper_doi               10.1515/ncrs-2017-0321
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C18 H18 N Na O11 S'
_chemical_formula_weight         479.38
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                82.883(10)
_cell_angle_beta                 76.954(12)
_cell_angle_gamma                69.729(12)
_cell_formula_units_Z            2
_cell_length_a                   8.2627(12)
_cell_length_b                   8.6490(11)
_cell_length_c                   14.1791(17)
_cell_measurement_reflns_used    1568
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3400
_cell_measurement_theta_min      3.2970
_cell_volume                     924.8(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5987
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.9557
_exptl_absorpt_correction_T_min  0.9071
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0574
_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)+(0.0779P)²+0.2116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                2465
_reflns_number_total             3262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0321_suppl.cif
_cod_data_source_block           ganna
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8106169
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.2056(4) 0.2321(4) -0.1916(2) 0.0314(7) Uani 1 1 d . . .
C2 C 0.1629(4) 0.1657(4) -0.0986(2) 0.0327(7) Uani 1 1 d . . .
H2 H 0.1271 0.0733 -0.0901 0.039 Uiso 1 1 calc R . .
C3 C 0.1730(4) 0.2348(4) -0.0200(2) 0.0313(7) Uani 1 1 d . . .
H3 H 0.1464 0.1878 0.0417 0.038 Uiso 1 1 calc R . .
C4 C 0.2233(4) 0.3769(4) -0.0309(2) 0.0281(7) Uani 1 1 d . . .
C5 C 0.2574(4) 0.4440(4) -0.1239(2) 0.0293(7) Uani 1 1 d . . .
C6 C 0.2547(4) 0.3737(4) -0.2066(2) 0.0288(7) Uani 1 1 d . . .
C7 C 0.2501(4) 0.4455(4) 0.0501(2) 0.0302(7) Uani 1 1 d . . .
C8 C 0.2790(4) 0.6048(4) 0.0304(2) 0.0288(7) Uani 1 1 d . . .
C9 C 0.3002(5) 0.6615(4) -0.0620(2) 0.0324(8) Uani 1 1 d . . .
H9 H 0.3162 0.7640 -0.0742 0.039 Uiso 1 1 calc R . .
C10 C 0.2876(4) 0.6996(4) 0.1086(2) 0.0290(7) Uani 1 1 d . . .
C11 C 0.2199(4) 0.6691(4) 0.2055(2) 0.0303(7) Uani 1 1 d . . .
H11 H 0.1681 0.5871 0.2217 0.036 Uiso 1 1 calc R . .
C12 C 0.2273(4) 0.7568(4) 0.2783(2) 0.0293(7) Uani 1 1 d . . .
C13 C 0.3028(4) 0.8809(4) 0.2561(2) 0.0310(7) Uani 1 1 d . . .
C14 C 0.3663(4) 0.9156(4) 0.1600(2) 0.0304(7) Uani 1 1 d . . .
H14 H 0.4148 1.0000 0.1439 0.037 Uiso 1 1 calc R . .
C15 C 0.3589(4) 0.8278(4) 0.0883(2) 0.0328(8) Uani 1 1 d . . .
H15 H 0.4024 0.8541 0.0242 0.039 Uiso 1 1 calc R . .
C16 C 0.3160(4) 0.4370(4) -0.3060(2) 0.0314(7) Uani 1 1 d . . .
H16A H 0.3810 0.3440 -0.3464 0.038 Uiso 1 1 calc R . .
H16B H 0.3963 0.4947 -0.3025 0.038 Uiso 1 1 calc R . .
C17 C 0.0575(4) 0.6997(4) -0.2990(2) 0.0317(7) Uani 1 1 d . . .
H17A H 0.0085 0.6660 -0.2342 0.038 Uiso 1 1 calc R . .
H17B H -0.0394 0.7592 -0.3315 0.038 Uiso 1 1 calc R . .
