#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/68/2216814.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_2216814
loop_
_publ_author_name
' Graham Smith '
' Urs D. Wermuth '
'Peter C. Healy'
_publ_section_title
;
 Dipotassium biphenyl-4,4'-disulfonate dihydrate: a coordination
 polymer
;
_journal_coeditor_code           TK2210
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3056
_journal_page_last               m3057
_journal_paper_doi               10.1107/S1600536807056930
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '2K+, C12 H8 O6 S2 2-, 2H2 O'
_chemical_formula_moiety         '2(K+), C12 H8 O6 S2 2-, 2H2 O'
_chemical_formula_sum            'C12 H12 K2 O8 S2'
_chemical_formula_weight         426.56
_chemical_name_common
'Dipotassium 4,4'-biphenyldisulfonate dihyrate'
_chemical_name_systematic
;
dipotassium biphenyl-4,4'-disulfonate dihydrate
;
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL97 (Sheldrick, 1997)'
_cell_angle_alpha                90
_cell_angle_beta                 98.953(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8316(10)
_cell_length_b                   19.691(7)
_cell_length_c                   14.623(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      17.1
_cell_measurement_theta_min      12.9
_cell_volume                     1658.7(7)
_computing_cell_refinement
;
MSC/AFC Diffractmeter Control Software
;
_computing_data_collection
;
MSC/AFC Diffractmeter Control Software (Molecular Structure
Corporation, 1999)
;
_computing_data_reduction
;
TEXSAN for Windows (Molecular Structure Corporation, 1999)
;
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al.,  1994)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC 7R'
_diffrn_measurement_method       ω--2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_av_sigmaI/netI    0.019
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2295
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0.58
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'(TEXSAN for Windows; Molecular Structure Corporation, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.39
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.02(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.88
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2295
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.88
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1P)²+15.7726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.078
_refine_ls_wR_factor_ref         0.083
