#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/47/2214751.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_2214751
loop_
_publ_author_name
'B. Thimme Gowda'
'K. S. Babitha'
'Ingrid Svoboda'
'Hartmut Fuess'
_publ_section_title
;
 Potassium 4-chlorobenzenesulfonate
;
_journal_coeditor_code           IM2021
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2222
_journal_page_last               m2222
_journal_paper_doi               10.1107/S1600536807035830
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[K (C6 H4 Cl O3 S)]'
_chemical_formula_moiety         'C6 H4 Cl  K O3 S '
_chemical_formula_sum            'C6 H4 Cl K O3 S'
_chemical_formula_weight         230.70
_chemical_name_common            'Potassium 4-chloro-benzenesulfonate'
_chemical_name_systematic
;
poly[μ₄-4-chlorobenzenesulfonato-potassium(I)]
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.236(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.1688(6)
_cell_length_b                   6.8130(10)
_cell_length_c                   9.8040(10)
_cell_measurement_reflns_used    3635
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      27.392
_cell_measurement_theta_min      2.141
_cell_volume                     408.76(8)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
'PLATON (Spek 2003) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      303(2)
_diffrn_detector_area_resol_mean 8.4012
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with Sapphire CCD detector
;
_diffrn_measurement_method
;
Rotation method data acquisition using ω and φ
;
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6343
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         3.33
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  0.9321
_exptl_absorpt_correction_T_min  0.6229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.530
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0419P)²+0.7009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                799
_reflns_number_total             912
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            im2021.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P2yb
