#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/30/2233020.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_2233020
loop_
_publ_author_name
'Zhang, Li-Wei'
'Gao, Shan'
'Ng, Seik Weng'
_publ_section_title
;
 Tetrakis[diamminesilver(I)]
 bis(2-hydroxy-5-methylbenzene-1,3-disulfonate) monohydrate
;
_journal_coeditor_code           XU5387
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1780
_journal_paper_doi               10.1107/S1600536811048124
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '4(Ag H6 N2 +), 2(C7 H6 O7 S2 2-), H2 O'
_chemical_formula_moiety         '[Ag (N H3)2 ]4 (C7 H6 O7 S2)2 , H2 O'
_chemical_formula_sum            'C14 H38 Ag4 N8 O15 S4'
_chemical_formula_weight         1118.24
_chemical_name_systematic
;
Tetrakis[diamminesilver(I)] bis(2-hydroxy-5-methylbenzene-1,3-disulfonate)
monohydrate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 108.0150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6379(8)
_cell_length_b                   6.5889(2)
_cell_length_c                   24.7793(8)
_cell_measurement_reflns_used    13532
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.00
_cell_volume                     3359.59(19)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID IP'
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            16616
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.619
_exptl_absorpt_correction_T_max  0.7616
_exptl_absorpt_correction_T_min  0.6360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.475
_refine_diff_density_min         -1.142
_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     274
_refine_ls_number_reflns         4169
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0669P)²+3.4820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                3613
_reflns_number_total             4169
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu5387.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2233020
_cod_database_fobs_code          2233020
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag1 0.34683(2) 1.0000 0.380433(17) 0.05373(13) Uani d S 1 2 . .
Ag Ag2 0.15158(2) 0.5000 0.079762(18) 0.04880(13) Uani d S 1 2 . .
Ag Ag3 0.006423(19) 0.5000 0.239383(18) 0.05088(13) Uani d S 1 2 . .
Ag Ag4 0.017750(18) 0.0000 0.254010(17) 0.04835(13) Uani d S 1 2 . .
S S1 0.05853(5) 1.0000 0.09757(5) 0.0374(2) Uani d S 1 2 . .
S S2 0.32892(5) 1.0000 0.15613(4) 0.0338(2) Uani d S 1 2 . .
S S3 0.45119(6) 0.5000 0.38736(6) 0.0533(3) Uani d SD 1 2 . .
S S4 0.18163(6) 0.5000 0.30777(5) 0.0452(3) Uani d S 1 2 . .
O O1 0.02468(13) 0.8174(4) 0.07320(13) 0.0606(7) Uani d . 1 1 . .
O O2 0.07766(17) 1.0000 0.15926(15) 0.0723(14) Uani d S 1 2 . .
O O3 0.20199(15) 1.0000 0.17880(12) 0.0414(7) Uani d S 1 2 . .
H H3 0.1695 1.0000 0.1905 0.062 Uiso d SR 1 2 . .
O O4 0.33304(11) 0.8183(4) 0.18995(11) 0.0487(6) Uani d . 1 1 . .
O O5 0.37405(16) 1.0000 0.12320(15) 0.0514(9) Uani d S 1 2 . .
O O6 0.4888(4) 0.6529(10) 0.4256(3) 0.073(2) Uani d PDU 0.50 1 A -1
O O7 0.4393(3) 0.5594(10) 0.3290(2) 0.079(3) Uani d PDU 0.50 1 A -1
O O8 0.4777(5) 0.3031(10) 0.4000(3) 0.080(3) Uani d PDU 0.50 1 A -1
O O9 0.31379(17) 0.5000 0.29697(14) 0.0512(9) Uani d S 1 2 A .
H H9 0.3483 0.5000 0.2882 0.077 Uiso d SR 1 2 . .
O O10 0.18069(14) 0.6822(5) 0.27464(12) 0.0616(7) Uani d . 1 1 . .
O O11 0.13145(19) 0.5000 0.33504(19) 0.0742(13) Uani d S 1 2 . .
O O1w 0.4062(4) 1.1079(14) 0.5739(3) 0.105(3) Uani d PU 0.50 1 . .
H H1w1 0.3988 1.1011 0.6053 0.157 Uiso d PR 0.50 1 . .
