#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:36:18 +0100 (vie 25 de mar de 2016) $
#$Revision: 179798 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/94/7009401.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7009401
loop_
_publ_author_name
'Chadwick, Scott'
'Englich, Ulrich'
'Ruhlandt-Senge, Karin'
'Watson, Charles'
'Bruce, Alice E.'
'Bruce, Mitchell R. M.'
_publ_section_title
;
 Formation of separated versus contact ion pairs in alkali metal
 thiolates and selenolates
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2167
_journal_paper_doi               10.1039/b000665n
_journal_year                    2000
_chemical_formula_sum            'C42 H61 K O7 S'
_chemical_formula_weight         749.07
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                92.41(3)
_cell_angle_beta                 91.39(3)
_cell_angle_gamma                106.17(3)
_cell_formula_units_Z            2
_cell_length_a                   10.029(2)
_cell_length_b                   13.819(3)
_cell_length_c                   15.207(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      10
_cell_volume                     2021.0(8)
_computing_cell_refinement       'TEXSAN, Molecular Structure Corporation'
_computing_data_collection       'TEXSAN, Molecular Structure Corporation'
_computing_data_reduction        'XPREP, SHELXTL-Plus, Siemens (1994)'
_computing_molecular_graphics    'XP, SHELXTL-Plus, Siemens (1994)'
_computing_publication_material  'XCIF, SHELXTL-Plus, Siemens (1994)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       omega
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1264
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4973
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        3.1
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       cube
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_obs   1.138
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         4973
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.154
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_obs          0.0642
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[&Gs&^2&0(Fo&^2&0)+(0.0908P)&^2&0+0.4400P]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1945
_refine_ls_wR_factor_obs         0.1554
_reflns_number_observed          2775
_reflns_number_total             4973
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b000665n.txt
_cod_data_source_block           Compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=1/[&Gs&^2&0(Fo&^2&0)+(0.0908P)&^2&0+0.4400P]' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to
'w=1/[&Gs&^2&0(Fo&^2&0)+(0.0908P)&^2&0+0.4400P]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2021.0(7)
_cod_database_code               7009401
#BEGIN Tags that were not found in dictionaries:
_refine_p_factor                 'where P=(Fo&^2&0+2Fc&^2&0)/3'
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_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
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
S1 S 0.1531(2) 0.21452(12) 0.22085(12) 0.0483(5) Uani 1 d . .
K1 K -0.1742(2) 0.12414(11) 0.22426(10) 0.0495(5) Uani 1 d . .
C1 C 0.1583(6) 0.3435(4) 0.2351(4) 0.0322(15) Uani 1 d . .
C2 C 0.1562(6) 0.3900(4) 0.3206(4) 0.034(2) Uani 1 d . .
C3 C 0.1299(6) 0.4838(4) 0.3276(4) 0.0339(15) Uani 1 d . .
H3A H 0.1240(6) 0.5126(4) 0.3854(4) 0.041 Uiso 1 d R .
C4 C 0.1125(5) 0.5387(4) 0.2560(4) 0.0297(14) Uani 1 d . .
C5 C 0.1325(6) 0.4978(4) 0.1743(4) 0.0332(15) Uani 1 d . .
H5A H 0.1264(6) 0.5352(4) 0.1233(4) 0.040 Uiso 1 d R .
C6 C 0.1606(6) 0.4053(4) 0.1612(4) 0.0314(14) Uani 1 d . .
C7 C 0.1884(6) 0.3444(4) 0.4086(4) 0.038(2) Uani 1 d . .
C8 C 0.2049(7) 0.4197(5) 0.4882(4) 0.057(2) Uani 1 d . .
H8A H 0.2787(7) 0.4791(5) 0.4782(4) 0.085 Uiso 1 d R .
H8B H 0.1197(7) 0.4377(5) 0.4948(4) 0.085 Uiso 1 d R .
H8C H 0.2264(7) 0.3901(5) 0.5408(4) 0.085 Uiso 1 d R .
C9 C 0.3270(7) 0.3174(5) 0.4034(5) 0.057(2) Uani 1 d . .
H9A H 0.3225(7) 0.2696(5) 0.3549(5) 0.085 Uiso 1 d R .