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2214751
_cod_database_fobs_code          2214751
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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
K K1 0.79613(14) 0.2500 1.00401(9) 0.0328(3) Uani d S 1
Cl Cl1 0.27258(19) 0.2500 0.84491(10) 0.0466(3) Uani d S 1
S S1 0.29017(16) 0.2500 0.20716(9) 0.0281(3) Uani d S 1
O O1 0.1741(4) 0.4253(3) 0.15569(19) 0.0422(5) Uani d . 1
O O3 0.5178(5) 0.2500 0.1871(3) 0.0492(9) Uani d S 1
C C1 0.2845(4) 0.2500 0.38707(19) 0.0262(8) Uani d SG 1
C C2 0.4690(4) 0.1982(4) 0.4761(3) 0.0287(15) Uani d PG 0.50
H H2 0.5946 0.1567 0.4411 0.034 Uiso d PR 0.50
C C3 0.4658(4) 0.2084(7) 0.6175(2) 0.034(2) Uani d PG 0.50
H H3 0.5892 0.1737 0.6770 0.041 Uiso d PR 0.50
C C4 0.2781(5) 0.2704(8) 0.6697(2) 0.0252(11) Uani d PG 0.50
C C5 0.0935(4) 0.3223(7) 0.5807(3) 0.0343(13) Uani d PG 0.50
H H5 -0.0321 0.3638 0.6157 0.041 Uiso d PR 0.50
C C6 0.0968(4) 0.3120(4) 0.4394(3) 0.0304(12) Uani d PG 0.50
H H6 -0.0267 0.3467 0.3798 0.037 Uiso d PR 0.50
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'
Cl Cl 0.1484 0.1585 '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
O3 K1 O1 1_556 2_646 119.17(6)
O3 K1 O1 1_556 3_666 119.17(5)
O1 K1 O1 2_646 3_666 108.27(9)
O3 K1 O1 1_556 1_656 101.76(8)
O1 K1 O1 2_646 1_656 121.78(5)
O1 K1 O1 3_666 1_656 81.41(6)
O3 K1 O1 1_556 4_666 101.76(8)
O1 K1 O1 2_646 4_666 81.41(6)
O1 K1 O1 3_666 4_666 121.78(5)
O1 K1 O1 1_656 4_666 49.30(9)
O3 K1 Cl1 1_556 . 69.54(7)
O1 K1 Cl1 2_646 . 82.28(5)
O1 K1 Cl1 3_666 . 82.28(5)
O1 K1 Cl1 1_656 . 154.30(5)
O1 K1 Cl1 4_666 . 154.30(5)
O3 K1 S1 1_556 1_656 102.25(7)
O1 K1 S1 2_646 1_656 102.38(5)
O1 K1 S1 3_666 1_656 102.38(5)
O1 K1 S1 1_656 1_656 24.66(4)
O1 K1 S1 4_666 1_656 24.66(4)
Cl1 K1 S1 . 1_656 171.79(4)
O3 K1 Cl1 1_556 1_655 163.75(8)
O1 K1 Cl1 2_646 1_655 67.86(5)
O1 K1 Cl1 3_666 1_655 67.86(5)
O1 K1 Cl1 1_656 1_655 63.67(5)
O1 K1 Cl1 4_666 1_655 63.67(5)
Cl1 K1 Cl1 . 1_655 126.71(4)
S1 K1 Cl1 1_656 1_655 61.51(3)
O3 K1 Cl1 1_556 3_667 67.43(2)
