#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/15/2101541.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_2101541
loop_
_publ_author_name
'Nagel, N.'
'Eller, P.'
'Bock, H.'
_publ_section_title
;
 Benzene-1,2-disulfonate dianion: another compound with meshed cogwheel
 substituents?
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              562
_journal_page_last               568
_journal_paper_doi               10.1107/S0108768195014170
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C10 H17 K N O6.5 S2'
_chemical_formula_weight         358.47
_chemical_name_systematic
;
 ?
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.64(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.891(2)
_cell_length_b                   6.657(2)
_cell_length_c                   21.212(3)
_cell_measurement_reflns_used    84
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      19.0
_cell_measurement_theta_min      9.5
_cell_volume                     1506.3(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       ω
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3996
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       needle
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.517
_refine_ls_extinction_coef       0.0177(13)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.047
_refine_ls_goodness_of_fit_obs   1.109
_refine_ls_hydrogen_treatment
;All parameters refined for H atom bonded to solvent O atom; other H atoms
placed in calculated positions and only U's refined
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_restrained_S_obs      1.109
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_obs          0.0329
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0634P)²+0.4005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1057
_refine_ls_wR_factor_obs         0.0931
_reflns_number_observed          2975
_reflns_number_total             3735
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            se0184.cif
_cod_data_source_block           se0184b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0634P)^2^+0.4005P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0634P)^2^+0.4005P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     '-P 2y1'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'C10 H17 K N O6.50 S2'
_cod_database_code               2101541
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_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
K1 -0.06928(4) 0.7500 0.99861(2) 0.02235(13) Uani d S 1 K
K2 0.43469(4) 0.2500 0.50162(2) 0.02437(14) Uani d S 1 K
S1 0.24804(5) 0.7500 1.08459(2) 0.01979(14) Uani d S 1 S
S2 0.17082(5) 0.7500 0.91448(2) 0.01778(14) Uani d S 1 S
S3 0.24285(5) 0.7500 0.42676(2) 0.01911(14) Uani d S 1 S
S4 0.33652(5) 0.7500 0.59591(2) 0.02124(14) Uani d S 1 S
O10 0.3235(2) 0.7500 1.14900(8) 0.0355(4) Uani d S 1 O
O11 0.17327(14) 0.5702(2) 1.07077(7) 0.0515(4) Uani d . 1 O
O12 0.10971(11) 0.5688(2) 0.93028(6) 0.0348(3) Uani d . 1 O
O13 0.1878(2) 0.7500 0.84841(7) 0.0288(4) Uani d S 1 O
O20 0.1610(2) 0.7500 0.36397(8) 0.0334(4) Uani d S 1 O
O21 0.31810(13) 0.5699(2) 0.43883(6) 0.0448(4) Uani d . 1 O
