#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:23:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179108 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/70/4307054.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_4307054
loop_
_publ_author_name
'Maxim N. Sokolov'
'Artem L. Gushchin'
'Konstantin A. Kovalenko'
'Eugenia V. Peresypkina'
'Alexander V. Virovets'
'Joaquin Sanchiz'
'Vladimir P. Fedin'
_publ_contact_author_address
;
 Institute of Inorganic Chemistry SD RAS
 Ak.Lavrentiev prosp. 3
 Novosibirsk 630090
 Russia
;
_publ_contact_author_email       peresyp@che.nsk.su
_publ_contact_author_fax         '007 383 3309489'
_publ_contact_author_name        'Dr Eugenia V. Peresypkina'
_publ_section_title
;
Triangular Oxalate Clusters [W3(μ3-S)(μ2-S2)3(C2O4)3]2- as Building Blocks
for Coordination Polymers and Nanosized Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2115
_journal_page_last               2123
_journal_paper_doi               10.1021/ic061540l
_journal_volume                  46
_journal_year                    2007
_chemical_formula_structural
'K2 [W3 S7 (C2 O4)3]4 {Th2 (O H)2 (H2 O)10} * 14.33(H2 O)'
_chemical_formula_sum            'C24 H50.66 K2 O74.33 S28 Th2 W12'
_chemical_formula_weight         5174.75
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.730(3)
_cell_angle_beta                 102.710(3)
_cell_angle_gamma                109.409(2)
_cell_formula_units_Z            1
_cell_length_a                   14.1102(7)
_cell_length_b                   14.2403(6)
_cell_length_c                   14.8756(12)
_cell_measurement_reflns_used    3225
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.1228
_cell_measurement_theta_min      2.596
_cell_volume                     2529.6(3)
_computing_cell_refinement       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_collection       'Apex2 V.1.27 (Bruker, 2005)'
_computing_data_reduction        'Apex2 V.1.27 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL V6.22 (Bruker, 2000-2005)'
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker X8Apex CCD detector'
_diffrn_measurement_method       'combined omega- and phi-scans'
_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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.1158
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19968
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.273
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'based on intensities (SADABS, Bruker, 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2345
_exptl_crystal_size_max          0.049
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.178
_refine_diff_density_min         -1.808
_refine_diff_density_rms         0.410
_refine_ls_extinction_coef       0.000042(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         11530
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0469
_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)+(0.0247P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                7342
_reflns_number_total             11530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061540lsi20060815_124341.cif
_cod_data_source_block           compound_III
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4307054
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W11 W 1.15196(5) 0.81149(4) 0.77651(4) 0.01475(13) Uani 1 1 d . . .
W12 W 1.00696(5) 0.82929(4) 0.63865(4) 0.01285(13) Uani 1 1 d . . .
W13 W 1.11673(5) 0.71511(4) 0.57886(4) 0.01324(13) Uani 1 1 d . . .
W21 W 1.22994(5) 1.39876(4) 0.86903(4) 0.01543(14) Uani 1 1 d . . .
W22 W 1.19567(5) 1.29742(4) 0.99492(4) 0.01396(13) Uani 1 1 d . . .
W23 W 1.03604(5) 1.33014(4) 0.88956(4) 0.01217(13) Uani 1 1 d . . .
S11 S 1.1943(3) 0.9046(3) 0.6714(2) 0.0151(7) Uani 1 1 d . . .
S12 S 1.0999(3) 0.6223(3) 0.6893(3) 0.0199(8) Uani 1 1 d . . .
S13 S 1.2567(3) 0.7138(3) 0.7142(3) 0.0210(8) Uani 1 1 d . . .
S14 S 0.9649(3) 0.7544(3) 0.7575(2) 0.0156(7) Uani 1 1 d . . .
S15 S 1.0492(3) 0.9198(3) 0.8226(3) 0.0166(8) Uani 1 1 d . . .
S16 S 0.9245(3) 0.6437(3) 0.5217(3) 0.0163(8) Uani 1 1 d . . .
S17 S 0.9886(3) 0.7493(3) 0.4597(2) 0.0155(8) Uani 1 1 d . . .
S21 S 1.1116(3) 1.2142(3) 0.8181(2) 0.0134(7) Uani 1 1 d . . .
S22 S 1.3348(3) 1.4762(3) 1.0454(3) 0.0219(8) Uani 1 1 d . . .
S23 S 1.3688(3) 1.3569(3) 0.9631(3) 0.0231(9) Uani 1 1 d . . .
S24 S 1.1001(3) 1.3916(3) 1.0687(2) 0.0161(8) Uani 1 1 d . . .
S25 S 1.0106(3) 1.2273(3) 0.9993(2) 0.0162(8) Uani 1 1 d . . .
S26 S 1.1425(3) 1.5141(3) 0.9172(3) 0.0181(8) Uani 1 1 d . . .
S27 S 1.0730(3) 1.4140(3) 0.7682(3) 0.0179(8) Uani 1 1 d . . .
C11 C 1.2464(12) 0.8500(12) 0.9893(11) 0.023(3) Uani 1 1 d . . .
C12 C 1.3215(12) 0.9440(12) 0.9734(11) 0.026(4) Uani 1 1 d . . .
C13 C 0.8368(11) 0.9039(10) 0.6065(10) 0.014(3) Uani 1 1 d U . .
