#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:19:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179624 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/88/4508811.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4508811
loop_
_publ_author_name
'Vogt, Frederick G.'
'Brum, Jeffrey'
'Katrincic, Lee M.'
'Flach, Agnes'
'Socha, Jerome M.'
'Goodman, Richard M.'
'Haltiwanger, R. Curtis'
_publ_section_title
;
 Physical, Crystallographic, and Spectroscopic Characterization of a
 Crystalline Pharmaceutical Hydrate:  Understanding the Role of
 Water
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2333
_journal_paper_doi               10.1021/cg060324k
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C13 H15 Cl3 N3 Na O7 S'
_chemical_formula_weight         486.68
_chemical_melting_point          205
_chemical_name_systematic
; 
 Sodium N-(3-(aminosulfonyl)-4-chloro-2-hydroxyphenyl)-N'-
 (2,3-dichlorophenyl) urea trihydrate 
;
_space_group_IT_number           14
_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                 91.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.110(8)
_cell_length_b                   6.863(3)
_cell_length_c                   13.555(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1870.5(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5306
_diffrn_reflns_theta_full        22.98
_diffrn_reflns_theta_max         22.98
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.9673
_exptl_absorpt_correction_T_min  0.6897
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         2607
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0372
_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)+(0.0918P)²+4.2371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                1844
_reflns_number_total             2607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060324ksup1.cif
_cod_data_source_block           trihydrate
_cod_database_code               4508811
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 0.39453(7) 0.5912(2) 0.28266(11) 0.0180(4) Uani 1 1 d .
Cl1 Cl 0.35502(9) 0.3554(2) 0.07041(12) 0.0307(5) Uani 1 1 d .
Cl2 Cl 0.15614(9) 1.6867(3) 0.33164(12) 0.0349(5) Uani 1 1 d .
Cl3 Cl 0.05980(9) 2.0323(2) 0.27757(13) 0.0323(5) Uani 1 1 d .
N1 N 0.3589(3) 0.6145(8) 0.3887(4) 0.0206(12) Uani 1 1 d D
H1NA H 0.326(2) 0.532(7) 0.393(5) 0.025 Uiso 1 1 d D
H1NB H 0.341(3) 0.731(4) 0.392(5) 0.025 Uiso 1 1 d D
N7 N 0.2278(2) 1.1068(8) 0.1785(4) 0.0195(12) Uani 1 1 d D
H7N H 0.237(3) 1.146(9) 0.2392(19) 0.023 Uiso 1 1 d D
N9 N 0.1677(3) 1.3861(7) 0.1797(4) 0.0193(12) Uani 1 1 d D
H9N H 0.183(3) 1.390(9) 0.2409(18) 0.023 Uiso 1 1 d D
O1 O 0.4520(2) 0.7189(6) 0.2835(3) 0.0253(10) Uani 1 1 d .
O2 O 0.4079(2) 0.3876(6) 0.2705(3) 0.0288(11) Uani 1 1 d .
O3 O 0.1768(2) 1.2117(7) 0.0353(3) 0.0247(10) Uani 1 1 d .
O4 O 0.3274(2) 0.9628(6) 0.2914(3) 0.0191(10) Uani 1 1 d .
C1 C 0.3371(3) 0.6768(9) 0.1923(4) 0.0157(13) Uani 1 1 d .
C2 C 0.3087(3) 0.8621(8) 0.2147(4) 0.0142(13) Uani 1 1 d .
C3 C 0.2580(3) 0.9323(9) 0.1479(4) 0.0173(14) Uani 1 1 d .
C4 C 0.2397(3) 0.8281(9) 0.0652(4) 0.0187(14) Uani 1 1 d .
H4A H 0.2056 0.8776 0.0226 0.022 Uiso 1 1 calc R
C5 C 0.2700(3) 0.6512(9) 0.0425(4) 0.0208(14) Uani 1 1 d .
H5A H 0.2577 0.5829 -0.0160 0.025 Uiso 1 1 calc R
C6 C 0.3181(3) 0.5764(9) 0.1057(5) 0.0183(14) Uani 1 1 d .
C8 C 0.1897(3) 1.2311(9) 0.1237(4) 0.0171(14) Uani 1 1 d .
C10 C 0.1255(3) 1.5384(9) 0.1503(4) 0.0180(14) Uani 1 1 d .
C11 C 0.1152(3) 1.6919(9) 0.2173(4) 0.0190(14) Uani 1 1 d .
C12 C 0.0739(3) 1.8463(9) 0.1932(5) 0.0211(15) Uani 1 1 d .