O22 0.39608(13) 0.5704(2) 0.57848(7) 0.0496(4) Uani d . 1 O
O23 0.3265(2) 0.7500 0.66286(8) 0.0416(5) Uani d S 1 O
O30 0.3749(4) 0.2500 0.6785(2) 0.0788(10) Uani d S 1 O
H01 0.382(3) 0.348(5) 0.6533(15) 0.116(13) Uiso d . 1 H
C10 0.3568(2) 0.7500 1.03116(10) 0.0177(4) Uani d S 1 C
C11 0.3262(2) 0.7500 0.96301(10) 0.0185(4) Uani d S 1 C
C12 0.4226(2) 0.7500 0.92885(11) 0.0245(5) Uani d S 1 C
H12 0.4026(2) 0.7500 0.88314(11) 0.040(8) Uiso calc SR 1 H
C13 0.5477(2) 0.7500 0.96029(12) 0.0295(5) Uani d S 1 C
H13 0.6122(2) 0.7500 0.93609(12) 0.029(7) Uiso calc SR 1 H
C14 0.5778(2) 0.7500 1.02625(13) 0.0283(5) Uani d S 1 C
H14 0.6632(2) 0.7500 1.04789(13) 0.035(8) Uiso calc SR 1 H
C15 0.4830(2) 0.7500 1.06130(12) 0.0253(5) Uani d S 1 C
H15 0.5047(2) 0.7500 1.10698(12) 0.020(6) Uiso calc SR 1 H
C20 0.1404(2) 0.7500 0.48357(10) 0.0180(4) Uani d S 1 C
C21 0.1779(2) 0.7500 0.55142(10) 0.0179(4) Uani d S 1 C
C22 0.0864(2) 0.7500 0.58845(11) 0.0234(4) Uani d S 1 C
H22 0.1116(2) 0.7500 0.63401(11) 0.034(7) Uiso calc SR 1 H
C23 -0.0408(2) 0.7500 0.56120(13) 0.0280(5) Uani d S 1 C
H23 -0.1015(2) 0.7500 0.58770(13) 0.030(7) Uiso calc SR 1 H
C24 -0.0778(2) 0.7500 0.49468(12) 0.0277(5) Uani d S 1 C
H24 -0.1643(2) 0.7500 0.47508(12) 0.023(6) Uiso calc SR 1 H
C25 0.0122(2) 0.7500 0.45711(11) 0.0232(4) Uani d S 1 C
H25 -0.0142(2) 0.7500 0.41160(11) 0.034(8) Uiso calc SR 1 H
N1 0.6816(2) 0.7500 0.75381(9) 0.0278(4) Uani d S 1 N
N2 -0.1176(2) 0.7500 0.23425(9) 0.0269(4) Uani d S 1 N
C30 0.8043(3) 0.7500 0.80098(13) 0.0420(6) Uani d S 1 C
H30A 0.8732(3) 0.7500 0.77760(13) 0.053(5) Uiso d SR 1 H
H30B 0.8105(3) 0.8712 0.82765(13) 0.053(5) Uiso d R 1 H
C31 0.5775(3) 0.7500 0.78968(15) 0.0472(7) Uani d S 1 C
H31A 0.4971(3) 0.7500 0.75906(15) 0.077(7) Uiso d SR 1 H
H31B 0.5830(3) 0.8708 0.81651(15) 0.077(7) Uiso d R 1 H
C32 0.6725(2) 0.5665(3) 0.71289(11) 0.0546(6) Uani d . 1 C
H32A 0.5929(7) 0.5676(12) 0.6816(5) 0.072(5) Uiso calc R 1 H
H32B 0.6765(14) 0.4468(4) 0.74013(13) 0.072(5) Uiso calc R 1 H
H32C 0.7422(8) 0.5643(12) 0.6900(6) 0.072(5) Uiso calc R 1 H
C40 -0.2435(2) 0.7500 0.18961(12) 0.0350(6) Uani d S 1 C
H40A -0.3096(2) 0.7500 0.21489(12) 0.049(5) Uiso d SR 1 H
H40B -0.2516(2) 0.6298 0.16241(12) 0.049(5) Uiso d R 1 H
C41 -0.0159(3) 0.7500 0.19698(13) 0.0383(6) Uani d S 1 C
H41A 0.0657(3) 0.7500 0.22672(13) 0.043(5) Uiso d SR 1 H
H41B -0.0229(3) 0.6296 0.16989(13) 0.043(5) Uiso d R 1 H
C42 -0.1072(2) 0.5663(2) 0.27604(8) 0.0343(4) Uani d . 1 C
H42A -0.0252(5) 0.5648(9) 0.3054(4) 0.043(3) Uiso calc R 1 H
H42B -0.1161(11) 0.4458(2) 0.24893(9) 0.043(3) Uiso calc R 1 H
H42C -0.1736(7) 0.5683(9) 0.3011(4) 0.043(3) Uiso calc R 1 H
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'
K K 0.2009 0.2494 '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
O12 K1 O12 2_557 3_567 104.12(6) ?
O12 K1 O11 2_557 3_567 145.94(5) ?
O12 K1 O11 3_567 3_567 65.52(5) ?
O12 K1 O11 2_557 2_557 65.52(5) ?
O12 K1 O11 3_567 2_557 145.94(5) ?
O11 K1 O11 3_567 2_557 103.98(8) ?
O12 K1 O12 2_557 4_575 98.85(4) ?
O12 K1 O12 3_567 4_575 143.77(4) ?
O11 K1 O12 3_567 4_575 107.70(4) ?
O11 K1 O12 2_557 4_575 69.63(4) ?
