#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/72/2017266.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_2017266
loop_
_publ_author_name
'Prochniak, G.'
'Videnova-Adrabinska, V.'
_publ_section_title
;
 Poly[hexaaquabis(μ₄-4-carboxybenzenesulfonato)bis(μ₃-4-carboxybenzenesulfonato)calcium(II)dipotassium(I)]
;
_journal_coeditor_code           SQ3195
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m287
_journal_page_last               m290
_journal_paper_doi               10.1107/S0108270109021337
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ca K2 (C7 H5 O5 S)4 (H2 O)6]'
_chemical_formula_moiety         'C28 H32 Ca K2 O26 S4'
_chemical_formula_sum            'C28 H32 Ca K2 O26 S4'
_chemical_formula_weight         1031.10
_chemical_name_systematic
;
Poly[hexaaquabis(μ₄-4-carboxybenzenesulfonato-
κ⁴O¹:O^1'^:O^1''^:O⁴)bis(μ₃-4-
carboxybenzenesulfonato-
κ²O¹:O^1'^)calcium(II)dipotassium(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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.474(2)
_cell_angle_beta                 97.472(2)
_cell_angle_gamma                105.491(2)
_cell_formula_units_Z            1
_cell_length_a                   8.1321(2)
_cell_length_b                   10.0250(2)
_cell_length_c                   12.6802(3)
_cell_measurement_reflns_used    13922
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      32.7213
_cell_measurement_theta_min      2.4398
_cell_volume                     969.63(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction Model?'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30945
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.9597
_exptl_absorpt_correction_T_min  0.8798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5921
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0533P)²+0.0236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                4670
_reflns_number_total             5921
_reflns_threshold_expression     I>2σ(I)
_cod_duplicate_entry             2017206
_cod_data_source_file            sq3195.cif
_cod_data_source_block           I
_cod_database_code               2017266
_cod_database_fobs_code          2017266
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca Ca 0.0000 0.5000 0.5000 0.01992(11) Uani d S 1 . .
K K 0.31787(5) 1.04069(4) 0.40999(3) 0.02490(10) Uani d . 1 . .
S S41A 0.35559(5) 0.65053(4) 0.37099(3) 0.01508(9) Uani d . 1 . .
O O42A 0.17893(15) 0.57405(13) 0.37756(10) 0.0267(3) Uani d . 1 . .
O O43A 0.47802(17) 0.57937(14) 0.41193(11) 0.0296(3) Uani d . 1 . .
O O41A 0.40558(17) 0.79816(12) 0.41988(10) 0.0248(3) Uani d . 1 . .
O O11A 0.25945(17) 0.55155(14) -0.17345(10) 0.0291(3) Uani d . 1 . .
O O12A 0.53019(17) 0.69630(14) -0.12608(11) 0.0280(3) Uani d . 1 . .
H H12A 0.512(3) 0.693(2) -0.193(2) 0.042 Uiso d . 1 . .
C C1A 0.3815(2) 0.62672(16) 0.01333(13) 0.0167(3) Uani d . 1 . .
C C2A 0.5234(2) 0.70667(17) 0.09216(14) 0.0206(3) Uani d . 1 . .
H H2A 0.6272 0.7562 0.0712 0.025 Uiso calc R 1 . .
C C3A 0.5135(2) 0.71403(18) 0.20053(14) 0.0211(3) Uani d . 1 . .
H H3A 0.6102 0.7688 0.2542 0.025 Uiso calc R 1 . .
C C4A 0.3616(2) 0.64097(15) 0.23109(13) 0.0150(3) Uani d . 1 . .
C C5A 0.2194(2) 0.56056(17) 0.15323(14) 0.0205(3) Uani d . 1 . .
H H5A 0.1155 0.5114 0.1742 0.025 Uiso calc R 1 . .
C C6A 0.2314(2) 0.55312(18) 0.04492(14) 0.0216(3) Uani d . 1 . .
H H6A 0.1356 0.4968 -0.0087 0.026 Uiso calc R 1 . .
C C11A 0.3833(2) 0.61969(17) -0.10450(14) 0.0192(3) Uani d . 1 . .
S S41B 0.10972(6) 0.83869(4) 0.63692(3) 0.01957(10) Uani d . 1 . .
O O41B 0.22528(18) 0.96682(12) 0.61825(11) 0.0305(3) Uani d . 1 . .
O O43B 0.17007(18) 0.71542(12) 0.60756(10) 0.0277(3) Uani d . 1 . .
O O42B -0.07007(18) 0.81148(15) 0.58693(11) 0.0353(3) Uani d . 1 . .
