#------------------------------------------------------------------------------
#$Date: 2023-05-16 11:05:35 +0300 (Tue, 16 May 2023) $
#$Revision: 283803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/26/2222686.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_2222686
loop_
_publ_author_name
'Khan, Islam Ullah'
'Arshad, Muhammad Nadeem'
'Akkurt, Mehmet'
'Mustafa, Ghulam'
'Shafiq, Muhammad'
_publ_section_title
;
 Poly[hemi-μ-aqua-[μ-2-(2-bromobenzenesulfonamido)benzoato]sodium(I)]
;
_journal_coeditor_code           FJ2240
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m982
_journal_paper_doi               10.1107/S1600536809028505
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Na (C13 H9 Br1 N1 O4 S1) (H2 O1)0.5]'
_chemical_formula_moiety         'Na +, C13 H9 Br1 N1 O4 S1 +, 0.5(H2 O1)'
_chemical_formula_sum            'C13 H10 Br N Na O4.5 S'
_chemical_formula_weight         387.18
_chemical_name_systematic
;
Poly[hemi-μ-aqua-[μ-2-(2-bromobenzenesulfonamido)benzoato]sodium(I)]
;
_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
_cell_angle_alpha                97.717(2)
_cell_angle_beta                 101.837(2)
_cell_angle_gamma                101.467(2)
_cell_formula_units_Z            4
_cell_length_a                   9.1683(6)
_cell_length_b                   9.2722(5)
_cell_length_c                   18.4183(12)
_cell_measurement_reflns_used    6020
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.30
_cell_volume                     1476.64(16)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28784
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.25
_diffrn_reflns_theta_max         27.25
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    2.972
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'rod like'
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.782
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6503
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0489
_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)+(0.0517P)²+1.0386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                3926
_reflns_number_total             6503
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fj2240.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2023-05-16
Formula fixed to be consistent with Z
                 miguel
;
_cod_original_formula_sum            'C26 H20 Br2 N2 Na2 O9 S2'
_cod_database_code               2222686
_cod_database_fobs_code          2222686
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Br Br1 0.18494(11) 0.21756(9) 0.03270(3) 0.1272(4) Uani . . 1.000
Br Br2 0.67855(10) 0.41062(7) 0.04707(4) 0.1172(3) Uani . . 1.000
S S1 0.30302(9) 0.42033(9) 0.38850(5) 0.0285(3) Uani . . 1.000