C13 C 0.0415(3) 1.8535(10) 0.1019(5) 0.0261(16) Uani 1 1 d .
H13A H 0.0128 1.9590 0.0855 0.031 Uiso 1 1 calc R
C14 C 0.0518(3) 1.7051(10) 0.0360(5) 0.0249(15) Uani 1 1 d .
H14A H 0.0303 1.7103 -0.0269 0.030 Uiso 1 1 calc R
C15 C 0.0926(3) 1.5486(9) 0.0584(5) 0.0217(15) Uani 1 1 d .
H15A H 0.0982 1.4476 0.0114 0.026 Uiso 1 1 calc R
Na1 Na 0.56099(12) 0.5659(4) 0.2578(2) 0.0288(7) Uani 1 1 d .
O40 O 0.2602(2) 1.1992(7) -0.1291(3) 0.0254(10) Uani 1 1 d D
H40A H 0.234(3) 1.209(10) -0.081(3) 0.030 Uiso 1 1 d D
H40B H 0.285(3) 1.298(6) -0.125(5) 0.030 Uiso 1 1 d D
O50 O 0.4480(2) 0.5454(7) 0.5700(3) 0.0366(13) Uani 1 1 d D
H50A H 0.4153(4) 0.5718(8) 0.5336(5) 0.044 Uiso 1 1 d RD
H50B H 0.4693(3) 0.6502(14) 0.5739(3) 0.044 Uiso 1 1 d RD
O60 O 0.5210(3) 0.5985(11) 0.0851(5) 0.074(2) Uani 1 1 d D
H60A H 0.5516(3) 0.6101(11) 0.0473(5) 0.089 Uiso 1 1 d RD
H60B H 0.4892(3) 0.5314(11) 0.0575(5) 0.089 Uiso 1 1 d RD
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'
Cl Cl 0.1484 0.1585 '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
O2 S1 O1 116.0(3) . .
O2 S1 N1 106.5(3) . .
O1 S1 N1 107.3(3) . .
O2 S1 C1 111.5(3) . .
O1 S1 C1 108.3(3) . .
N1 S1 C1 106.7(3) . .
O2 S1 Na1 75.5(2) . .
O1 S1 Na1 40.58(18) . .
N1 S1 Na1 123.2(2) . .
C1 S1 Na1 125.7(2) . .
S1 N1 H1NA 110(4) . .
S1 N1 H1NB 109(4) . .
H1NA N1 H1NB 106(6) . .
C8 N7 C3 127.9(5) . .
C8 N7 H7N 115(4) . .
C3 N7 H7N 117(4) . .
C8 N9 C10 128.1(5) . .
C8 N9 H9N 116(4) . .
C10 N9 H9N 116(4) . .
S1 O1 Na1 116.9(3) . .
S1 O1 Na1 120.2(2) . 2_655
Na1 O1 Na1 118.16(18) . 2_655
S1 O2 Na1 174.3(3) . 2_645
C2 O4 Na1 100.9(3) . 2_655
C6 C1 C2 120.6(5) . .
C6 C1 S1 125.4(5) . .
C2 C1 S1 114.0(4) . .
O4 C2 C1 122.2(5) . .
O4 C2 C3 121.2(5) . .
C1 C2 C3 116.6(5) . .
O4 C2 Na1 53.9(3) . 2_655
C1 C2 Na1 95.2(3) . 2_655
C3 C2 Na1 122.3(4) . 2_655
C4 C3 N7 124.9(5) . .
C4 C3 C2 121.1(6) . .
N7 C3 C2 113.9(5) . .
C3 C4 C5 121.4(6) . .
C3 C4 H4A 119.3 . .
C5 C4 H4A 119.3 . .
C6 C5 C4 119.4(6) . .
C6 C5 H5A 120.3 . .
C4 C5 H5A 120.3 . .
C5 C6 C1 120.9(6) . .
C5 C6 Cl1 116.5(5) . .
C1 C6 Cl1 122.6(5) . .
O3 C8 N7 124.9(6) . .
O3 C8 N9 123.6(6) . .
N7 C8 N9 111.4(5) . .
N9 C10 C11 118.1(5) . .
N9 C10 C15 124.4(6) . .
C11 C10 C15 117.5(6) . .
C12 C11 C10 121.0(6) . .
C12 C11 Cl2 119.9(5) . .
C10 C11 Cl2 119.0(5) . .
C11 C12 C13 120.6(6) . .
C11 C12 Cl3 120.7(5) . .
C13 C12 Cl3 118.6(5) . .