C14 C 0.9356(10) 0.9928(10) 0.6080(9) 0.009(3) Uani 1 1 d U . .
C15 C 1.1456(12) 0.5612(11) 0.4160(10) 0.020(3) Uani 1 1 d . . .
C16 C 1.2291(11) 0.6735(10) 0.4367(10) 0.017(3) Uani 1 1 d U . .
C21 C 1.3253(13) 1.4095(12) 0.7115(12) 0.027(4) Uani 1 1 d . . .
C22 C 1.3788(13) 1.5276(11) 0.7898(11) 0.025(4) Uani 1 1 d . . .
C23 C 1.2148(13) 1.1260(11) 1.0571(11) 0.026(4) Uani 1 1 d . . .
C24 C 1.2673(12) 1.2276(11) 1.1563(10) 0.021(3) Uani 1 1 d . . .
C25 C 0.8030(11) 1.2253(10) 0.7837(10) 0.014(3) Uani 1 1 d U . .
C26 C 0.8251(12) 1.3359(10) 0.8582(10) 0.017(3) Uani 1 1 d . . .
O111 O 1.1684(8) 0.7754(7) 0.9059(7) 0.020(2) Uani 1 1 d . . .
O112 O 1.2632(9) 0.8448(9) 1.0692(7) 0.035(3) Uani 1 1 d . . .
O121 O 1.2915(8) 0.9421(8) 0.8823(7) 0.028(3) Uani 1 1 d . . .
O122 O 1.4023(9) 1.0177(9) 1.0406(8) 0.044(3) Uani 1 1 d . . .
O131 O 0.8479(7) 0.8197(7) 0.6097(7) 0.018(2) Uani 1 1 d . . .
O132 O 0.7564(7) 0.9193(7) 0.6063(6) 0.015(2) Uani 1 1 d . . .
O141 O 1.0197(7) 0.9719(7) 0.6211(6) 0.015(2) Uani 1 1 d . . .
O142 O 0.9337(7) 1.0719(7) 0.5949(7) 0.017(2) Uani 1 1 d . . .
O151 O 1.0892(8) 0.5650(7) 0.4729(7) 0.018(2) Uani 1 1 d . . .
O152 O 1.1403(8) 0.4804(7) 0.3546(7) 0.020(2) Uani 1 1 d . . .
O161 O 1.2271(7) 0.7521(6) 0.5057(6) 0.012(2) Uani 1 1 d . . .
O162 O 1.2865(8) 0.6874(7) 0.3872(7) 0.024(2) Uani 1 1 d . . .
O211 O 1.2601(8) 1.3410(7) 0.7381(7) 0.019(2) Uani 1 1 d . . .
O212 O 1.3410(10) 1.3844(8) 0.6349(8) 0.045(3) Uani 1 1 d . . .
O221 O 1.3456(8) 1.5392(7) 0.8665(7) 0.026(3) Uani 1 1 d . . .
O222 O 1.4368(10) 1.5981(8) 0.7756(8) 0.040(3) Uani 1 1 d . . .
O231 O 1.1925(8) 1.1467(7) 0.9783(6) 0.017(2) Uani 1 1 d . . .
O232 O 1.2015(9) 1.0373(8) 1.0582(7) 0.031(3) Uani 1 1 d . . .
O241 O 1.2660(8) 1.3120(7) 1.1440(7) 0.020(2) Uani 1 1 d U . .
O242 O 1.3028(9) 1.2219(8) 1.2360(7) 0.034(3) Uani 1 1 d . . .
O251 O 0.8886(7) 1.2104(7) 0.7820(6) 0.017(2) Uani 1 1 d . . .
O252 O 0.7107(8) 1.1595(7) 0.7288(7) 0.019(2) Uani 1 1 d . . .
O261 O 0.9242(8) 1.3932(7) 0.9125(6) 0.020(2) Uani 1 1 d . . .
O262 O 0.7514(8) 1.3614(7) 0.8656(7) 0.024(2) Uani 1 1 d . . .
Th1 Th 0.60720(4) 0.97403(4) 0.58834(4) 0.01451(12) Uani 1 1 d . . .
O1 O 0.5181(9) 0.7814(8) 0.5698(9) 0.046(3) Uani 1 1 d . . .
O2 O 0.4842(9) 1.0072(9) 0.6788(8) 0.043(3) Uani 1 1 d . . .
O3 O 0.6117(9) 0.8724(9) 0.4210(8) 0.044(3) Uani 1 1 d . . .
O4 O 0.7496(8) 1.0803(7) 0.5423(7) 0.025(2) Uani 1 1 d . . .
O5 O 0.6673(8) 0.9677(7) 0.7591(7) 0.024(2) Uani 1 1 d . . .
O6 O 0.4375(8) 0.9008(7) 0.4642(7) 0.020(2) Uani 1 1 d . . .
K1 K 0.5681(6) 1.2236(8) 0.8766(8) 0.083(4) Uani 0.548(8) 1 d P . .
K2 K 1.2070(9) 1.1296(7) 0.6135(8) 0.066(4) Uani 0.452(8) 1 d P . .
O1W O 0.5041(10) 0.5291(10) 0.6097(9) 0.051(4) Uani 1 1 d . . .
O2W O 0.5576(13) 1.2133(11) 1.0426(12) 0.093(6) Uani 1 1 d . . .