H9B H 0.4007(7) 0.3774(5) 0.3951(5) 0.085 Uiso 1 d R .
H9C H 0.3447(7) 0.2885(5) 0.4573(5) 0.085 Uiso 1 d R .
C10 C 0.0693(7) 0.2509(5) 0.4294(4) 0.055(2) Uani 1 d . .
H10A H 0.0551(7) 0.2007(5) 0.3818(4) 0.083 Uiso 1 d R .
H10B H 0.0925(7) 0.2234(5) 0.4827(4) 0.083 Uiso 1 d R .
H10C H -0.0141(7) 0.2710(5) 0.4367(4) 0.083 Uiso 1 d R .
C11 C 0.0757(6) 0.6393(4) 0.2653(4) 0.035(2) Uani 1 d . .
C12 C 0.1123(8) 0.6890(5) 0.3576(5) 0.063(2) Uani 1 d . .
H12A H 0.0630(8) 0.6438(5) 0.3997(5) 0.095 Uiso 1 d R .
H12B H 0.2105(8) 0.7026(5) 0.3693(5) 0.095 Uiso 1 d R .
H12C H 0.0869(8) 0.7510(5) 0.3621(5) 0.095 Uiso 1 d R .
C13 C -0.0786(7) 0.6215(6) 0.2472(6) 0.078(3) Uani 1 d . .
H13A H -0.1292(7) 0.5739(6) 0.2871(6) 0.117 Uiso 1 d R .
H13B H -0.1020(7) 0.6840(6) 0.2555(6) 0.117 Uiso 1 d R .
H13C H -0.1025(7) 0.5952(6) 0.1877(6) 0.117 Uiso 1 d R .
C14 C 0.1568(9) 0.7142(5) 0.2009(5) 0.076(3) Uani 1 d . .
H14A H 0.2545(9) 0.7251(5) 0.2126(5) 0.114 Uiso 1 d R .
H14B H 0.1333(9) 0.6881(5) 0.1413(5) 0.114 Uiso 1 d R .
H14C H 0.1339(9) 0.7769(5) 0.2091(5) 0.114 Uiso 1 d R .
C15 C 0.1925(6) 0.3753(4) 0.0673(4) 0.039(2) Uani 1 d . .
C16 C 0.2170(8) 0.4635(5) 0.0058(4) 0.059(2) Uani 1 d . .
H16A H 0.2933(8) 0.5177(5) 0.0296(4) 0.089 Uiso 1 d R .
H16B H 0.2385(8) 0.4421(5) -0.0517(4) 0.089 Uiso 1 d R .
H16C H 0.1350(8) 0.4862(5) 0.0016(4) 0.089 Uiso 1 d R .
C17 C 0.3282(7) 0.3442(5) 0.0670(4) 0.053(2) Uani 1 d . .
H17A H 0.4023(7) 0.3982(5) 0.0934(4) 0.080 Uiso 1 d R .
H17B H 0.3171(7) 0.2851(5) 0.1003(4) 0.080 Uiso 1 d R .
H17C H 0.3498(7) 0.3298(5) 0.0076(4) 0.080 Uiso 1 d R .
C18 C 0.0709(7) 0.2908(5) 0.0251(4) 0.058(2) Uani 1 d . .
H18A H 0.0928(7) 0.2728(5) -0.0333(4) 0.087 Uiso 1 d R .
H18B H 0.0536(7) 0.2327(5) 0.0602(4) 0.087 Uiso 1 d R .
H18C H -0.0103(7) 0.3145(5) 0.0225(4) 0.087 Uiso 1 d R .
O1 O -0.1745(4) 0.0180(3) 0.3783(3) 0.0481(12) Uani 1 d . .
O2 O -0.2889(4) 0.1643(3) 0.3847(3) 0.0452(11) Uani 1 d . .
O3 O -0.3280(4) 0.2621(3) 0.2335(3) 0.0459(11) Uani 1 d . .
O4 O -0.2892(4) 0.1758(3) 0.0686(3) 0.0423(11) Uani 1 d . .
O5 O -0.1929(4) 0.0204(3) 0.0582(3) 0.0465(11) Uani 1 d . .