_reflns_number_gt                2196
_reflns_number_total             2295
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk2210.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C m'
_cod_database_code               2216814
_cod_database_fobs_code          2216814
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'
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_occupancy
K K1 0.27341(18) 0.18494(4) 0.50427(7) 0.0306(2) Uani 1.000
K K2 0.3806(2) 0.00000 0.66340(8) 0.0322(3) Uani 1.000
K K3 0.8140(2) 0.00000 0.48912(8) 0.0331(3) Uani 1.000
S S4A 0.85074(12) 0.13645(4) -0.35496(5) 0.0216(2) Uani 1.000
S S4B 0.67991(14) 0.14568(5) 0.35851(6) 0.0255(2) Uani 1.000
O O1W 0.4854(11) 0.00000 0.8501(4) 0.080(3) Uani 1.000
O O2W 0.2800(7) 0.00000 0.4652(3) 0.0354(12) Uani 1.000
O O41A 0.8714(6) 0.20502(15) -0.3888(2) 0.0431(9) Uani 1.000
O O41B 0.9000(5) 0.12170(17) 0.40854(18) 0.0370(9) Uani 1.000
O O42A 0.6357(5) 0.10358(17) -0.39554(19) 0.0374(9) Uani 1.000
O O42B 0.4950(6) 0.09558(17) 0.3603(2) 0.0404(10) Uani 1.000
O O43A 1.0527(5) 0.09479(17) -0.3630(2) 0.0403(10) Uani 1.000
O O43B 0.6088(6) 0.21186(17) 0.3865(2) 0.0389(9) Uani 1.000
C C1A 0.7952(7) 0.15078(19) -0.0464(3) 0.0274(10) Uani 1.000
C C1B 0.7699(7) 0.1525(2) 0.0539(3) 0.0285(10) Uani 1.000
C C2A 0.6400(8) 0.1846(3) -0.1132(3) 0.0459(15) Uani 1.000
C C2B 0.5868(9) 0.1849(2) 0.0848(3) 0.0427(14) Uani 1.000
C C3A 0.6591(9) 0.1809(2) -0.2069(3) 0.0424(15) Uani 1.000
C C3B 0.5603(8) 0.1853(2) 0.1778(3) 0.0429(15) Uani 1.000
C C4A 0.8342(7) 0.14383(19) -0.2346(2) 0.0253(10) Uani 1.000
C C4B 0.7182(7) 0.1511(2) 0.2407(3) 0.0273(10) Uani 1.000
C C5A 0.9927(8) 0.1114(3) -0.1700(3) 0.0497(16) Uani 1.000
C C5B 0.9036(10) 0.1196(4) 0.2123(3) 0.065(2) Uani 1.000
C C6A 0.9716(9) 0.1150(3) -0.0765(3) 0.0533(18) Uani 1.000
C C6B 0.9281(9) 0.1203(4) 0.1193(3) 0.066(2) Uani 1.000
O O3W 0.3491(11) 0.00000 0.2133(3) 0.0608(19) Uani 1.000
O O4W 0.4275(14) 0.00000 0.0351(5) 0.083(2) Uani 1.000
H H2A 0.51870 0.20980 -0.09300 0.0550 Uiso 1.000
H H2B 0.47780 0.20740 0.04090 0.0510 Uiso 1.000
H H2W 0.34800 0.03900 0.44000 0.0420 Uiso 1.000
H H3A 0.55160 0.20360 -0.25180 0.0500 Uiso 1.000
H H3B 0.43380 0.20770 0.19790 0.0510 Uiso 1.000
H H5A 1.11400 0.08620 -0.19020 0.0600 Uiso 1.000
H H5B 1.01260 0.09710 0.25620 0.0780 Uiso 1.000
H H6A 1.07910 0.09230 -0.03160 0.0640 Uiso 1.000
H H6B 1.05460 0.09790 0.09920 0.0790 Uiso 1.000
H H11W 0.35600 0.00000 0.88400 0.0960 Uiso 1.000
H H12W 0.61400 0.00000 0.88400 0.0960 Uiso 1.000