O3W O 0.6496(13) 0.4891(12) 0.7004(11) 0.092(6) Uani 1 1 d . . .
O4W O 0.6351(15) 0.6474(15) 0.5577(12) 0.045(5) Uani 0.67 1 d P . .
O5W O 0.3538(16) 1.1632(15) 0.8265(14) 0.058(6) Uani 0.67 1 d P . .
O6W O 0.3733(18) 0.6044(16) 0.5665(18) 0.078(7) Uani 0.67 1 d P . .
O7W O 0.466(2) 1.010(2) 0.8328(19) 0.059(8) Uiso 0.50 1 d P . .
O8W O 0.5381(14) 1.3057(11) 0.7253(10) 0.105(7) Uani 1 1 d . . .
O9W O 0.693(4) 0.607(4) 0.573(4) 0.081(15) Uiso 0.33 1 d P . .
O10W O 0.485(3) 0.799(3) 0.755(2) 0.041(9) Uiso 0.33 1 d P . .
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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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
W12 W11 W13 59.89(2) . . ?
S11 W11 W12 55.37(9) . . ?
S11 W11 W13 55.02(8) . . ?
S11 W11 S12 109.79(12) . . ?
S11 W11 S13 85.43(12) . . ?
S11 W11 S14 110.62(12) . . ?
S11 W11 S15 87.28(11) . . ?
S12 W11 W12 96.23(9) . . ?
S12 W11 W13 55.41(9) . . ?
S12 W11 S13 49.41(13) . . ?
S12 W11 S14 83.91(12) . . ?
S12 W11 S15 133.09(13) . . ?
S13 W11 W12 117.02(9) . . ?
S13 W11 W13 57.23(8) . . ?
S13 W11 S15 172.63(12) . . ?
S14 W11 W12 55.66(8) . . ?
S14 W11 W13 95.42(8) . . ?
S14 W11 S13 133.09(12) . . ?
S14 W11 S15 49.32(11) . . ?
S15 W11 W12 57.35(8) . . ?
S15 W11 W13 117.22(8) . . ?
O111 W11 W12 140.5(3) . . ?
O111 W11 W13 139.5(2) . . ?
O111 W11 S11 159.1(3) . . ?
O111 W11 S12 84.6(3) . . ?
O111 W11 S13 93.4(3) . . ?
O111 W11 S14 85.3(3) . . ?
O111 W11 S15 93.8(3) . . ?
O121 W11 W12 123.6(3) . . ?
O121 W11 W13 125.9(3) . . ?
O121 W11 S11 82.4(3) . . ?
O121 W11 S12 135.5(3) . . ?
O121 W11 S13 91.4(3) . . ?
O121 W11 S14 133.1(3) . . ?
O121 W11 S15 88.7(3) . . ?
O121 W11 O111 76.7(4) . . ?
W11 W12 W13 60.40(2) . . ?
S11 W12 W11 55.46(8) . . ?
S11 W12 W13 55.25(8) . . ?
S11 W12 S14 111.28(12) . . ?
S11 W12 S15 87.43(12) . . ?
S11 W12 S16 110.28(12) . . ?
S11 W12 S17 85.68(11) . . ?
S14 W12 W11 56.23(9) . . ?
S14 W12 W13 96.17(8) . . ?
S14 W12 S15 49.53(11) . . ?
S14 W12 S16 84.69(11) . . ?
S14 W12 S17 133.92(11) . . ?
S15 W12 W11 57.50(8) . . ?
S15 W12 W13 117.87(8) . . ?
S16 W12 W11 97.44(9) . . ?
S16 W12 W13 55.79(9) . . ?
S16 W12 S15 134.10(12) . . ?
S16 W12 S17 49.39(11) . . ?
S17 W12 W11 118.07(8) . . ?
S17 W12 W13 57.81(8) . . ?
S17 W12 S15 173.11(12) . . ?
O131 W12 W11 138.0(2) . . ?
O131 W12 W13 141.9(2) . . ?
O131 W12 S11 158.6(2) . . ?
O131 W12 S14 82.7(3) . . ?
O131 W12 S15 90.3(2) . . ?
O131 W12 S16 86.3(2) . . ?
O131 W12 S17 96.0(2) . . ?
O141 W12 W11 125.3(2) . . ?
O141 W12 W13 125.1(3) . . ?
O141 W12 S11 82.9(3) . . ?
O141 W12 S14 134.5(2) . . ?
O141 W12 S15 90.5(2) . . ?
O141 W12 S16 132.3(2) . . ?
O141 W12 S17 88.5(2) . . ?
O141 W12 O131 75.8(3) . . ?
W12 W13 W11 59.71(2) . . ?
S11 W13 W11 55.21(8) . . ?
S11 W13 W12 55.34(9) . . ?
S11 W13 S12 110.09(12) . . ?
S11 W13 S13 85.35(12) . . ?
S11 W13 S16 110.49(11) . . ?
S11 W13 S17 85.21(11) . . ?
S12 W13 W11 55.53(8) . . ?
S12 W13 W12 96.18(9) . . ?
S12 W13 S13 49.34(13) . . ?
S12 W13 S16 85.88(13) . . ?
S12 W13 S17 134.66(13) . . ?
S13 W13 W11 56.92(8) . . ?
S13 W13 W12 116.53(8) . . ?
S13 W13 S17 170.54(11) . . ?