O12 K1 O12 2_557 . 143.77(4) ?
O12 K1 O12 3_567 . 98.85(4) ?
O11 K1 O12 3_567 . 69.63(4) ?
O11 K1 O12 2_557 . 107.70(4) ?
O12 K1 O12 4_575 . 48.89(5) ?
O12 K1 O11 2_557 4_575 68.21(4) ?
O12 K1 O11 3_567 4_575 104.70(4) ?
O11 K1 O11 3_567 4_575 144.61(5) ?
O11 K1 O11 2_557 4_575 101.00(4) ?
O12 K1 O11 4_575 4_575 58.92(4) ?
O12 K1 O11 . 4_575 79.15(4) ?
O12 K1 O11 2_557 . 104.70(4) ?
O12 K1 O11 3_567 . 68.21(4) ?
O11 K1 O11 3_567 . 101.00(4) ?
O11 K1 O11 2_557 . 144.61(5) ?
O12 K1 O11 4_575 . 79.15(4) ?
O12 K1 O11 . . 58.92(4) ?
O11 K1 O11 4_575 . 46.69(6) ?
O12 K1 K1 2_557 3_577 52.10(3) ?
O12 K1 K1 3_567 3_577 145.49(4) ?
O11 K1 K1 3_567 3_577 148.60(4) ?
O11 K1 K1 2_557 3_577 54.31(4) ?
O12 K1 K1 4_575 3_577 46.75(3) ?
O12 K1 K1 . 3_577 93.99(3) ?
O11 K1 K1 4_575 3_577 46.69(3) ?
O11 K1 K1 . 3_577 92.10(4) ?
O12 K1 K1 2_557 3_567 145.49(4) ?
O12 K1 K1 3_567 3_567 52.10(3) ?
O11 K1 K1 3_567 3_567 54.31(4) ?
O11 K1 K1 2_557 3_567 148.60(4) ?
O12 K1 K1 4_575 3_567 93.99(3) ?
O12 K1 K1 . 3_567 46.75(3) ?
O11 K1 K1 4_575 3_567 92.10(4) ?
O11 K1 K1 . 3_567 46.69(3) ?
K1 K1 K1 3_577 3_567 131.53(3) ?
O21 K2 O21 4_565 . 104.66(8) ?
O21 K2 O22 4_565 . 142.09(5) ?
O21 K2 O22 . . 64.47(5) ?
O21 K2 O22 4_565 4_565 64.47(5) ?
O21 K2 O22 . 4_565 142.09(5) ?
O22 K2 O22 . 4_565 100.81(8) ?
O21 K2 O21 4_565 3_666 145.35(5) ?
O21 K2 O21 . 3_666 100.77(4) ?
O22 K2 O21 . 3_666 70.88(4) ?
O22 K2 O21 4_565 3_666 106.95(4) ?
O21 K2 O21 4_565 2_646 100.77(4) ?
O21 K2 O21 . 2_646 145.35(5) ?
O22 K2 O21 . 2_646 106.95(4) ?
O22 K2 O21 4_565 2_646 70.88(4) ?
O21 K2 O21 3_666 2_646 47.36(5) ?
O21 K2 O22 4_565 3_666 108.54(4) ?
O21 K2 O22 . 3_666 71.71(4) ?
O22 K2 O22 . 3_666 102.15(4) ?
O22 K2 O22 4_565 3_666 145.64(5) ?
O21 K2 O22 3_666 3_666 58.27(4) ?
O21 K2 O22 2_646 3_666 78.15(4) ?
O21 K2 O22 4_565 2_646 71.71(4) ?
O21 K2 O22 . 2_646 108.54(4) ?
O22 K2 O22 . 2_646 145.64(5) ?
O22 K2 O22 4_565 2_646 102.15(4) ?
O21 K2 O22 3_666 2_646 78.15(4) ?
O21 K2 O22 2_646 2_646 58.27(4) ?
O22 K2 O22 3_666 2_646 47.05(6) ?
O21 K2 K2 4_565 3_666 149.88(4) ?
O21 K2 K2 . 3_666 53.97(4) ?
O22 K2 K2 . 3_666 53.89(4) ?
O22 K2 K2 4_565 3_666 145.63(4) ?