H H3W 0.39700 0.03850 0.25200 0.0730 Uiso 1.000
H H41W 0.40200 0.00000 0.09400 0.0970 Uiso 1.000
H H42W 0.57940 0.00000 0.03750 0.0970 Uiso 1.000
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'
K K 0.2009 0.2494 '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'
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
_geom_angle_publ_flag
O41B K1 O43B 1_455 . 110.25(9) yes
O41A K1 O43B 1_456 . 160.66(9) yes
O43A K1 O43B 1_456 . 152.59(10) yes
O42A K1 O43B 1_556 . 83.81(9) yes
O43B K1 O43B . 4_455 71.84(10) yes
O41A K1 O43B 4_456 . 95.63(10) yes
O41A K1 O41B 1_456 1_455 72.70(9) yes
O41B K1 O43A 1_455 1_456 71.13(9) yes
O41B K1 O42A 1_455 1_556 118.54(10) yes
O41B K1 O43B 1_455 4_455 80.84(10) yes
O41A K1 O41B 4_456 1_455 139.11(11) yes
O41A K1 O43A 1_456 1_456 46.73(8) yes
O41A K1 O42A 1_456 1_556 112.09(9) yes
O41A K1 O43B 1_456 4_455 90.23(10) yes
O41A K1 O41A 1_456 4_456 72.92(10) yes
O42A K1 O43A 1_556 1_456 72.58(9) yes
O43A K1 O43B 1_456 4_455 133.53(10) yes
O41A K1 O43A 4_456 1_456 99.88(9) yes
O42A K1 O43B 1_556 4_455 153.45(10) yes
O41A K1 O42A 4_456 1_556 94.61(10) yes
O41A K1 O43B 4_456 4_455 77.83(9) yes
O1W K2 O2W . . 178.76(17) yes
O1W K2 O43A . 1_456 101.02(12) yes
O1W K2 O42A . 1_556 105.61(11) yes
O1W K2 O43A . 2_456 101.02(12) yes
O1W K2 O42A . 2_556 105.61(11) yes
O2W K2 O43A . 1_456 79.84(9) yes
O2W K2 O42A . 1_556 73.61(8) yes
O2W K2 O43A . 2_456 79.84(9) yes
O2W K2 O42A . 2_556 73.61(8) yes
O42A K2 O43A 1_556 1_456 81.09(9) yes
O43A K2 O43A 1_456 2_456 89.26(10) yes
O42A K2 O43A 2_556 1_456 152.93(10) yes
O42A K2 O43A 1_556 2_456 152.93(10) yes
O42A K2 O42A 1_556 2_556 96.15(10) yes
O42A K2 O43A 2_556 2_456 81.09(9) yes
S4B K3 O2W . . 78.47(5) yes
S4B K3 O41B . . 23.63(6) yes
S4B K3 O42B . . 24.96(7) yes
S4B K3 O42A . 1_556 70.87(6) yes
S4B K3 O43A . 1_556 85.56(6) yes
S4B K3 O2W . 1_655 94.10(6) yes
S4B K3 S4B . 2_555 111.64(4) yes
S4B K3 O41B . 2_555 121.69(7) yes
S4B K3 O42B . 2_555 96.07(7) yes
S4B K3 O42A . 2_556 145.18(7) yes
S4B K3 O43A . 2_556 160.55(7) yes
O2W K3 O41B . . 101.53(8) yes
O2W K3 O42B . . 54.96(9) yes
O2W K3 O42A . 1_556 67.86(8) yes
O2W K3 O43A . 1_556 115.20(9) yes
O2W K3 O2W . 1_655 166.45(13) yes
S4B K3 O2W 2_555 . 78.47(5) yes
O2W K3 O41B . 2_555 101.53(8) yes
O2W K3 O42B . 2_555 54.96(9) yes
O2W K3 O42A . 2_556 67.86(8) yes
O2W K3 O43A . 2_556 115.20(9) yes
O41B K3 O42B . . 48.53(9) yes
O41B K3 O42A . 1_556 75.26(9) yes
O41B K3 O43A . 1_556 71.01(8) yes
O2W K3 O41B 1_655 . 72.58(8) yes
S4B K3 O41B 2_555 . 121.69(7) yes
