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#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/10/7021073.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_7021073
loop_
_publ_author_name
'Chen, Hong-Xia'
'Zhou, Feng'
'Ma, Yong'
'Xu, Xiao-Ping'
'Ge, Jian-Feng'
'Zhang, Yong'
'Xu, Qing-Feng'
'Lu, Jian-Mei'
_publ_section_title
;
 Preparation of coordination polymers with 8-hydroxyquinoline azo
 benzensulfonic acid as a planar multidentate ligand and the study of
 their photochemical and photo-stability properties.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4831
_journal_page_last               4839
_journal_paper_doi               10.1039/c2dt32381h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C15 H13 N3 Na2 O6 S'
_chemical_formula_sum            'C15 H13 N3 Na2 O6 S'
_chemical_formula_weight         409.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 100.721(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.261(5)
_cell_length_b                   17.726(5)
_cell_length_c                   6.0562(17)
_cell_measurement_temperature    223(2)
_cell_volume                     1715.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_sigmaI/netI    0.1021
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7897
_diffrn_reflns_theta_full        24.30
_diffrn_reflns_theta_max         24.30
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.9780
_exptl_absorpt_correction_T_min  0.8964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         2585
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0892
_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)+(0.0353P)²+4.1469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                1794
_reflns_number_total             2585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32381h.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        1715.2(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7021073
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
S1 S 0.09407(10) 0.12364(10) 0.5972(3) 0.0295(4) Uani 1 1 d .
Na1 Na 0.89909(15) 0.07253(15) 0.2697(4) 0.0349(7) Uani 1 1 d .
Na2 Na 1.00982(14) 0.19895(14) 0.0421(4) 0.0327(7) Uani 1 1 d .
O1 O 0.9330(3) 0.0822(3) -0.0833(7) 0.0399(12) Uani 1 1 d D
H1C H 0.902(3) 0.109(3) -0.172(9) 0.048 Uiso 1 1 d D
H1D H 0.958(4) 0.051(3) -0.144(10) 0.048 Uiso 1 1 d D
O2 O 0.9092(3) 0.2305(3) 0.2609(7) 0.0363(11) Uani 1 1 d D
H2C H 0.877(3) 0.210(3) 0.330(10) 0.044 Uiso 1 1 d D
H2D H 0.878(3) 0.265(3) 0.206(10) 0.044 Uiso 1 1 d D
O3 O 0.8377(2) 0.1449(2) 0.5455(7) 0.0334(11) Uani 1 1 d .
O4 O 0.0716(2) 0.1904(2) 0.7122(7) 0.0326(11) Uani 1 1 d .
O5 O 0.0849(3) 0.0552(2) 0.7235(7) 0.0368(12) Uani 1 1 d .
O6 O 0.0501(2) 0.1182(3) 0.3639(6) 0.0384(12) Uani 1 1 d .
N1 N 0.7477(3) 0.0715(3) 0.1866(9) 0.0351(14) Uani 1 1 d .
N2 N 0.4894(3) 0.1337(3) 0.4440(9) 0.0397(15) Uani 1 1 d .
N3 N 0.4595(3) 0.1597(3) 0.6074(9) 0.0441(15) Uani 1 1 d .
C1 C 0.7552(4) 0.1446(4) 0.5229(10) 0.0304(15) Uani 1 1 d .
C2 C 0.7126(4) 0.1820(4) 0.6682(11) 0.0420(18) Uani 1 1 d .
H2 H 0.7438 0.2090 0.7891 0.050 Uiso 1 1 calc R
C3 C 0.6256(4) 0.1814(4) 0.6429(12) 0.0415(18) Uani 1 1 d .
H3 H 0.5998 0.2074 0.7468 0.050 Uiso 1 1 calc R
C4 C 0.5771(4) 0.1431(4) 0.4674(11) 0.0353(16) Uani 1 1 d .
C5 C 0.6170(4) 0.1069(4) 0.3050(10) 0.0324(16) Uani 1 1 d .
C6 C 0.7054(4) 0.1068(3) 0.3316(10) 0.0274(15) Uani 1 1 d .
C7 C 0.5718(4) 0.0722(4) 0.1102(11) 0.0434(18) Uani 1 1 d .
H7 H 0.5130 0.0730 0.0797 0.052 Uiso 1 1 calc R
C8 C 0.6155(4) 0.0373(4) -0.0335(12) 0.0463(19) Uani 1 1 d .