O6 O -0.1213(4) -0.0635(3) 0.2160(3) 0.0432(11) Uani 1 d . .
C19 C -0.2425(6) 0.0282(5) 0.4556(4) 0.042(2) Uani 1 d . .
C20 C -0.3038(6) 0.1066(5) 0.4581(5) 0.045(2) Uani 1 d . .
C21 C -0.3399(7) 0.2512(5) 0.3891(5) 0.056(2) Uani 1 d . .
H21A H -0.3134(7) 0.2873(5) 0.4450(5) 0.067 Uiso 1 d R .
H21B H -0.4394(7) 0.2317(5) 0.3824(5) 0.067 Uiso 1 d R .
C22 C -0.2816(8) 0.3159(5) 0.3151(5) 0.059(2) Uani 1 d . .
H22A H -0.3066(8) 0.3781(5) 0.3181(5) 0.070 Uiso 1 d R .
H22B H -0.1822(8) 0.3314(5) 0.3201(5) 0.070 Uiso 1 d R .
C23 C -0.2821(7) 0.3209(5) 0.1597(5) 0.053(2) Uani 1 d . .
H23A H -0.1828(7) 0.3364(5) 0.1580(5) 0.064 Uiso 1 d R .
H23B H -0.3068(7) 0.3831(5) 0.1647(5) 0.064 Uiso 1 d R .
C24 C -0.3441(7) 0.2606(5) 0.0769(5) 0.051(2) Uani 1 d . .
H24A H -0.4433(7) 0.2381(5) 0.0810(5) 0.062 Uiso 1 d R .
H24B H -0.3225(7) 0.3015(5) 0.0268(5) 0.062 Uiso 1 d R .
C25 C -0.3326(7) 0.1118(5) -0.0056(4) 0.043(2) Uani 1 d . .
C26 C -0.2781(6) 0.0291(5) -0.0107(4) 0.040(2) Uani 1 d . .
C27 C -0.1494(7) -0.0704(4) 0.0601(4) 0.048(2) Uani 1 d . .
H27A H -0.1060(7) -0.0805(4) 0.0062(4) 0.058 Uiso 1 d R .
H27B H -0.2288(7) -0.1273(4) 0.0664(4) 0.058 Uiso 1 d R .
C28 C -0.0497(7) -0.0606(5) 0.1371(4) 0.047(2) Uani 1 d . .
H28A H -0.0062(7) -0.1143(5) 0.1342(4) 0.057 Uiso 1 d R .
H28B H 0.0214(7) 0.0023(5) 0.1354(4) 0.057 Uiso 1 d R .
C29 C -0.0295(6) -0.0511(5) 0.2910(4) 0.043(2) Uani 1 d . .
H29A H 0.0362(6) 0.0145(5) 0.2923(4) 0.052 Uiso 1 d R .
H29B H 0.0208(6) -0.1008(5) 0.2869(4) 0.052 Uiso 1 d R .
C30 C -0.1103(7) -0.0620(5) 0.3729(4) 0.046(2) Uani 1 d . .
H30A H -0.1789(7) -0.1264(5) 0.3710(4) 0.055 Uiso 1 d R .
H30B H -0.0496(7) -0.0571(5) 0.4237(4) 0.055 Uiso 1 d R .
C31 C -0.2492(7) -0.0318(5) 0.5256(5) 0.051(2) Uani 1 d . .
H31A H -0.2074(7) -0.0864(5) 0.5228(5) 0.062 Uiso 1 d R .
C32 C -0.3198(7) -0.0151(6) 0.6003(5) 0.059(2) Uani 1 d . .
H32A H -0.3246(7) -0.0565(6) 0.6499(5) 0.071 Uiso 1 d R .
C33 C -0.3811(7) 0.0605(6) 0.6025(5) 0.061(2) Uani 1 d . .
H33A H -0.4287(7) 0.0722(6) 0.6541(5) 0.073 Uiso 1 d R .
C34 C -0.3776(7) 0.1219(5) 0.5308(5) 0.052(2) Uani 1 d . .
H34A H -0.4233(7) 0.1743(5) 0.5324(5) 0.062 Uiso 1 d R .