O O11B 0.25169(17) 0.95045(14) 1.18416(10) 0.0283(3) Uani d . 1 . .
O O12B -0.02384(17) 0.81432(14) 1.14191(11) 0.0286(3) Uani d . 1 . .
H H12B -0.005(3) 0.828(2) 1.213(2) 0.043 Uiso d . 1 . .
O O1W 0.19325(16) 0.42311(12) 0.61428(10) 0.0201(2) Uani d . 1 . .
H H1W 0.218(3) 0.465(2) 0.6759(19) 0.030 Uiso d . 1 . .
H H2W 0.278(3) 0.406(2) 0.5964(18) 0.030 Uiso d . 1 . .
O O2W 0.48191(18) 1.28956(13) 0.33412(11) 0.0259(3) Uani d D 1 . .
H H3W 0.463(3) 1.351(2) 0.3688(18) 0.039 Uiso d D 1 . .
H H4W 0.577(3) 1.283(2) 0.350(2) 0.039 Uiso d . 1 . .
O O3W -0.01468(18) 0.84578(14) 0.35085(11) 0.0259(3) Uani d . 1 . .
H H5W -0.077(3) 0.896(2) 0.3729(19) 0.039 Uiso d . 1 . .
H H6W -0.058(3) 0.765(2) 0.3658(19) 0.039 Uiso d . 1 . .
C C1B 0.1174(2) 0.87436(16) 0.99832(13) 0.0177(3) Uani d . 1 . .
C C2B -0.0341(2) 0.80257(17) 0.92490(14) 0.0221(3) Uani d . 1 . .
H H2B -0.1362 0.7589 0.9503 0.027 Uiso calc R 1 . .
C C3B -0.0363(2) 0.79475(18) 0.81454(14) 0.0225(3) Uani d . 1 . .
H H3B -0.1401 0.7469 0.7643 0.027 Uiso calc R 1 . .
C C4B 0.1136(2) 0.85708(16) 0.77813(13) 0.0175(3) Uani d . 1 . .
C C5B 0.2660(2) 0.92976(17) 0.85057(14) 0.0224(3) Uani d . 1 . .
H H5B 0.3684 0.9723 0.8250 0.027 Uiso calc R 1 . .
C C6B 0.2659(2) 0.93906(18) 0.96071(14) 0.0227(4) Uani d . 1 . .
H H6B 0.3685 0.9902 1.0110 0.027 Uiso calc R 1 . .
C C11B 0.1243(2) 0.88514(17) 1.11725(14) 0.0200(3) Uani d . 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'
Ca Ca 0.2262 0.3064 '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
O42A Ca O42A . 2_566 180.0000(10) ?
O42A Ca O43B . . 82.09(4) ?
O42A Ca O43B 2_566 . 97.91(4) ?
O42A Ca O43B . 2_566 97.91(4) ?
O42A Ca O43B 2_566 2_566 82.09(4) ?
O43B Ca O43B . 2_566 180.0 ?
O42A Ca O1W . 2_566 81.21(4) ?
O42A Ca O1W 2_566 2_566 98.79(4) ?
O43B Ca O1W . 2_566 100.64(4) ?
O43B Ca O1W 2_566 2_566 79.36(4) ?
O42A Ca O1W . . 98.79(4) ?
O42A Ca O1W 2_566 . 81.21(4) ?
O43B Ca O1W . . 79.36(4) ?
O43B Ca O1W 2_566 . 100.64(4) ?
O1W Ca O1W 2_566 . 180.0 ?
O41A K O42B . 2_576 149.91(4) ?
O41A K O11B . 1_554 85.92(4) ?
O42B K O11B 2_576 1_554 95.53(4) ?
O41A K O3W . . 80.80(4) ?
O42B K O3W 2_576 . 71.24(4) ?
O11B K O3W 1_554 . 71.91(4) ?
O41A K O41A . 2_676 92.92(3) ?
O42B K O41A 2_576 2_676 104.53(4) ?
O11B K O41A 1_554 2_676 139.97(4) ?
O3W K O41A . 2_676 147.36(4) ?
O41A K O2W . . 131.48(4) ?
O42B K O2W 2_576 . 77.60(4) ?
O11B K O2W 1_554 . 76.95(4) ?
O3W K O2W . . 132.82(4) ?
O41A K O2W 2_676 . 74.15(4) ?
O41A K O41B . . 75.94(4) ?
O42B K O41B 2_576 . 86.25(4) ?
O11B K O41B 1_554 . 144.71(4) ?
O3W K O41B . . 75.43(4) ?