O41B K3 O41B . 2_555 121.19(10) yes
O41B K3 O42B . 2_555 113.82(9) yes
O41B K3 O42A . 2_556 162.77(10) yes
O41B K3 O43A . 2_556 138.51(9) yes
O42A K3 O42B 1_556 . 72.09(8) yes
O42B K3 O43A . 1_556 103.14(9) yes
O2W K3 O42B 1_655 . 115.52(10) yes
S4B K3 O42B 2_555 . 96.07(7) yes
O41B K3 O42B 2_555 . 113.82(9) yes
O42B K3 O42B . 2_555 75.45(9) yes
O42A K3 O42B 2_556 . 122.82(10) yes
O42B K3 O43A . 2_556 169.11(9) yes
O42A K3 O43A 1_556 1_556 47.64(8) yes
O2W K3 O42A 1_655 1_556 120.66(8) yes
S4B K3 O42A 2_555 1_556 145.18(7) yes
O41B K3 O42A 2_555 1_556 162.77(10) yes
O42A K3 O42B 1_556 2_555 122.82(10) yes
O42A K3 O42A 1_556 2_556 87.93(9) yes
O42A K3 O43A 1_556 2_556 100.51(9) yes
O2W K3 O43A 1_655 1_556 75.00(9) yes
S4B K3 O43A 2_555 1_556 160.55(7) yes
O41B K3 O43A 2_555 1_556 138.51(9) yes
O42B K3 O43A 2_555 1_556 169.11(9) yes
O42A K3 O43A 2_556 1_556 100.51(9) yes
O43A K3 O43A 1_556 2_556 76.15(9) yes
S4B K3 O2W 2_555 1_655 94.10(6) yes
O2W K3 O41B 1_655 2_555 72.58(8) yes
O2W K3 O42B 1_655 2_555 115.52(10) yes
O2W K3 O42A 1_655 2_556 120.66(8) yes
O2W K3 O43A 1_655 2_556 75.00(9) yes
S4B K3 O41B 2_555 2_555 23.63(6) yes
S4B K3 O42B 2_555 2_555 24.96(7) yes
S4B K3 O42A 2_555 2_556 70.87(6) yes
S4B K3 O43A 2_555 2_556 85.56(6) yes
O41B K3 O42B 2_555 2_555 48.53(9) yes
O41B K3 O42A 2_555 2_556 75.26(9) yes
O41B K3 O43A 2_555 2_556 71.01(8) yes
O42A K3 O42B 2_556 2_555 72.09(8) yes
O42B K3 O43A 2_555 2_556 103.14(9) yes
O42A K3 O43A 2_556 2_556 47.64(8) yes
O41A S4A O42A . . 112.82(19) no
O41A S4A O43A . . 112.72(19) no
O41A S4A C4A . . 106.33(17) no
O42A S4A O43A . . 111.95(18) no
O42A S4A C4A . . 105.28(17) no
O43A S4A C4A . . 107.12(18) no
K3 S4B O41B . . 49.33(13) no
K3 S4B O42B . . 62.39(13) no
K3 S4B O43B . . 129.77(13) no
K3 S4B C4B . . 122.20(14) no
O41B S4B O42B . . 111.53(19) no
O41B S4B O43B . . 114.83(19) no
O41B S4B C4B . . 105.87(18) no
O42B S4B O43B . . 111.0(2) no
O42B S4B C4B . . 105.19(18) no
O43B S4B C4B . . 107.79(18) no
K2 O2W K3 . . 80.85(11) yes
K2 O2W K3 . 1_455 85.61(12) yes
K3 O2W K3 . 1_455 166.45(17) yes
K1 O41A S4A 1_654 . 99.57(16) no
K1 O41A S4A 4_554 . 158.5(2) no
K1 O41A K1 1_654 4_554 85.21(9) yes
K3 O41B S4B . . 107.04(16) no
K1 O41B K3 1_655 . 111.44(10) yes
K1 O41B S4B 1_655 . 133.48(19) no
K1 O42A S4A 1_554 . 118.71(18) no
K2 O42A S4A 1_554 . 132.77(17) no
K3 O42A S4A 1_554 . 100.58(15) no
K1 O42A K2 1_554 1_554 100.58(10) yes
K1 O42A K3 1_554 1_554 113.15(10) yes
K2 O42A K3 1_554 1_554 85.52(10) yes
K3 O42B S4B . . 92.65(15) no