H8 H 0.5865 0.0125 -0.1620 0.056 Uiso 1 1 calc R
C9 C 0.7035(4) 0.0382(4) 0.0100(11) 0.0420(19) Uani 1 1 d .
H9 H 0.7319 0.0140 -0.0917 0.050 Uiso 1 1 calc R
C10 C 0.3713(4) 0.1480(4) 0.5890(11) 0.0376(17) Uani 1 1 d .
C11 C 0.3387(4) 0.1729(4) 0.7682(11) 0.0428(19) Uani 1 1 d .
H11 H 0.3744 0.1954 0.8905 0.051 Uiso 1 1 calc R
C12 C 0.2546(4) 0.1658(4) 0.7737(11) 0.0440(19) Uani 1 1 d .
H12 H 0.2333 0.1821 0.8996 0.053 Uiso 1 1 calc R
C13 C 0.2016(4) 0.1340(4) 0.5888(10) 0.0289(15) Uani 1 1 d .
C14 C 0.2345(4) 0.1094(4) 0.4082(11) 0.0422(19) Uani 1 1 d .
H14 H 0.1993 0.0867 0.2856 0.051 Uiso 1 1 calc R
C15 C 0.3189(4) 0.1177(5) 0.4049(12) 0.051(2) Uani 1 1 d .
H15 H 0.3404 0.1028 0.2779 0.061 Uiso 1 1 calc R
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 S1 O5 111.5(3) . .
O4 S1 O6 113.2(3) . .
O5 S1 O6 111.9(3) . .
O4 S1 C13 105.5(3) . .
O5 S1 C13 107.5(3) . .
O6 S1 C13 106.7(3) . .
O5 Na1 O1 92.52(18) 3_656 .
O5 Na1 N1 96.03(19) 3_656 .
O1 Na1 N1 102.54(19) . .
O5 Na1 O3 124.42(16) 3_656 .
O1 Na1 O3 141.8(2) . .
N1 Na1 O3 67.62(16) . .
O5 Na1 O6 102.10(17) 3_656 1_655
O1 Na1 O6 78.33(17) . 1_655
N1 Na1 O6 161.8(2) . 1_655
O3 Na1 O6 100.25(16) . 1_655
O5 Na1 O2 170.04(17) 3_656 .
O1 Na1 O2 83.32(17) . .
N1 Na1 O2 93.71(18) . .
O3 Na1 O2 61.66(14) . .
O6 Na1 O2 68.23(15) 1_655 .
O5 Na1 Na2 127.39(13) 3_656 .
O1 Na1 Na2 47.69(14) . .
N1 Na1 Na2 121.78(16) . .
O3 Na1 Na2 104.43(13) . .
O6 Na1 Na2 46.04(11) 1_655 .
O2 Na1 Na2 44.14(10) . .
O5 Na1 H2C 170.0(9) 3_656 .
O1 Na1 H2C 97.5(9) . .
N1 Na1 H2C 82.4(11) . .
O3 Na1 H2C 45.9(7) . .
O6 Na1 H2C 79.5(11) 1_655 .
O2 Na1 H2C 16.5(4) . .
Na2 Na1 H2C 60.6(5) . .
O4 Na2 O2 80.81(17) 4_665 .
O4 Na2 O4 101.90(16) 4_665 1_654
O2 Na2 O4 157.57(18) . 1_654
O4 Na2 O6 96.38(17) 4_665 1_655
O2 Na2 O6 78.37(16) . 1_655
O4 Na2 O6 122.89(17) 1_654 1_655
O4 Na2 O1 170.54(17) 4_665 .
O2 Na2 O1 90.44(17) . .
O4 Na2 O1 87.56(16) 1_654 .
O6 Na2 O1 78.23(17) 1_655 .
O4 Na2 O2 93.09(18) 4_665 4_565
O2 Na2 O2 80.08(14) . 4_565
O4 Na2 O2 77.54(15) 1_654 4_565
O6 Na2 O2 154.70(17) 1_655 4_565
O1 Na2 O2 88.88(17) . 4_565
O4 Na2 Na1 126.84(13) 4_665 .
O2 Na2 Na1 56.05(13) . .
O4 Na2 Na1 130.09(15) 1_654 .
O6 Na2 Na1 49.58(11) 1_655 .
O1 Na2 Na1 43.93(11) . .
O2 Na2 Na1 106.65(13) 4_565 .