S16 W13 W11 97.02(8) . . ?
S16 W13 W12 55.91(8) . . ?
S16 W13 S13 134.98(12) . . ?
S16 W13 S17 49.15(11) . . ?
S17 W13 W11 116.53(8) . . ?
S17 W13 W12 56.95(8) . . ?
O151 W13 W11 139.9(2) . . ?
O151 W13 W12 139.8(3) . . ?
O151 W13 S11 159.2(3) . . ?
O151 W13 S12 84.8(2) . . ?
O151 W13 S13 94.5(3) . . ?
O151 W13 S16 84.2(3) . . ?
O151 W13 S17 94.5(3) . . ?
O161 W13 W11 126.7(2) . . ?
O161 W13 W12 126.8(2) . . ?
O161 W13 S11 84.6(2) . . ?
O161 W13 S12 132.8(2) . . ?
O161 W13 S13 89.9(2) . . ?
O161 W13 S16 132.0(2) . . ?
O161 W13 S17 89.7(2) . . ?
O161 W13 O151 74.6(3) . . ?
W23 W21 W22 60.03(2) . . ?
S21 W21 W22 55.20(8) . . ?
S21 W21 W23 55.37(8) . . ?
S21 W21 S22 110.58(12) . . ?
S21 W21 S23 86.28(12) . . ?
S21 W21 S26 110.53(13) . . ?
S21 W21 S27 85.72(11) . . ?
S22 W21 W22 55.95(9) . . ?
S22 W21 W23 96.35(10) . . ?
S22 W21 S23 49.48(12) . . ?
S22 W21 S27 133.95(12) . . ?
S23 W21 W22 57.48(9) . . ?
S23 W21 W23 117.45(10) . . ?
S23 W21 S27 172.00(12) . . ?
S26 W21 W22 96.74(9) . . ?
S26 W21 W23 55.80(9) . . ?
S26 W21 S22 84.87(12) . . ?
S26 W21 S23 134.17(12) . . ?
S26 W21 S27 49.33(11) . . ?
S27 W21 W22 116.96(9) . . ?
S27 W21 W23 57.04(9) . . ?
O211 W21 W22 126.5(2) . . ?
O211 W21 W23 125.2(3) . . ?
O211 W21 S21 83.7(3) . . ?
O211 W21 S22 134.4(3) . . ?
O211 W21 S23 90.8(3) . . ?
O211 W21 S26 131.9(3) . . ?
O211 W21 S27 88.6(3) . . ?
O211 W21 O221 75.7(4) . . ?
O221 W21 W22 139.8(3) . . ?
O221 W21 W23 139.7(3) . . ?
O221 W21 S21 159.4(3) . . ?
O221 W21 S22 84.3(3) . . ?
O221 W21 S23 93.5(3) . . ?
O221 W21 S26 84.3(3) . . ?
O221 W21 S27 94.1(3) . . ?
W23 W22 W21 59.93(2) . . ?
S21 W22 W21 55.37(8) . . ?
S21 W22 W23 55.37(8) . . ?
S21 W22 S22 110.73(12) . . ?
S21 W22 S23 86.05(12) . . ?
S21 W22 S24 110.25(12) . . ?
S21 W22 S25 85.54(12) . . ?
S22 W22 W21 55.93(9) . . ?
S22 W22 W23 96.27(9) . . ?
S22 W22 S23 49.30(12) . . ?
S22 W22 S25 134.16(12) . . ?
S23 W22 W21 56.95(9) . . ?
S23 W22 W23 116.82(9) . . ?
S24 W22 W21 96.57(8) . . ?
S24 W22 W23 55.56(8) . . ?
S24 W22 S22 84.98(12) . . ?
S24 W22 S23 134.03(12) . . ?
S24 W22 S25 49.40(11) . . ?
S25 W22 W21 117.05(8) . . ?
S25 W22 W23 57.24(8) . . ?
S25 W22 S23 171.56(12) . . ?
O231 W22 W21 126.5(2) . . ?
O231 W22 W23 124.6(3) . . ?
O231 W22 S21 83.2(2) . . ?
O231 W22 S22 135.0(3) . . ?
O231 W22 S23 91.7(3) . . ?
O231 W22 S24 131.6(3) . . ?
O231 W22 S25 87.9(3) . . ?
O231 W22 O241 75.2(3) . . ?
O241 W22 W21 141.4(3) . . ?
O241 W22 W23 139.1(3) . . ?
O241 W22 S21 158.4(2) . . ?
O241 W22 S22 85.8(3) . . ?
O241 W22 S23 95.3(3) . . ?
O241 W22 S24 84.2(3) . . ?
O241 W22 S25 92.7(3) . . ?
W21 W23 W22 60.05(2) . . ?
S21 W23 W21 55.38(9) . . ?
S21 W23 W22 55.21(8) . . ?
S21 W23 S24 110.61(11) . . ?
S21 W23 S25 85.34(11) . . ?
S21 W23 S26 110.64(12) . . ?
S21 W23 S27 85.95(11) . . ?
S24 W23 W21 97.02(9) . . ?
S24 W23 W22 56.09(8) . . ?
S24 W23 S25 49.50(11) . . ?
S24 W23 S26 85.58(12) . . ?
S24 W23 S27 134.86(12) . . ?
S25 W23 W21 117.00(9) . . ?
S25 W23 W22 57.07(9) . . ?