C14 C13 C12 118.6(6) . .
C14 C13 H13A 120.7 . .
C12 C13 H13A 120.7 . .
C13 C14 C15 122.0(6) . .
C13 C14 H14A 119.0 . .
C15 C14 H14A 119.0 . .
C14 C15 C10 120.2(6) . .
C14 C15 H15A 119.9 . .
C10 C15 H15A 119.9 . .
O2 Na1 O1 82.02(17) 2_655 .
O2 Na1 O4 88.81(17) 2_655 2_645
O1 Na1 O4 169.01(18) . 2_645
O2 Na1 O1 155.31(19) 2_655 2_645
O1 Na1 O1 110.76(14) . 2_645
O4 Na1 O1 75.70(15) 2_645 2_645
O2 Na1 O50 118.30(19) 2_655 3_666
O1 Na1 O50 85.26(17) . 3_666
O4 Na1 O50 104.52(17) 2_645 3_666
O1 Na1 O50 84.60(17) 2_645 3_666
O2 Na1 O60 80.9(2) 2_655 .
O1 Na1 O60 79.6(2) . .
O4 Na1 O60 93.0(2) 2_645 .
O1 Na1 O60 80.8(2) 2_645 .
O50 Na1 O60 153.7(2) 3_666 .
O2 Na1 C2 103.14(18) 2_655 2_645
O1 Na1 C2 164.46(18) . 2_645
O4 Na1 C2 25.27(14) 2_645 2_645
O1 Na1 C2 70.36(16) 2_645 2_645
O50 Na1 C2 79.39(17) 3_666 2_645
O60 Na1 C2 115.5(2) . 2_645
O2 Na1 S1 103.73(14) 2_655 .
O1 Na1 S1 22.53(11) . .
O4 Na1 S1 162.66(15) 2_645 .
O1 Na1 S1 88.36(12) 2_645 .
O50 Na1 S1 80.29(13) 3_666 .
O60 Na1 S1 77.52(17) . .
C2 Na1 S1 151.73(15) 2_645 .
O2 Na1 Na1 156.95(17) 2_655 2_645
O1 Na1 Na1 80.54(14) . 2_645
O4 Na1 Na1 106.57(12) 2_645 2_645
O1 Na1 Na1 30.94(10) 2_645 2_645
O50 Na1 Na1 75.10(14) 3_666 2_645
O60 Na1 Na1 81.2(2) . 2_645
C2 Na1 Na1 97.64(13) 2_645 2_645
S1 Na1 Na1 58.01(8) . 2_645
O2 Na1 Na1 51.56(12) 2_655 2_655
O1 Na1 Na1 30.90(12) . 2_655
O4 Na1 Na1 138.89(14) 2_645 2_655
O1 Na1 Na1 135.80(15) 2_645 2_655
O50 Na1 Na1 104.27(15) 3_666 2_655
O60 Na1 Na1 72.57(18) . 2_655
C2 Na1 Na1 153.44(14) 2_645 2_655
S1 Na1 Na1 52.17(7) . 2_655
Na1 Na1 Na1 108.77(11) 2_645 2_655
H40A O40 H40B 105(7) . .
Na1 O50 H50A 123.8 3_666 .
Na1 O50 H50B 104.7 3_666 .
H50A O50 H50B 104.3 . .
Na1 O60 H60A 111.7 . .
Na1 O60 H60B 125.8 . .
H60A O60 H60B 110.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O2 1.433(5) .
S1 O1 1.450(4) .
S1 N1 1.626(5) .
S1 C1 1.768(6) .
S1 Na1 3.375(3) .
Cl1 C6 1.759(6) .
Cl2 C11 1.742(6) .
Cl3 C12 1.741(6) .
N1 H1NA 0.882(13) .
N1 H1NB 0.877(13) .
N7 C8 1.359(8) .
N7 C3 1.408(8) .
N7 H7N 0.879(13) .
N9 C8 1.385(8) .
N9 C10 1.399(8) .
N9 H9N 0.878(13) .
O1 Na1 2.462(5) .
O1 Na1 2.459(5) 2_655
O2 Na1 2.328(5) 2_645
O3 C8 1.229(7) .
O4 C2 1.298(7) .
O4 Na1 2.457(5) 2_655
C1 C6 1.408(9) .
C1 C2 1.429(8) .
C2 C3 1.435(8) .
C2 Na1 2.987(6) 2_655
C3 C4 1.374(8) .
C4 C5 1.396(9) .
C4 H4A 0.9500 .
C5 C6 1.379(9) .