C18 C 0.1581(5) 0.8136(4) -0.2920(2) 0.0342(8) Uani 1 1 d . . .
N1 N 0.1710(4) 0.5506(3) -0.35277(18) 0.0304(6) Uani 1 1 d . . .
H1A H 0.2232 0.5811 -0.4105 0.046 Uiso 1 1 d R . .
H1B H 0.0975 0.4974 -0.3590 0.046 Uiso 1 1 d R . .
Na1 Na 0.3016(3) 0.9243(2) 0.49647(11) 0.0682(6) Uani 1 1 d . . .
O1 O 0.2065(3) 0.1620(3) -0.27089(16) 0.0390(6) Uani 1 1 d . . .
H1 H 0.1654 0.0841 -0.2496 0.058 Uiso 1 1 d R . .
O2 O 0.2538(4) 0.3675(3) 0.12934(16) 0.0437(7) Uani 1 1 d . . .
O3 O 0.3007(3) 0.5852(3) -0.13928(15) 0.0341(6) Uani 1 1 d . . .
O4 O 0.3125(3) 0.9639(3) 0.32874(15) 0.0385(6) Uani 1 1 d . . .
H13 H 0.3376 1.0486 0.3023 0.058 Uiso 1 1 d R . .
O5 O 0.0753(4) 0.5740(4) 0.39625(17) 0.0579(8) Uani 1 1 d . . .
O6 O 0.2752(4) 0.6683(3) 0.45350(16) 0.0478(7) Uani 1 1 d . . .
O7 O -0.0077(4) 0.8583(4) 0.43419(19) 0.0629(8) Uani 1 1 d . . .
O8 O 0.0913(3) 0.9146(3) -0.22695(17) 0.0426(6) Uani 1 1 d . . .
O9 O 0.2993(3) 0.7982(3) -0.35233(16) 0.0364(6) Uani 1 1 d . . .
O10 O 0.6423(5) 0.8129(5) 0.4942(2) 0.0921(12) Uani 1 1 d . . .
H10A H 0.7461 0.7497 0.4734 0.138 Uiso 1 1 d R . .
H10B H 0.6254 0.8004 0.5556 0.138 Uiso 1 1 d R . .
O11 O 0.4328(5) 0.2036(4) 0.2745(3) 0.0867(13) Uani 1 1 d . . .
H11A H 0.5155 0.2115 0.2979 0.130 Uiso 1 1 d R . .
H11B H 0.4008 0.2820 0.2330 0.130 Uiso 1 1 d R . .
S1 S 0.13460(13) 0.71108(11) 0.39952(6) 0.0381(3) Uani 1 1 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'
Na Na 0.0362 0.0249 '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'
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
O1 C1 C2 122.2(3) . .
O1 C1 C6 116.6(3) . .
C2 C1 C6 121.2(3) . .
C3 C2 C1 120.6(3) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C2 C3 C4 120.7(3) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C5 C4 C3 117.3(3) . .
C5 C4 C7 120.4(3) . .
C3 C4 C7 122.2(3) . .
O3 C5 C4 120.2(3) . .
O3 C5 C6 116.0(3) . .
C4 C5 C6 123.8(3) . .
C5 C6 C1 116.4(3) . .
C5 C6 C16 121.8(3) . .
C1 C6 C16 121.5(3) . .
O2 C7 C4 120.2(3) . .
O2 C7 C8 123.7(3) . .
C4 C7 C8 116.0(3) . .
C9 C8 C7 117.0(3) . .
C9 C8 C10 120.9(3) . .
C7 C8 C10 122.1(3) . .
C8 C9 O3 126.5(3) . .
C8 C9 H9 116.8 . .
O3 C9 H9 116.8 . .
C11 C10 C15 116.5(3) . .
C11 C10 C8 121.8(3) . .
C15 C10 C8 121.7(3) . .
C12 C11 C10 122.0(3) . .
C12 C11 H11 119.0 . .