C35 C -0.4219(7) 0.1254(5) -0.0722(5) 0.046(2) Uani 1 d . .
H35A H -0.4592(7) 0.1823(5) -0.0684(5) 0.055 Uiso 1 d R .
C36 C -0.4583(7) 0.0570(6) -0.1424(5) 0.056(2) Uani 1 d . .
H36A H -0.5202(7) 0.0662(6) -0.1884(5) 0.067 Uiso 1 d R .
C37 C -0.4058(8) -0.0248(5) -0.1483(5) 0.055(2) Uani 1 d . .
H37A H -0.4317(8) -0.0721(5) -0.1980(5) 0.066 Uiso 1 d R .
C38 C -0.3168(7) -0.0395(5) -0.0828(5) 0.046(2) Uani 1 d . .
H38A H -0.2807(7) -0.0969(5) -0.0869(5) 0.055 Uiso 1 d R .
O1S O 0.5894(8) 0.7126(6) 0.3396(5) 0.149(3) Uiso 1 d D .
C1S C 0.5922(15) 0.7343(8) 0.2484(6) 0.091(5) Uiso 0.75(3) d PD 1
C2S C 0.5405(14) 0.6346(13) 0.1973(6) 0.090(5) Uiso 0.75(3) d PD 1
C3S C 0.5065(10) 0.5548(6) 0.2671(8) 0.059(4) Uiso 0.75(3) d PD 1
C4S C 0.4970(13) 0.6147(8) 0.3517(7) 0.087(5) Uiso 0.75(3) d PD 1
C1S' C 0.5454(25) 0.7583(12) 0.2655(12) 0.039(10) Uiso 0.25(3) d PD 2
C2S' C 0.5518(33) 0.6884(31) 0.1874(6) 0.081(14) Uiso 0.25(3) d PD 2
C3S' C 0.5416(44) 0.5861(22) 0.2263(19) 0.097(17) Uiso 0.25(3) d PD 2
C4S' C 0.5473(38) 0.6049(8) 0.3248(18) 0.088(14) Uiso 0.25(3) d PD 2
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 K1 97.3(2) . . ?
O3 K1 O6 158.13(13) . . ?
O3 K1 O4 60.56(13) . . ?
O6 K1 O4 115.16(14) . . ?
O3 K1 O1 114.11(13) . . ?
O6 K1 O1 59.83(13) . . ?
O4 K1 O1 155.58(13) . . ?
O3 K1 O2 59.86(13) . . ?
O6 K1 O2 112.70(13) . . ?
O4 K1 O2 117.48(13) . . ?
O1 K1 O2 54.65(12) . . ?
O3 K1 O5 114.13(14) . . ?
O6 K1 O5 61.49(13) . . ?
O4 K1 O5 54.65(12) . . ?
O1 K1 O5 119.29(13) . . ?
O2 K1 O5 151.73(13) . . ?
O3 K1 S1 116.46(10) . . ?
O6 K1 S1 85.41(10) . . ?
O4 K1 S1 107.68(10) . . ?
O1 K1 S1 96.00(10) . . ?
O2 K1 S1 113.98(11) . . ?
O5 K1 S1 93.64(10) . . ?
O3 K1 C29 158.2(2) . . ?
O6 K1 C29 24.91(13) . . ?
O4 K1 C29 138.63(14) . . ?
O1 K1 C29 44.09(14) . . ?
O2 K1 C29 98.39(14) . . ?
O5 K1 C29 83.99(14) . . ?
S1 K1 C29 72.03(12) . . ?
O3 K1 C23 24.41(14) . . ?
O6 K1 C23 159.2(2) . . ?
O4 K1 C23 44.02(15) . . ?
O1 K1 C23 137.53(15) . . ?
O2 K1 C23 82.88(15) . . ?
O5 K1 C23 98.1(2) . . ?
S1 K1 C23 101.23(13) . . ?
C29 K1 C23 173.1(2) . . ?
O3 K1 C28 158.1(2) . . ?
O6 K1 C28 24.10(13) . . ?
O4 K1 C28 98.30(15) . . ?
O1 K1 C28 82.49(14) . . ?
O2 K1 C28 136.54(14) . . ?