S S2 0.65226(10) -0.10753(12) 0.24430(5) 0.0439(3) Uani . . 1.000
Na Na1 0.52561(13) 0.19278(13) 0.50701(7) 0.0316(4) Uani . . 1.000
Na Na2 -0.05909(14) -0.09081(14) 0.41846(7) 0.0344(4) Uani . . 1.000
O O1 0.3932(2) 0.3272(3) 0.42249(13) 0.0385(8) Uani . . 1.000
O O2 0.3634(3) 0.5784(2) 0.40534(13) 0.0405(8) Uani . . 1.000
O O3 -0.0218(2) 0.1828(2) 0.46798(12) 0.0319(7) Uani . . 1.000
O O4 -0.2643(3) 0.1894(3) 0.46144(16) 0.0469(9) Uani . . 1.000
O O5 0.6421(3) -0.2446(3) 0.19591(15) 0.0580(11) Uani . . 1.000
O O6 0.7791(3) -0.0561(3) 0.30905(14) 0.0546(10) Uani . . 1.000
O O7 0.4069(2) -0.0348(2) 0.39614(12) 0.0332(7) Uani . . 1.000
O O8 0.1636(2) -0.0201(3) 0.38076(13) 0.0401(8) Uani . . 1.000
O O9 0.2820(3) 0.1057(2) 0.53176(13) 0.0327(7) Uani . . 1.000
N N1 0.1423(3) 0.3765(3) 0.41057(16) 0.0347(9) Uani . . 1.000
N N2 0.5022(3) -0.1155(4) 0.27713(17) 0.0491(10) Uani . . 1.000
C C1 0.2647(4) 0.3679(3) 0.28966(19) 0.0328(11) Uani . . 1.000
C C2 0.3375(5) 0.4607(5) 0.2488(2) 0.0538(14) Uani . . 1.000
C C3 0.3153(6) 0.4152(6) 0.1727(3) 0.0702(19) Uani . . 1.000
C C4 0.2172(6) 0.2803(5) 0.1381(2) 0.0633(18) Uani . . 1.000
C C5 0.1437(7) 0.1906(5) 0.1779(3) 0.081(2) Uani . . 1.000
C C6 0.1672(5) 0.2339(4) 0.2550(2) 0.0611(14) Uani . . 1.000
C C7 0.0134(3) 0.4363(3) 0.39122(18) 0.0286(10) Uani . . 1.000
C C8 0.0127(4) 0.5507(4) 0.3489(2) 0.0389(11) Uani . . 1.000
C C9 -0.1154(4) 0.6063(4) 0.3323(2) 0.0446(14) Uani . . 1.000
C C10 -0.2422(4) 0.5563(4) 0.3587(2) 0.0438(14) Uani . . 1.000
C C11 -0.2430(4) 0.4413(4) 0.3987(2) 0.0367(11) Uani . . 1.000
C C12 -0.1186(3) 0.3762(3) 0.41430(17) 0.0267(10) Uani . . 1.000
C C13 -0.1356(4) 0.2409(3) 0.45114(18) 0.0291(10) Uani . . 1.000
C C14 0.6572(4) 0.0334(4) 0.1895(2) 0.0457(14) Uani . . 1.000
C C15 0.6580(6) 0.1769(5) 0.2209(2) 0.0680(18) Uani . . 1.000
C C16 0.6661(6) 0.2892(5) 0.1785(3) 0.0773(19) Uani . . 1.000
C C17 0.6725(6) 0.2564(5) 0.1053(3) 0.0692(19) Uani . . 1.000
C C18 0.6702(6) 0.1148(5) 0.0723(3) 0.0756(18) Uani . . 1.000
C C19 0.6622(5) 0.0020(5) 0.1150(2) 0.0612(18) Uani . . 1.000
C C20 0.3492(4) -0.1496(4) 0.23536(19) 0.0381(11) Uani . . 1.000
C C21 0.2373(4) -0.1206(4) 0.27352(18) 0.0322(11) Uani . . 1.000
C C22 0.0858(4) -0.1555(4) 0.2323(2) 0.0406(12) Uani . . 1.000
C C23 0.0440(5) -0.2195(5) 0.1569(2) 0.0541(14) Uani . . 1.000
C C24 0.1548(5) -0.2464(5) 0.1205(2) 0.0607(16) Uani . . 1.000
C C25 0.3066(5) -0.2097(5) 0.1589(2) 0.0558(16) Uani . . 1.000
C C26 0.2723(4) -0.0542(3) 0.35624(18) 0.0302(11) Uani . . 1.000
H H1 0.13370 0.30800 0.43760 0.0420 Uiso calc R 1.000
H HW1 0.247(8) 0.094(7) 0.4844(9) 0.1760 Uiso . . 1.000
H H2 0.51700 -0.09700 0.32540 0.0590 Uiso calc R 1.000