H H1w2 0.4342 1.1975 0.5752 0.157 Uiso d PR 0.50 1 . .
N N1 0.2833(2) 1.0000 0.29685(18) 0.0546(11) Uani d S 1 2 . .
H H11 0.3060 1.0000 0.2729 0.082 Uiso d SR 1 2 . .
H H12 0.2587 0.8909 0.2913 0.082 Uiso d R 1 1 . .
N N2 0.4171(3) 1.0000 0.4614(2) 0.0697(14) Uani d S 1 2 . .
H H21 0.3975 1.0000 0.4877 0.104 Uiso d SR 1 2 . .
H H22 0.4415 1.1091 0.4652 0.104 Uiso d R 1 1 . .
N N3 0.2209(2) 0.5000 0.16227(19) 0.0509(10) Uani d S 1 2 . .
H H31 0.2604 0.5000 0.1593 0.076 Uiso d SR 1 2 . .
H H32 0.2155 0.3909 0.1808 0.076 Uiso d R 1 1 . .
N N4 0.0841(2) 0.5000 -0.0049(2) 0.0495(10) Uani d S 1 2 . .
H H41 0.0441 0.5000 -0.0032 0.074 Uiso d SR 1 2 . .
H H42 0.0903 0.3909 -0.0231 0.074 Uiso d R 1 1 . .
N N5 0.0525(3) 0.5000 0.1760(2) 0.0629(13) Uani d S 1 2 . .
H H51 0.0230 0.5000 0.1424 0.094 Uiso d SR 1 2 . .
H H52 0.0770 0.3909 0.1796 0.094 Uiso d R 1 1 . .
N N6 -0.0463(3) 0.5000 0.2980(2) 0.0766(17) Uani d S 1 2 . .
H H61 -0.0882 0.5000 0.2796 0.115 Uiso d SR 1 2 . .
H H62 -0.0364 0.6091 0.3194 0.115 Uiso d R 1 1 . .
N N7 0.1036(2) 0.0000 0.3228(2) 0.0601(12) Uani d S 1 2 . .
H H71 0.0938 0.0000 0.3548 0.090 Uiso d SR 1 2 . .
H H72 0.1265 -0.1091 0.3213 0.090 Uiso d R 1 1 . .
N N8 -0.0663(2) 0.0000 0.1835(2) 0.0584(11) Uani d S 1 2 . .
H H81 -0.0552 0.0000 0.1522 0.088 Uiso d SR 1 2 . .
H H82 -0.0894 0.1091 0.1843 0.088 Uiso d R 1 1 . .
C C1 0.13312(19) 1.0000 0.08124(17) 0.0287(8) Uani d S 1 2 . .
C C6 0.1288(2) 1.0000 0.02360(17) 0.0318(8) Uani d S 1 2 . .
H H6 0.0881 1.0000 -0.0037 0.038 Uiso calc SR 1 2 . .
C C5 0.1838(2) 1.0000 0.00656(17) 0.0338(8) Uani d S 1 2 . .
C C4 0.2439(2) 1.0000 0.04819(18) 0.0337(8) Uani d S 1 2 . .
H H4 0.2814 1.0000 0.0373 0.040 Uiso calc SR 1 2 . .
C C3 0.24984(18) 1.0000 0.10525(17) 0.0287(7) Uani d S 1 2 . .
C C2 0.19375(18) 1.0000 0.12287(16) 0.0267(7) Uani d S 1 2 . .
C C7 0.1787(3) 1.0000 -0.05577(19) 0.0491(12) Uani d S 1 2 . .
H H7D 0.1338 1.0000 -0.0783 0.074 Uiso calc SR 1 2 . .
H H7E 0.1996 0.8810 -0.0643 0.074 Uiso calc PR 0.50 1 . .
H H7F 0.1996 1.1190 -0.0643 0.074 Uiso calc PR 0.50 1 . .
C C8 0.2568(2) 0.5000 0.36432(19) 0.0369(9) Uani d S 1 2 A .
C C9 0.3165(2) 0.5000 0.35254(19) 0.0363(9) Uani d S 1 2 . .
C C10 0.3735(2) 0.5000 0.3979(2) 0.0384(9) Uani d S 1 2 A .
C C11 0.3718(3) 0.5000 0.4540(2) 0.0453(11) Uani d S 1 2 . .