K3 O43A S4A 1_554 . 96.74(14) no
K1 O43A S4A 1_654 . 98.62(15) no
K2 O43A S4A 1_654 . 163.26(19) no
K1 O43A K3 1_654 1_554 95.55(9) yes
K2 O43A K3 1_654 1_554 84.90(9) yes
K1 O43A K2 1_654 1_654 97.79(9) yes
K1 O43B S4B . . 104.92(17) no
K1 O43B K1 . 4_555 87.96(9) yes
K1 O43B S4B 4_555 . 139.4(2) no
H11W O1W H12W . . 113.00 no
K2 O1W H11W . . 117.00 no
K2 O1W H12W . . 130.00 no
K2 O2W H2W . . 111.00 no
K3 O2W H2W . 2_555 65.00 no
K2 O2W H2W . 2_555 111.00 no
K3 O2W H2W . . 65.00 no
K3 O2W H2W 1_455 2_555 121.00 no
K3 O2W H2W 1_455 . 121.00 no
H2W O2W H2W . 2_555 106.00 no
H3W O3W H3W . 2_555 104.00 no
H41W O4W H42W . . 106.00 no
C2A C1A C6A . . 117.2(4) no
C1B C1A C6A . . 121.2(4) no
C1B C1A C2A . . 121.6(4) no
C1A C1B C6B . . 120.9(4) no
C1A C1B C2B . . 122.1(4) no
C2B C1B C6B . . 117.1(4) no
C1A C2A C3A . . 121.4(4) no
C1B C2B C3B . . 122.1(4) no
C2A C3A C4A . . 119.8(4) no
C2B C3B C4B . . 119.1(4) no
S4A C4A C3A . . 119.6(3) no
S4A C4A C5A . . 120.5(3) no
C3A C4A C5A . . 119.9(3) no
S4B C4B C3B . . 120.5(3) no
S4B C4B C5B . . 119.5(3) no
C3B C4B C5B . . 120.0(4) no
C4A C5A C6A . . 119.9(4) no
C4B C5B C6B . . 120.0(5) no
C1A C6A C5A . . 121.7(5) no
C1B C6B C5B . . 121.7(5) no
C1A C2A H2A . . 118.00 no
C3A C2A H2A . . 121.00 no
C1B C2B H2B . . 118.00 no
C3B C2B H2B . . 120.00 no
C4A C3A H3A . . 119.00 no
C2A C3A H3A . . 121.00 no
C2B C3B H3B . . 121.00 no
C4B C3B H3B . . 120.00 no
C4A C5A H5A . . 119.00 no
C6A C5A H5A . . 121.00 no
C6B C5B H5B . . 121.00 no
C4B C5B H5B . . 119.00 no
C1A C6A H6A . . 118.00 no
C5A C6A H6A . . 120.00 no
C5B C6B H6B . . 120.00 no
C1B C6B H6B . . 118.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
K1 O43B . 2.850(4) yes
K1 O41B 1_455 2.703(3) yes
K1 O41A 1_456 3.040(4) yes
K1 O43A 1_456 3.058(3) yes
K1 O42A 1_556 2.866(3) yes
K1 O43B 4_455 2.739(3) yes
K1 O41A 4_456 2.681(3) yes
K2 O1W . 2.703(6) yes
K2 O2W . 2.866(5) yes
K2 O43A 1_456 2.657(3) yes
K2 O42A 1_556 2.741(3) yes
K2 O43A 2_456 2.657(3) yes
K2 O42A 2_556 2.741(3) yes
K3 O2W . 3.079(4) yes
K3 O41B . 2.751(3) yes
K3 O42B . 3.076(4) yes
K3 O42A 1_556 2.938(3) yes
K3 O43A 1_556 3.027(3) yes
K3 O2W 1_655 2.793(4) yes
K3 O41B 2_555 2.751(3) yes
K3 O42B 2_555 3.076(4) yes
K3 O42A 2_556 2.938(3) yes
K3 O43A 2_556 3.027(3) yes
S4A O41A . 1.450(3) no
S4A O42A . 1.453(3) no
S4A O43A . 1.455(3) no
S4A C4A . 1.784(3) no
S4B O41B . 1.454(3) no
S4B O42B . 1.465(4) no
S4B O43B . 1.446(4) no
S4B C4B . 1.775(4) no
O1W H12W . 0.8300 no
O1W H11W . 0.9700 no
O2W H2W 2_555 0.9600 no