H HW2 0.293(8) 0.022(4) 0.544(3) 0.1760 Uiso . . 1.000
H H2A 0.40110 0.55330 0.27270 0.0640 Uiso calc R 1.000
H H3 0.36620 0.47520 0.14470 0.0850 Uiso calc R 1.000
H H5 0.07730 0.09980 0.15340 0.0980 Uiso calc R 1.000
H H6 0.11740 0.17270 0.28280 0.0730 Uiso calc R 1.000
H H8 0.09900 0.58880 0.33210 0.0470 Uiso calc R 1.000
H H9 -0.11650 0.67970 0.30250 0.0530 Uiso calc R 1.000
H H10 -0.32610 0.59930 0.34980 0.0520 Uiso calc R 1.000
H H11 -0.32960 0.40600 0.41590 0.0440 Uiso calc R 1.000
H H15 0.65300 0.19850 0.27100 0.0820 Uiso calc R 1.000
H H16 0.66720 0.38630 0.19990 0.0930 Uiso calc R 1.000
H H18 0.67400 0.09410 0.02200 0.0900 Uiso calc R 1.000
H H19 0.66010 -0.09500 0.09310 0.0740 Uiso calc R 1.000
H H22 0.01040 -0.13500 0.25630 0.0490 Uiso calc R 1.000
H H23 -0.05850 -0.24410 0.13090 0.0650 Uiso calc R 1.000
H H24 0.12740 -0.28970 0.06970 0.0730 Uiso calc R 1.000
H H25 0.38120 -0.22540 0.13340 0.0670 Uiso calc R 1.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
C C 0.0033 0.0016 '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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 S1 O2 . . . 118.46(16) no
O1 S1 N1 . . . 105.18(14) no
O1 S1 C1 . . . 108.71(15) no
O2 S1 N1 . . . 111.26(16) no
O2 S1 C1 . . . 106.36(14) no
N1 S1 C1 . . . 106.28(16) no
O5 S2 O6 . . . 118.57(17) no
O5 S2 N2 . . . 110.77(18) no
O5 S2 C14 . . . 107.61(17) no
O6 S2 N2 . . . 105.12(16) no
O6 S2 C14 . . . 107.31(17) no
N2 S2 C14 . . . 106.88(18) no
O1 Na1 O7 . . . 83.84(8) no
O1 Na1 O9 . . . 84.90(8) no
O1 Na1 O4 . . 1_655 100.77(10) no
O1 Na1 O7 . . 2_656 164.17(9) no
O1 Na1 O2 . . 2_666 89.44(9) no
O7 Na1 O9 . . . 79.17(8) no
O4 Na1 O7 1_655 . . 81.64(9) no
O7 Na1 O7 . . 2_656 94.55(7) no
O2 Na1 O7 2_666 . . 171.85(9) no
O4 Na1 O9 1_655 . . 159.29(10) no
O7 Na1 O9 2_656 . . 79.34(8) no
O2 Na1 O9 2_666 . . 104.87(10) no
O4 Na1 O7 1_655 . 2_656 94.55(9) no
O2 Na1 O4 2_666 . 1_655 95.16(11) no
O2 Na1 O7 2_666 . 2_656 93.16(8) no
O3 Na2 O8 . . . 85.24(9) no
O3 Na2 O6 . . 1_455 87.43(9) no
O3 Na2 O3 . . 2_556 101.63(8) no
O3 Na2 O9 . . 2_556 81.86(8) no
O6 Na2 O8 1_455 . . 95.51(10) no
O3 Na2 O8 2_556 . . 103.49(9) no
O8 Na2 O9 . . 2_556 167.10(10) no
O3 Na2 O6 2_556 . 1_455 159.49(10) no
O6 Na2 O9 1_455 . 2_556 84.00(10) no
O3 Na2 O9 2_556 . 2_556 79.20(8) no
S1 O1 Na1 . . . 165.86(15) no
S1 O2 Na1 . . 2_666 151.44(15) no
Na2 O3 C13 . . . 117.57(18) no
Na2 O3 Na2 . . 2_556 78.37(7) no
Na2 O3 C13 2_556 . . 127.0(2) no
Na1 O4 C13 1_455 . . 156.3(2) no
S2 O6 Na2 . . 1_655 152.55(18) no
Na1 O7 C26 . . . 121.54(18) no
Na1 O7 Na1 . . 2_656 85.45(8) no
Na1 O7 C26 2_656 . . 122.43(18) no
Na2 O8 C26 . . . 149.8(2) no
Na1 O9 Na2 . . 2_556 162.49(11) no
Na1 O9 HW2 . . . 100(5) no
HW1 O9 HW2 . . . 110(6) no