H H11A 0.4104 0.5000 0.4839 0.054 Uiso calc SR 1 2 A .
C C12 0.3132(3) 0.5000 0.4652(2) 0.0504(12) Uani d S 1 2 A .
C C13 0.2559(3) 0.5000 0.4194(2) 0.0473(11) Uani d S 1 2 . .
H H13 0.2161 0.5000 0.4264 0.057 Uiso calc SR 1 2 A .
C C14 0.3111(4) 0.5000 0.5256(2) 0.091(3) Uani d S 1 2 . .
H H14A 0.3546 0.5000 0.5514 0.136 Uiso calc SR 1 2 A .
H H14B 0.2886 0.3810 0.5320 0.136 Uiso calc PR 0.50 1 . .
H H14C 0.2886 0.6190 0.5320 0.136 Uiso calc PR 0.50 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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
N1 Ag1 N2 . . 175.2(2)
N3 Ag2 N4 . . 178.08(16)
N5 Ag3 N6 . . 175.8(2)
N5 Ag3 Ag4 . 1_565 92.607(18)
N6 Ag3 Ag4 . 1_565 87.830(19)
N5 Ag3 Ag4 . . 92.607(18)
N6 Ag3 Ag4 . . 87.830(19)
Ag4 Ag3 Ag4 1_565 . 167.20(2)
N8 Ag4 N7 . . 178.20(19)
N8 Ag4 Ag3 . 1_545 83.864(11)
N7 Ag4 Ag3 . 1_545 96.076(11)
N8 Ag4 Ag3 . . 83.864(11)
N7 Ag4 Ag3 . . 96.076(11)
Ag3 Ag4 Ag3 1_545 . 167.20(2)
O1 S1 O1 . 6_575 113.3(3)
O1 S1 O2 . . 112.52(15)
O1 S1 O2 6_575 . 112.52(15)
O1 S1 C1 . . 106.48(13)
O1 S1 C1 6_575 . 106.48(13)
O2 S1 C1 . . 104.8(2)
O4 S2 O4 6_575 . 111.5(2)
O4 S2 O5 6_575 . 113.14(13)
O4 S2 O5 . . 113.14(13)
O4 S2 C3 6_575 . 106.43(12)
O4 S2 C3 . . 106.43(12)
O5 S2 C3 . . 105.5(2)
O8 S3 O7 . . 114.0(4)
O8 S3 O6 . . 112.7(4)
O7 S3 O6 . . 110.9(4)
O8 S3 C10 . . 107.7(5)
O7 S3 C10 . . 105.2(3)
O6 S3 C10 . . 105.7(4)
O11 S4 O10 . 6_565 112.54(15)
O11 S4 O10 . . 112.54(15)
O10 S4 O10 6_565 . 111.7(3)
O11 S4 C8 . . 105.5(2)
O10 S4 C8 6_565 . 107.06(14)
O10 S4 C8 . . 107.06(14)
C2 O3 H3 . . 120.0
C9 O9 H9 . . 120.0
H1w1 O1w H1w2 . . 110.0
Ag1 N1 H11 . . 109.5
Ag1 N1 H12 . . 109.5
H11 N1 H12 . . 109.5
Ag1 N2 H21 . . 109.5
Ag1 N2 H22 . . 109.5
H21 N2 H22 . . 109.5
Ag2 N3 H31 . . 109.5
Ag2 N3 H32 . . 109.5
H31 N3 H32 . . 109.5
Ag2 N4 H41 . . 109.5
Ag2 N4 H42 . . 109.5
H41 N4 H42 . . 109.5
Ag3 N5 H51 . . 109.5
Ag3 N5 H52 . . 109.5
H51 N5 H52 . . 109.5
Ag3 N6 H61 . . 109.5
Ag3 N6 H62 . . 109.5
H61 N6 H62 . . 109.5
Ag4 N7 H71 . . 109.5
Ag4 N7 H72 . . 109.5
H71 N7 H72 . . 109.5
Ag4 N8 H81 . . 109.5
Ag4 N8 H82 . . 109.5
H81 N8 H82 . . 109.5
C2 C1 C6 . . 120.2(4)
C2 C1 S1 . . 122.9(3)