O5 K1 C28 44.08(14) . . ?
S1 K1 C28 73.45(12) . . ?
C29 K1 C28 40.8(2) . . ?
C23 K1 C28 139.6(2) . . ?
O3 K1 C22 24.11(14) . . ?
O6 K1 C22 156.5(2) . . ?
O4 K1 C22 83.2(2) . . ?
O1 K1 C22 97.2(2) . . ?
O2 K1 C22 43.77(15) . . ?
O5 K1 C22 137.7(2) . . ?
S1 K1 C22 103.59(14) . . ?
C29 K1 C22 138.0(2) . . ?
C23 K1 C22 41.1(2) . . ?
C28 K1 C22 177.0(2) . . ?
C2 C1 C6 116.9(5) . . ?
C2 C1 S1 121.5(4) . . ?
C6 C1 S1 121.6(4) . . ?
C3 C2 C1 119.0(5) . . ?
C3 C2 C7 116.8(5) . . ?
C1 C2 C7 124.1(5) . . ?
C4 C3 C2 124.1(5) . . ?
C5 C4 C3 115.6(5) . . ?
C5 C4 C11 121.4(5) . . ?
C3 C4 C11 123.0(5) . . ?
C4 C5 C6 124.2(5) . . ?
C5 C6 C1 118.8(5) . . ?
C5 C6 C15 117.4(5) . . ?
C1 C6 C15 123.7(5) . . ?
C8 C7 C9 106.1(5) . . ?
C8 C7 C10 106.4(5) . . ?
C9 C7 C10 110.6(5) . . ?
C8 C7 C2 112.3(5) . . ?
C9 C7 C2 110.1(5) . . ?
C10 C7 C2 111.2(5) . . ?
C13 C11 C12 108.3(5) . . ?
C13 C11 C14 109.4(6) . . ?
C12 C11 C14 106.9(5) . . ?
C13 C11 C4 109.7(5) . . ?
C12 C11 C4 111.8(5) . . ?
C14 C11 C4 110.7(5) . . ?
C16 C15 C6 112.4(5) . . ?
C16 C15 C17 104.9(5) . . ?
C6 C15 C17 110.7(5) . . ?
C16 C15 C18 106.4(5) . . ?
C6 C15 C18 111.2(5) . . ?
C17 C15 C18 111.0(5) . . ?
C19 O1 C30 116.6(5) . . ?
C19 O1 K1 127.1(4) . . ?
C30 O1 K1 116.0(3) . . ?
C20 O2 C21 117.2(5) . . ?
C20 O2 K1 126.4(3) . . ?
C21 O2 K1 116.4(4) . . ?
C22 O3 C23 112.8(5) . . ?
C22 O3 K1 103.1(3) . . ?
C23 O3 K1 102.1(3) . . ?
C25 O4 C24 116.5(5) . . ?
C25 O4 K1 124.9(4) . . ?
C24 O4 K1 115.7(4) . . ?
C26 O5 C27 117.5(5) . . ?
C26 O5 K1 124.6(3) . . ?
C27 O5 K1 113.9(4) . . ?
C28 O6 C29 111.4(5) . . ?
C28 O6 K1 102.1(3) . . ?
C29 O6 K1 99.5(3) . . ?
C31 C19 C20 120.7(6) . . ?
C31 C19 O1 124.4(6) . . ?
C20 C19 O1 114.8(6) . . ?
O2 C20 C34 124.0(6) . . ?
O2 C20 C19 116.3(6) . . ?
C34 C20 C19 119.6(7) . . ?
O2 C21 C22 108.2(5) . . ?
O3 C22 C21 109.6(6) . . ?
O3 C22 K1 52.8(3) . . ?
C21 C22 K1 89.5(4) . . ?
O3 C23 C24 109.1(5) . . ?
O3 C23 K1 53.5(3) . . ?
C24 C23 K1 89.2(4) . . ?
O4 C24 C23 108.0(5) . . ?
O4 C25 C35 125.0(6) . . ?
O4 C25 C26 114.8(6) . . ?
C35 C25 C26 120.2(6) . . ?
O5 C26 C38 124.9(6) . . ?
O5 C26 C25 116.4(6) . . ?