Na1 O9 HW1 . . . 86(5) no
Na2 O9 HW2 2_556 . . 91(5) no
Na2 O9 HW1 2_556 . . 104(5) no
S1 N1 C7 . . . 127.9(2) no
S2 N2 C20 . . . 126.9(3) no
S1 N1 H1 . . . 116.00 no
C7 N1 H1 . . . 116.00 no
S2 N2 H2 . . . 117.00 no
C20 N2 H2 . . . 117.00 no
S1 C1 C6 . . . 119.4(3) no
C2 C1 C6 . . . 121.0(3) no
S1 C1 C2 . . . 119.5(3) no
C1 C2 C3 . . . 119.4(4) no
C2 C3 C4 . . . 119.4(5) no
Br1 C4 C3 . . . 119.5(4) no
Br1 C4 C5 . . . 119.2(4) no
C3 C4 C5 . . . 121.3(4) no
C4 C5 C6 . . . 120.0(4) no
C1 C6 C5 . . . 119.0(4) no
N1 C7 C12 . . . 118.2(3) no
N1 C7 C8 . . . 122.1(3) no
C8 C7 C12 . . . 119.8(3) no
C7 C8 C9 . . . 119.8(3) no
C8 C9 C10 . . . 121.5(3) no
C9 C10 C11 . . . 118.7(4) no
C10 C11 C12 . . . 122.1(3) no
C7 C12 C11 . . . 117.9(3) no
C7 C12 C13 . . . 123.5(3) no
C11 C12 C13 . . . 118.4(3) no
O3 C13 O4 . . . 123.6(3) no
O3 C13 C12 . . . 119.3(3) no
O4 C13 C12 . . . 117.0(3) no
C15 C14 C19 . . . 119.4(4) no
S2 C14 C15 . . . 120.3(3) no
S2 C14 C19 . . . 120.4(3) no
C14 C15 C16 . . . 120.5(4) no
C15 C16 C17 . . . 119.3(4) no
C16 C17 C18 . . . 121.6(5) no
Br2 C17 C16 . . . 118.9(4) no
Br2 C17 C18 . . . 119.5(4) no
C17 C18 C19 . . . 119.0(5) no
C14 C19 C18 . . . 120.2(4) no
N2 C20 C21 . . . 117.8(3) no
N2 C20 C25 . . . 122.4(4) no
C21 C20 C25 . . . 119.8(4) no
C20 C21 C22 . . . 117.8(3) no
C20 C21 C26 . . . 123.8(3) no
C22 C21 C26 . . . 118.4(3) no
C21 C22 C23 . . . 122.0(4) no
C22 C23 C24 . . . 119.4(4) no
C23 C24 C25 . . . 120.3(3) no
C20 C25 C24 . . . 120.6(4) no
O8 C26 C21 . . . 116.6(3) no
O7 C26 O8 . . . 124.2(3) no
O7 C26 C21 . . . 119.3(3) no
C1 C2 H2A . . . 120.00 no
C3 C2 H2A . . . 120.00 no
C2 C3 H3 . . . 120.00 no
C4 C3 H3 . . . 120.00 no
C4 C5 H5 . . . 120.00 no
C6 C5 H5 . . . 120.00 no
C1 C6 H6 . . . 121.00 no
C5 C6 H6 . . . 121.00 no
C7 C8 H8 . . . 120.00 no
C9 C8 H8 . . . 120.00 no
C8 C9 H9 . . . 119.00 no
C10 C9 H9 . . . 119.00 no
C9 C10 H10 . . . 121.00 no
C11 C10 H10 . . . 121.00 no
C10 C11 H11 . . . 119.00 no
C12 C11 H11 . . . 119.00 no
C14 C15 H15 . . . 120.00 no
C16 C15 H15 . . . 120.00 no
C15 C16 H16 . . . 120.00 no
C17 C16 H16 . . . 120.00 no
C17 C18 H18 . . . 120.00 no
C19 C18 H18 . . . 120.00 no
C14 C19 H19 . . . 120.00 no
C18 C19 H19 . . . 120.00 no
C21 C22 H22 . . . 119.00 no
C23 C22 H22 . . . 119.00 no
C22 C23 H23 . . . 120.00 no
C24 C23 H23 . . . 120.00 no
C23 C24 H24 . . . 120.00 no
C25 C24 H24 . . . 120.00 no
C20 C25 H25 . . . 120.00 no
C24 C25 H25 . . . 120.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 C4 . . 1.894(4) no
Br2 C17 . . 1.898(5) no
S1 O1 . . 1.428(3) no
S1 O2 . . 1.427(2) no
S1 N1 . . 1.598(3) no
S1 C1 . . 1.762(3) no
S2 O5 . . 1.426(3) no
S2 O6 . . 1.435(3) no
S2 N2 . . 1.605(3) no
S2 C14 . . 1.754(4) no