O21 K2 K2 3_666 3_666 46.80(3) ?
O21 K2 K2 2_646 3_666 93.03(3) ?
O22 K2 K2 3_666 3_666 48.26(3) ?
O22 K2 K2 2_646 3_666 93.84(4) ?
O21 K2 K2 4_565 3_656 53.97(4) ?
O21 K2 K2 . 3_656 149.88(4) ?
O22 K2 K2 . 3_656 145.63(4) ?
O22 K2 K2 4_565 3_656 53.89(4) ?
O21 K2 K2 3_666 3_656 93.03(3) ?
O21 K2 K2 2_646 3_656 46.80(3) ?
O22 K2 K2 3_666 3_656 93.84(3) ?
O22 K2 K2 2_646 3_656 48.26(3) ?
K2 K2 K2 3_666 3_656 133.27(3) ?
O11 S1 O11 . 4_575 112.0(2) ?
O11 S1 O10 . . 112.43(8) ?
O11 S1 O10 4_575 . 112.43(8) ?
O11 S1 C10 . . 106.78(7) ?
O11 S1 C10 4_575 . 106.78(7) ?
O10 S1 C10 . . 105.95(10) ?
O12 S2 O12 . 4_575 112.69(12) ?
O12 S2 O13 . . 112.18(6) ?
O12 S2 O13 4_575 . 112.18(6) ?
O12 S2 C11 . . 106.93(6) ?
O12 S2 C11 4_575 . 106.93(6) ?
O13 S2 C11 . . 105.36(10) ?
O20 S3 O21 . 4_575 112.67(7) ?
O20 S3 O21 . . 112.67(7) ?
O21 S3 O21 4_575 . 112.05(14) ?
O20 S3 C20 . . 105.48(10) ?
O21 S3 C20 4_575 . 106.69(6) ?
O21 S3 C20 . . 106.69(6) ?
O22 S4 O22 . 4_575 111.85(14) ?
O22 S4 O23 . . 112.23(8) ?
O22 S4 O23 4_575 . 112.23(8) ?
O22 S4 C21 . . 107.47(7) ?
O22 S4 C21 4_575 . 107.47(7) ?
O23 S4 C21 . . 105.13(11) ?
S1 O11 K1 . 3_567 156.99(8) ?
S1 O11 K1 . . 100.03(9) ?
K1 O11 K1 3_567 . 79.00(4) ?
S2 O12 K1 . 3_567 157.03(7) ?
S2 O12 K1 . . 98.91(7) ?
K1 O12 K1 3_567 . 81.15(4) ?
S3 O21 K2 . . 159.75(8) ?
S3 O21 K2 . 3_666 99.94(8) ?
K2 O21 K2 . 3_666 79.23(4) ?
S4 O22 K2 . . 156.73(8) ?
S4 O22 K2 . 3_666 100.03(9) ?
K2 O22 K2 . 3_666 77.85(4) ?
C15 C10 C11 . . 118.4(2) ?
C15 C10 S1 . . 115.2(2) ?
C11 C10 S1 . . 126.4(2) yes
C12 C11 C10 . . 119.0(2) ?
C12 C11 S2 . . 115.1(2) ?
C10 C11 S2 . . 125.9(2) yes
C11 C12 C13 . . 121.3(2) ?
C14 C13 C12 . . 119.9(2) ?
C13 C14 C15 . . 119.7(2) ?
C14 C15 C10 . . 121.7(2) ?
C25 C20 C21 . . 117.9(2) ?
C25 C20 S3 . . 115.8(2) ?
C21 C20 S3 . . 126.2(2) ?
C22 C21 C20 . . 118.9(2) ?
C22 C21 S4 . . 115.3(2) ?
C20 C21 S4 . . 125.8(2) ?
C21 C22 C23 . . 122.3(2) ?
C24 C23 C22 . . 118.9(2) ?
C25 C24 C23 . . 119.5(2) ?
C24 C25 C20 . . 122.4(2) ?
C31 N1 C32 . . 109.28(15) ?
C31 N1 C32 . 4_575 109.28(15) ?
C32 N1 C32 . 4_575 110.1(2) ?
C31 N1 C30 . . 109.1(2) ?
C32 N1 C30 . . 109.52(14) ?
