#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:32:36 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178953 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/82/4118273.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_4118273
loop_
_publ_author_name
'HongYing Zang'
'Haralampos N. Miras'
'Jun Yan'
'De-Liang Long'
'Leroy Cronin'
_publ_section_title
;
 Assembly and Autochirogenesis of a Chiral Inorganic Polythioanion
 Möbius Strip via Symmetry Breaking
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11376
_journal_page_last               11379
_journal_paper_doi               10.1021/ja304371j
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C4 H16 K4 Mo10 O39 S8'
_chemical_formula_weight         2076.59
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 133.274(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.3076(6)
_cell_length_b                   11.5924(4)
_cell_length_c                   20.8450(10)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      0.715
_cell_measurement_theta_min      0.453
_cell_volume                     2517.2(2)
_computing_cell_refinement
;        
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;        
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 104383
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω & π 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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10814
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.161
_exptl_absorpt_correction_T_max  0.7428
_exptl_absorpt_correction_T_min  0.5054
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.718
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(5)
_refine_ls_extinction_coef       0.00041(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         7330
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0349
_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)+(0.0068P)²+12.8008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                7119
_reflns_number_total             7330
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja304371j_si_005.cif
_cod_data_source_block           pc
_cod_original_cell_volume        2517.23(18)
_cod_database_code               4118273
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
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
Mo1 Mo -0.28613(8) -0.76348(7) -0.40679(5) 0.01154(19) Uani 1 1 d
Mo2 Mo 0.29312(8) -0.73772(7) 0.08971(5) 0.01081(19) Uani 1 1 d
Mo3 Mo 0.36543(7) -0.73001(7) -0.24812(5) 0.00968(18) Uani 1 1 d
Mo4 Mo -0.22307(8) -0.75933(7) -0.24553(5) 0.01079(19) Uani 1 1 d
Mo5 Mo 0.10653(8) -0.74351(7) -0.40994(5) 0.01120(19) Uani 1 1 d
Mo6 Mo 0.52321(8) -0.73604(7) 0.08988(5) 0.01121(19) Uani 1 1 d
Mo7 Mo 0.54657(8) -0.73132(7) -0.03442(5) 0.01048(19) Uani 1 1 d
Mo8 Mo 0.02284(8) -0.74337(7) -0.03175(5) 0.01112(19) Uani 1 1 d
Mo9 Mo -0.14947(8) -0.56103(7) -0.46080(6) 0.0113(2) Uani 1 1 d
Mo10 Mo -0.11139(8) -0.95057(7) -0.43597(6) 0.0119(2) Uani 1 1 d
S1 S 0.1603(2) -0.8985(2) 0.02108(16) 0.0155(5) Uani 1 1 d
S2 S 0.1526(2) -0.5852(2) 0.00891(15) 0.0138(5) Uani 1 1 d
S3 S 0.5179(2) -0.8920(2) 0.01682(16) 0.0148(5) Uani 1 1 d
S4 S 0.5011(2) -0.5794(2) 0.01152(15) 0.0146(5) Uani 1 1 d
S5 S 0.2144(2) -0.5848(2) -0.32009(16) 0.0144(5) Uani 1 1 d