Na1 O1 . . 2.408(3) no
Na1 O7 . . 2.613(2) no
Na1 O9 . . 2.377(3) no
Na1 O4 . 1_655 2.257(3) no
Na1 O7 . 2_656 2.514(2) no
Na1 O2 . 2_666 2.386(2) no
Na2 O3 . . 2.508(2) no
Na2 O8 . . 2.292(2) no
Na2 O6 . 1_455 2.346(3) no
Na2 O3 . 2_556 2.397(2) no
Na2 O9 . 2_556 2.393(3) no
O3 C13 . . 1.269(4) no
O4 C13 . . 1.244(5) no
O7 C26 . . 1.265(4) no
O8 C26 . . 1.253(4) no
O9 HW2 . . 0.86(4) no
O9 HW1 . . 0.849(19) no
N1 C7 . . 1.404(4) no
N2 C20 . . 1.405(5) no
N1 H1 . . 0.8600 no
N2 H2 . . 0.8600 no
C1 C6 . . 1.364(5) no
C1 C2 . . 1.380(5) no
C2 C3 . . 1.369(6) no
C3 C4 . . 1.372(7) no
C4 C5 . . 1.352(7) no
C5 C6 . . 1.382(6) no
C7 C8 . . 1.398(5) no
C7 C12 . . 1.401(4) no
C8 C9 . . 1.369(5) no
C9 C10 . . 1.372(5) no
C10 C11 . . 1.375(5) no
C11 C12 . . 1.391(5) no
C12 C13 . . 1.501(4) no
C14 C19 . . 1.376(5) no
C14 C15 . . 1.376(6) no
C15 C16 . . 1.382(6) no
C16 C17 . . 1.358(8) no
C17 C18 . . 1.365(7) no
C18 C19 . . 1.390(6) no
C20 C21 . . 1.405(5) no
C20 C25 . . 1.387(5) no
C21 C22 . . 1.390(5) no
C21 C26 . . 1.507(5) no
C22 C23 . . 1.378(5) no
C23 C24 . . 1.371(6) no
C24 C25 . . 1.377(6) no
C2 H2A . . 0.9300 no
C3 H3 . . 0.9300 no
C5 H5 . . 0.9300 no
C6 H6 . . 0.9300 no
C8 H8 . . 0.9300 no
C9 H9 . . 0.9300 no
C10 H10 . . 0.9300 no
C11 H11 . . 0.9300 no
C15 H15 . . 0.9300 no
C16 H16 . . 0.9300 no
C18 H18 . . 0.9300 no
C19 H19 . . 0.9300 no
C22 H22 . . 0.9300 no
C23 H23 . . 0.9300 no
C24 H24 . . 0.9300 no
C25 H25 . . 0.9300 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Br1 C23 3.691(4) . 2_555 no
Br1 H19 3.1600 . 2_655 no
Br1 H23 3.0600 . 2_555 no
S1 H8 2.8000 . . no
S2 H25 2.7900 . . no
Na1 C11 3.849(4) . 1_655 no
Na2 C8 3.633(4) . 1_545 no
Na2 C9 2.926(4) . 1_545 no
Na2 C10 3.290(4) . 1_545 no
Na2 C22 3.939(4) . . no
Na1 H2 3.4000 . 2_656 no
Na1 HW2 3.01(6) . 2_656 no
Na1 H11 3.0400 . 1_655 no
Na2 HW1 2.90(7) . . no
Na2 HW2 3.44(7) . . no
Na2 H9 2.6900 . 1_545 no
Na2 H10 3.2900 . 1_545 no
Na2 H22 3.1700 . . no
Na2 H1 3.6300 . 2_556 no
O1 O9 3.229(3) . . no
O2 C8 3.117(5) . . no
O3 N1 2.588(3) . . no
O3 O9 3.212(3) . 2_556 no
O3 O9 3.054(3) . . no
O4 O7 3.195(3) . 1_455 no
O4 O9 2.730(3) . 2_556 no
O5 C25 3.103(5) . . no
O6 O9 3.171(3) . 2_656 no
O6 C13 3.378(4) . 1_655 no
O7 O9 3.184(3) . . no
O7 O4 3.195(3) . 1_655 no
O7 O9 3.124(3) . 2_656 no
O7 N2 2.595(4) . . no
O8 O9 2.768(3) . . no
O9 C13 3.311(3) . 2_556 no
O9 O8 2.768(3) . . no
O9 O3 3.054(3) . . no
O9 O3 3.212(3) . 2_556 no
O9 Na1 3.634(3) . 2_656 no
O9 O4 2.730(3) . 2_556 no
O9 O6 3.171(3) . 2_656 no
O9 O1 3.229(3) . . no
O9 O7 3.184(3) . . no
O9 Na2 3.390(3) . . no
O9 C26 3.347(4) . . no
O9 O7 3.124(3) . 2_656 no
O1 H11 2.5300 . 1_655 no
O1 HW1 2.81(6) . . no
O2 H2A 2.5200 . . no
O2 H8 2.5500 . . no