O1 K1 Cl1 2_646 3_667 168.32(5)
O1 K1 Cl1 3_666 3_667 60.71(5)
O1 K1 Cl1 1_656 3_667 62.77(5)
O1 K1 Cl1 4_666 3_667 107.35(5)
Cl1 K1 Cl1 . 3_667 91.89(2)
S1 K1 Cl1 1_656 3_667 84.67(2)
Cl1 K1 Cl1 1_655 3_667 108.57(2)
O3 K1 Cl1 1_556 3_657 67.43(2)
O1 K1 Cl1 2_646 3_657 60.71(5)
O1 K1 Cl1 3_666 3_657 168.32(5)
O1 K1 Cl1 1_656 3_657 107.35(5)
O1 K1 Cl1 4_666 3_657 62.77(5)
Cl1 K1 Cl1 . 3_657 91.89(2)
S1 K1 Cl1 1_656 3_657 84.67(2)
Cl1 K1 Cl1 1_655 3_657 108.57(2)
Cl1 K1 Cl1 3_667 3_657 129.93(4)
O3 K1 K1 1_556 3_767 116.83(4)
O1 K1 K1 2_646 3_767 123.87(6)
O1 K1 K1 3_666 3_767 41.89(5)
O1 K1 K1 1_656 3_767 39.52(4)
O1 K1 K1 4_666 3_767 84.18(5)
Cl1 K1 K1 . 3_767 121.47(2)
S1 K1 K1 1_656 3_767 61.60(2)
Cl1 K1 K1 1_655 3_767 57.17(2)
Cl1 K1 K1 3_667 3_767 51.400(19)
Cl1 K1 K1 3_657 3_767 146.26(4)
O3 K1 K1 1_556 3_757 116.83(4)
O1 K1 K1 2_646 3_757 41.89(5)
O1 K1 K1 3_666 3_757 123.87(6)
O1 K1 K1 1_656 3_757 84.18(5)
O1 K1 K1 4_666 3_757 39.52(4)
Cl1 K1 K1 . 3_757 121.47(2)
S1 K1 K1 1_656 3_757 61.60(2)
Cl1 K1 K1 1_655 3_757 57.17(2)
Cl1 K1 K1 3_667 3_757 146.26(4)
Cl1 K1 K1 3_657 3_757 51.400(19)
K1 K1 K1 3_767 3_757 106.88(4)
C4 Cl1 C4 4_565 . 9.3(3)
C4 Cl1 K1 4_565 . 108.62(11)
C4 Cl1 K1 . . 108.62(11)
C4 Cl1 K1 4_565 1_455 124.49(12)
C4 Cl1 K1 . 1_455 124.49(11)
K1 Cl1 K1 . 1_455 126.71(4)
C4 Cl1 K1 4_565 3_667 118.81(18)
C4 Cl1 K1 . 3_667 109.62(17)
K1 Cl1 K1 . 3_667 88.11(2)
K1 Cl1 K1 1_455 3_667 71.43(2)
C4 Cl1 K1 4_565 3_657 109.62(17)
C4 Cl1 K1 . 3_657 118.81(18)
K1 Cl1 K1 . 3_657 88.11(2)
K1 Cl1 K1 1_455 3_657 71.43(2)
K1 Cl1 K1 3_667 3_657 129.93(4)
O3 S1 O1 . 4_565 113.52(11)
O3 S1 O1 . . 113.52(11)
O1 S1 O1 4_565 . 110.91(18)
O3 S1 C1 . . 106.12(15)
O1 S1 C1 4_565 . 106.03(10)
O1 S1 C1 . . 106.03(10)
O3 S1 K1 . 1_454 137.00(13)
O1 S1 K1 4_565 1_454 55.48(9)
O1 S1 K1 . 1_454 55.48(9)
C1 S1 K1 . 1_454 116.88(10)
S1 O1 K1 . 3_666 143.24(13)
S1 O1 K1 . 1_454 99.86(11)
K1 O1 K1 3_666 1_454 98.59(6)
S1 O3 K1 . 1_554 145.25(18)
C2 C1 C2 . 4_565 29.4(2)
C2 C1 C6 . 4_565 110.21(9)
C2 C1 C6 4_565 4_565 120.00(7)
C2 C1 C6 . . 120.0
C2 C1 C6 4_565 . 110.21(10)
C6 C1 C6 4_565 . 35.4(2)