O2W H2W . 0.9600 no
O3W H3W . 0.9600 no
O3W H3W 2_555 0.9600 no
O4W H41W . 0.9000 no
O4W H42W . 0.8800 no
C1A C6A . 1.375(7) no
C1A C2A . 1.393(6) no
C1A C1B . 1.497(6) no
C1B C2B . 1.379(6) no
C1B C6B . 1.376(7) no
C2A C3A . 1.394(6) no
C2B C3B . 1.392(6) no
C3A C4A . 1.367(6) no
C3B C4B . 1.373(6) no
C4A C5A . 1.372(6) no
C4B C5B . 1.366(7) no
C5A C6A . 1.394(6) no
C5B C6B . 1.389(6) no
C2A H2A . 0.9500 no
C2B H2B . 0.9400 no
C3A H3A . 0.9500 no
C3B H3B . 0.9400 no
C5A H5A . 0.9500 no
C5B H5B . 0.9400 no
C6A H6A . 0.9500 no
C6B H6B . 0.9400 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
O1W H11W O4W 1_556 0.97 2.18 2.778(9) 119 yes
O2W H2W O42B . 0.96 1.91 2.840(5) 162 yes
O3W H3W O42B . 0.96 1.95 2.884(5) 162 yes
O4W H41W O3W . 0.90 1.82 2.715(9) 180 yes
O4W H41W O3W . 0.90 1.82 2.715(9) 180 yes
C5A H5A O43A . 0.95 2.50 2.916(5) 106 yes
C5B H5B O41B . 0.94 2.47 2.873(5) 106 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_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O41B K1 O43B S4B 1_455 . . -63.28(18) no
O41B K1 O43B K1 1_455 . 4_555 155.80(9) no
O43A K1 O43B S4B 1_456 . . 24.6(3) no
O43A K1 O43B K1 1_456 . 4_555 -116.35(19) no
O42A K1 O43B S4B 1_556 . . 54.89(16) no
O42A K1 O43B K1 1_556 . 4_555 -86.03(10) no
O43B K1 O43B S4B 4_455 . . -135.85(18) no
O43B K1 O43B K1 4_455 . 4_555 83.23(10) no
O41A K1 O43B S4B 4_456 . . 148.94(16) no
O41A K1 O43B K1 4_456 . 4_555 8.02(10) no
O43B K1 O41B S4B . 1_455 1_455 -92.7(2) no
O43B K1 O43A K2 . 1_456 . 10.8(2) no
O43B K1 O43A S4A . 1_456 1_456 -172.48(16) no
O43B K1 O42A K2 . 1_556 . -145.49(11) no
O43B K1 O42A K3 . 1_556 . -55.87(11) no
O43B K1 O42A S4A . 1_556 1_556 61.65(17) no
O43B K1 O43B K1 . 4_455 4_455 -165.58(11) no
O43B K1 O43B S4B . 4_455 4_455 -54.9(3) no
O43B K1 O41A S4A . 4_456 4_456 96.8(5) no
O43B K1 O41A K1 . 4_456 4_555 -7.24(9) no
O1W K2 O43A K1 . 1_456 . 125.43(12) no
O2W K2 O43A K1 . 1_456 . -53.67(9) no
O1W K2 O42A K1 . 1_556 . -121.86(13) no
O2W K2 O42A K1 . 1_556 . 59.14(10) no
O2W K3 S4B O41B . . . 167.29(17) no
O2W K3 S4B O42B . . . -18.15(16) no
O2W K3 S4B O43B . . . 77.0(2) no
O2W K3 S4B C4B . . . -109.31(18) no
O41B K3 S4B O42B . . . 174.6(2) no
O41B K3 S4B O43B . . . -90.3(2) no
O41B K3 S4B C4B . . . 83.4(2) no
O42B K3 S4B O41B . . . -174.6(2) no
O42B K3 S4B O43B . . . 95.2(2) no
O42B K3 S4B C4B . . . -91.2(2) no
O42A K3 S4B O41B 1_556 . . 96.94(16) no
O42A K3 S4B O42B 1_556 . . -88.50(16) no
O42A K3 S4B O43B 1_556 . . 6.6(2) no
O42A K3 S4B C4B 1_556 . . -179.66(18) no