O3 HW1 2.72(7) . . no
O3 HW2 2.76(6) . 2_556 no
O3 H1 1.8800 . . no
O4 HW2 1.91(4) . 2_556 no
O4 H11 2.4100 . . no
O5 H25 2.4800 . . no
O5 H9 2.9100 . 1_645 no
O5 H19 2.5100 . . no
O6 H9 2.8000 . 1_645 no
O6 H22 2.6900 . 1_655 no
O6 HW2 2.91(6) . 2_656 no
O7 H2 1.9000 . . no
O7 HW1 2.72(6) . . no
O7 HW2 2.72(7) . 2_656 no
O8 H6 2.7400 . . no
O8 H22 2.4100 . . no
O8 HW1 1.97(3) . . no
O9 H2 2.9100 . 2_656 no
N1 O3 2.588(3) . . no
N2 O7 2.595(4) . . no
N1 H6 2.7500 . . no
C1 C8 3.391(5) . . no
C3 C25 3.537(7) . 1_565 no
C5 C22 3.462(6) . . no
C6 C21 3.519(5) . . no
C6 C22 3.488(5) . . no
C8 C1 3.391(5) . . no
C8 Na2 3.633(4) . 1_565 no
C8 O2 3.117(5) . . no
C9 Na2 2.926(4) . 1_565 no
C9 C22 3.541(5) . 1_565 no
C10 Na2 3.290(4) . 1_565 no
C11 Na1 3.849(4) . 1_455 no
C14 C25 3.430(6) . . no
C21 C6 3.519(5) . . no
C22 C6 3.488(5) . . no
C22 Na2 3.939(4) . . no
C22 C5 3.462(6) . . no
C22 C9 3.541(5) . 1_545 no
C23 Br1 3.691(4) . 2_555 no
C25 C14 3.430(6) . . no
C25 O5 3.103(5) . . no
C25 C3 3.537(7) . 1_545 no
C1 H8 2.9000 . . no
C9 H16 3.0200 . 1_455 no
C9 H22 3.0800 . 1_565 no
C10 H16 3.0000 . 1_455 no
C11 H15 2.8800 . 1_455 no
C12 H15 3.0400 . 1_455 no
C13 HW2 2.60(4) . 2_556 no
C13 H1 2.5000 . . no
C14 H25 3.0100 . . no
C19 H25 3.1000 . . no
C20 H2A 3.0300 . 1_545 no
C22 H6 3.0000 . . no
C22 H9 2.8000 . 1_545 no
C22 H5 2.9400 . . no
C23 H5 2.9300 . . no
C25 H3 3.0600 . 1_545 no
C26 HW1 2.65(4) . . no
C26 H2 2.5200 . . no
C26 H6 3.0700 . . no
H1 O3 1.8800 . . no
H1 C13 2.5000 . . no
H1 HW1 2.5800 . . no
H1 Na2 3.6300 . 2_556 no
HW1 Na2 2.90(7) . . no
HW1 O8 1.97(3) . . no
HW1 C26 2.65(4) . . no
HW1 H1 2.5800 . . no
H2 O7 1.9000 . . no
H2 C26 2.5200 . . no
H2 Na1 3.4000 . 2_656 no
H2 O9 2.9100 . 2_656 no
H2 HW2 2.5800 . 2_656 no
HW2 Na2 3.44(7) . . no
HW2 Na1 3.01(6) . 2_656 no
HW2 O4 1.91(4) . 2_556 no
HW2 C13 2.60(5) . 2_556 no
HW2 H2 2.5800 . 2_656 no
H2A O2 2.5200 . . no
H2A C20 3.0300 . 1_565 no
H2A H10 2.5300 . 1_655 no
H3 C25 3.0600 . 1_565 no
H5 C22 2.9400 . . no
H5 C23 2.9300 . . no
H6 O8 2.7400 . . no
H6 N1 2.7500 . . no
H6 C22 3.0000 . . no
H6 C26 3.0700 . . no
H8 S1 2.8000 . . no
H8 O2 2.5500 . . no
H8 C1 2.9000 . . no
H9 Na2 2.6900 . 1_565 no
H9 O5 2.9100 . 1_465 no
H9 O6 2.8000 . 1_465 no
H9 C22 2.8000 . 1_565 no
H9 H22 2.2400 . 1_565 no
H10 Na2 3.2900 . 1_565 no
H10 H2A 2.5300 . 1_455 no
H11 Na1 3.0400 . 1_455 no
H11 O1 2.5300 . 1_455 no
H11 O4 2.4100 . . no
H15 C11 2.8800 . 1_655 no
H15 C12 3.0400 . 1_655 no
H16 C9 3.0200 . 1_655 no
H16 C10 3.0000 . 1_655 no
H19 O5 2.5100 . . no
H19 Br1 3.1600 . 2_655 no
H22 Na2 3.1700 . . no
H22 O6 2.6900 . 1_455 no
H22 O8 2.4100 . . no
H22 C9 3.0800 . 1_545 no
H22 H9 2.2400 . 1_545 no
H23 Br1 3.0600 . 2_555 no
H25 S2 2.7900 . . no