O4 Na2 Na2 42.64(12) 4_665 4_566
O2 Na2 Na2 44.31(13) . 4_566
O4 Na2 Na2 144.38(15) 1_654 4_566
O6 Na2 Na2 69.73(11) 1_655 4_566
O1 Na2 Na2 127.93(12) . 4_566
O2 Na2 Na2 103.07(14) 4_565 4_566
Na1 Na2 Na2 84.47(6) . 4_566
O4 Na2 Na2 83.11(14) 4_665 4_565
O2 Na2 Na2 118.16(15) . 4_565
O4 Na2 Na2 41.55(10) 1_654 4_565
O6 Na2 Na2 162.96(11) 1_655 4_565
O1 Na2 Na2 104.34(12) . 4_565
O2 Na2 Na2 41.78(11) 4_565 4_565
Na1 Na2 Na2 141.90(7) . 4_565
Na2 Na2 Na2 118.27(14) 4_566 4_565
O4 Na2 H1C 160.9(8) 4_665 .
O2 Na2 H1C 87.2(14) . .
O4 Na2 H1C 83.7(14) 1_654 .
O6 Na2 H1C 95.7(7) 1_655 .
O1 Na2 H1C 18.8(5) . .
O2 Na2 H1C 70.1(5) 4_565 .
Na1 Na2 H1C 54.2(12) . .
Na2 Na2 H1C 130.6(15) 4_566 .
Na2 Na2 H1C 89.6(10) 4_565 .
Na1 O1 Na2 88.38(18) . .
Na1 O1 H1C 115(5) . .
Na2 O1 H1C 86(5) . .
Na1 O1 H1D 126(5) . .
Na2 O1 H1D 116(5) . .
H1C O1 H1D 114(7) . .
Na2 O2 Na2 93.91(18) . 4_566
Na2 O2 Na1 79.82(16) . .
Na2 O2 Na1 121.73(19) 4_566 .
Na2 O2 H2C 140(5) . .
Na2 O2 H2C 106(5) 4_566 .
Na1 O2 H2C 60(5) . .
Na2 O2 H2D 113(5) . .
Na2 O2 H2D 101(5) 4_566 .
Na1 O2 H2D 135(5) . .
H2C O2 H2D 97(6) . .
C1 O3 Na1 117.3(4) . .
S1 O4 Na2 126.4(2) . 4_466
S1 O4 Na2 129.1(3) . 1_456
Na2 O4 Na2 95.81(16) 4_466 1_456
S1 O5 Na1 144.5(3) . 3_656
S1 O6 Na2 138.9(3) . 1_455
S1 O6 Na1 121.0(2) . 1_455
Na2 O6 Na1 84.38(15) 1_455 1_455
C9 N1 C6 117.7(5) . .
C9 N1 Na1 123.7(4) . .
C6 N1 Na1 118.6(4) . .
N3 N2 C4 113.8(5) . .
N2 N3 C10 114.2(6) . .
O3 C1 C2 123.3(6) . .
O3 C1 C6 119.3(5) . .
C2 C1 C6 117.3(6) . .
C1 C2 C3 122.9(6) . .
C1 C2 H2 118.5 . .
C3 C2 H2 118.5 . .
C4 C3 C2 120.8(6) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C3 C4 N2 123.8(6) . .
C3 C4 C5 119.0(6) . .
N2 C4 C5 117.1(6) . .
C7 C5 C6 117.0(6) . .
C7 C5 C4 122.6(6) . .
C6 C5 C4 120.3(6) . .
N1 C6 C5 123.4(6) . .
N1 C6 C1 116.9(5) . .
C5 C6 C1 119.7(5) . .
C8 C7 C5 118.5(6) . .
C8 C7 H7 120.7 . .
C5 C7 H7 120.7 . .
C7 C8 C9 120.4(7) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
N1 C9 C8 122.9(6) . .
N1 C9 H9 118.6 . .
C8 C9 H9 118.6 . .
C11 C10 C15 119.7(6) . .
C11 C10 N3 115.0(6) . .
C15 C10 N3 125.3(6) . .
C10 C11 C12 121.5(6) . .
C10 C11 H11 119.3 . .
C12 C11 H11 119.3 . .
C11 C12 C13 118.9(6) . .
C11 C12 H12 120.5 . .
C13 C12 H12 120.5 . .
C14 C13 C12 119.5(6) . .
C14 C13 S1 121.5(5) . .
C12 C13 S1 119.0(5) . .