C10 C11 H11 119.0 . .
C11 C12 C13 120.2(3) . .
C11 C12 S1 118.7(2) . .
C13 C12 S1 121.0(2) . .
O4 C13 C14 122.0(3) . .
O4 C13 C12 119.5(3) . .
C14 C13 C12 118.5(3) . .
C15 C14 C13 120.9(3) . .
C15 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
C14 C15 C10 121.9(3) . .
C14 C15 H15 119.1 . .
C10 C15 H15 119.1 . .
C6 C16 N1 113.9(3) . .
C6 C16 H16A 108.8 . .
N1 C16 H16A 108.8 . .
C6 C16 H16B 108.8 . .
N1 C16 H16B 108.8 . .
H16A C16 H16B 107.7 . .
N1 C17 C18 112.1(3) . .
N1 C17 H17A 109.2 . .
C18 C17 H17A 109.2 . .
N1 C17 H17B 109.2 . .
C18 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
O8 C18 O9 126.4(3) . .
O8 C18 C17 116.4(3) . .
O9 C18 C17 117.2(3) . .
O8 C18 Na1 120.9(2) . 1_554
O9 C18 Na1 38.38(15) . 1_554
C17 C18 Na1 107.40(19) . 1_554
C17 N1 C16 115.4(2) . .
C17 N1 H1A 109.5 . .
C16 N1 H1A 105.7 . .
C17 N1 H1B 105.4 . .
C16 N1 H1B 109.9 . .
H1A N1 H1B 111.0 . .
O9 Na1 O4 160.49(11) 1_556 .
O9 Na1 O6 83.86(9) 1_556 .
O4 Na1 O6 76.91(8) . .
O9 Na1 O10 106.15(11) 1_556 2_676
O4 Na1 O10 92.74(11) . 2_676
O6 Na1 O10 168.67(12) . 2_676
O9 Na1 O7 88.08(11) 1_556 2_576
O4 Na1 O7 102.74(11) . 2_576
O6 Na1 O7 114.63(12) . 2_576
O10 Na1 O7 71.78(12) 2_676 2_576
O9 Na1 O10 80.61(11) 1_556 .
O4 Na1 O10 98.60(12) . .
O6 Na1 O10 97.56(12) . .
O10 Na1 O10 79.24(15) 2_676 .
O7 Na1 O10 144.51(11) 2_576 .
O9 Na1 C18 20.01(9) 1_556 1_556
O4 Na1 C18 154.63(10) . 1_556
O6 Na1 C18 84.06(9) . 1_556
O10 Na1 C18 107.17(11) 2_676 1_556
O7 Na1 C18 70.12(10) 2_576 1_556
O10 Na1 C18 100.42(11) . 1_556
O9 Na1 S1 100.50(7) 1_556 .
O4 Na1 S1 62.59(6) . .
O6 Na1 S1 25.18(6) . .
O10 Na1 S1 150.18(11) 2_676 .
O7 Na1 S1 96.30(9) 2_576 .
O10 Na1 S1 118.74(10) . .
C18 Na1 S1 93.39(7) 1_556 .
O9 Na1 Na1 93.84(8) 1_556 2_676
O4 Na1 Na1 97.46(8) . 2_676
O6 Na1 Na1 134.98(12) . 2_676
O10 Na1 Na1 40.89(10) 2_676 2_676
O7 Na1 Na1 110.19(10) 2_576 2_676
O10 Na1 Na1 38.34(8) . 2_676
C18 Na1 Na1 107.87(8) 1_556 2_676
S1 Na1 Na1 150.26(9) . 2_676
C1 O1 H1 105.0 . .
C9 O3 C5 118.7(2) . .
C13 O4 Na1 137.68(19) . .
C13 O4 H13 106.6 . .
Na1 O4 H13 115.5 . .
S1 O6 Na1 108.69(15) . .