C2 C1 S1 . . 120.59(16)
C2 C1 S1 4_565 . 120.59(16)
C6 C1 S1 4_565 . 119.33(16)
C6 C1 S1 . . 119.33(15)
C2 C2 C1 4_565 . 75.3
C2 C2 C3 4_565 . 87.1
C1 C2 C3 . . 120.0
C2 C2 C3 4_565 4_565 65.4(3)
C1 C2 C3 . 4_565 111.15(16)
C3 C2 C3 . 4_565 21.8(3)
C2 C2 H2 4_565 . 107.7
C1 C2 H2 . . 120.0
C3 C2 H2 . . 120.0
C3 C2 H2 4_565 . 124.6
C3 C3 C4 4_565 4_565 83.8(5)
C3 C3 C4 4_565 . 72.3
C4 C3 C4 4_565 . 11.5(5)
C3 C3 C2 4_565 . 92.9
C4 C3 C2 4_565 . 120.8
C4 C3 C2 . . 120.0
C3 C3 C2 4_565 4_565 65.4(2)
C4 C3 C2 4_565 4_565 114.5(3)
C4 C3 C2 . 4_565 108.33(10)
C2 C3 C2 . 4_565 27.5(2)
C3 C3 H3 4_565 . 104.7
C4 C3 H3 4_565 . 117.9
C4 C3 H3 . . 120.0
C2 C3 H3 . . 120.0
C2 C3 H3 4_565 . 124.9
C4 C4 C3 4_565 4_565 96.2(4)
C4 C4 C5 4_565 . 104.7
C3 C4 C5 4_565 . 114.44(14)
C4 C4 C3 4_565 . 72.3
C3 C4 C3 4_565 . 23.9(4)
C5 C4 C3 . . 120.0
C4 C4 C5 4_565 4_565 64.8(3)
C3 C4 C5 4_565 4_565 117.31(19)
C5 C4 C5 . 4_565 39.9(3)
C3 C4 C5 . 4_565 105.45(15)
C4 C4 Cl1 4_565 . 85.4(3)
C3 C4 Cl1 4_565 . 121.20(18)
C5 C4 Cl1 . . 121.86(18)
C3 C4 Cl1 . . 117.62(19)
C5 C4 Cl1 4_565 . 116.1(3)
C5 C5 C4 4_565 . 75.3
C5 C5 C6 4_565 . 87.1
C4 C5 C6 . . 120.0
C5 C5 C4 4_565 4_565 64.8(4)
C4 C5 C4 . 4_565 10.5(4)
C6 C5 C4 . 4_565 117.29(11)
C5 C5 C6 4_565 4_565 56.61(17)
C4 C5 C6 . 4_565 106.79(9)
C6 C5 C6 . 4_565 30.52(17)
C4 C5 C6 4_565 4_565 99.6(3)
C5 C5 H5 4_565 . 107.7
C4 C5 H5 . . 120.0
C6 C5 H5 . . 120.0
C4 C5 H5 4_565 . 121.7
C6 C5 H5 4_565 . 124.9
C6 C6 C5 4_565 . 92.9
C6 C6 C1 4_565 . 72.3
C5 C6 C1 . . 120.0
C6 C6 C5 4_565 4_565 56.6(3)
C5 C6 C5 . 4_565 36.3(3)
C1 C6 C5 . 4_565 103.76(14)
C6 C6 H6 4_565 . 104.7
C5 C6 H6 . . 120.0
C1 C6 H6 . . 120.0
C5 C6 H6 4_565 . 124.6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
K1 O3 1_556 2.636(3)
K1 O1 2_646 2.730(2)
K1 O1 3_666 2.730(2)
K1 O1 1_656 2.864(2)
K1 O1 4_666 2.864(2)
K1 Cl1 . 3.4051(14)
K1 S1 1_656 3.4243(13)
K1 Cl1 1_655 3.4967(14)
K1 Cl1 3_667 3.7598(7)
K1 Cl1 3_657 3.7598(7)
K1 K1 3_767 4.2411(11)
K1 K1 3_757 4.2411(11)
Cl1 C4 4_565 1.728(2)
Cl1 C4 . 1.728(2)
Cl1 K1 1_455 3.4967(14)
Cl1 K1 3_667 3.7598(7)
Cl1 K1 3_657 3.7598(7)