S26 W23 W21 55.90(9) . . ?
S26 W23 W22 96.82(9) . . ?
S26 W23 S25 134.80(12) . . ?
S26 W23 S27 49.48(11) . . ?
S27 W23 W21 57.40(9) . . ?
S27 W23 W22 117.34(9) . . ?
S27 W23 S25 171.29(11) . . ?
O251 W23 W21 128.4(2) . . ?
O251 W23 W22 126.6(2) . . ?
O251 W23 S21 85.8(3) . . ?
O251 W23 S24 130.5(3) . . ?
O251 W23 S25 88.2(3) . . ?
O251 W23 S26 133.3(3) . . ?
O251 W23 S27 91.0(3) . . ?
O251 W23 O261 75.4(4) . . ?
O261 W23 W21 137.4(3) . . ?
O261 W23 W22 139.8(2) . . ?
O261 W23 S21 161.0(3) . . ?
O261 W23 S24 83.8(3) . . ?
O261 W23 S25 95.8(3) . . ?
O261 W23 S26 81.9(3) . . ?
O261 W23 S27 92.3(3) . . ?
W11 S11 K2 146.3(2) . . ?
W12 S11 W11 69.17(10) . . ?
W12 S11 K2 96.3(2) . . ?
W13 S11 W11 69.77(9) . . ?
W13 S11 W12 69.41(10) . . ?
W13 S11 K2 135.0(2) . . ?
W13 S12 W11 69.05(9) . . ?
S13 S12 W11 67.75(14) . . ?
S13 S12 W13 68.10(15) . . ?
W11 S13 W13 65.85(9) . . ?
S12 S13 W11 62.84(13) . . ?
S12 S13 W13 62.57(14) . . ?
W12 S14 W11 68.11(10) . . ?
S15 S14 W11 67.63(14) . . ?
S15 S14 W12 67.84(14) . . ?
W12 S15 W11 65.15(8) . . ?
S14 S15 W11 63.04(13) . . ?
S14 S15 W12 62.64(13) . . ?
W13 S16 W12 68.31(10) . . ?
S17 S16 W12 67.49(13) . . ?
S17 S16 W13 68.31(15) . . ?
W12 S17 W13 65.24(8) . . ?
S16 S17 W12 63.12(13) . . ?
S16 S17 W13 62.54(13) . . ?
W21 S21 K2 91.78(18) . . ?
W22 S21 W21 69.43(9) . . ?
W22 S21 W23 69.42(9) . . ?
W22 S21 K2 133.2(2) . . ?
W23 S21 W21 69.25(9) . . ?
W23 S21 K2 144.3(2) . . ?
W21 S22 W22 68.12(9) . . ?
W21 S22 K1 105.50(19) . 2_787 ?
W22 S22 K1 152.0(2) . 2_787 ?
S23 S22 W21 67.18(14) . . ?
S23 S22 W22 67.64(15) . . ?
S23 S22 K1 136.8(3) . 2_787 ?
W21 S23 W22 65.56(10) . . ?
S22 S23 W21 63.34(14) . . ?
S22 S23 W22 63.06(15) . . ?
W23 S24 W22 68.35(9) . . ?
S25 S24 W22 67.23(14) . . ?
S25 S24 W23 67.68(13) . . ?
W22 S25 W23 65.69(9) . . ?
S24 S25 W22 63.36(14) . . ?
S24 S25 W23 62.82(13) . . ?
W23 S26 W21 68.30(9) . . ?
S27 S26 W21 67.68(14) . . ?
S27 S26 W23 67.42(14) . . ?
W23 S27 W21 65.56(9) . . ?
S26 S27 W21 62.99(14) . . ?
S26 S27 W23 63.10(14) . . ?
O111 C11 C12 113.3(12) . . ?
O112 C11 C12 121.1(14) . . ?
O112 C11 O111 125.5(15) . . ?
O121 C12 C11 115.0(13) . . ?
O122 C12 C11 122.9(14) . . ?
O122 C12 O121 122.1(15) . . ?
C14 C13 K2 75.8(7) . 2_776 ?
O131 C13 C14 115.4(11) . . ?
O131 C13 K2 103.5(8) . 2_776 ?
O132 C13 C14 119.5(11) . . ?
O132 C13 O131 125.1(13) . . ?
O132 C13 K2 92.1(8) . 2_776 ?
C13 C14 K2 75.2(7) . 2_776 ?
O141 C14 C13 113.2(10) . . ?
O141 C14 K2 108.4(8) . 2_776 ?
O142 C14 C13 122.7(12) . . ?
O142 C14 O141 124.1(12) . . ?
O142 C14 K2 84.8(8) . 2_776 ?
O151 C15 C16 112.4(12) . . ?
O152 C15 C16 121.0(13) . . ?
O152 C15 O151 126.6(13) . . ?
O161 C16 C15 114.2(12) . . ?
O162 C16 C15 122.2(12) . . ?
O162 C16 O161 123.3(13) . . ?
C22 C21 K2 159.6(10) . . ?
O211 C21 C22 113.4(13) . . ?
O211 C21 K2 49.2(6) . . ?
O212 C21 C22 122.7(14) . . ?
O212 C21 O211 123.9(14) . . ?
O212 C21 K2 75.8(9) . . ?
O221 C22 C21 113.0(13) . . ?
O222 C22 C21 121.3(14) . . ?