C13 C14 C15 120.8(6) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C10 C15 C14 119.6(6) . .
C10 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O4 1.454(4) .
S1 O5 1.456(4) .
S1 O6 1.463(4) .
S1 C13 1.768(6) .
Na1 O5 2.279(5) 3_656
Na1 O1 2.311(5) .
Na1 N1 2.420(6) .
Na1 O3 2.460(5) .
Na1 O6 2.547(5) 1_655
Na1 O2 2.806(6) .
Na1 Na2 3.330(3) .
Na1 H2C 2.50(7) .
Na2 O4 2.352(5) 4_665
Na2 O2 2.356(5) .
Na2 O4 2.402(4) 1_654
Na2 O6 2.408(5) 1_655
Na2 O1 2.463(6) .
Na2 O2 2.470(5) 4_565
Na2 Na2 3.528(3) 4_566
Na2 Na2 3.528(3) 4_565
Na2 H1C 2.54(7) .
O1 H1C 0.821(10) .
O1 H1D 0.820(10) .
O2 Na2 2.470(5) 4_566
O2 H2C 0.818(10) .
O2 H2D 0.819(10) .
O3 C1 1.323(7) .
O4 Na2 2.352(5) 4_466
O4 Na2 2.402(4) 1_456
O5 Na1 2.279(5) 3_656
O6 Na2 2.408(5) 1_455
O6 Na1 2.547(5) 1_455
N1 C9 1.313(8) .
N1 C6 1.363(7) .
N2 N3 1.268(7) .
N2 C4 1.417(8) .
N3 C10 1.432(8) .
C1 C2 1.386(8) .
C1 C6 1.449(8) .
C2 C3 1.394(9) .
C2 H2 0.9400 .
C3 C4 1.378(9) .
C3 H3 0.9400 .
C4 C5 1.428(8) .
C5 C7 1.410(8) .
C5 C6 1.416(8) .
C7 C8 1.369(9) .
C7 H7 0.9400 .
C8 C9 1.406(9) .
C8 H8 0.9400 .
C9 H9 0.9400 .
C10 C11 1.367(8) .
C10 C15 1.380(9) .
C11 C12 1.381(8) .
C11 H11 0.9400 .
C12 C13 1.398(9) .
C12 H12 0.9400 .
C13 C14 1.375(8) .
C14 C15 1.385(9) .
C14 H14 0.9400 .
C15 H15 0.9400 .
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
O2 H2D O3 0.819(10) 1.93(2) 2.715(6) 161(7) 4_565
O2 H2C O3 0.818(10) 1.94(3) 2.715(6) 159(7) .
O1 H1D O5 0.820(10) 2.34(5) 2.961(6) 133(6) 1_654
O1 H1C O3 0.821(10) 1.94(3) 2.719(6) 159(7) 1_554
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_4
O5 Na1 Na2 O4 -131.1(2) 3_656 4_665
O1 Na1 Na2 O4 177.2(2) . 4_665
N1 Na1 Na2 O4 99.9(2) . 4_665
O3 Na1 Na2 O4 27.5(2) . 4_665
O6 Na1 Na2 O4 -62.9(2) 1_655 4_665
O2 Na1 Na2 O4 41.8(2) . 4_665
O5 Na1 Na2 O2 -173.0(2) 3_656 .
O1 Na1 Na2 O2 135.4(2) . .
N1 Na1 Na2 O2 58.0(2) . .
O3 Na1 Na2 O2 -14.32(18) . .
O6 Na1 Na2 O2 -104.7(2) 1_655 .
O5 Na1 Na2 O4 34.2(3) 3_656 1_654
O1 Na1 Na2 O4 -17.4(2) . 1_654
N1 Na1 Na2 O4 -94.8(2) . 1_654
O3 Na1 Na2 O4 -167.16(19) . 1_654
O6 Na1 Na2 O4 102.4(2) 1_655 1_654
O2 Na1 Na2 O4 -152.8(2) . 1_654
O5 Na1 Na2 O6 -68.2(2) 3_656 1_655
O1 Na1 Na2 O6 -119.9(2) . 1_655
N1 Na1 Na2 O6 162.8(2) . 1_655
O3 Na1 Na2 O6 90.40(19) . 1_655
O2 Na1 Na2 O6 104.7(2) . 1_655
O5 Na1 Na2 O1 51.6(2) 3_656 .
N1 Na1 Na2 O1 -77.4(2) . .