S1 O7 Na1 167.07(19) . 2_576
C18 O9 Na1 121.6(2) . 1_554
Na1 O10 Na1 100.76(15) 2_676 .
Na1 O10 H10A 100.7 2_676 .
Na1 O10 H10A 151.9 . .
Na1 O10 H10B 89.8 2_676 .
Na1 O10 H10B 91.9 . .
H10A O10 H10B 106.1 . .
H11A O11 H11B 111.4 . .
O5 S1 O7 112.85(18) . .
O5 S1 O6 112.14(16) . .
O7 S1 O6 111.57(16) . .
O5 S1 C12 106.23(14) . .
O7 S1 C12 107.46(16) . .
O6 S1 C12 106.10(15) . .
O5 S1 Na1 154.05(11) . .
O7 S1 Na1 72.92(13) . .
O6 S1 Na1 46.13(11) . .
C12 S1 Na1 95.23(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.340(4) .
C1 C2 1.391(4) .
C1 C6 1.396(4) .
C2 C3 1.359(4) .
C2 H2 0.9300 .
C3 C4 1.409(4) .
C3 H3 0.9300 .
C4 C5 1.382(4) .
C4 C7 1.447(4) .
C5 O3 1.367(3) .
C5 C6 1.394(4) .
C6 C16 1.490(4) .
C7 O2 1.238(4) .
C7 C8 1.462(4) .
C8 C9 1.336(4) .
C8 C10 1.485(4) .
C9 O3 1.346(3) .
C9 H9 0.9300 .
C10 C11 1.391(4) .
C10 C15 1.399(4) .
C11 C12 1.377(4) .
C11 H11 0.9300 .
C12 C13 1.390(4) .
C12 S1 1.774(3) .
C13 O4 1.357(3) .
C13 C14 1.381(4) .
C14 C15 1.366(4) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 N1 1.491(4) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 N1 1.485(4) .
C17 C18 1.517(4) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 O8 1.246(4) .
C18 O9 1.257(4) .
C18 Na1 3.129(4) 1_554
N1 H1A 0.8893 .
N1 H1B 0.9034 .
Na1 O9 2.281(3) 1_556
Na1 O4 2.346(2) .
Na1 O6 2.459(3) .
Na1 O10 2.496(3) 2_676
Na1 O7 2.572(4) 2_576
Na1 O10 2.634(5) .
Na1 C18 3.129(4) 1_556
Na1 S1 3.2314(16) .
Na1 Na1 3.953(3) 2_676
O1 H1 0.8500 .
O4 H13 0.8500 .
O5 S1 1.441(2) .
O6 S1 1.451(2) .
O7 S1 1.450(3) .
O7 Na1 2.572(4) 2_576
O9 Na1 2.281(3) 1_554
O10 Na1 2.496(3) 2_676
O10 H10A 0.8499 .
O10 H10B 0.8500 .
O11 H11A 0.8500 .
O11 H11B 0.8500 .
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
O10 H10B O11 0.85 2.35 3.192(5) 173.9 2_666
O10 H10A O7 0.85 2.45 2.972(4) 120.3 1_655
O11 H11B O2 0.85 2.02 2.763(3) 144.8 .
O11 H11A O9 0.85 1.84 2.682(3) 173.1 2_665
N1 H1B O5 0.90 1.93 2.817(3) 165.9 2_565
N1 H1A S1 0.89 2.94 3.651(3) 138.6 1_554
N1 H1A O6 0.89 1.99 2.858(3) 164.7 1_554
O1 H1 O8 0.85 1.74 2.586(3) 170.0 1_545
O4 H13 O11 0.85 1.74 2.562(3) 161.9 1_565
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
O1 C1 C2 C3 176.3(3) . . . .
C6 C1 C2 C3 -2.0(5) . . . .
C1 C2 C3 C4 1.3(5) . . . .
C2 C3 C4 C5 1.5(5) . . . .
C2 C3 C4 C7 -174.6(3) . . . .