O222 C22 O221 125.5(13) . . ?
O231 C23 C24 113.7(12) . . ?
O232 C23 C24 120.3(13) . . ?
O232 C23 O231 125.9(14) . . ?
O241 C24 C23 113.0(12) . . ?
O242 C24 C23 120.8(12) . . ?
O242 C24 O241 126.1(13) . . ?
O251 C25 C26 114.2(12) . . ?
O252 C25 C26 121.0(12) . . ?
O252 C25 O251 124.8(12) . . ?
O261 C26 C25 113.5(11) . . ?
O262 C26 C25 120.8(14) . . ?
O262 C26 O261 125.6(12) . . ?
C11 O111 W11 117.0(9) . . ?
C11 O112 K1 114.3(10) . 2_777 ?
C12 O121 W11 117.5(9) . . ?
C13 O131 W12 116.2(9) . . ?
C13 O132 Th1 168.5(9) . . ?
C13 O132 K2 66.3(8) . 2_776 ?
Th1 O132 K2 105.4(3) . 2_776 ?
W12 O141 K2 126.1(4) . . ?
C14 O141 W12 118.7(8) . . ?
C14 O141 K2 115.1(8) . . ?
C14 O142 K2 73.1(8) . 2_776 ?
C15 O151 W13 120.1(9) . . ?
C16 O161 W13 118.7(8) . . ?
W21 O211 K2 130.0(4) . . ?
C21 O211 W21 119.6(8) . . ?
C21 O211 K2 109.8(8) . . ?
C21 O212 K2 84.3(9) . . ?
C22 O221 W21 118.1(8) . . ?
C23 O231 W22 118.6(8) . . ?
C24 O241 W22 118.0(9) . . ?
C25 O251 W23 117.7(8) . . ?
C25 O252 Th1 141.6(9) . . ?
C25 O252 K1 101.0(8) . . ?
Th1 O252 K1 113.0(4) . . ?
C26 O261 W23 118.9(8) . . ?
C26 O262 K1 121.7(9) . . ?
O132 Th1 O252 96.3(3) . . ?
O132 Th1 Th1 147.1(2) . 2_676 ?
O132 Th1 O1 77.3(3) . . ?
O132 Th1 O2 139.7(3) . . ?
O132 Th1 O3 68.0(3) . . ?
O132 Th1 O5 69.7(3) . . ?
O252 Th1 Th1 100.8(2) . 2_676 ?
O252 Th1 O5 66.8(3) . . ?
O1 Th1 O252 137.7(3) . . ?
O1 Th1 Th1 106.8(2) . 2_676 ?
O1 Th1 O3 78.5(4) . . ?
O1 Th1 O5 72.0(3) . . ?
O2 Th1 O252 72.7(3) . . ?
O2 Th1 Th1 72.8(3) . 2_676 ?
O2 Th1 O1 85.4(4) . . ?
O2 Th1 O3 143.4(4) . . ?
O2 Th1 O5 70.3(3) . . ?
O3 Th1 O252 138.2(4) . . ?
O3 Th1 Th1 80.6(2) . 2_676 ?
O3 Th1 O5 132.4(3) . . ?
O4 Th1 O132 68.0(3) . . ?
O4 Th1 O252 72.0(3) . . ?
O4 Th1 Th1 90.8(2) . 2_676 ?
O4 Th1 O1 137.3(4) . . ?
O4 Th1 O2 137.2(3) . . ?
O4 Th1 O3 66.2(4) . . ?
O4 Th1 O5 115.4(3) . . ?
O5 Th1 Th1 143.1(2) . 2_676 ?
O6 Th1 O132 133.0(3) . . ?
O6 Th1 O132 137.2(3) 2_676 . ?
O6 Th1 O252 129.5(3) . . ?
O6 Th1 O252 71.3(3) 2_676 . ?
O6 Th1 Th1 32.4(2) . 2_676 ?
O6 Th1 Th1 32.4(2) 2_676 2_676 ?
O6 Th1 O1 74.6(3) . . ?
O6 Th1 O1 138.9(3) 2_676 . ?
O6 Th1 O2 74.1(3) . . ?
O6 Th1 O2 77.1(4) 2_676 . ?
O6 Th1 O3 70.0(3) . . ?
O6 Th1 O3 93.9(3) 2_676 . ?
O6 Th1 O4 112.2(3) . . ?
O6 Th1 O4 69.3(3) 2_676 . ?
O6 Th1 O5 132.4(3) . . ?
O6 Th1 O5 132.6(3) 2_676 . ?
O6 Th1 O6 64.9(4) . 2_676 ?
Th1 O2 K1 120.8(4) . . ?
Th1 O3 K2 124.5(5) . 2_776 ?
Th1 O6 Th1 115.1(3) . 2_676 ?
O112 K1 S22 114.0(3) 2_777 2_787 ?
O112 K1 O252 55.2(3) 2_777 . ?
O112 K1 O2 80.7(4) 2_777 . ?
O252 K1 S22 103.4(3) . 2_787 ?
O262 K1 S22 53.7(2) . 2_787 ?
O262 K1 O112 71.6(4) . 2_777 ?
O262 K1 O252 52.3(3) . . ?
O262 K1 O2 103.5(4) . . ?
O262 K1 O8W 63.9(5) . . ?
O2 K1 S22 140.3(4) . 2_787 ?