O43A K3 S4B O41B 1_556 . . 50.45(16) no
O43A K3 S4B O42B 1_556 . . -135.00(15) no
O43A K3 S4B O43B 1_556 . . -39.9(2) no
O43A K3 S4B C4B 1_556 . . 133.85(17) no
O2W K3 S4B O41B 1_655 . . -24.14(17) no
O2W K3 S4B O42B 1_655 . . 150.41(16) no
O2W K3 S4B O43B 1_655 . . -114.4(2) no
O2W K3 S4B C4B 1_655 . . 59.26(18) no
S4B K3 S4B O41B 2_555 . . -120.20(16) no
S4B K3 S4B O42B 2_555 . . 54.36(14) no
S4B K3 S4B O43B 2_555 . . 149.50(19) no
S4B K3 S4B C4B 2_555 . . -36.80(17) no
O41B K3 S4B O41B 2_555 . . -96.17(17) no
O41B K3 S4B O42B 2_555 . . 78.38(16) no
O41B K3 S4B O43B 2_555 . . 173.5(2) no
O41B K3 S4B C4B 2_555 . . -12.77(19) no
O42B K3 S4B O41B 2_555 . . -140.37(17) no
O42B K3 S4B O42B 2_555 . . 34.19(16) no
O42B K3 S4B O43B 2_555 . . 129.3(2) no
O42B K3 S4B C4B 2_555 . . -56.97(18) no
O42A K3 S4B O41B 2_556 . . 152.50(19) no
O42A K3 S4B O42B 2_556 . . -32.95(18) no
O42A K3 S4B O43B 2_556 . . 62.2(2) no
O42A K3 S4B C4B 2_556 . . -124.1(2) no
S4B K3 O2W K2 . . . -122.40(3) no
O41B K3 O2W K2 . . . -117.24(7) no
O42B K3 O2W K2 . . . -131.64(8) no
S4B K3 O41B K1 . . 1_655 153.3(2) no
O2W K3 O41B S4B . . . -12.71(17) no
O2W K3 O41B K1 . . 1_655 140.62(11) no
O42B K3 O41B S4B . . . 3.06(12) no
O42B K3 O41B K1 . . 1_655 156.39(16) no
O42A K3 O41B S4B 1_556 . . -75.87(15) no
O43A K3 O41B S4B 1_556 . . -125.62(17) no
O2W K3 O41B S4B 1_655 . . 154.69(18) no
S4B K3 O41B S4B 2_555 . . 70.76(16) no
O41B K3 O41B S4B 2_555 . . 98.52(16) no
O42B K3 O41B S4B 2_555 . . 43.89(18) no
O43A K3 O41B S4B 2_556 . . -165.15(13) no
O2W K3 O42B S4B . . . 158.11(18) no
O41B K3 O42B S4B . . . -2.91(11) no
O42A K3 O42B S4B 1_556 . . 83.00(14) no
O43A K3 O42B S4B 1_556 . . 46.38(15) no
O2W K3 O42B S4B 1_655 . . -33.08(17) no
S4B K3 O42B S4B 2_555 . . -130.57(13) no
O41B K3 O42B S4B 2_555 . . -114.34(14) no
O42B K3 O42B S4B 2_555 . . -144.75(16) no
O42A K3 O42B S4B 2_556 . . 158.31(12) no
S4B K3 O42A K1 . 1_556 . 36.28(8) no
S4B K3 O42A K2 . 1_556 . 135.88(8) no
O2W K3 O42A K1 . 1_556 . -48.71(11) no
O41B K3 O42A K1 . 1_556 . 60.57(11) no
O41B K3 O42A K2 . 1_556 . 160.18(10) no
O42B K3 O42A K1 . 1_556 . 9.96(11) no
O42B K3 O42A K2 . 1_556 . 109.57(10) no
S4B K3 O42A K2 . 2_556 . -35.22(15) no
O42B K3 O42A K2 . 2_556 . -51.07(12) no
O42A S4A O41A K1 . . 1_654 -112.87(16) no
O42A S4A O41A K1 . . 4_554 -11.5(6) no
O43A S4A O41A K1 . . 1_654 15.15(19) no
O43A S4A O41A K1 . . 4_554 116.5(5) no
C4A S4A O41A K1 . . 1_654 132.23(15) no
C4A S4A O41A K1 . . 4_554 -126.4(5) no
O41A S4A O42A K1 . . 1_554 -13.0(2) no