S6 S 0.2418(2) -0.8939(2) -0.31780(16) 0.0151(5) Uani 1 1 d
S7 S -0.2421(2) -0.6036(2) -0.32299(17) 0.0148(5) Uani 1 1 d
S8 S -0.2124(2) -0.9150(2) -0.30962(16) 0.0161(6) Uani 1 1 d
O1 O 0.3139(7) -0.7453(6) -0.1635(5) 0.0133(14) Uani 1 1 d
O2 O 0.3013(6) -0.7451(5) -0.0179(4) 0.0094(14) Uani 1 1 d
O3 O -0.0026(7) -0.7468(6) -0.1608(5) 0.0130(14) Uani 1 1 d
O4 O -0.0034(8) -0.7470(6) -0.3191(5) 0.0242(18) Uani 1 1 d
O5 O -0.1262(6) -0.8538(6) -0.1284(4) 0.0123(14) Uani 1 1 d
O6 O -0.1384(6) -0.6496(6) -0.1379(4) 0.0149(15) Uiso 1 1 d
O7 O -0.3708(6) -0.7726(6) -0.2833(5) 0.0168(16) Uani 1 1 d
O8 O 0.0004(7) -0.7342(6) 0.0377(4) 0.0167(16) Uani 1 1 d
O9 O 0.3294(7) -0.7297(6) 0.1857(5) 0.0210(17) Uani 1 1 d
O10 O 0.4437(6) -0.6316(5) 0.1253(4) 0.0122(14) Uiso 1 1 d
O11 O 0.4506(6) -0.8412(6) 0.1311(4) 0.0135(14) Uani 1 1 d
O12 O 0.6792(7) -0.7324(6) 0.1863(4) 0.0196(16) Uani 1 1 d
O13 O 0.7067(6) -0.7243(6) 0.0322(4) 0.0150(15) Uani 1 1 d
O14 O 0.4874(6) -0.6255(6) -0.1380(4) 0.0128(14) Uani 1 1 d
O15 O 0.5034(6) -0.8296(6) -0.1368(4) 0.0148(15) Uani 1 1 d
O16 O 0.4371(7) -0.7150(6) -0.2864(4) 0.0173(15) Uani 1 1 d
O17 O 0.1221(7) -0.7368(6) -0.4828(5) 0.0202(17) Uani 1 1 d
O18 O -0.0555(6) -0.6427(6) -0.4735(4) 0.0182(16) Uani 1 1 d
O19 O -0.0317(6) -0.8656(6) -0.4608(4) 0.0140(15) Uani 1 1 d
O20 O -0.2410(7) -0.4686(6) -0.5507(5) 0.0188(16) Uani 1 1 d
O21 O -0.2609(6) -0.6502(5) -0.4698(4) 0.0151(15) Uani 1 1 d
O22 O -0.2410(6) -0.8742(6) -0.4590(4) 0.0159(15) Uani 1 1 d
O23 O -0.4463(7) -0.7762(6) -0.4798(4) 0.0194(16) Uani 1 1 d
O24 O -0.1809(7) -1.0639(6) -0.5067(5) 0.0227(17) Uani 1 1 d
O25 O -0.0038(7) -1.0034(6) -0.3300(5) 0.0262(18) Uani 1 1 d
O26 O -0.1286(6) -1.0832(6) -0.1277(4) 0.0189(16) Uani 1 1 d
O27 O 0.5159(7) -1.0619(6) -0.1310(5) 0.0189(16) Uani 1 1 d
O28 O -0.0312(7) -1.2328(6) -0.3064(5) 0.0218(17) Uani 1 1 d
O29 O 0.4328(8) -0.4024(6) 0.0921(5) 0.0296(19) Uani 1 1 d
O30 O 0.6323(7) -0.8562(6) 0.3132(5) 0.0234(17) Uani 1 1 d
O31 O -0.1307(7) -0.4176(6) -0.1387(5) 0.0247(18) Uani 1 1 d
O32 O 0.4078(8) -1.0776(7) 0.1083(5) 0.030(2) Uani 1 1 d
O33 O -0.0541(6) -0.4822(5) -0.3649(4) 0.0158(15) Uani 1 1 d
O34 O 0.4436(8) -0.3912(6) -0.1438(6) 0.041(2) Uani 1 1 d
O35 O 0.2628(8) -0.1174(6) -0.2057(5) 0.0293(19) Uani 1 1 d
O36 O -0.3772(10) -0.6153(8) -0.6927(5) 0.054(3) Uani 1 1 d
O37 O 0.0904(8) -1.0394(7) -0.1536(5) 0.0295(19) Uani 1 1 d
O38 O 0.0294(8) -1.4597(7) -0.1991(5) 0.034(2) Uani 1 1 d
O39 O 0.2506(10) -1.3395(9) -0.0914(7) 0.071(4) Uani 1 1 d
C1 C 0.2225(10) -0.7460(8) -0.1667(6) 0.013(2) Uiso 1 1 d
C2 C 0.0768(10) -0.7464(8) -0.2385(6) 0.013(2) Uani 1 1 d
C3 C 0.0792(9) -0.7435(8) -0.1677(6) 0.010(2) Uani 1 1 d
C4 C 0.2159(10) -0.7441(8) -0.1018(7) 0.014(2) Uani 1 1 d
K1 K 0.3274(3) -1.1233(3) -0.05163(18) 0.0375(7) Uani 1 1 d
K2 K -0.0457(3) -1.2423(2) -0.18161(18) 0.0301(6) Uani 1 1 d
K3 K -0.2860(2) -0.74737(17) -0.10510(15) 0.0130(4) Uani 1 1 d
K4 K 0.1727(3) -0.3331(2) -0.27465(19) 0.0352(7) Uani 1 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 '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
O23 Mo1 O22 101.2(3) . .
O23 Mo1 O21 101.9(3) . .
O22 Mo1 O21 78.7(3) . .
O23 Mo1 S8 104.3(3) . .
O22 Mo1 S8 82.5(2) . .
O21 Mo1 S8 150.2(2) . .
O23 Mo1 S7 104.5(3) . .
O22 Mo1 S7 151.4(2) . .
O21 Mo1 S7 84.0(2) . .