C6 C1 S1 . . 116.9(3)
C5 C6 C1 . . 121.3(4)
C5 C6 H6 . . 119.3
C1 C6 H6 . . 119.3
C6 C5 C4 . . 118.1(4)
C6 C5 C7 . . 121.0(4)
C4 C5 C7 . . 120.9(4)
C3 C4 C5 . . 122.0(4)
C3 C4 H4 . . 119.0
C5 C4 H4 . . 119.0
C4 C3 C2 . . 120.1(4)
C4 C3 S2 . . 119.3(3)
C2 C3 S2 . . 120.7(3)
O3 C2 C1 . . 123.9(3)
O3 C2 C3 . . 117.9(3)
C1 C2 C3 . . 118.2(3)
C5 C7 H7D . . 109.5
C5 C7 H7E . . 109.5
H7D C7 H7E . . 109.5
C5 C7 H7F . . 109.5
H7D C7 H7F . . 109.5
H7E C7 H7F . . 109.5
C13 C8 C9 . . 120.2(4)
C13 C8 S4 . . 119.4(4)
C9 C8 S4 . . 120.5(3)
O9 C9 C10 . . 124.6(4)
O9 C9 C8 . . 117.1(4)
C10 C9 C8 . . 118.4(4)
C9 C10 C11 . . 120.8(4)
C9 C10 S3 . . 121.7(4)
C11 C10 S3 . . 117.5(4)
C12 C11 C10 . . 120.5(5)
C12 C11 H11A . . 119.7
C10 C11 H11A . . 119.7
C11 C12 C13 . . 118.4(4)
C11 C12 C14 . . 120.7(5)
C13 C12 C14 . . 120.8(5)
C8 C13 C12 . . 121.7(4)
C8 C13 H13 . . 119.1
C12 C13 H13 . . 119.1
C12 C14 H14A . . 109.5
C12 C14 H14B . . 109.5
H14A C14 H14B . . 109.5
C12 C14 H14C . . 109.5
H14A C14 H14C . . 109.5
H14B C14 H14C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ag3 Ag4 . 3.31510(10)
Ag1 N1 . 2.102(4)
Ag1 N2 . 2.110(5)
Ag2 N3 . 2.129(5)
Ag2 N4 . 2.154(5)
Ag3 N5 . 2.105(4)
Ag3 N6 . 2.107(5)
Ag4 N8 . 2.096(4)
Ag4 N7 . 2.097(5)
S1 O1 . 1.441(3)
S1 O1 6_575 1.441(3)
S1 O2 . 1.455(4)
S1 C1 . 1.781(4)
S2 O4 6_575 1.448(2)
S2 O4 . 1.448(2)
S2 O5 . 1.453(3)
S2 C3 . 1.784(4)
S3 O8 6_565 1.414(6)
S3 O8 . 1.414(6)
S3 O7 . 1.442(5)
S3 O7 6_565 1.442(5)
S3 O6 . 1.448(6)
S3 O6 6_565 1.448(5)
S3 C10 . 1.778(5)
S4 O11 . 1.446(4)
S4 O10 6_565 1.451(3)
S4 O10 . 1.451(3)
S4 C8 . 1.789(5)
O3 C2 . 1.342(5)
O3 H3 . 0.8400
O9 C9 . 1.360(5)
O9 H9 . 0.8400
O1w H1w1 . 0.8430
O1w H1w2 . 0.8400
N1 H11 . 0.8800
N1 H12 . 0.8800
N2 H21 . 0.8800
N2 H22 . 0.8800
N3 H31 . 0.8800
N3 H32 . 0.8800
N4 H41 . 0.8800
N4 H42 . 0.8800
N5 H51 . 0.8800
N5 H52 . 0.8800
N6 H61 . 0.8800
N6 H62 . 0.8800
N7 H71 . 0.8800
N7 H72 . 0.8800
N8 H81 . 0.8800
N8 H82 . 0.8800
C1 C2 . 1.396(5)
C1 C6 . 1.402(6)
C6 C5 . 1.380(6)
C6 H6 . 0.9300
C5 C4 . 1.388(6)
C5 C7 . 1.514(6)
C4 C3 . 1.380(6)
C4 H4 . 0.9300
C3 C2 . 1.411(5)
C7 H7D . 0.9600
C7 H7E . 0.9600
C7 H7F . 0.9600