H25 O5 2.4800 . . no
H25 C14 3.0100 . . no
H25 C19 3.1000 . . no
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 H1 O3 . 0.86 1.88 2.588(3) 138 yes
O9 HW1 O8 . 0.849(19) 1.97(3) 2.768(3) 156(6) yes
N2 H2 O7 . 0.86 1.90 2.595(4) 137 yes
O9 HW2 O4 2_556 0.86(4) 1.91(4) 2.730(3) 160(6) yes
C2 H2A O2 . 0.93 2.52 2.886(4) 104 yes
C8 H8 O2 . 0.93 2.55 3.117(5) 120 yes
C11 H11 O1 1_455 0.93 2.53 3.429(4) 162 yes
C11 H11 O4 . 0.93 2.41 2.732(5) 100 yes
C19 H19 O5 . 0.93 2.51 2.889(5) 105 yes
C22 H22 O8 . 0.93 2.41 2.736(4) 101 yes
C25 H25 O5 . 0.93 2.48 3.103(5) 124 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 S1 O2 Na1 . . . 2_666 -52.3(4) no
N1 S1 O2 Na1 . . . 2_666 69.8(4) no
C1 S1 O2 Na1 . . . 2_666 -174.9(3) no
O1 S1 N1 C7 . . . . 179.8(3) no
O2 S1 N1 C7 . . . . 50.3(3) no
C1 S1 N1 C7 . . . . -65.1(3) no
O2 S1 C1 C6 . . . . -161.3(3) no
N1 S1 C1 C6 . . . . -42.6(4) no
N1 S1 C1 C2 . . . . 139.5(3) no
O1 S1 C1 C2 . . . . -107.8(3) no
O2 S1 C1 C2 . . . . 20.8(4) no
O1 S1 C1 C6 . . . . 70.2(4) no
C14 S2 N2 C20 . . . . 61.3(4) no
O5 S2 N2 C20 . . . . -55.7(4) no
O6 S2 N2 C20 . . . . 175.1(3) no
O5 S2 C14 C19 . . . . -4.6(4) no
O5 S2 C14 C15 . . . . 176.2(4) no
O6 S2 C14 C15 . . . . -55.1(4) no
C14 S2 O6 Na2 . . . 1_655 -171.6(4) no
O6 S2 C14 C19 . . . . 124.1(3) no
N2 S2 C14 C19 . . . . -123.6(4) no
N2 S2 O6 Na2 . . . 1_655 74.9(4) no
O5 S2 O6 Na2 . . . 1_655 -49.6(4) no
N2 S2 C14 C15 . . . . 57.2(4) no
O9 Na1 O7 C26 2_656 2_656 . . 157.1(2) no
O7 Na1 O7 Na1 2_656 2_656 . . 0.02(12) no
O7 Na1 O7 Na1 2_656 . . 2_656 -0.02(11) no
O4 Na1 O7 Na1 1_655 . . 2_656 93.94(9) no
O9 Na1 O7 Na1 . . . 2_656 -78.22(8) no
O7 Na1 O7 C26 2_656 . . . 125.6(2) no
O4 Na1 O7 Na1 2_556 2_656 . . 81.95(9) no
O7 Na1 O4 C13 1_455 1_455 . . 159.6(6) no
O9 Na1 O4 C13 1_455 1_455 . . -178.2(5) no
O1 Na1 O7 Na1 . . . 2_656 -164.18(8) no
O1 Na1 O2 S1 2_666 2_666 . . 33.6(4) no
O9 Na1 O2 S1 2_666 2_666 . . 118.2(4) no
O7 Na1 O7 C26 2_656 2_656 . . -124.8(2) no
O4 Na1 O7 C26 1_655 . . . -140.4(2) no
O1 Na1 O4 C13 1_455 1_455 . . 77.6(6) no
O4 Na1 O7 C26 2_556 2_656 . . -42.9(2) no
O7 Na1 O4 C13 2_556 1_455 . . -106.5(6) no
O9 Na1 O7 Na1 2_656 2_656 . . -78.07(7) no
O9 Na1 O7 C26 . . . . 47.4(2) no
O1 Na1 O7 C26 . . . . -38.6(2) no
O9 Na2 O3 C13 . 2_556 . . -164.9(2) no
O3 Na2 O6 S2 2_656 1_655 . . -34.1(6) no
O6 Na2 O3 Na2 2_656 2_556 . . 114.8(3) no
O6 Na2 O8 C26 1_455 . . . -104.8(4) no
O3 Na2 O8 C26 2_556 . . . 67.4(4) no
O3 Na2 O8 C26 . . . . 168.3(4) no
O8 Na2 O3 Na2 2_556 2_556 . . -87.84(9) no
O9 Na2 O3 Na2 . 2_556 . . 79.25(7) no
O3 Na2 O3 Na2 2_556 2_556 . . 0.00(8) no
O3 Na2 O3 C13 2_556 . . . -125.8(2) no
O9 Na2 O3 C13 2_556 . . . -48.7(2) no
O8 Na2 O3 Na2 . . . 2_556 -102.82(8) no