C32 N1 C30 4_575 . 109.52(14) ?
C41 N2 C42 . 4_575 109.82(13) ?
C41 N2 C42 . . 109.82(13) ?
C42 N2 C42 4_575 . 109.1(2) ?
C41 N2 C40 . . 110.4(2) ?
C42 N2 C40 4_575 . 108.82(13) ?
C42 N2 C40 . . 108.82(13) ?
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
C10 C11 . 1.417(3) yes
C20 C21 . 1.414(3) yes
S1 C10 . 1.797(2) yes
S2 C11 . 1.794(2) yes
S3 C20 . 1.800(2) yes
S4 C21 . 1.794(2) yes
O11 K1 . 3.020(2) yes
O11 K1 3_567 2.7056(15) yes
O12 K1 . 2.915(2) yes
O12 K1 3_567 2.6908(13) yes
O21 K2 . 2.6906(14) yes
O21 K2 3_666 2.985(2) yes
O22 K2 . 2.7675(15) yes
O22 K2 3_666 2.996(2) yes
K1 O12 2_557 2.6908(13) ?
K1 O12 3_567 2.6908(13) ?
K1 O11 3_567 2.7056(15) ?
K1 O11 2_557 2.7056(15) ?
K1 O12 4_575 2.915(2) ?
K1 O11 4_575 3.020(2) ?
K1 K1 3_577 3.6502(10) ?
K1 K1 3_567 3.6502(10) ?
K2 O21 4_565 2.6906(14) ?
K2 O22 4_565 2.7675(15) ?
K2 O21 3_666 2.985(2) ?
K2 O21 2_646 2.985(2) ?
K2 O22 3_666 2.996(2) ?
K2 O22 2_646 2.996(2) ?
K2 K2 3_666 3.6259(10) ?
K2 K2 3_656 3.6259(10) ?
S1 O11 . 1.4439(14) ?
S1 O11 4_575 1.4439(14) ?
S1 O10 . 1.445(2) ?
S2 O12 . 1.4493(12) ?
S2 O12 4_575 1.4493(12) ?
S2 O13 . 1.450(2) ?
S3 O20 . 1.445(2) ?
S3 O21 4_575 1.4456(13) ?
S3 O21 . 1.4456(13) ?
S4 O22 . 1.4438(14) ?
S4 O22 4_575 1.4438(14) ?
S4 O23 . 1.446(2) ?
C10 C15 . 1.393(3) ?
C11 C12 . 1.391(3) ?
C12 C13 . 1.391(3) ?
C13 C14 . 1.371(4) ?
C14 C15 . 1.389(3) ?
C20 C25 . 1.396(3) ?
C21 C22 . 1.387(3) ?
C22 C23 . 1.389(3) ?
C23 C24 . 1.387(3) ?
C24 C25 . 1.382(3) ?
N1 C31 . 1.487(3) ?
N1 C32 . 1.490(2) ?
N1 C32 4_575 1.490(2) ?
N1 C30 . 1.499(3) ?
N2 C41 . 1.485(3) ?
N2 C42 4_575 1.501(2) ?
N2 C42 . 1.501(2) ?
N2 C40 . 1.501(3) ?
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
_geom_torsion_publ_flag
O11 S1 O11 K1 4_575 3_567 96.6(3) ?
O10 S1 O11 K1 . 3_567 -135.7(3) ?
C10 S1 O11 K1 . 3_567 -20.0(3) ?
O11 S1 O11 K1 4_575 . 11.10(11) ?
O10 S1 O11 K1 . . 138.80(8) ?
C10 S1 O11 K1 . . -105.42(7) ?
O12 K1 O11 S1 2_557 . -45.95(7) ?
O12 K1 O11 S1 3_567 . -145.55(7) ?
O11 K1 O11 S1 3_567 . 156.61(8) ?
O11 K1 O11 S1 2_557 . 22.32(8) ?
O12 K1 O11 S1 4_575 . 50.46(6) ?
O12 K1 O11 S1 . . 98.70(7) ?
O11 K1 O11 S1 4_575 . -6.74(7) ?
K1 K1 O11 S1 3_577 . 5.31(6) ?
K1 K1 O11 S1 3_567 . 156.61(8) ?