S8 Mo1 S7 102.79(9) . .
O23 Mo1 Mo4 101.8(2) . .
O22 Mo1 Mo4 133.06(19) . .
O21 Mo1 Mo4 134.22(19) . .
S8 Mo1 Mo4 52.37(7) . .
S7 Mo1 Mo4 52.31(7) . .
O9 Mo2 O10 98.0(3) . .
O9 Mo2 O11 99.8(3) . .
O10 Mo2 O11 69.5(3) . .
O9 Mo2 S2 103.2(3) . .
O10 Mo2 S2 88.81(18) . .
O11 Mo2 S2 150.36(19) . .
O9 Mo2 S1 103.3(3) . .
O10 Mo2 S1 152.22(19) . .
O11 Mo2 S1 89.39(19) . .
S2 Mo2 S1 103.19(9) . .
O9 Mo2 O2 165.0(3) . .
O10 Mo2 O2 69.4(2) . .
O11 Mo2 O2 68.5(2) . .
S2 Mo2 O2 85.36(16) . .
S1 Mo2 O2 86.43(17) . .
O9 Mo2 Mo8 100.6(3) . .
O10 Mo2 Mo8 139.95(17) . .
O11 Mo2 Mo8 139.87(18) . .
S2 Mo2 Mo8 52.53(6) . .
S1 Mo2 Mo8 52.34(7) . .
O2 Mo2 Mo8 94.46(16) . .
O16 Mo3 O14 98.1(3) . .
O16 Mo3 O15 99.5(3) . .
O14 Mo3 O15 69.8(3) . .
O16 Mo3 S5 102.7(3) . .
O14 Mo3 S5 89.77(19) . .
O15 Mo3 S5 151.7(2) . .
O16 Mo3 S6 103.9(2) . .
O14 Mo3 S6 151.53(19) . .
O15 Mo3 S6 88.66(19) . .
S5 Mo3 S6 102.69(9) . .
O16 Mo3 O1 166.8(3) . .
O14 Mo3 O1 70.8(2) . .
O15 Mo3 O1 70.5(3) . .
S5 Mo3 O1 84.65(17) . .
S6 Mo3 O1 84.84(18) . .
O16 Mo3 Mo5 99.5(2) . .
O14 Mo3 Mo5 140.72(18) . .
O15 Mo3 Mo5 139.88(19) . .
S5 Mo3 Mo5 52.17(6) . .
S6 Mo3 Mo5 52.51(6) . .
O1 Mo3 Mo5 93.61(17) . .
O16 Mo3 K3 57.3(2) . 1_655
O14 Mo3 K3 59.16(18) . 1_655
O15 Mo3 K3 48.76(19) . 1_655
S5 Mo3 K3 135.72(7) . 1_655
S6 Mo3 K3 119.71(8) . 1_655
O1 Mo3 K3 109.84(18) . 1_655
Mo5 Mo3 K3 155.14(5) . 1_655
O7 Mo4 O6 100.1(3) . .
O7 Mo4 O5 96.4(3) . .
O6 Mo4 O5 68.7(3) . .
O7 Mo4 S7 103.7(2) . .
O6 Mo4 S7 88.75(19) . .
O5 Mo4 S7 152.20(19) . .
O7 Mo4 S8 102.6(2) . .
O6 Mo4 S8 150.88(19) . .
O5 Mo4 S8 90.70(19) . .
S7 Mo4 S8 103.23(9) . .
O7 Mo4 O3 166.5(3) . .
O6 Mo4 O3 70.3(2) . .
O5 Mo4 O3 71.4(2) . .
S7 Mo4 O3 86.05(18) . .
S8 Mo4 O3 83.98(17) . .
O7 Mo4 Mo1 99.7(2) . .
O6 Mo4 Mo1 139.78(18) . .
O5 Mo4 Mo1 142.25(18) . .
S7 Mo4 Mo1 52.57(7) . .
S8 Mo4 Mo1 52.55(7) . .
O3 Mo4 Mo1 93.72(17) . .
O7 Mo4 K3 56.7(2) . .
O6 Mo4 K3 52.49(19) . .
O5 Mo4 K3 53.96(18) . .
S7 Mo4 K3 124.18(8) . .
S8 Mo4 K3 130.63(8) . .
O3 Mo4 K3 110.08(18) . .
Mo1 Mo4 K3 156.03(5) . .
O17 Mo5 O19 104.1(3) . .
O17 Mo5 O18 100.3(3) . .
O19 Mo5 O18 78.3(3) . .
O17 Mo5 S5 105.5(2) . .
O19 Mo5 S5 147.9(2) . .
O18 Mo5 S5 84.4(2) . .