S1 O3 . 1.442(3)
S1 O1 4_565 1.450(2)
S1 O1 . 1.450(2)
S1 C1 . 1.769(2)
S1 K1 1_454 3.4243(13)
O1 K1 3_666 2.730(2)
O1 K1 1_454 2.864(2)
O3 K1 1_554 2.636(3)
C1 C2 . 1.3900
C1 C2 4_565 1.3900(15)
C1 C6 4_565 1.3900(18)
C1 C6 . 1.3900
C2 C3 . 1.3900
C2 C3 4_565 1.527(4)
C2 H2 . 0.9300
C3 C4 4_565 1.3320(12)
C3 C4 . 1.3900
C3 C2 4_565 1.527(3)
C3 H3 . 0.9300
C4 C3 4_565 1.3320(11)
C4 C5 . 1.3900
C4 C5 4_565 1.485(4)
C5 C6 . 1.3900
C5 C4 4_565 1.485(4)
C5 C6 4_565 1.663(3)
C5 H5 . 0.9300
C6 C5 4_565 1.663(5)
C6 H6 . 0.9300
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_4
_geom_torsion
O3 K1 Cl1 C4 1_556 4_565 -175.12(19)
O1 K1 Cl1 C4 2_646 4_565 -49.98(19)
O1 K1 Cl1 C4 3_666 4_565 59.75(19)
O1 K1 Cl1 C4 1_656 4_565 110.8(2)
O1 K1 Cl1 C4 4_666 4_565 -101.0(2)
S1 K1 Cl1 C4 1_656 4_565 -175.12(19)
Cl1 K1 Cl1 C4 1_655 4_565 4.88(19)
Cl1 K1 Cl1 C4 3_667 4_565 119.85(19)
Cl1 K1 Cl1 C4 3_657 4_565 -110.09(19)
K1 K1 Cl1 C4 3_767 4_565 75.22(19)
K1 K1 Cl1 C4 3_757 4_565 -65.46(19)
O3 K1 Cl1 C4 1_556 . 175.12(18)
O1 K1 Cl1 C4 2_646 . -59.75(19)
O1 K1 Cl1 C4 3_666 . 49.98(19)
O1 K1 Cl1 C4 1_656 . 101.0(2)
O1 K1 Cl1 C4 4_666 . -110.8(2)
S1 K1 Cl1 C4 1_656 . 175.12(18)
Cl1 K1 Cl1 C4 1_655 . -4.88(18)
Cl1 K1 Cl1 C4 3_667 . 110.09(18)
Cl1 K1 Cl1 C4 3_657 . -119.85(18)
K1 K1 Cl1 C4 3_767 . 65.46(19)
K1 K1 Cl1 C4 3_757 . -75.22(19)
O3 K1 Cl1 K1 1_556 1_455 0.0
O1 K1 Cl1 K1 2_646 1_455 125.13(5)
O1 K1 Cl1 K1 3_666 1_455 -125.13(5)
O1 K1 Cl1 K1 1_656 1_455 -74.13(12)
O1 K1 Cl1 K1 4_666 1_455 74.13(12)
S1 K1 Cl1 K1 1_656 1_455 0.0000(10)
Cl1 K1 Cl1 K1 1_655 1_455 180.0
Cl1 K1 Cl1 K1 3_667 1_455 -65.031(18)
Cl1 K1 Cl1 K1 3_657 1_455 65.031(18)
K1 K1 Cl1 K1 3_767 1_455 -109.66(3)
K1 K1 Cl1 K1 3_757 1_455 109.66(3)
O3 K1 Cl1 K1 1_556 3_667 65.031(18)
O1 K1 Cl1 K1 2_646 3_667 -169.83(5)
O1 K1 Cl1 K1 3_666 3_667 -60.10(5)
O1 K1 Cl1 K1 1_656 3_667 -9.10(11)
O1 K1 Cl1 K1 4_666 3_667 139.16(12)
S1 K1 Cl1 K1 1_656 3_667 65.031(19)
Cl1 K1 Cl1 K1 1_655 3_667 -114.969(18)
Cl1 K1 Cl1 K1 3_667 3_667 0.0
Cl1 K1 Cl1 K1 3_657 3_667 130.06(4)
K1 K1 Cl1 K1 3_767 3_667 -44.63(3)
K1 K1 Cl1 K1 3_757 3_667 174.69(4)