C38 C26 C25 118.7(6) . . ?
O5 C27 C28 108.4(5) . . ?
O6 C28 C27 109.5(5) . . ?
O6 C28 K1 53.8(3) . . ?
C27 C28 K1 88.4(3) . . ?
O6 C29 C30 109.8(5) . . ?
O6 C29 K1 55.6(2) . . ?
C30 C29 K1 90.9(3) . . ?
O1 C30 C29 107.6(5) . . ?
C19 C31 C32 120.0(7) . . ?
C33 C32 C31 119.4(7) . . ?
C32 C33 C34 121.6(7) . . ?
C20 C34 C33 118.5(7) . . ?
C36 C35 C25 119.9(7) . . ?
C35 C36 C37 120.5(7) . . ?
C36 C37 C38 120.4(7) . . ?
C37 C38 C26 120.3(6) . . ?
C1S O1S C4S 110.3(9) . . ?
C1S' O1S C4S' 109.5(9) . . ?
O1S C1S C2S 106.6(8) . . ?
C1S C2S C3S 105.4(5) . . ?
C4S C3S C2S 104.1(5) . . ?
O1S C4S C3S 103.8(8) . . ?
O1S C1S' C2S' 104.6(8) . . ?
C1S' C2S' C3S' 105.1(5) . . ?
C4S' C3S' C2S' 105.8(5) . . ?
O1S C4S' C3S' 105.6(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.773(5) . ?
S1 K1 3.174(2) . ?
K1 O3 2.767(4) . ?
K1 O6 2.786(4) . ?
K1 O4 2.812(4) . ?
K1 O1 2.815(4) . ?
K1 O2 2.821(4) . ?
K1 O5 2.826(4) . ?
K1 C29 3.330(6) . ?
K1 C23 3.367(7) . ?
K1 C28 3.377(6) . ?
K1 C22 3.383(7) . ?
C1 C2 1.428(8) . ?
C1 C6 1.438(8) . ?
C2 C3 1.393(7) . ?
C2 C7 1.567(8) . ?
C3 C4 1.388(8) . ?
C4 C5 1.385(7) . ?
C4 C11 1.535(8) . ?
C5 C6 1.391(7) . ?
C6 C15 1.536(8) . ?
C7 C8 1.538(8) . ?
C7 C9 1.540(8) . ?
C7 C10 1.545(8) . ?
C11 C13 1.514(8) . ?
C11 C12 1.526(8) . ?
C11 C14 1.532(8) . ?
C15 C16 1.536(8) . ?
C15 C17 1.536(8) . ?
C15 C18 1.539(8) . ?
O1 C19 1.395(7) . ?
O1 C30 1.426(7) . ?
O2 C20 1.386(7) . ?
O2 C21 1.430(7) . ?
O3 C22 1.418(8) . ?
O3 C23 1.423(7) . ?
O4 C25 1.387(7) . ?
O4 C24 1.430(7) . ?
O5 C26 1.366(7) . ?
O5 C27 1.440(7) . ?
O6 C28 1.410(7) . ?
O6 C29 1.422(7) . ?
C19 C31 1.369(9) . ?
C19 C20 1.387(9) . ?
C20 C34 1.386(9) . ?
C21 C22 1.495(9) . ?
C23 C24 1.500(9) . ?
C25 C35 1.389(9) . ?
C25 C26 1.397(8) . ?
C26 C38 1.393(8) . ?
C27 C28 1.498(9) . ?
C29 C30 1.493(8) . ?
C31 C32 1.397(9) . ?
C32 C33 1.350(10) . ?
C33 C34 1.404(9) . ?
C35 C36 1.368(9) . ?
C36 C37 1.374(9) . ?
C37 C38 1.379(9) . ?
O1S C1S 1.430(8) . ?
O1S C1S' 1.433(8) . ?
O1S C4S 1.433(8) . ?
O1S C4S' 1.436(8) . ?
C1S C2S 1.504(11) . ?
C2S C3S 1.54(2) . ?
C3S C4S 1.519(11) . ?
C1S' C2S' 1.513(11) . ?
C2S' C3S' 1.53(2) . ?
C3S' C4S' 1.507(11) . ?