O2 K1 O252 53.2(3) . . ?
O2W K1 S22 98.3(5) . 2_787 ?
O2W K1 O112 79.8(5) . 2_777 ?
O2W K1 O252 134.8(5) . . ?
O2W K1 O262 121.5(5) . . ?
O2W K1 O2 121.0(5) . . ?
O2W K1 O5W 83.8(6) . . ?
O2W K1 O7W 75.5(7) . . ?
O2W K1 O8W 152.3(7) . . ?
O5W K1 S22 100.2(5) . 2_787 ?
O5W K1 O112 143.8(6) . 2_777 ?
O5W K1 O252 129.3(6) . . ?
O5W K1 O262 143.3(5) . . ?
O5W K1 O2 80.5(5) . . ?
O5W K1 O8W 81.5(6) . . ?
O7W K1 S22 168.7(7) . 2_787 ?
O7W K1 O112 74.6(7) . 2_777 ?
O7W K1 O252 87.4(7) . . ?
O7W K1 O262 137.6(7) . . ?
O7W K1 O2 45.7(6) . . ?
O7W K1 O5W 70.1(7) . . ?
O7W K1 O8W 120.5(7) . . ?
O8W K1 S22 61.7(3) . 2_787 ?
O8W K1 O112 124.7(6) . 2_777 ?
O8W K1 O252 71.7(5) . . ?
O8W K1 O2 79.4(4) . . ?
S11 K2 S21 87.6(2) . . ?
C13 K2 S11 116.5(4) 2_776 . ?
C13 K2 S21 141.1(4) 2_776 . ?
C13 K2 C14 29.0(3) 2_776 2_776 ?
C13 K2 C21 96.9(4) 2_776 . ?
C13 K2 O132 21.5(3) 2_776 2_776 ?
C13 K2 O142 45.3(3) 2_776 2_776 ?
C13 K2 O212 79.0(4) 2_776 . ?
C13 K2 O5W 152.7(6) 2_776 1_655 ?
C14 K2 S11 98.0(3) 2_776 . ?
C14 K2 S21 124.6(4) 2_776 . ?
C14 K2 C21 118.8(5) 2_776 . ?
C14 K2 O132 43.5(3) 2_776 2_776 ?
C14 K2 O142 22.1(3) 2_776 2_776 ?
C14 K2 O212 104.3(4) 2_776 . ?
C14 K2 O5W 156.9(5) 2_776 1_655 ?
C21 K2 S11 143.1(4) . . ?
C21 K2 S21 74.3(3) . . ?
O132 K2 S11 106.1(3) 2_776 . ?
O132 K2 S21 162.2(4) 2_776 . ?
O132 K2 C21 99.5(4) 2_776 . ?
O132 K2 O212 79.6(3) 2_776 . ?
O141 K2 S11 53.9(2) . . ?
O141 K2 S21 61.8(3) . . ?
O141 K2 C13 106.7(5) . 2_776 ?
O141 K2 C14 77.7(4) . 2_776 ?
O141 K2 C21 133.0(4) . . ?
O141 K2 O132 117.2(4) . 2_776 ?
O141 K2 O142 66.5(3) . 2_776 ?
O141 K2 O212 148.2(4) . . ?
O141 K2 O5W 92.5(5) . 1_655 ?
O142 K2 S11 76.0(2) 2_776 . ?
O142 K2 S21 125.2(4) 2_776 . ?
O142 K2 C21 140.6(5) 2_776 . ?
O142 K2 O132 50.6(3) 2_776 2_776 ?
O142 K2 O212 124.1(4) 2_776 . ?
O211 K2 S11 130.3(4) . . ?
O211 K2 S21 53.2(3) . . ?
O211 K2 C13 113.2(4) . 2_776 ?
O211 K2 C14 128.2(5) . 2_776 ?
O211 K2 C21 21.0(3) . . ?
O211 K2 O132 119.6(4) . 2_776 ?
O211 K2 O141 113.2(4) . . ?
O211 K2 O142 149.4(5) . 2_776 ?
O211 K2 O212 40.8(3) . . ?
O211 K2 O5W 74.9(5) . 1_655 ?
O212 K2 S11 151.7(4) . . ?
O212 K2 S21 93.7(3) . . ?
O212 K2 C21 20.0(3) . . ?
O3 K2 S11 84.3(4) 2_776 . ?
O3 K2 S21 141.1(5) 2_776 . ?
O3 K2 C13 74.8(4) 2_776 2_776 ?
O3 K2 C14 94.2(4) 2_776 2_776 ?
O3 K2 C21 90.0(5) 2_776 . ?
O3 K2 O132 53.7(3) 2_776 2_776 ?
O3 K2 O141 134.9(5) 2_776 . ?
O3 K2 O142 89.4(4) 2_776 2_776 ?
O3 K2 O211 106.7(5) 2_776 . ?
O3 K2 O212 76.9(4) 2_776 . ?
O3 K2 O5W 77.9(5) 2_776 1_655 ?
O5W K2 S11 59.9(4) 1_655 . ?
O5W K2 S21 65.3(4) 1_655 . ?
O5W K2 C21 83.2(5) 1_655 . ?
O5W K2 O132 131.3(5) 1_655 2_776 ?
O5W K2 O142 134.9(5) 1_655 2_776 ?
O5W K2 O212 95.1(5) 1_655 . ?