O17 Mo5 S6 103.4(3) . .
O19 Mo5 S6 82.5(2) . .
O18 Mo5 S6 152.5(2) . .
S5 Mo5 S6 102.32(9) . .
O17 Mo5 Mo3 101.5(3) . .
O19 Mo5 Mo3 131.99(18) . .
O18 Mo5 Mo3 135.13(19) . .
S5 Mo5 Mo3 52.15(6) . .
S6 Mo5 Mo3 52.17(6) . .
O12 Mo6 O10 99.1(3) . .
O12 Mo6 O11 98.4(3) . .
O10 Mo6 O11 70.0(3) . .
O12 Mo6 O2 165.2(3) . .
O10 Mo6 O2 69.9(2) . .
O11 Mo6 O2 69.0(2) . .
O12 Mo6 S4 104.5(2) . .
O10 Mo6 S4 87.19(18) . .
O11 Mo6 S4 149.99(18) . .
O2 Mo6 S4 85.27(17) . .
O12 Mo6 S3 102.8(3) . .
O10 Mo6 S3 152.76(18) . .
O11 Mo6 S3 90.73(19) . .
O2 Mo6 S3 85.54(17) . .
S4 Mo6 S3 102.72(9) . .
O12 Mo6 Mo7 101.5(2) . .
O10 Mo6 Mo7 137.64(17) . .
O11 Mo6 Mo7 140.99(18) . .
O2 Mo6 Mo7 93.26(17) . .
S4 Mo6 Mo7 51.97(7) . .
S3 Mo6 Mo7 52.32(7) . .
O13 Mo7 O14 100.5(3) . .
O13 Mo7 O15 98.7(3) . .
O14 Mo7 O15 69.0(3) . .
O13 Mo7 S4 103.5(2) . .
O14 Mo7 S4 87.20(19) . .
O15 Mo7 S4 150.03(19) . .
O13 Mo7 S3 103.3(2) . .
O14 Mo7 S3 150.70(19) . .
O15 Mo7 S3 90.61(19) . .
S4 Mo7 S3 103.47(9) . .
O13 Mo7 O1 164.2(3) . .
O14 Mo7 O1 67.9(2) . .
O15 Mo7 O1 67.6(2) . .
S4 Mo7 O1 87.08(16) . .
S3 Mo7 O1 85.24(17) . .
O13 Mo7 Mo6 101.2(2) . .
O14 Mo7 Mo6 137.54(18) . .
O15 Mo7 Mo6 141.35(19) . .
S4 Mo7 Mo6 52.37(7) . .
S3 Mo7 Mo6 52.69(7) . .
O1 Mo7 Mo6 94.57(16) . .
O13 Mo7 K3 54.8(2) . 1_655
O14 Mo7 K3 61.09(18) . 1_655
O15 Mo7 K3 50.78(19) . 1_655
S4 Mo7 K3 132.22(8) . 1_655
S3 Mo7 K3 121.88(8) . 1_655
O1 Mo7 K3 109.38(16) . 1_655
Mo6 Mo7 K3 155.36(5) . 1_655
O8 Mo8 O5 101.4(3) . .
O8 Mo8 O6 98.9(3) . .
O5 Mo8 O6 69.1(3) . .
O8 Mo8 S1 103.9(2) . .
O5 Mo8 S1 87.44(19) . .
O6 Mo8 S1 150.07(19) . .
O8 Mo8 S2 102.2(2) . .
O5 Mo8 S2 150.55(19) . .
O6 Mo8 S2 90.09(19) . .
S1 Mo8 S2 103.58(9) . .
O8 Mo8 O3 165.6(3) . .
O5 Mo8 O3 69.3(2) . .
O6 Mo8 O3 67.8(2) . .
S1 Mo8 O3 87.03(17) . .
S2 Mo8 O3 83.90(17) . .
O8 Mo8 Mo2 100.3(2) . .
O5 Mo8 Mo2 138.26(18) . .
O6 Mo8 Mo2 140.77(18) . .
S1 Mo8 Mo2 52.77(6) . .
S2 Mo8 Mo2 52.50(6) . .
O3 Mo8 Mo2 93.80(16) . .
O8 Mo8 K3 57.2(2) . .
O5 Mo8 K3 55.23(18) . .
O6 Mo8 K3 53.76(19) . .
S1 Mo8 K3 126.59(8) . .
S2 Mo8 K3 128.06(7) . .
O3 Mo8 K3 108.78(16) . .
Mo2 Mo8 K3 157.42(5) . .
O33 Mo9 O20 109.7(3) . .
O33 Mo9 O21 111.6(3) . .
O20 Mo9 O21 106.5(3) . .
O33 Mo9 O18 111.8(3) . .