O12 K1 O11 K1 2_557 3_567 157.44(4) ?
O12 K1 O11 K1 3_567 3_567 57.84(4) ?
O11 K1 O11 K1 3_567 3_567 0.0 ?
O11 K1 O11 K1 2_557 3_567 -134.30(7) ?
O12 K1 O11 K1 4_575 3_567 -106.15(4) ?
O12 K1 O11 K1 . 3_567 -57.91(4) ?
O11 K1 O11 K1 4_575 3_567 -163.35(2) ?
K1 K1 O11 K1 3_577 3_567 -151.31(3) ?
K1 K1 O11 K1 3_567 3_567 0.0 ?
O12 S2 O12 K1 4_575 3_567 -95.9(2) ?
O13 S2 O12 K1 . 3_567 136.3(2) ?
C11 S2 O12 K1 . 3_567 21.3(2) ?
O12 S2 O12 K1 4_575 . -7.59(11) ?
O13 S2 O12 K1 . . -135.34(7) ?
C11 S2 O12 K1 . . 109.63(7) ?
O12 K1 O12 S2 2_557 . -27.68(7) ?
O12 K1 O12 S2 3_567 . -156.75(7) ?
O11 K1 O12 S2 3_567 . 143.59(7) ?
O11 K1 O12 S2 2_557 . 44.85(7) ?
O12 K1 O12 S2 4_575 . 4.61(6) ?
O11 K1 O12 S2 4_575 . -53.36(6) ?
O11 K1 O12 S2 . . -98.93(7) ?
K1 K1 O12 S2 3_577 . -8.88(6) ?
K1 K1 O12 S2 3_567 . -156.75(7) ?
O12 K1 O12 K1 2_557 3_567 129.07(7) ?
O12 K1 O12 K1 3_567 3_567 0.0 ?
O11 K1 O12 K1 3_567 3_567 -59.66(5) ?
O11 K1 O12 K1 2_557 3_567 -158.40(5) ?
O12 K1 O12 K1 4_575 3_567 161.36(2) ?
O11 K1 O12 K1 4_575 3_567 103.39(4) ?
O11 K1 O12 K1 . 3_567 57.82(4) ?
K1 K1 O12 K1 3_577 3_567 147.87(3) ?
K1 K1 O12 K1 3_567 3_567 0.0 ?
O20 S3 O21 K2 . . -137.7(3) ?
O21 S3 O21 K2 4_575 . 94.0(3) ?
C20 S3 O21 K2 . . -22.4(3) ?
O20 S3 O21 K2 . 3_666 136.50(8) ?
O21 S3 O21 K2 4_575 3_666 8.19(11) ?
C20 S3 O21 K2 . 3_666 -108.22(7) ?
O21 K2 O21 S3 4_565 . 114.2(3) ?
O22 K2 O21 S3 . . -27.0(3) ?
O22 K2 O21 S3 4_565 . 47.1(3) ?
O21 K2 O21 S3 3_666 . -89.5(3) ?
O21 K2 O21 S3 2_646 . -109.9(3) ?
O22 K2 O21 S3 3_666 . -140.7(3) ?
O22 K2 O21 S3 2_646 . -170.5(3) ?
K2 K2 O21 S3 3_666 . -89.5(3) ?
K2 K2 O21 S3 3_656 . 154.7(2) ?
O21 K2 O21 K2 4_565 3_666 -156.25(3) ?
O22 K2 O21 K2 . 3_666 62.59(5) ?
O22 K2 O21 K2 4_565 3_666 136.65(7) ?
O21 K2 O21 K2 3_666 3_666 0.0 ?
O21 K2 O21 K2 2_646 3_666 -20.35(5) ?
O22 K2 O21 K2 3_666 3_666 -51.20(3) ?
O22 K2 O21 K2 2_646 3_666 -80.99(4) ?
K2 K2 O21 K2 3_666 3_666 0.0 ?
K2 K2 O21 K2 3_656 3_666 -115.79(8) ?
O22 S4 O22 K2 4_575 . -92.5(3) ?
O23 S4 O22 K2 . . 140.3(2) ?
C21 S4 O22 K2 . . 25.2(3) ?
O22 S4 O22 K2 4_575 3_666 -9.94(12) ?