O41A K O41B 2_676 . 71.98(4) ?
O2W K O41B . . 137.15(4) ?
O41A K H4W . . 118.1(4) ?
O42B K H4W 2_576 . 91.7(4) ?
O11B K H4W 1_554 . 80.7(5) ?
O3W K H4W . . 145.7(5) ?
O41A K H4W 2_676 . 64.7(5) ?
O2W K H4W . . 15.1(4) ?
O41B K H4W . . 134.5(5) ?
O41A K H5W . . 94.5(4) ?
O42B K H5W 2_576 . 56.5(4) ?
O11B K H5W 1_554 . 80.0(4) ?
O3W K H5W . . 15.6(4) ?
O41A K H5W 2_676 . 139.8(4) ?
O2W K H5W . . 125.6(4) ?
O41B K H5W . . 71.7(4) ?
H4W K H5W . . 140.5(6) ?
O41A S41A O42A . . 113.94(8) ?
O41A S41A O43A . . 112.39(8) ?
O42A S41A O43A . . 110.88(8) ?
O41A S41A C4A . . 106.96(7) ?
O42A S41A C4A . . 105.83(7) ?
O43A S41A C4A . . 106.24(7) ?
S41A O42A Ca . . 142.63(8) ?
S41A O41A K . . 142.44(8) ?
S41A O41A K . 2_676 130.48(7) ?
K O41A K . 2_676 87.08(3) ?
C11A O12A H12A . . 105.1(17) ?
C6A C1A C2A . . 119.42(15) ?
C6A C1A C11A . . 118.36(15) ?
C2A C1A C11A . . 122.21(14) ?
C3A C2A C1A . . 120.15(15) ?
C3A C2A H2A . . 119.9 ?
C1A C2A H2A . . 119.9 ?
C2A C3A C4A . . 119.84(16) ?
C2A C3A H3A . . 120.1 ?
C4A C3A H3A . . 120.1 ?
C5A C4A C3A . . 120.55(15) ?
C5A C4A S41A . . 121.00(11) ?
C3A C4A S41A . . 118.44(12) ?
C6A C5A C4A . . 119.05(14) ?
C6A C5A H5A . . 120.5 ?
C4A C5A H5A . . 120.5 ?
C5A C6A C1A . . 120.98(16) ?
C5A C6A H6A . . 119.5 ?
C1A C6A H6A . . 119.5 ?
O11A C11A O12A . . 123.79(16) ?
O11A C11A C1A . . 122.48(15) ?
O12A C11A C1A . . 113.71(15) ?
O41B S41B O42B . . 114.21(8) ?
O41B S41B O43B . . 112.44(8) ?
O42B S41B O43B . . 110.72(8) ?
O41B S41B C4B . . 107.41(8) ?
O42B S41B C4B . . 106.39(8) ?
O43B S41B C4B . . 104.99(7) ?
S41B O41B K . . 128.98(7) ?
S41B O43B Ca . . 125.24(8) ?
S41B O42B K . 2_576 136.05(8) ?
C11B O11B K . 1_556 134.89(11) ?
C11B O12B H12B . . 104.6(16) ?
Ca O1W H1W . . 115.1(15) ?
Ca O1W H2W . . 122.7(16) ?
H1W O1W H2W . . 109(2) ?
K O2W H3W . . 106.5(18) ?
K O2W H4W . . 94.4(17) ?
H3W O2W H4W . . 115(2) ?
K O3W H5W . . 101.2(16) ?
K O3W H6W . . 132.4(16) ?
H5W O3W H6W . . 106(2) ?
C6B C1B C2B . . 119.70(15) ?
C6B C1B C11B . . 118.81(15) ?
C2B C1B C11B . . 121.48(15) ?
C3B C2B C1B . . 120.05(15) ?
C3B C2B H2B . . 120.0 ?
C1B C2B H2B . . 120.0 ?
C4B C3B C2B . . 119.62(16) ?
C4B C3B H3B . . 120.2 ?
C2B C3B H3B . . 120.2 ?
C3B C4B C5B . . 121.01(15) ?
C3B C4B S41B . . 118.66(13) ?
C5B C4B S41B . . 120.31(12) ?
C6B C5B C4B . . 118.90(15) ?
C6B C5B H5B . . 120.6 ?
C4B C5B H5B . . 120.6 ?
C5B C6B C1B . . 120.70(16) ?
C5B C6B H6B . . 119.7 ?
C1B C6B H6B . . 119.7 ?
O11B C11B O12B . . 123.69(16) ?
O11B C11B C1B . . 123.68(15) ?