O3 Na1 Na2 O1 -149.7(2) . .
O6 Na1 Na2 O1 119.9(2) 1_655 .
O2 Na1 Na2 O1 -135.4(2) . .
O5 Na1 Na2 O2 121.7(2) 3_656 4_565
O1 Na1 Na2 O2 70.1(2) . 4_565
N1 Na1 Na2 O2 -7.2(2) . 4_565
O3 Na1 Na2 O2 -79.60(18) . 4_565
O6 Na1 Na2 O2 -170.0(2) 1_655 4_565
O2 Na1 Na2 O2 -65.29(15) . 4_565
O5 Na1 Na2 Na2 -136.23(19) 3_656 4_566
O1 Na1 Na2 Na2 172.15(18) . 4_566
N1 Na1 Na2 Na2 94.78(17) . 4_566
O3 Na1 Na2 Na2 22.42(12) . 4_566
O6 Na1 Na2 Na2 -67.99(14) 1_655 4_566
O2 Na1 Na2 Na2 36.73(15) . 4_566
O5 Na1 Na2 Na2 93.4(2) 3_656 4_565
O1 Na1 Na2 Na2 41.8(2) . 4_565
N1 Na1 Na2 Na2 -35.6(3) . 4_565
O3 Na1 Na2 Na2 -107.95(19) . 4_565
O6 Na1 Na2 Na2 161.7(2) 1_655 4_565
O2 Na1 Na2 Na2 -93.6(2) . 4_565
O5 Na1 O1 Na2 -141.44(17) 3_656 .
N1 Na1 O1 Na2 121.81(19) . .
O3 Na1 O1 Na2 52.2(3) . .
O6 Na1 O1 Na2 -39.60(16) 1_655 .
O2 Na1 O1 Na2 29.48(15) . .
O4 Na2 O1 Na1 -13.5(12) 4_665 .
O2 Na2 O1 Na1 -35.61(18) . .
O4 Na2 O1 Na1 166.74(18) 1_654 .
O6 Na2 O1 Na1 42.41(16) 1_655 .
O2 Na2 O1 Na1 -115.68(17) 4_565 .
Na2 Na2 O1 Na1 -9.9(2) 4_566 .
Na2 Na2 O1 Na1 -154.89(12) 4_565 .
O4 Na2 O2 Na2 -25.72(16) 4_665 4_566
O4 Na2 O2 Na2 -124.6(5) 1_654 4_566
O6 Na2 O2 Na2 72.81(15) 1_655 4_566
O1 Na2 O2 Na2 150.70(18) . 4_566
O2 Na2 O2 Na2 -120.5(3) 4_565 4_566
Na1 Na2 O2 Na2 121.56(18) . 4_566
Na2 Na2 O2 Na2 -102.74(18) 4_565 4_566
O4 Na2 O2 Na1 -147.27(16) 4_665 .
O4 Na2 O2 Na1 113.8(5) 1_654 .
O6 Na2 O2 Na1 -48.75(14) 1_655 .
O1 Na2 O2 Na1 29.14(15) . .
O2 Na2 O2 Na1 117.93(14) 4_565 .
Na2 Na2 O2 Na1 -121.56(18) 4_566 .
Na2 Na2 O2 Na1 135.70(12) 4_565 .
O5 Na1 O2 Na2 34.2(10) 3_656 .
O1 Na1 O2 Na2 -31.51(17) . .
N1 Na1 O2 Na2 -133.72(17) . .
O3 Na1 O2 Na2 164.21(19) . .
O6 Na1 O2 Na2 48.56(14) 1_655 .
O5 Na1 O2 Na2 -54.0(11) 3_656 4_566
O1 Na1 O2 Na2 -119.8(2) . 4_566
N1 Na1 O2 Na2 138.0(2) . 4_566
O3 Na1 O2 Na2 75.9(2) . 4_566
O6 Na1 O2 Na2 -39.74(19) 1_655 4_566
Na2 Na1 O2 Na2 -88.3(2) . 4_566
O5 Na1 O3 C1 -78.1(5) 3_656 .
O1 Na1 O3 C1 85.3(5) . .
N1 Na1 O3 C1 3.6(4) . .
O6 Na1 O3 C1 169.5(4) 1_655 .
O2 Na1 O3 C1 111.2(4) . .
Na2 Na1 O3 C1 122.4(4) . .