C8 C13 . 1.370(6)
C8 C9 . 1.408(6)
C9 C10 . 1.389(7)
C10 C11 . 1.402(7)
C11 C12 . 1.379(7)
C11 H11A . 0.9300
C12 C13 . 1.398(7)
C12 C14 . 1.514(7)
C13 H13 . 0.9300
C14 H14A . 0.9600
C14 H14B . 0.9600
C14 H14C . 0.9600
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
N1 H12 O10 . 0.88 2.12 2.977(4) 166
N2 H21 O1w . 0.88 2.20 2.955(9) 143
N7 H72 O10 1_545 0.88 2.33 3.135(5) 152
N8 H82 O4 3_445 0.88 2.21 3.064(4) 164
O3 H3 O2 . 0.84 1.90 2.582(5) 138
O9 H9 O7 . 0.84 1.95 2.612(6) 134
O1w H1w1 O11 7_566 0.84 1.91 2.720(8) 160
O1w H1w2 O6 5_676 0.84 1.94 2.762(11) 166
O1w H1w2 O8 2_666 0.84 1.94 2.716(11) 153
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
O1 S1 C1 C2 . -119.42(14)
O1 S1 C1 C2 6_575 119.42(14)
O2 S1 C1 C2 . 0.0
O1 S1 C1 C6 . 60.58(14)
O1 S1 C1 C6 6_575 -60.58(14)
O2 S1 C1 C6 . 180.0
C2 C1 C6 C5 . 0.0
S1 C1 C6 C5 . 180.0
C1 C6 C5 C4 . 0.0
C1 C6 C5 C7 . 180.0
C6 C5 C4 C3 . 0.0
C7 C5 C4 C3 . 180.0
C5 C4 C3 C2 . 0.0
C5 C4 C3 S2 . 180.0
O4 S2 C3 C4 6_575 120.47(12)
O4 S2 C3 C4 . -120.47(12)
O5 S2 C3 C4 . 0.0
O4 S2 C3 C2 6_575 -59.53(12)
O4 S2 C3 C2 . 59.53(12)
O5 S2 C3 C2 . 180.0
C6 C1 C2 O3 . 180.0
S1 C1 C2 O3 . 0.0
C6 C1 C2 C3 . 0.0
S1 C1 C2 C3 . 180.0
C4 C3 C2 O3 . 180.0
S2 C3 C2 O3 . 0.0
C4 C3 C2 C1 . 0.0
S2 C3 C2 C1 . 180.0
O11 S4 C8 C13 . 0.0
O10 S4 C8 C13 6_565 -120.06(14)
O10 S4 C8 C13 . 120.06(14)
O11 S4 C8 C9 . 180.0
O10 S4 C8 C9 6_565 59.94(14)
O10 S4 C8 C9 . -59.94(14)
C13 C8 C9 O9 . 180.0
S4 C8 C9 O9 . 0.0
C13 C8 C9 C10 . 0.0000(10)
S4 C8 C9 C10 . 180.0
O9 C9 C10 C11 . 180.0000(10)
C8 C9 C10 C11 . 0.0000(10)
O9 C9 C10 S3 . 0.0
C8 C9 C10 S3 . 180.0
O8 S3 C10 C9 6_565 105.6(3)
O8 S3 C10 C9 . -105.6(3)
O7 S3 C10 C9 . 16.3(3)
O7 S3 C10 C9 6_565 -16.3(3)
O6 S3 C10 C9 . 133.8(3)
O6 S3 C10 C9 6_565 -133.8(3)
O8 S3 C10 C11 6_565 -74.4(3)
O8 S3 C10 C11 . 74.4(3)
O7 S3 C10 C11 . -163.7(3)
O7 S3 C10 C11 6_565 163.7(3)
O6 S3 C10 C11 . -46.2(3)
O6 S3 C10 C11 6_565 46.2(3)
C9 C10 C11 C12 . 0.0000(10)
S3 C10 C11 C12 . 180.0000(10)
C10 C11 C12 C13 . 0.0000(10)
C10 C11 C12 C14 . 180.000(2)
C9 C8 C13 C12 . 0.0
S4 C8 C13 C12 . 180.0
C11 C12 C13 C8 . 0.0000(10)
C14 C12 C13 C8 . 180.0000(10)