C3 C4 C5 O3 177.6(3) . . . .
C7 C4 C5 O3 -6.2(5) . . . .
C3 C4 C5 C6 -3.9(5) . . . .
C7 C4 C5 C6 172.2(3) . . . .
O3 C5 C6 C1 -178.2(3) . . . .
C4 C5 C6 C1 3.3(5) . . . .
O3 C5 C6 C16 7.1(5) . . . .
C4 C5 C6 C16 -171.4(3) . . . .
O1 C1 C6 C5 -178.6(3) . . . .
C2 C1 C6 C5 -0.3(5) . . . .
O1 C1 C6 C16 -3.9(5) . . . .
C2 C1 C6 C16 174.5(3) . . . .
C5 C4 C7 O2 -165.6(3) . . . .
C3 C4 C7 O2 10.3(5) . . . .
C5 C4 C7 C8 12.0(5) . . . .
C3 C4 C7 C8 -172.1(3) . . . .
O2 C7 C8 C9 169.2(3) . . . .
C4 C7 C8 C9 -8.3(5) . . . .
O2 C7 C8 C10 -9.8(5) . . . .
C4 C7 C8 C10 172.7(3) . . . .
C7 C8 C9 O3 -1.2(5) . . . .
C10 C8 C9 O3 177.8(3) . . . .
C9 C8 C10 C11 162.1(3) . . . .
C7 C8 C10 C11 -18.9(5) . . . .
C9 C8 C10 C15 -15.8(5) . . . .
C7 C8 C10 C15 163.2(3) . . . .
C15 C10 C11 C12 -2.0(5) . . . .
C8 C10 C11 C12 -179.9(3) . . . .
C10 C11 C12 C13 0.5(5) . . . .
C10 C11 C12 S1 179.1(3) . . . .
C11 C12 C13 O4 -178.6(3) . . . .
S1 C12 C13 O4 2.8(4) . . . .
C11 C12 C13 C14 1.3(5) . . . .
S1 C12 C13 C14 -177.3(3) . . . .
O4 C13 C14 C15 178.4(3) . . . .
C12 C13 C14 C15 -1.4(5) . . . .
C13 C14 C15 C10 -0.1(5) . . . .
C11 C10 C15 C14 1.8(5) . . . .
C8 C10 C15 C14 179.7(3) . . . .
C5 C6 C16 N1 -98.4(3) . . . .
C1 C6 C16 N1 87.1(4) . . . .
N1 C17 C18 O8 -160.3(3) . . . .
N1 C17 C18 O9 20.2(4) . . . .
N1 C17 C18 Na1 60.5(3) . . . 1_554
C18 C17 N1 C16 64.8(3) . . . .
C6 C16 N1 C17 58.0(3) . . . .
C8 C9 O3 C5 7.5(5) . . . .
C4 C5 O3 C9 -3.5(5) . . . .
C6 C5 O3 C9 178.0(3) . . . .
C14 C13 O4 Na1 -159.9(3) . . . .
C12 C13 O4 Na1 19.9(5) . . . .
O9 Na1 O4 C13 11.2(6) 1_556 . . .
O6 Na1 O4 C13 1.6(3) . . . .
O10 Na1 O4 C13 176.9(3) 2_676 . . .
O7 Na1 O4 C13 -111.1(3) 2_576 . . .
O10 Na1 O4 C13 97.4(3) . . . .
C18 Na1 O4 C13 -40.8(5) 1_556 . . .
S1 Na1 O4 C13 -20.6(3) . . . .
Na1 Na1 O4 C13 136.1(3) 2_676 . . .
O9 Na1 O6 S1 131.28(16) 1_556 . . .
O4 Na1 O6 S1 -51.96(14) . . . .
O10 Na1 O6 S1 -76.3(7) 2_676 . . .
O7 Na1 O6 S1 46.23(17) 2_576 . . .
O10 Na1 O6 S1 -149.08(15) . . . .