O20 Mo9 O18 104.6(3) . .
O21 Mo9 O18 112.3(3) . .
O24 Mo10 O25 108.4(4) . .
O24 Mo10 O22 105.4(3) . .
O25 Mo10 O22 111.7(3) . .
O24 Mo10 O19 106.2(3) . .
O25 Mo10 O19 111.9(3) . .
O22 Mo10 O19 112.8(3) . .
Mo8 S1 Mo2 74.89(8) . .
Mo2 S2 Mo8 74.97(8) . .
Mo7 S3 Mo6 75.00(8) . .
Mo7 S3 K1 142.40(11) . .
Mo6 S3 K1 123.33(11) . .
Mo7 S4 Mo6 75.67(8) . .
Mo3 S5 Mo5 75.68(8) . .
Mo3 S5 K4 138.11(11) . .
Mo5 S5 K4 143.11(11) . .
Mo3 S6 Mo5 75.32(8) . .
Mo4 S7 Mo1 75.12(8) . .
Mo4 S8 Mo1 75.08(8) . .
C1 O1 Mo3 144.2(6) . .
C1 O1 Mo7 129.2(6) . .
Mo3 O1 Mo7 86.0(2) . .
C4 O2 Mo6 135.9(7) . .
C4 O2 Mo2 133.6(7) . .
Mo6 O2 Mo2 90.3(2) . .
C3 O3 Mo4 141.8(6) . .
C3 O3 Mo8 131.7(6) . .
Mo4 O3 Mo8 86.5(2) . .
Mo8 O5 Mo4 103.0(3) . .
Mo8 O5 K3 88.8(2) . .
Mo4 O5 K3 90.3(2) . .
Mo4 O6 Mo8 103.0(3) . .
Mo4 O6 K3 92.0(2) . .
Mo8 O6 K3 90.0(2) . .
Mo4 O7 K3 95.7(3) . .
Mo8 O8 K4 132.4(4) . 2_545
Mo8 O8 K3 94.6(3) . .
K4 O8 K3 131.3(3) 2_545 .
Mo2 O9 K4 131.8(4) . 2_545
Mo6 O10 Mo2 101.9(3) . .
Mo6 O11 Mo2 100.7(3) . .
Mo6 O12 K2 163.0(4) . 2_635
Mo7 O13 K3 97.4(3) . 1_655
Mo3 O14 Mo7 103.8(3) . .
Mo3 O14 K3 86.5(2) . 1_655
Mo7 O14 K3 83.4(2) . 1_655
Mo3 O15 Mo7 103.0(3) . .
Mo3 O15 K3 96.9(2) . 1_655
Mo7 O15 K3 93.2(2) . 1_655
Mo3 O16 K3 95.4(3) . 1_655
Mo5 O17 K2 138.9(4) . 2_534
Mo9 O18 Mo5 145.3(4) . .
Mo10 O19 Mo5 142.8(4) . .
Mo9 O20 K3 146.2(4) . 2_544
Mo9 O21 Mo1 146.2(4) . .
Mo10 O22 Mo1 143.9(4) . .
Mo1 O23 K1 155.0(4) . 2_434
Mo10 O24 K3 174.4(4) . 2_534
K2 O28 K4 120.5(3) . 1_545
Mo9 O33 K4 134.7(4) . .
K1 O35 K4 105.1(3) 1_565 .
K1 O37 K2 100.4(3) . .
K1 O39 K4 94.8(3) . 1_545
O1 C1 C4 133.8(10) . .
O1 C1 C2 136.3(9) . .
C4 C1 C2 89.8(8) . .
O1 C1 C3 177.9(8) . .
C4 C1 C3 44.4(6) . .
C2 C1 C3 45.4(5) . .
O4 C2 C3 137.9(11) . .
O4 C2 C1 135.6(10) . .
C3 C2 C1 86.4(8) . .
O3 C3 C4 130.7(9) . .
O3 C3 C2 136.9(9) . .
C4 C3 C2 92.3(8) . .
O3 C3 C1 174.3(8) . .
C4 C3 C1 44.2(6) . .
C2 C3 C1 48.1(6) . .
O2 C4 C1 133.0(10) . .
O2 C4 C3 135.6(10) . .
C1 C4 C3 91.4(8) . .
O39 K1 O37 93.9(3) . .
O39 K1 O35 85.4(3) . 1_545
O37 K1 O35 80.1(2) . 1_545
O39 K1 O23 81.3(3) . 2_635
O37 K1 O23 168.0(2) . 2_635
O35 K1 O23 88.5(2) 1_545 2_635
O39 K1 O32 107.7(3) . .
O37 K1 O32 98.3(2) . .