C5 H5A 0.9500 .
C10 C11 1.409(9) .
C10 C15 1.403(9) .
C11 C12 1.381(9) .
C12 C13 1.388(9) .
C13 C14 1.373(9) .
C13 H13A 0.9500 .
C14 C15 1.381(9) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
Na1 O2 2.328(5) 2_655
Na1 O4 2.457(5) 2_645
Na1 O1 2.459(5) 2_645
Na1 O50 2.466(5) 3_666
Na1 O60 2.472(7) .
Na1 C2 2.987(6) 2_645
Na1 Na1 4.221(3) 2_645
Na1 Na1 4.221(3) 2_655
O40 H40A 0.841(13) .
O40 H40B 0.838(13) .
O50 Na1 2.465(5) 3_666
O50 H50A 0.8358 .
O50 H50B 0.8383 .
O60 H60A 0.8109 .
O60 H60B 0.8673 .
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
N1 H1NA O40 0.882(13) 2.08(2) 2.935(7) 164(6) 4_576
N1 H1NB O4 0.877(13) 2.11(5) 2.798(7) 134(5) .
N7 H7N O40 0.879(13) 2.13(2) 2.989(7) 167(6) 4_586
N7 H7N O4 0.879(13) 2.32(6) 2.686(6) 105(5) .
N9 H9N O40 0.878(13) 2.41(3) 3.217(7) 153(6) 4_586
N9 H9N Cl2 0.878(13) 2.45(6) 2.927(5) 115(5) .
O40 H40A O3 0.841(13) 1.974(16) 2.813(6) 176(7) .
O40 H40B O4 0.838(13) 2.18(4) 2.903(6) 145(6) 4_585
O50 H50A N1 0.84 2.27 3.053(7) 156.3 .
O50 H50B O60 0.84 2.02 2.857(9) 179.2 4_576
O60 H60A Cl1 0.81 2.50 3.308(7) 179.4 3_665
O60 H60B O60 0.87 2.13 2.791(13) 132.1 3_665
O60 H60B Cl1 0.87 2.96 3.734(7) 148.8 .
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
O2 S1 O1 Na1 2.2(4) . .
N1 S1 O1 Na1 121.2(3) . .
C1 S1 O1 Na1 -124.0(3) . .
O2 S1 O1 Na1 157.3(3) . 2_655
N1 S1 O1 Na1 -83.7(3) . 2_655
C1 S1 O1 Na1 31.1(4) . 2_655
Na1 S1 O1 Na1 155.1(4) . 2_655
O1 S1 O2 Na1 -28(3) . 2_645
N1 S1 O2 Na1 -147(3) . 2_645
C1 S1 O2 Na1 97(3) . 2_645
Na1 S1 O2 Na1 -27(3) . 2_645
O2 S1 C1 C6 -14.0(6) . .
O1 S1 C1 C6 114.8(5) . .
N1 S1 C1 C6 -129.9(5) . .
Na1 S1 C1 C6 73.2(6) . .
O2 S1 C1 C2 164.7(4) . .
O1 S1 C1 C2 -66.5(5) . .
N1 S1 C1 C2 48.8(5) . .
Na1 S1 C1 C2 -108.1(4) . .
Na1 O4 C2 C1 70.9(6) 2_655 .
Na1 O4 C2 C3 -109.3(5) 2_655 .
C6 C1 C2 O4 -176.7(5) . .
S1 C1 C2 O4 4.5(7) . .
C6 C1 C2 C3 3.5(8) . .
S1 C1 C2 C3 -175.3(4) . .
C6 C1 C2 Na1 -126.7(5) . 2_655
S1 C1 C2 Na1 54.5(4) . 2_655
C8 N7 C3 C4 -19.2(10) . .
C8 N7 C3 C2 164.2(6) . .
O4 C2 C3 C4 178.1(5) . .
C1 C2 C3 C4 -2.1(8) . .
Na1 C2 C3 C4 113.7(6) 2_655 .
O4 C2 C3 N7 -5.2(8) . .
C1 C2 C3 N7 174.6(5) . .
Na1 C2 C3 N7 -69.5(6) 2_655 .
N7 C3 C4 C5 -176.9(6) . .
C2 C3 C4 C5 -0.5(9) . .
C3 C4 C5 C6 1.8(9) . .
C4 C5 C6 C1 -0.4(9) . .
C4 C5 C6 Cl1 -178.8(4) . .
C2 C1 C6 C5 -2.3(9) . .
S1 C1 C6 C5 176.3(5) . .