O41A S4A O42A K2 . . 1_554 -155.4(2) no
O41A S4A O42A K3 . . 1_554 110.94(17) no
O43A S4A O42A K1 . . 1_554 -141.42(17) no
O43A S4A O42A K2 . . 1_554 76.2(3) no
O43A S4A O42A K3 . . 1_554 -17.47(19) no
C4A S4A O42A K1 . . 1_554 102.53(18) no
C4A S4A O42A K2 . . 1_554 -39.8(3) no
C4A S4A O42A K3 . . 1_554 -133.52(14) no
O41A S4A O43A K3 . . 1_554 -111.70(15) no
O41A S4A O43A K1 . . 1_654 -15.01(18) no
O42A S4A O43A K3 . . 1_554 16.77(18) no
O42A S4A O43A K1 . . 1_654 113.45(15) no
C4A S4A O43A K3 . . 1_554 131.69(15) no
C4A S4A O43A K1 . . 1_654 -131.62(15) no
O41A S4A C4A C3A . . . 59.0(4) no
O41A S4A C4A C5A . . . -122.4(4) no
O42A S4A C4A C3A . . . -60.9(4) no
O42A S4A C4A C5A . . . 117.7(4) no
O43A S4A C4A C3A . . . 179.8(3) no
O43A S4A C4A C5A . . . -1.6(4) no
K3 S4B O41B K1 . . 1_655 -144.8(3) no
O42B S4B O41B K3 . . . -5.2(2) no
O42B S4B O41B K1 . . 1_655 -150.0(2) no
O43B S4B O41B K3 . . . 122.13(18) no
O43B S4B O41B K1 . . 1_655 -22.7(3) no
C4B S4B O41B K3 . . . -119.08(16) no
C4B S4B O41B K1 . . 1_655 96.1(2) no
O41B S4B O42B K3 . . . 4.44(17) no
O43B S4B O42B K3 . . . -124.95(15) no
C4B S4B O42B K3 . . . 118.76(15) no
K3 S4B O43B K1 . . . -44.0(2) no
K3 S4B O43B K1 . . 4_555 60.7(3) no
O41B S4B O43B K1 . . . -100.68(18) no
O41B S4B O43B K1 . . 4_555 4.0(3) no
O42B S4B O43B K1 . . . 26.9(2) no
O42B S4B O43B K1 . . 4_555 131.6(3) no
C4B S4B O43B K1 . . . 141.61(16) no
C4B S4B O43B K1 . . 4_555 -113.7(3) no
K3 S4B C4B C3B . . . 142.0(3) no
K3 S4B C4B C5B . . . -36.5(5) no
O41B S4B C4B C3B . . . -166.4(3) no
O41B S4B C4B C5B . . . 15.1(5) no
O42B S4B C4B C3B . . . 75.4(4) no
O42B S4B C4B C5B . . . -103.1(5) no
O43B S4B C4B C3B . . . -43.0(4) no
O43B S4B C4B C5B . . . 138.5(4) no
C2A C1A C1B C2B . . . 3.0(6) no
C2A C1A C1B C6B . . . -178.3(5) no
C6A C1A C1B C2B . . . -176.3(4) no
C6A C1A C1B C6B . . . 2.5(7) no
C1B C1A C2A C3A . . . -177.7(4) no
C6A C1A C2A C3A . . . 1.6(7) no
C1B C1A C6A C5A . . . 178.1(5) no
C2A C1A C6A C5A . . . -1.2(8) no
C1A C1B C2B C3B . . . 178.6(4) no
C6B C1B C2B C3B . . . -0.2(7) no
C1A C1B C6B C5B . . . -178.0(6) no
C2B C1B C6B C5B . . . 0.8(9) no
C1A C2A C3A C4A . . . -0.5(7) no
C1B C2B C3B C4B . . . -1.5(6) no
C2A C3A C4A S4A . . . 177.5(4) no
C2A C3A C4A C5A . . . -1.1(7) no
C2B C3B C4B S4B . . . -175.8(3) no
C2B C3B C4B C5B . . . 2.7(7) no
S4A C4A C5A C6A . . . -177.1(4) no
C3A C4A C5A C6A . . . 1.5(7) no
S4B C4B C5B C6B . . . 176.4(5) no
C3B C4B C5B C6B . . . -2.1(9) no
C4A C5A C6A C1A . . . -0.3(8) no
C4B C5B C6B C1B . . . 0.4(10) no