O23 S4 O22 K2 . 3_666 -137.12(8) ?
C21 S4 O22 K2 . 3_666 107.78(7) ?
O21 K2 O22 S4 4_565 . -56.5(3) ?
O21 K2 O22 S4 . . 24.5(3) ?
O22 K2 O22 S4 4_565 . -118.6(2) ?
O21 K2 O22 S4 3_666 . 137.1(3) ?
O21 K2 O22 S4 2_646 . 168.3(3) ?
O22 K2 O22 S4 3_666 . 87.2(3) ?
O22 K2 O22 S4 2_646 . 110.2(2) ?
K2 K2 O22 S4 3_666 . 87.2(3) ?
K2 K2 O22 S4 3_656 . -157.0(2) ?
O21 K2 O22 K2 4_565 3_666 -143.68(7) ?
O21 K2 O22 K2 . 3_666 -62.71(5) ?
O22 K2 O22 K2 4_565 3_666 154.27(3) ?
O21 K2 O22 K2 3_666 3_666 49.92(3) ?
O21 K2 O22 K2 2_646 3_666 81.15(4) ?
O22 K2 O22 K2 3_666 3_666 0.0 ?
O22 K2 O22 K2 2_646 3_666 23.04(6) ?
K2 K2 O22 K2 3_666 3_666 0.0 ?
K2 K2 O22 K2 3_656 3_666 115.86(7) ?
O11 S1 C10 C15 . . -120.04(8) ?
O11 S1 C10 C15 4_575 . 120.04(8) ?
O10 S1 C10 C15 . . 0.0000(10) ?
S1 C10 C11 S2 . . 0.000(2) yes
O10 S1 C10 C11 . . 180.0000(10) yes
O11 S1 C10 C11 . . 59.96(8) yes
O11 S1 C10 C11 4_575 . -59.96(8) yes
O12 S2 C11 C10 . . -60.47(6) yes
O12 S2 C11 C10 4_575 . 60.47(6) yes
C15 C10 C11 C12 . . 0.000(2) ?
S1 C10 C11 C12 . . 180.0000(10) ?
C15 C10 C11 S2 . . 180.0000(10) ?
O12 S2 C11 C12 . . 119.53(6) ?
O12 S2 C11 C12 4_575 . -119.53(6) ?
O13 S2 C11 C12 . . 0.0000(10) ?
O13 S2 C11 C10 . . 180.0000(10) yes
C10 C11 C12 C13 . . 0.000(2) ?
S2 C11 C12 C13 . . 180.0000(10) ?
C11 C12 C13 C14 . . 0.000(2) ?
C12 C13 C14 C15 . . 0.000(2) ?
C13 C14 C15 C10 . . 0.000(2) ?
C11 C10 C15 C14 . . 0.000(2) ?
S1 C10 C15 C14 . . 180.0000(10) ?
O20 S3 C20 C25 . . 0.0 ?
O21 S3 C20 C25 4_575 . 120.03(7) ?
O21 S3 C20 C25 . . -120.03(7) ?
O20 S3 C20 C21 . . 180.0 ?
O21 S3 C20 C21 4_575 . -59.97(7) ?
O21 S3 C20 C21 . . 59.97(7) ?
C25 C20 C21 C22 . . 0.0000(10) ?
S3 C20 C21 C22 . . 180.0 ?
C25 C20 C21 S4 . . 180.0 ?
S3 C20 C21 S4 . . 0.0000(10) ?
O22 S4 C21 C22 . . 119.74(8) ?
O22 S4 C21 C22 4_575 . -119.74(8) ?
O23 S4 C21 C22 . . 0.0 ?
O22 S4 C21 C20 . . -60.26(8) ?
O22 S4 C21 C20 4_575 . 60.26(8) ?
O23 S4 C21 C20 . . 180.0 ?
C20 C21 C22 C23 . . 0.0000(10) ?
S4 C21 C22 C23 . . 180.0 ?
C21 C22 C23 C24 . . 0.0000(10) ?
C22 C23 C24 C25 . . 0.0000(10) ?
C23 C24 C25 C20 . . 0.0 ?
C21 C20 C25 C24 . . 0.0 ?
S3 C20 C25 C24 . . 180.0 ?