O5 S1 O4 Na2 -147.2(3) . 4_466
O6 S1 O4 Na2 -20.0(4) . 4_466
C13 S1 O4 Na2 96.4(3) . 4_466
O5 S1 O4 Na2 -7.6(4) . 1_456
O6 S1 O4 Na2 119.7(3) . 1_456
C13 S1 O4 Na2 -124.0(3) . 1_456
O4 S1 O5 Na1 -178.1(4) . 3_656
O6 S1 O5 Na1 53.9(5) . 3_656
C13 S1 O5 Na1 -63.0(5) . 3_656
O4 S1 O6 Na2 42.2(4) . 1_455
O5 S1 O6 Na2 169.3(3) . 1_455
C13 S1 O6 Na2 -73.4(4) . 1_455
O4 S1 O6 Na1 -78.7(3) . 1_455
O5 S1 O6 Na1 48.4(4) . 1_455
C13 S1 O6 Na1 165.7(3) . 1_455
O5 Na1 N1 C9 -57.3(6) 3_656 .
O1 Na1 N1 C9 36.6(6) . .
O3 Na1 N1 C9 177.8(6) . .
O6 Na1 N1 C9 127.4(6) 1_655 .
O2 Na1 N1 C9 120.6(5) . .
Na2 Na1 N1 C9 84.3(6) . .
O5 Na1 N1 C6 122.1(4) 3_656 .
O1 Na1 N1 C6 -144.0(4) . .
O3 Na1 N1 C6 -2.8(4) . .
O6 Na1 N1 C6 -53.3(8) 1_655 .
O2 Na1 N1 C6 -60.0(4) . .
Na2 Na1 N1 C6 -96.3(4) . .
C4 N2 N3 C10 -177.9(6) . .
Na1 O3 C1 C2 179.1(5) . .
Na1 O3 C1 C6 -4.2(7) . .
O3 C1 C2 C3 179.9(7) . .
C6 C1 C2 C3 3.1(10) . .
C1 C2 C3 C4 -0.5(11) . .
C2 C3 C4 N2 173.4(7) . .
C2 C3 C4 C5 -2.9(11) . .
N3 N2 C4 C3 -4.2(10) . .
N3 N2 C4 C5 172.2(6) . .
C3 C4 C5 C7 -174.4(7) . .
N2 C4 C5 C7 9.0(10) . .
C3 C4 C5 C6 3.6(10) . .
N2 C4 C5 C6 -173.0(6) . .
C9 N1 C6 C5 2.3(9) . .
Na1 N1 C6 C5 -177.2(5) . .
C9 N1 C6 C1 -178.7(6) . .
Na1 N1 C6 C1 1.9(7) . .
C7 C5 C6 N1 -3.8(10) . .
C4 C5 C6 N1 178.1(6) . .
C7 C5 C6 C1 177.2(6) . .
C4 C5 C6 C1 -0.9(9) . .
O3 C1 C6 N1 1.6(9) . .
C2 C1 C6 N1 178.6(6) . .
O3 C1 C6 C5 -179.3(6) . .
C2 C1 C6 C5 -2.4(9) . .
C6 C5 C7 C8 3.5(10) . .
C4 C5 C7 C8 -178.5(7) . .
C5 C7 C8 C9 -1.9(11) . .
C6 N1 C9 C8 -0.4(10) . .
Na1 N1 C9 C8 179.0(5) . .
C7 C8 C9 N1 0.2(12) . .
N2 N3 C10 C11 177.4(6) . .
N2 N3 C10 C15 -5.7(11) . .
C15 C10 C11 C12 2.6(12) . .
N3 C10 C11 C12 179.6(7) . .
C10 C11 C12 C13 -1.5(11) . .
C11 C12 C13 C14 1.1(10) . .
C11 C12 C13 S1 179.1(6) . .
O4 S1 C13 C14 -144.6(6) . .
O5 S1 C13 C14 96.4(6) . .
O6 S1 C13 C14 -23.8(6) . .
O4 S1 C13 C12 37.5(6) . .
O5 S1 C13 C12 -81.6(6) . .
O6 S1 C13 C12 158.2(5) . .
C12 C13 C14 C15 -1.8(11) . .
S1 C13 C14 C15 -179.7(6) . .
C11 C10 C15 C14 -3.2(12) . .
N3 C10 C15 C14 -179.9(7) . .
C13 C14 C15 C10 2.8(12) . .
loop_
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1 PubChem 168347867