O6 Na2 O3 Na2 1_455 . . 2_556 161.43(9) no
O3 Na2 O3 Na2 2_556 . . 2_556 0.00(8) no
O9 Na2 O3 Na2 2_556 . . 2_556 77.13(8) no
O3 Na2 O6 S2 1_655 1_655 . . -151.3(4) no
O8 Na2 O6 S2 1_655 1_655 . . 123.8(4) no
O6 Na2 O3 C13 1_455 . . . 35.6(2) no
O8 Na2 O3 C13 2_556 2_556 . . 28.1(2) no
O9 Na2 O6 S2 2_656 1_655 . . -69.2(4) no
O3 Na2 O3 C13 2_556 2_556 . . 115.9(2) no
O6 Na2 O3 C13 2_656 2_556 . . -129.3(3) no
O8 Na2 O3 C13 . . . . 131.3(2) no
Na2 O3 C13 C12 2_556 . . . 138.1(2) no
Na2 O3 C13 O4 2_556 . . . -44.1(4) no
Na2 O3 C13 C12 . . . . -125.7(2) no
Na2 O3 C13 O4 . . . . 52.2(4) no
Na1 O4 C13 C12 1_455 . . . -59.0(7) no
Na1 O4 C13 O3 1_455 . . . 123.2(5) no
Na1 O7 C26 C21 2_656 . . . -108.4(3) no
Na1 O7 C26 O8 . . . . -33.8(4) no
Na1 O7 C26 O8 2_656 . . . 72.4(3) no
Na1 O7 C26 C21 . . . . 145.4(2) no
Na2 O8 C26 C21 . . . . 76.0(5) no
Na2 O8 C26 O7 . . . . -104.8(4) no
S1 N1 C7 C12 . . . . 177.4(2) no
S1 N1 C7 C8 . . . . -1.4(5) no
S2 N2 C20 C21 . . . . -167.0(3) no
S2 N2 C20 C25 . . . . 12.9(6) no
C6 C1 C2 C3 . . . . -2.2(7) no
S1 C1 C2 C3 . . . . 175.7(4) no
S1 C1 C6 C5 . . . . -176.9(4) no
C2 C1 C6 C5 . . . . 1.0(7) no
C1 C2 C3 C4 . . . . 2.1(8) no
C2 C3 C4 Br1 . . . . 179.5(4) no
C2 C3 C4 C5 . . . . -0.9(8) no
Br1 C4 C5 C6 . . . . 179.3(4) no
C3 C4 C5 C6 . . . . -0.3(9) no
C4 C5 C6 C1 . . . . 0.2(8) no
C12 C7 C8 C9 . . . . 2.0(5) no
N1 C7 C12 C11 . . . . 176.5(3) no
N1 C7 C8 C9 . . . . -179.2(3) no
C8 C7 C12 C11 . . . . -4.7(5) no
C8 C7 C12 C13 . . . . 172.0(3) no
N1 C7 C12 C13 . . . . -6.9(5) no
C7 C8 C9 C10 . . . . 2.5(5) no
C8 C9 C10 C11 . . . . -4.1(5) no
C9 C10 C11 C12 . . . . 1.2(5) no
C10 C11 C12 C7 . . . . 3.2(5) no
C10 C11 C12 C13 . . . . -173.7(3) no
C11 C12 C13 O3 . . . . -177.8(3) no
C7 C12 C13 O4 . . . . -172.4(3) no
C11 C12 C13 O4 . . . . 4.2(4) no
C7 C12 C13 O3 . . . . 5.6(5) no
S2 C14 C19 C18 . . . . -178.3(4) no
S2 C14 C15 C16 . . . . 178.2(4) no
C15 C14 C19 C18 . . . . 0.9(7) no
C19 C14 C15 C16 . . . . -1.0(7) no
C14 C15 C16 C17 . . . . 0.3(8) no
C15 C16 C17 Br2 . . . . 178.5(4) no
C15 C16 C17 C18 . . . . 0.4(9) no
C16 C17 C18 C19 . . . . -0.5(9) no
Br2 C17 C18 C19 . . . . -178.5(4) no
C17 C18 C19 C14 . . . . -0.2(8) no
C21 C20 C25 C24 . . . . -2.4(6) no
C25 C20 C21 C22 . . . . 0.6(6) no
N2 C20 C21 C22 . . . . -179.5(3) no
N2 C20 C21 C26 . . . . 0.5(5) no
C25 C20 C21 C26 . . . . -179.4(3) no
N2 C20 C25 C24 . . . . 177.7(4) no
C26 C21 C22 C23 . . . . -178.5(4) no
C20 C21 C22 C23 . . . . 1.4(6) no
C22 C21 C26 O7 . . . . 173.4(3) no
C20 C21 C26 O7 . . . . -6.5(5) no
C20 C21 C26 O8 . . . . 172.7(3) no
C22 C21 C26 O8 . . . . -7.3(5) no
C21 C22 C23 C24 . . . . -1.7(6) no
C22 C23 C24 C25 . . . . -0.1(7) no
C23 C24 C25 C20 . . . . 2.1(7) no