O35 K1 O32 166.9(3) 1_545 .
O23 K1 O32 93.7(2) 2_635 .
O39 K1 S3 159.1(3) . .
O37 K1 S3 105.4(2) . .
O35 K1 S3 90.11(18) 1_545 .
O23 K1 S3 78.23(17) 2_635 .
O32 K1 S3 77.68(18) . .
O39 K1 K2 54.3(3) . .
O37 K1 K2 41.43(18) . .
O35 K1 K2 89.62(18) 1_545 .
O23 K1 K2 135.58(18) 2_635 .
O32 K1 K2 97.81(18) . .
S3 K1 K2 146.16(10) . .
O39 K1 K4 47.4(3) . 1_545
O37 K1 K4 85.02(18) . 1_545
O35 K1 K4 37.97(17) 1_545 1_545
O23 K1 K4 83.64(17) 2_635 1_545
O32 K1 K4 155.17(19) . 1_545
S3 K1 K4 125.38(10) . 1_545
K2 K1 K4 68.48(7) . 1_545
O28 K2 O31 131.3(2) . 1_545
O28 K2 O26 132.7(2) . .
O31 K2 O26 87.4(2) 1_545 .
O28 K2 O37 71.1(2) . .
O31 K2 O37 156.4(2) 1_545 .
O26 K2 O37 78.0(2) . .
O28 K2 O38 68.7(2) . .
O31 K2 O38 71.7(2) 1_545 .
O26 K2 O38 158.1(2) . .
O37 K2 O38 119.4(3) . .
O28 K2 O12 92.3(2) . 2_434
O31 K2 O12 68.0(2) 1_545 2_434
O26 K2 O12 77.0(2) . 2_434
O37 K2 O12 125.1(2) . 2_434
O38 K2 O12 100.1(2) . 2_434
O28 K2 O17 141.9(2) . 2_535
O31 K2 O17 67.7(2) 1_545 2_535
O26 K2 O17 70.39(19) . 2_535
O37 K2 O17 89.8(2) . 2_535
O38 K2 O17 95.1(2) . 2_535
O12 K2 O17 125.1(2) 2_434 2_535
O28 K2 K1 73.30(17) . .
O31 K2 K1 131.52(17) 1_545 .
O26 K2 K1 102.89(16) . .
O37 K2 K1 38.21(17) . .
O38 K2 K1 87.11(19) . .
O12 K2 K1 160.45(17) 2_434 .
O17 K2 K1 71.62(15) 2_535 .
O28 K2 K4 29.84(16) . 1_545
O31 K2 K4 120.96(18) 1_545 1_545
O26 K2 K4 151.34(17) . 1_545
O37 K2 K4 73.76(17) . 1_545
O38 K2 K4 49.33(18) . 1_545
O12 K2 K4 115.72(16) 2_434 1_545
O17 K2 K4 114.04(15) 2_535 1_545
K1 K2 K4 56.23(6) . 1_545
O20 K3 O24 127.5(2) 2_545 2_535
O20 K3 O15 109.5(2) 2_545 1_455
O24 K3 O15 81.3(2) 2_535 1_455
O20 K3 O6 74.0(2) 2_545 .
O24 K3 O6 113.1(2) 2_535 .
O15 K3 O6 159.7(2) 1_455 .
O20 K3 O5 119.0(2) 2_545 .
O24 K3 O5 71.7(2) 2_535 .
O15 K3 O5 131.5(2) 1_455 .
O6 K3 O5 48.46(19) . .
O20 K3 O13 69.9(2) 2_545 1_455
O24 K3 O13 72.7(2) 2_535 1_455
O15 K3 O13 60.44(19) 1_455 1_455
O6 K3 O13 136.0(2) . 1_455
O5 K3 O13 138.93(19) . 1_455
O20 K3 O8 76.1(2) 2_545 .
O24 K3 O8 67.0(2) 2_535 .
O15 K3 O8 141.1(2) 1_455 .
O6 K3 O8 59.07(19) . .
O5 K3 O8 59.47(18) . .
O13 K3 O8 88.03(19) 1_455 .
O20 K3 O7 113.2(2) 2_545 .
O24 K3 O7 114.0(2) 2_535 .
O15 K3 O7 102.57(19) 1_455 .
O6 K3 O7 59.09(18) . .
O5 K3 O7 57.03(18) . .
O13 K3 O7 161.5(2) 1_455 .
O8 K3 O7 110.43(19) . .