C2 C1 C6 Cl1 175.9(4) . .
S1 C1 C6 Cl1 -5.4(8) . .
C3 N7 C8 O3 -2.0(10) . .
C3 N7 C8 N9 178.9(5) . .
C10 N9 C8 O3 3.6(10) . .
C10 N9 C8 N7 -177.2(6) . .
C8 N9 C10 C11 -173.5(6) . .
C8 N9 C10 C15 6.7(10) . .
N9 C10 C11 C12 -179.7(5) . .
C15 C10 C11 C12 0.2(9) . .
N9 C10 C11 Cl2 1.0(8) . .
C15 C10 C11 Cl2 -179.1(5) . .
C10 C11 C12 C13 0.0(9) . .
Cl2 C11 C12 C13 179.3(5) . .
C10 C11 C12 Cl3 178.3(5) . .
Cl2 C11 C12 Cl3 -2.4(7) . .
C11 C12 C13 C14 -0.6(10) . .
Cl3 C12 C13 C14 -178.9(5) . .
C12 C13 C14 C15 0.9(10) . .
C13 C14 C15 C10 -0.7(10) . .
N9 C10 C15 C14 180.0(6) . .
C11 C10 C15 C14 0.1(9) . .
S1 O1 Na1 O2 164.5(3) . 2_655
Na1 O1 Na1 O2 8.87(19) 2_655 2_655
S1 O1 Na1 O4 130.9(9) . 2_645
Na1 O1 Na1 O4 -24.8(11) 2_655 2_645
S1 O1 Na1 O1 6.4(2) . 2_645
Na1 O1 Na1 O1 -149.3(3) 2_655 2_645
S1 O1 Na1 O50 -76.0(3) . 3_666
Na1 O1 Na1 O50 128.3(2) 2_655 3_666
S1 O1 Na1 O60 82.4(3) . .
Na1 O1 Na1 O60 -73.3(2) 2_655 .
S1 O1 Na1 C2 -84.8(7) . 2_645
Na1 O1 Na1 C2 119.5(6) 2_655 2_645
Na1 O1 Na1 S1 -155.6(4) 2_655 .
S1 O1 Na1 Na1 -0.4(3) . 2_645
Na1 O1 Na1 Na1 -156.0(2) 2_655 2_645
S1 O1 Na1 Na1 155.6(4) . 2_655
O2 S1 Na1 O2 166.26(13) . 2_655
O1 S1 Na1 O2 -15.8(3) . 2_655
N1 S1 Na1 O2 -93.3(3) . 2_655
C1 S1 Na1 O2 60.0(3) . 2_655
O2 S1 Na1 O1 -177.9(4) . .
N1 S1 Na1 O1 -77.5(4) . .
C1 S1 Na1 O1 75.8(4) . .
O2 S1 Na1 O4 31.0(5) . 2_645
O1 S1 Na1 O4 -151.1(6) . 2_645
N1 S1 Na1 O4 131.4(5) . 2_645
C1 S1 Na1 O4 -75.2(6) . 2_645
O2 S1 Na1 O1 8.0(2) . 2_645
O1 S1 Na1 O1 -174.0(2) . 2_645
N1 S1 Na1 O1 108.5(3) . 2_645
C1 S1 Na1 O1 -98.2(3) . 2_645
O2 S1 Na1 O50 -76.8(2) . 3_666
O1 S1 Na1 O50 101.2(3) . 3_666
N1 S1 Na1 O50 23.7(3) . 3_666
C1 S1 Na1 O50 177.0(3) . 3_666
O2 S1 Na1 O60 89.0(3) . .
O1 S1 Na1 O60 -93.0(3) . .
N1 S1 Na1 O60 -170.5(3) . .
C1 S1 Na1 O60 -17.2(3) . .
O2 S1 Na1 C2 -32.2(4) . 2_645
O1 S1 Na1 C2 145.7(4) . 2_645
N1 S1 Na1 C2 68.2(4) . 2_645
C1 S1 Na1 C2 -138.5(4) . 2_645
O2 S1 Na1 Na1 1.64(19) . 2_645
O1 S1 Na1 Na1 179.6(3) . 2_645
N1 S1 Na1 Na1 102.1(2) . 2_645
C1 S1 Na1 Na1 -104.6(3) . 2_645
O2 S1 Na1 Na1 166.5(2) . 2_655
O1 S1 Na1 Na1 -15.5(3) . 2_655
N1 S1 Na1 Na1 -93.0(2) . 2_655
C1 S1 Na1 Na1 60.3(3) . 2_655