K1 O5W K2 122.4(7) . 1_455 ?
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
W11 W12 2.6932(8) . ?
W11 W13 2.7121(8) . ?
W11 S11 2.374(3) . ?
W11 S12 2.394(3) . ?
W11 S13 2.491(4) . ?
W11 S14 2.413(4) . ?
W11 S15 2.503(3) . ?
W11 O111 2.116(9) . ?
W11 O121 2.081(10) . ?
W12 W13 2.6982(8) . ?
W12 S11 2.371(4) . ?
W12 S14 2.396(3) . ?
W12 S15 2.499(3) . ?
W12 S16 2.405(3) . ?
W12 S17 2.491(3) . ?
W12 O131 2.141(9) . ?
W12 O141 2.075(8) . ?
W13 S11 2.368(3) . ?
W13 S12 2.391(4) . ?
W13 S13 2.499(4) . ?
W13 S16 2.401(4) . ?
W13 S17 2.515(3) . ?
W13 O151 2.108(8) . ?
W13 O161 2.102(9) . ?
W21 W22 2.7044(8) . ?
W21 W23 2.7012(9) . ?
W21 S21 2.377(3) . ?
W21 S22 2.414(4) . ?
W21 S23 2.490(4) . ?
W21 S26 2.407(3) . ?
W21 S27 2.500(4) . ?
W21 O211 2.080(9) . ?
W21 O221 2.136(10) . ?
W22 W23 2.7039(8) . ?
W22 S21 2.372(3) . ?
W22 S22 2.415(4) . ?
W22 S23 2.505(4) . ?
W22 S24 2.414(3) . ?
W22 S25 2.490(4) . ?
W22 O231 2.073(8) . ?
W22 O241 2.139(9) . ?
W23 S21 2.377(3) . ?
W23 S24 2.399(3) . ?
W23 S25 2.495(3) . ?
W23 S26 2.405(4) . ?
W23 S27 2.490(3) . ?
W23 O251 2.098(9) . ?
W23 O261 2.101(9) . ?
S11 K2 3.510(10) . ?
S12 S13 2.043(5) . ?
S14 S15 2.053(5) . ?
S16 S17 2.047(5) . ?
S21 K2 3.647(11) . ?
S22 S23 2.054(5) . ?
S22 K1 3.749(10) 2_787 ?
S24 S25 2.051(5) . ?
S26 S27 2.050(5) . ?
C11 C12 1.52(2) . ?
C11 O111 1.320(17) . ?
C11 O112 1.189(16) . ?
C12 O121 1.318(17) . ?
C12 O122 1.225(17) . ?
C13 C14 1.531(17) . ?
C13 O131 1.271(14) . ?
C13 O132 1.225(15) . ?
C13 K2 3.055(17) 2_776 ?
C14 O141 1.304(15) . ?
C14 O142 1.206(14) . ?
C14 K2 3.064(17) 2_776 ?
C15 C16 1.531(19) . ?
C15 O151 1.285(16) . ?
C15 O152 1.214(15) . ?
C16 O161 1.295(15) . ?
C16 O162 1.216(16) . ?
C21 C22 1.55(2) . ?
C21 O211 1.319(17) . ?
C21 O212 1.186(17) . ?
C21 K2 3.458(17) . ?
C22 O221 1.315(17) . ?
C22 O222 1.172(16) . ?
C23 C24 1.548(19) . ?
C23 O231 1.288(16) . ?
C23 O232 1.220(16) . ?
C24 O241 1.273(15) . ?
C24 O242 1.218(15) . ?
C25 C26 1.523(17) . ?
C25 O251 1.300(16) . ?
C25 O252 1.233(15) . ?
C26 O261 1.281(16) . ?
C26 O262 1.226(16) . ?
O112 K1 2.899(13) 2_777 ?
O132 Th1 2.464(9) . ?
O132 K2 3.333(14) 2_776 ?
O141 K2 2.895(14) . ?
O142 K2 3.189(14) 2_776 ?
O211 K2 2.781(12) . ?
O212 K2 3.368(14) . ?
O252 Th1 2.528(9) . ?
O252 K1 3.425(14) . ?
O262 K1 2.751(13) . ?
Th1 Th1 3.9642(10) 2_676 ?
Th1 O1 2.510(10) . ?
Th1 O2 2.501(11) . ?
Th1 O3 2.521(10) . ?
Th1 O4 2.445(10) . ?
Th1 O5 2.533(9) . ?
Th1 O6 2.349(9) . ?
Th1 O6 2.349(9) 2_676 ?
O2 K1 3.221(16) . ?
O3 K2 2.724(15) 2_776 ?
O6 Th1 2.349(9) 2_676 ?
K1 S22 3.749(10) 2_787 ?
K1 O112 2.899(13) 2_777 ?
K1 O2W 2.55(2) . ?
K1 O5W 2.71(2) . ?
K1 O7W 2.70(3) . ?
K1 O8W 2.835(17) . ?
K2 C13 3.055(17) 2_776 ?
K2 C14 3.064(17) 2_776 ?
K2 O132 3.333(14) 2_776 ?
K2 O142 3.189(14) 2_776 ?
K2 O3 2.724(15) 2_776 ?
K2 O5W 3.18(2) 1_655 ?
O4W O9W 1.16(5) . ?
O5W K2 3.18(2) 1_455 ?