O12B C11B C1B . . 112.63(15) ?
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
Ca O42A . 2.3300(11) y
Ca O42A 2_566 2.3300(11) y
Ca O43B . 2.3415(13) y
Ca O43B 2_566 2.3415(13) y
Ca O1W 2_566 2.3554(13) y
Ca O1W . 2.3554(13) y
K O41A . 2.7256(12) y
K O42B 2_576 2.8031(15) y
K O11B 1_554 2.8078(13) y
K O3W . 2.8128(14) y
K O41A 2_676 2.8446(13) y
K O2W . 2.8623(13) y
K O41B . 2.9807(13) y
K H4W . 3.03(2) ?
K H5W . 3.09(2) ?
S41A O41A . 1.4432(12) ?
S41A O42A . 1.4561(12) ?
S41A O43A . 1.4573(13) ?
S41A C4A . 1.7702(16) ?
O41A K 2_676 2.8446(13) ?
O11A C11A . 1.214(2) ?
O12A C11A . 1.3222(19) ?
O12A H12A . 0.83(2) ?
C1A C6A . 1.388(2) ?
C1A C2A . 1.394(2) ?
C1A C11A . 1.488(2) ?
C2A C3A . 1.379(2) ?
C2A H2A . 0.9500 ?
C3A C4A . 1.392(2) ?
C3A H3A . 0.9500 ?
C4A C5A . 1.390(2) ?
C5A C6A . 1.382(2) ?
C5A H5A . 0.9500 ?
C6A H6A . 0.9500 ?
S41B O41B . 1.4463(12) ?
S41B O42B . 1.4522(14) ?
S41B O43B . 1.4637(12) ?
S41B C4B . 1.7681(17) ?
O42B K 2_576 2.8031(15) ?
O11B C11B . 1.211(2) ?
O11B K 1_556 2.8078(13) ?
O12B C11B . 1.326(2) ?
O12B H12B . 0.87(2) ?
O1W H1W . 0.80(2) ?
O1W H2W . 0.80(2) ?
O2W H3W . 0.770(16) ?
O2W H4W . 0.79(2) ?
O3W H5W . 0.84(2) ?
O3W H6W . 0.85(2) ?
C1B C6B . 1.389(2) ?
C1B C2B . 1.391(2) ?
C1B C11B . 1.489(2) ?
C2B C3B . 1.388(2) ?
C2B H2B . 0.9500 ?
C3B C4B . 1.383(2) ?
C3B H3B . 0.9500 ?
C4B C5B . 1.391(2) ?
C5B C6B . 1.386(2) ?
C5B H5B . 0.9500 ?
C6B H6B . 0.9500 ?
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 H1W O11A 1_556 0.80(2) 1.93(2) 2.7248(18) 175(2) y
O1W H2W O43A 2_666 0.80(2) 1.97(2) 2.7425(18) 161(2) y
O2W H3W O43A 1_565 0.770(16) 2.236(18) 2.9374(19) 152(2) y
O2W H4W O43B 2_676 0.79(2) 2.06(2) 2.846(2) 175(2) y
O3W H5W O41B 2_576 0.84(2) 2.06(2) 2.880(2) 163(2) y
O3W H6W O1W 2_566 0.85(2) 1.99(2) 2.8281(17) 171(2) y
O12A H12A O2W 2_675 0.83(2) 1.83(3) 2.6531(18) 168(2) y
O12B H12B O3W 1_556 0.87(2) 1.75(3) 2.6104(18) 168(2) y
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
O41A S41A O42A Ca . . . . -65.38(15) ?
O43A S41A O42A Ca . . . . 62.59(15) ?
C4A S41A O42A Ca . . . . 177.39(12) ?
O43B Ca O42A S41A . . . . 35.10(13) ?
O43B Ca O42A S41A 2_566 . . . -144.90(13) ?
O1W Ca O42A S41A 2_566 . . . 137.22(14) ?
O1W Ca O42A S41A . . . . -42.78(14) ?
O42A S41A O41A K . . . . -58.55(13) ?
O43A S41A O41A K . . . . 174.25(10) ?
C4A S41A O41A K . . . . 58.02(13) ?
O42A S41A O41A K . . . 2_676 121.76(9) ?
O43A S41A O41A K . . . 2_676 -5.45(11) ?
C4A S41A O41A K . . . 2_676 -121.67(9) ?
O42B K O41A S41A 2_576 . . . 54.15(16) ?
O11B K O41A S41A 1_554 . . . -39.85(12) ?
O3W K O41A S41A . . . . 32.46(12) ?
O41A K O41A S41A 2_676 . . . -179.76(14) ?