C18 Na1 O6 S1 111.15(15) 1_556 . . .
Na1 Na1 O6 S1 -139.44(13) 2_676 . . .
O8 C18 O9 Na1 -95.6(3) . . . 1_554
C17 C18 O9 Na1 83.8(3) . . . 1_554
O9 Na1 O10 Na1 -108.56(12) 1_556 . . 2_676
O4 Na1 O10 Na1 91.17(12) . . . 2_676
O6 Na1 O10 Na1 168.99(12) . . . 2_676
O10 Na1 O10 Na1 0.0 2_676 . . 2_676
O7 Na1 O10 Na1 -35.4(2) 2_576 . . 2_676
C18 Na1 O10 Na1 -105.70(12) 1_556 . . 2_676
S1 Na1 O10 Na1 154.55(9) . . . 2_676
Na1 O7 S1 O5 7.4(8) 2_576 . . .
Na1 O7 S1 O6 -119.9(7) 2_576 . . .
Na1 O7 S1 C12 124.2(7) 2_576 . . .
Na1 O7 S1 Na1 -145.6(8) 2_576 . . .
Na1 O6 S1 O5 -162.83(14) . . . .
Na1 O6 S1 O7 -35.11(19) . . . .
Na1 O6 S1 C12 81.62(16) . . . .
C11 C12 S1 O5 3.5(3) . . . .
C13 C12 S1 O5 -177.9(3) . . . .
C11 C12 S1 O7 -117.6(3) . . . .
C13 C12 S1 O7 61.0(3) . . . .
C11 C12 S1 O6 123.0(3) . . . .
C13 C12 S1 O6 -58.4(3) . . . .
C11 C12 S1 Na1 168.7(3) . . . .
C13 C12 S1 Na1 -12.7(3) . . . .
O9 Na1 S1 O5 -10.8(4) 1_556 . . .
O4 Na1 S1 O5 158.9(3) . . . .
O6 Na1 S1 O5 38.7(4) . . . .
O10 Na1 S1 O5 -163.9(4) 2_676 . . .
O7 Na1 S1 O5 -100.0(3) 2_576 . . .
O10 Na1 S1 O5 74.2(3) . . . .
C18 Na1 S1 O5 -29.6(3) 1_556 . . .
Na1 Na1 S1 O5 106.7(3) 2_676 . . .
O9 Na1 S1 O7 96.51(15) 1_556 . . .
O4 Na1 S1 O7 -93.81(14) . . . .
O6 Na1 S1 O7 145.97(19) . . . .
O10 Na1 S1 O7 -56.6(2) 2_676 . . .
O7 Na1 S1 O7 7.30(18) 2_576 . . .
O10 Na1 S1 O7 -178.51(16) . . . .
C18 Na1 S1 O7 77.65(14) 1_556 . . .
Na1 Na1 S1 O7 -146.0(2) 2_676 . . .
O9 Na1 S1 O6 -49.46(17) 1_556 . . .
O4 Na1 S1 O6 120.22(17) . . . .
O10 Na1 S1 O6 157.4(3) 2_676 . . .
O7 Na1 S1 O6 -138.67(16) 2_576 . . .
O10 Na1 S1 O6 35.52(17) . . . .
C18 Na1 S1 O6 -68.32(16) 1_556 . . .
Na1 Na1 S1 O6 68.0(2) 2_676 . . .
O9 Na1 S1 C12 -156.80(14) 1_556 . . .
O4 Na1 S1 C12 12.88(13) . . . .
O6 Na1 S1 C12 -107.35(18) . . . .
O10 Na1 S1 C12 50.1(3) 2_676 . . .
O7 Na1 S1 C12 113.98(13) 2_576 . . .
O10 Na1 S1 C12 -71.83(15) . . . .
C18 Na1 S1 C12 -175.66(13) 1_556 . . .
Na1 Na1 S1 C12 -39.3(2) 2_676 . . .