O20 K3 O16 98.1(2) 2_545 1_455
O24 K3 O16 128.1(2) 2_535 1_455
O15 K3 O16 58.60(19) 1_455 1_455
O6 K3 O16 101.32(19) . 1_455
O5 K3 O16 109.93(19) . 1_455
O13 K3 O16 107.9(2) 1_455 1_455
O8 K3 O16 160.3(2) . 1_455
O7 K3 O16 54.06(18) . 1_455
O20 K3 O14 65.1(2) 2_545 1_455
O24 K3 O14 119.5(2) 2_535 1_455
O15 K3 O14 46.75(18) 1_455 1_455
O6 K3 O14 126.01(18) . 1_455
O5 K3 O14 163.82(19) . 1_455
O13 K3 O14 56.93(18) 1_455 1_455
O8 K3 O14 134.17(19) . 1_455
O7 K3 O14 106.79(18) . 1_455
O16 K3 O14 54.24(18) 1_455 1_455
O20 K3 Mo8 86.42(17) 2_545 .
O24 K3 Mo8 78.42(17) 2_535 .
O15 K3 Mo8 159.26(15) 1_455 .
O6 K3 Mo8 36.23(13) . .
O5 K3 Mo8 36.00(12) . .
O13 K3 Mo8 116.30(15) 1_455 .
O8 K3 Mo8 28.28(13) . .
O7 K3 Mo8 82.16(13) . .
O16 K3 Mo8 134.20(15) 1_455 .
O14 K3 Mo8 151.53(14) 1_455 .
O20 K3 Mo7 78.95(16) 2_545 1_455
O24 K3 Mo7 84.77(18) 2_535 1_455
O15 K3 Mo7 36.00(14) 1_455 1_455
O6 K3 Mo7 152.93(15) . 1_455
O5 K3 Mo7 156.02(14) . 1_455
O13 K3 Mo7 27.76(13) 1_455 1_455
O8 K3 Mo7 115.79(15) . 1_455
O7 K3 Mo7 133.78(14) . 1_455
O16 K3 Mo7 80.72(14) 1_455 1_455
O14 K3 Mo7 35.54(12) 1_455 1_455
Mo8 K3 Mo7 144.06(7) . 1_455
O35 K4 O28 77.3(2) . 1_565
O35 K4 O34 82.7(2) . .
O28 K4 O34 146.3(3) 1_565 .
O35 K4 O33 142.2(2) . .
O28 K4 O33 64.8(2) 1_565 .
O34 K4 O33 129.8(2) . .
O35 K4 O8 96.9(2) . 2_544
O28 K4 O8 77.7(2) 1_565 2_544
O34 K4 O8 132.0(3) . 2_544
O33 K4 O8 75.9(2) . 2_544
O35 K4 O9 75.4(2) . 2_544
O28 K4 O9 134.9(2) 1_565 2_544
O34 K4 O9 62.7(2) . 2_544
O33 K4 O9 132.7(2) . 2_544
O8 K4 O9 70.8(2) 2_544 2_544
O35 K4 O39 74.8(3) . 1_565
O28 K4 O39 74.9(3) 1_565 1_565
O34 K4 O39 73.8(3) . 1_565
O33 K4 O39 94.6(3) . 1_565
O8 K4 O39 152.5(3) 2_544 1_565
O9 K4 O39 129.4(3) 2_544 1_565
O35 K4 S5 149.6(2) . .
O28 K4 S5 133.03(18) 1_565 .
O34 K4 S5 70.82(17) . .
O33 K4 S5 68.20(14) . .
O8 K4 S5 90.25(15) 2_544 .
O9 K4 S5 79.26(16) 2_544 .
O39 K4 S5 110.4(2) 1_565 .
O35 K4 K1 36.97(17) . 1_565
O28 K4 K1 72.33(16) 1_565 1_565
O34 K4 K1 75.39(18) . 1_565
O33 K4 K1 123.38(16) . 1_565
O8 K4 K1 128.88(15) 2_544 1_565
O9 K4 K1 103.69(16) 2_544 1_565
O39 K4 K1 37.80(19) 1_565 1_565
S5 K4 K1 139.98(10) . 1_565
O35 K4 K2 77.83(17) . 1_565
O28 K4 K2 29.64(16) 1_565 1_565
O34 K4 K2 119.5(2) . 1_565
O33 K4 K2 69.47(14) . 1_565
O8 K4 K2 107.08(16) 2_544 1_565
O9 K4 K2 152.55(16) 2_544 1_565
O39 K4 K2 45.9(2) 1_565 1_565
S5 K4 K2 128.09(9) . 1_565
K1 K4 K2 55.29(6) 1_565 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O23 1.676(7) .
Mo1 O22 2.052(7) .
Mo1 O21 2.058(6) .
Mo1 S8 2.318(3) .
Mo1 S7 2.318(3) .
Mo1 Mo4 2.8210(11) .
Mo2 O9 1.690(7) .