O2W K O41A S41A . . . . -108.43(12) ?
O41B K O41A S41A . . . . 109.63(12) ?
O42B K O41A K 2_576 . . 2_676 -126.09(7) ?
O11B K O41A K 1_554 . . 2_676 139.91(4) ?
O3W K O41A K . . . 2_676 -147.77(4) ?
O41A K O41A K 2_676 . . 2_676 0.0 ?
O2W K O41A K . . . 2_676 71.33(5) ?
O41B K O41A K . . . 2_676 -70.61(4) ?
C6A C1A C2A C3A . . . . -0.9(2) ?
C11A C1A C2A C3A . . . . 177.67(15) ?
C1A C2A C3A C4A . . . . 0.2(3) ?
C2A C3A C4A C5A . . . . -0.1(3) ?
C2A C3A C4A S41A . . . . 178.85(13) ?
O41A S41A C4A C5A . . . . -127.22(13) ?
O42A S41A C4A C5A . . . . -5.39(15) ?
O43A S41A C4A C5A . . . . 112.55(14) ?
O41A S41A C4A C3A . . . . 53.88(15) ?
O42A S41A C4A C3A . . . . 175.71(13) ?
O43A S41A C4A C3A . . . . -66.35(15) ?
C3A C4A C5A C6A . . . . 0.6(2) ?
S41A C4A C5A C6A . . . . -178.31(13) ?
C4A C5A C6A C1A . . . . -1.3(3) ?
C2A C1A C6A C5A . . . . 1.5(3) ?
C11A C1A C6A C5A . . . . -177.19(15) ?
C6A C1A C11A O11A . . . . -0.5(2) ?
C2A C1A C11A O11A . . . . -179.14(16) ?
C6A C1A C11A O12A . . . . 178.24(15) ?
C2A C1A C11A O12A . . . . -0.4(2) ?
O42B S41B O41B K . . . . -63.81(12) ?
O43B S41B O41B K . . . . 63.45(12) ?
C4B S41B O41B K . . . . 178.47(8) ?
O41A K O41B S41B . . . . -57.06(10) ?
O42B K O41B S41B 2_576 . . . 98.48(10) ?
O11B K O41B S41B 1_554 . . . 4.19(15) ?
O3W K O41B S41B . . . . 26.90(10) ?
O41A K O41B S41B 2_676 . . . -154.92(11) ?
O2W K O41B S41B . . . . 165.71(8) ?
O41B S41B O43B Ca . . . . -131.12(8) ?
O42B S41B O43B Ca . . . . -2.03(11) ?
C4B S41B O43B Ca . . . . 112.41(9) ?
O42A Ca O43B S41B . . . . 110.27(9) ?
O42A Ca O43B S41B 2_566 . . . -69.73(9) ?
O1W Ca O43B S41B 2_566 . . . 30.82(9) ?
O1W Ca O43B S41B . . . . -149.18(9) ?
O41B S41B O42B K . . . 2_576 -54.39(13) ?
O43B S41B O42B K . . . 2_576 177.47(9) ?
C4B S41B O42B K . . . 2_576 63.92(12) ?
C6B C1B C2B C3B . . . . 0.5(2) ?
C11B C1B C2B C3B . . . . 179.84(15) ?
C1B C2B C3B C4B . . . . 0.9(3) ?
C2B C3B C4B C5B . . . . -1.1(3) ?
C2B C3B C4B S41B . . . . 177.17(13) ?
O41B S41B C4B C3B . . . . 146.59(13) ?
O42B S41B C4B C3B . . . . 23.90(15) ?
O43B S41B C4B C3B . . . . -93.53(14) ?
O41B S41B C4B C5B . . . . -35.08(15) ?
O42B S41B C4B C5B . . . . -157.78(14) ?
O43B S41B C4B C5B . . . . 84.80(14) ?
C3B C4B C5B C6B . . . . 0.0(2) ?
S41B C4B C5B C6B . . . . -178.28(13) ?
C4B C5B C6B C1B . . . . 1.4(3) ?
C2B C1B C6B C5B . . . . -1.7(3) ?
C11B C1B C6B C5B . . . . 178.98(15) ?
K O11B C11B O12B 1_556 . . . -12.9(3) ?
K O11B C11B C1B 1_556 . . . 167.80(11) ?
C6B C1B C11B O11B . . . . 1.8(3) ?
C2B C1B C11B O11B . . . . -177.47(16) ?
C6B C1B C11B O12B . . . . -177.56(15) ?
C2B C1B C11B O12B . . . . 3.1(2) ?