O3 K1 Cl1 K1 1_556 3_657 -65.031(18)
O1 K1 Cl1 K1 2_646 3_657 60.10(5)
O1 K1 Cl1 K1 3_666 3_657 169.83(5)
O1 K1 Cl1 K1 1_656 3_657 -139.16(12)
O1 K1 Cl1 K1 4_666 3_657 9.10(11)
S1 K1 Cl1 K1 1_656 3_657 -65.031(19)
Cl1 K1 Cl1 K1 1_655 3_657 114.969(18)
Cl1 K1 Cl1 K1 3_667 3_657 -130.06(4)
Cl1 K1 Cl1 K1 3_657 3_657 0.0
K1 K1 Cl1 K1 3_767 3_657 -174.69(4)
K1 K1 Cl1 K1 3_757 3_657 44.63(3)
O3 S1 O1 K1 . 3_666 12.9(3)
O1 S1 O1 K1 4_565 3_666 -116.33(19)
C1 S1 O1 K1 . 3_666 129.01(19)
K1 S1 O1 K1 1_454 3_666 -119.1(2)
O3 S1 O1 K1 . 1_454 131.96(13)
O1 S1 O1 K1 4_565 1_454 2.75(18)
C1 S1 O1 K1 . 1_454 -111.92(10)
O1 S1 O3 K1 4_565 1_554 63.94(11)
O1 S1 O3 K1 . 1_554 -63.94(11)
C1 S1 O3 K1 . 1_554 180.0
K1 S1 O3 K1 1_454 1_554 0.0
O3 S1 C1 C2 . . -17.16(15)
O1 S1 C1 C2 4_565 . 103.86(19)
O1 S1 C1 C2 . . -138.18(18)
K1 S1 C1 C2 1_454 . 162.84(15)
O3 S1 C1 C2 . 4_565 17.16(13)
O1 S1 C1 C2 4_565 4_565 138.18(16)
O1 S1 C1 C2 . 4_565 -103.86(17)
K1 S1 C1 C2 1_454 4_565 -162.84(13)
O3 S1 C1 C6 . 4_565 -159.59(12)
O1 S1 C1 C6 4_565 4_565 -38.57(16)
O1 S1 C1 C6 . 4_565 79.39(15)
K1 S1 C1 C6 1_454 4_565 20.41(12)
O3 S1 C1 C6 . . 159.59(15)
O1 S1 C1 C6 4_565 . -79.39(17)
O1 S1 C1 C6 . . 38.57(18)
K1 S1 C1 C6 1_454 . -20.41(15)
C6 C1 C2 C2 4_565 4_565 -115.6(2)
C6 C1 C2 C2 . 4_565 -77.8
S1 C1 C2 C2 . 4_565 98.93(14)
C2 C1 C2 C3 4_565 . 77.8
C6 C1 C2 C3 4_565 . -37.8(2)
C6 C1 C2 C3 . . 0.0
S1 C1 C2 C3 . . 176.72(14)
C2 C1 C2 C3 4_565 4_565 55.7(3)
C6 C1 C2 C3 4_565 4_565 -59.9(4)
C6 C1 C2 C3 . 4_565 -22.1(3)
S1 C1 C2 C3 . 4_565 154.6(2)
C2 C2 C3 C3 4_565 4_565 0.0
C1 C2 C3 C3 . 4_565 -71.2
C2 C2 C3 C4 4_565 4_565 84.5(5)
C1 C2 C3 C4 . 4_565 13.3(5)
C3 C2 C3 C4 4_565 4_565 84.5(5)
C2 C2 C3 C4 4_565 . 71.2
C1 C2 C3 C4 . . 0.0
C3 C2 C3 C4 4_565 . 71.2
C1 C2 C3 C2 . 4_565 -71.2
C3 C2 C3 C2 4_565 4_565 0.0
C3 C3 C4 C4 4_565 4_565 180.0
C2 C3 C4 C4 . 4_565 97.1
C2 C3 C4 C4 4_565 4_565 124.51(19)
C4 C3 C4 C3 4_565 4_565 180.0
C2 C3 C4 C3 . 4_565 -82.9
C2 C3 C4 C3 4_565 4_565 -55.49(19)
C3 C3 C4 C5 4_565 . 82.9
C4 C3 C4 C5 4_565 . -97.1
C2 C3 C4 C5 . . 0.0
C2 C3 C4 C5 4_565 . 27.41(19)