Mo2 O10 2.125(6) .
Mo2 O11 2.144(6) .
Mo2 S2 2.315(3) .
Mo2 S1 2.325(3) .
Mo2 O2 2.326(7) .
Mo2 Mo8 2.8188(12) .
Mo3 O16 1.686(7) .
Mo3 O14 2.072(6) .
Mo3 O15 2.082(6) .
Mo3 S5 2.304(2) .
Mo3 S6 2.308(2) .
Mo3 O1 2.338(7) .
Mo3 Mo5 2.8274(12) .
Mo3 K3 3.663(2) 1_655
Mo4 O7 1.683(7) .
Mo4 O6 2.095(7) .
Mo4 O5 2.107(6) .
Mo4 S7 2.310(3) .
Mo4 S8 2.312(3) .
Mo4 O3 2.335(7) .
Mo4 K3 3.607(2) .
Mo5 O17 1.680(7) .
Mo5 O19 2.041(7) .
Mo5 O18 2.070(7) .
Mo5 S5 2.305(3) .
Mo5 S6 2.319(2) .
Mo6 O12 1.695(7) .
Mo6 O10 2.111(7) .
Mo6 O11 2.128(7) .
Mo6 O2 2.316(6) .
Mo6 S4 2.314(3) .
Mo6 S3 2.331(3) .
Mo6 Mo7 2.8311(12) .
Mo7 O13 1.680(7) .
Mo7 O14 2.092(6) .
Mo7 O15 2.105(7) .
Mo7 S4 2.301(3) .
Mo7 S3 2.320(3) .
Mo7 O1 2.464(7) .
Mo7 K3 3.575(2) 1_655
Mo8 O8 1.687(7) .
Mo8 O5 2.087(6) .
Mo8 O6 2.098(6) .
Mo8 S1 2.311(3) .
Mo8 S2 2.317(3) .
Mo8 O3 2.456(7) .
Mo8 K3 3.550(2) .
Mo9 O33 1.718(7) .
Mo9 O20 1.735(7) .
Mo9 O21 1.798(7) .
Mo9 O18 1.806(7) .
Mo10 O24 1.697(7) .
Mo10 O25 1.721(7) .
Mo10 O22 1.798(6) .
Mo10 O19 1.830(7) .
S3 K1 3.364(4) .
S5 K4 3.247(3) .
O1 C1 1.264(12) .
O2 C4 1.273(12) .
O3 C3 1.273(12) .
O4 C2 1.224(12) .
O5 K3 2.917(7) .
O6 K3 2.863(7) .
O7 K3 3.029(8) .
O8 K4 2.961(7) 2_545
O8 K3 2.992(7) .
O9 K4 2.963(8) 2_545
O12 K2 2.882(8) 2_635
O13 K3 2.947(7) 1_655
O14 K3 3.151(7) 1_655
O15 K3 2.774(7) 1_655
O16 K3 3.097(7) 1_655
O17 K2 3.060(8) 2_534
O20 K3 2.639(7) 2_544
O23 K1 2.726(8) 2_434
O24 K3 2.651(7) 2_534
O26 K2 2.812(8) .
O28 K2 2.749(8) .
O28 K4 2.767(8) 1_545
O31 K2 2.811(8) 1_565
O32 K1 2.730(9) .
O33 K4 2.947(7) .
O34 K4 2.902(9) .
O35 K1 2.665(8) 1_565
O35 K4 2.727(8) .
O37 K1 2.661(8) .
O37 K2 2.847(8) .
O38 K2 2.860(9) .
O39 K1 2.632(11) .
O39 K4 3.164(12) 1_545
C1 C4 1.419(15) .
C1 C2 1.519(15) .
C1 C3 2.036(15) .
C2 C3 1.453(14) .
C3 C4 1.425(15) .
K1 O35 2.665(8) 1_545
K1 O23 2.726(8) 2_635
K1 K2 4.232(4) .
K1 K4 4.280(4) 1_545
K2 O31 2.811(8) 1_545
K2 O12 2.882(8) 2_434
K2 O17 3.060(8) 2_535
K2 K4 4.790(4) 1_545
K3 O20 2.639(7) 2_545
K3 O24 2.651(7) 2_535
K3 O15 2.774(7) 1_455
K3 O13 2.947(7) 1_455
K3 O16 3.097(7) 1_455
K3 O14 3.151(7) 1_455
K3 Mo7 3.575(2) 1_455
K4 O28 2.767(8) 1_565
K4 O8 2.961(7) 2_544
K4 O9 2.963(8) 2_544
K4 O39 3.164(12) 1_565
K4 K1 4.280(4) 1_565
K4 K2 4.790(4) 1_565