C3 C3 C4 C5 4_565 4_565 123.5(3)
C4 C3 C4 C5 4_565 4_565 -56.5(3)
C2 C3 C4 C5 . 4_565 40.6(3)
C2 C3 C4 C5 4_565 4_565 68.0(4)
C3 C3 C4 Cl1 4_565 . -105.2(3)
C4 C3 C4 Cl1 4_565 . 74.8(3)
C2 C3 C4 Cl1 . . 171.9(3)
C2 C3 C4 Cl1 4_565 . -160.7(4)
K1 Cl1 C4 C4 . 4_565 91.56(15)
K1 Cl1 C4 C4 1_455 4_565 -93.19(18)
K1 Cl1 C4 C4 3_667 4_565 -173.67(15)
K1 Cl1 C4 C4 3_657 4_565 -6.81(15)
C4 Cl1 C4 C3 4_565 4_565 -94.5(6)
K1 Cl1 C4 C3 . 4_565 -2.9(6)
K1 Cl1 C4 C3 1_455 4_565 172.3(5)
K1 Cl1 C4 C3 3_667 4_565 91.9(6)
K1 Cl1 C4 C3 3_657 4_565 -101.3(6)
C4 Cl1 C4 C5 4_565 . 104.46(18)
K1 Cl1 C4 C5 . . -163.98(18)
K1 Cl1 C4 C5 1_455 . 11.3(3)
K1 Cl1 C4 C5 3_667 . -69.2(2)
K1 Cl1 C4 C5 3_657 . 97.7(2)
C4 Cl1 C4 C3 4_565 . -67.25(16)
K1 Cl1 C4 C3 . . 24.3(2)
K1 Cl1 C4 C3 1_455 . -160.44(14)
K1 Cl1 C4 C3 3_667 . 119.08(18)
K1 Cl1 C4 C3 3_657 . -74.1(2)
C4 Cl1 C4 C5 4_565 4_565 59.0(4)
K1 Cl1 C4 C5 . 4_565 150.6(3)
K1 Cl1 C4 C5 1_455 4_565 -34.2(5)
K1 Cl1 C4 C5 3_667 4_565 -114.7(4)
K1 Cl1 C4 C5 3_657 4_565 52.2(4)
C4 C4 C5 C5 4_565 4_565 0.0
C3 C4 C5 C5 4_565 4_565 104.0(4)
C3 C4 C5 C5 . 4_565 77.8
Cl1 C4 C5 C5 . 4_565 -93.7(3)
C4 C4 C5 C6 4_565 . -77.8
C3 C4 C5 C6 4_565 . 26.2(4)
C3 C4 C5 C6 . . 0.0
C5 C4 C5 C6 4_565 . -77.8
Cl1 C4 C5 C6 . . -171.5(3)
C3 C4 C5 C4 4_565 4_565 104.0(4)
C3 C4 C5 C4 . 4_565 77.8
C5 C4 C5 C4 4_565 4_565 0.0
Cl1 C4 C5 C4 . 4_565 -93.7(3)
C4 C4 C5 C6 4_565 4_565 -47.66(15)
C3 C4 C5 C6 4_565 4_565 56.4(5)
C3 C4 C5 C6 . 4_565 30.14(15)
C5 C4 C5 C6 4_565 4_565 -47.66(15)
Cl1 C4 C5 C6 . 4_565 -141.4(4)
C5 C5 C6 C6 4_565 4_565 0.0
C4 C5 C6 C6 . 4_565 71.2
C4 C5 C6 C6 4_565 4_565 59.7(4)
C5 C5 C6 C1 4_565 . -71.2
C4 C5 C6 C1 . . 0.0
C4 C5 C6 C1 4_565 . -11.5(4)
C6 C5 C6 C1 4_565 . -71.2
C4 C5 C6 C5 . 4_565 71.2
C4 C5 C6 C5 4_565 4_565 59.7(4)
C6 C5 C6 C5 4_565 4_565 0.0
C2 C1 C6 C6 . 4_565 -82.9
C2 C1 C6 C6 4_565 4_565 -113.7(2)
S1 C1 C6 C6 . 4_565 100.33(14)
C2 C1 C6 C5 . . 0.0
C2 C1 C6 C5 4_565 . -30.8(2)
C6 C1 C6 C5 4_565 . 82.9
S1 C1 C6 C5 . . -176.76(14)
C2 C1 C6 C5 . 4_565 -35.2(2)
C2 C1 C6 C5 4_565 4_565 -66.0(3)
C6 C1 C6 C5 4_565 4_565 47.7(2)
S1 C1 C6 C5 . 4_565 148.04(16)
