#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:32:36 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178953 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/82/4118271.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_4118271
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            'C8 H40 K8 Mo16 O60 S12'
_chemical_formula_weight         3328.96
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.579(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.6956(11)
_cell_length_b                   9.2510(5)
_cell_length_c                   22.0442(12)
_cell_measurement_reflns_used    6636
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.81
_cell_measurement_theta_min      2.41
_cell_volume                     4217.8(4)
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_collection       'Bruker Apex 2'
_computing_data_reduction        'Bruker Apex 2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex II Quasar'
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29595
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.075
_exptl_absorpt_correction_T_max  0.9134
_exptl_absorpt_correction_T_min  0.7693
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.621
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.445
_refine_diff_density_min         -1.602
_refine_diff_density_rms         0.268
_refine_ls_extinction_coef       0.00047(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   1.102
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         8270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0498P)²+101.4581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1458
_reflns_number_gt                6618
_reflns_number_total             8270
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja304371j_si_002.cif
_cod_data_source_block           hz2311
_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               4118271
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
_atom_site_refinement_flags
Mo1 Mo 0.02019(4) 0.18440(9) 0.23227(4) 0.0113(2) Uani 1 1 d .
Mo2 Mo -0.09706(4) 0.29013(10) 0.24838(4) 0.0122(2) Uani 1 1 d .
Mo3 Mo -0.25355(4) 0.28944(11) 0.17978(4) 0.0176(2) Uani 1 1 d .
Mo4 Mo -0.33876(4) 0.16719(12) 0.06669(4) 0.0208(2) Uani 1 1 d .
Mo5 Mo -0.33195(4) -0.03344(11) -0.05308(4) 0.0161(2) Uani 1 1 d .
Mo6 Mo -0.24157(4) -0.17428(10) -0.10376(4) 0.0139(2) Uani 1 1 d .
Mo7 Mo -0.10737(4) -0.31822(10) -0.11447(4) 0.0122(2) Uani 1 1 d .
Mo8 Mo 0.13895(4) 0.01340(9) 0.19977(4) 0.0117(2) Uani 1 1 d .
S1 S -0.05359(12) 0.0589(3) 0.27015(12) 0.0153(5) Uani 1 1 d .
S2 S -0.03934(12) 0.3860(3) 0.18438(12) 0.0147(5) Uani 1 1 d .
S3 S -0.29418(13) 0.0563(3) 0.16392(12) 0.0219(6) Uani 1 1 d .
S4 S -0.27890(14) 0.3791(3) 0.07672(12) 0.0249(6) Uani 1 1 d .
S5 S -0.27904(12) -0.2526(3) -0.02147(12) 0.0178(5) Uani 1 1 d .
S6 S -0.27038(12) 0.0679(3) -0.11179(12) 0.0180(6) Uani 1 1 d .
O1 O 0.0604(3) -0.0468(9) 0.0943(3) 0.0212(16) Uani 1 1 d .
O2 O 0.1619(4) -0.1606(8) 0.1903(3) 0.0204(16) Uani 1 1 d .
O3 O 0.1659(3) 0.1229(7) 0.1370(3) 0.0119(14) Uani 1 1 d .
O4 O 0.1982(3) 0.0727(8) 0.2667(3) 0.0157(15) Uani 1 1 d .
O5 O 0.0666(3) -0.0125(8) 0.2297(3) 0.0162(15) Uani 1 1 d .
O6 O 0.0703(3) 0.2547(8) 0.2998(3) 0.0184(16) Uani 1 1 d .
O7 O -0.0675(3) 0.3798(9) 0.3180(3) 0.0213(17) Uani 1 1 d .
O8 O -0.1749(3) 0.4301(8) 0.2073(3) 0.0177(16) Uani 1 1 d .
O9 O -0.1843(3) 0.2076(9) 0.2636(3) 0.0179(16) Uani 1 1 d .
O10 O -0.3055(4) 0.3771(10) 0.2109(4) 0.031(2) Uani 1 1 d .
O11 O -0.4115(4) 0.2234(12) 0.0709(4) 0.042(3) Uani 1 1 d .
O12 O -0.3593(3) 0.1766(9) -0.0334(3) 0.0249(19) Uani 1 1 d .
O13 O -0.3662(3) -0.0396(9) 0.0270(3) 0.0223(17) Uani 1 1 d .
O14 O -0.4006(3) -0.0815(9) -0.1099(3) 0.0233(18) Uani 1 1 d .
O15 O -0.2971(3) -0.2398(8) -0.1689(3) 0.0194(16) Uani 1 1 d .
O16 O -0.1770(3) -0.3450(8) -0.0818(3) 0.0141(15) Uani 1 1 d .
O17 O -0.0818(3) -0.2134(7) -0.1782(3) 0.0116(14) Uani 1 1 d .
O18 O -0.0925(3) -0.4944(8) -0.1316(3) 0.0180(16) Uani 1 1 d .
O19 O -0.0448(3) -0.2754(8) -0.0481(3) 0.0200(16) Uani 1 1 d .
O20 O -0.2563(3) 0.0594(8) 0.0339(3) 0.0167(15) Uani 1 1 d .
O21 O -0.1625(3) 0.1899(8) 0.1590(3) 0.0143(15) Uani 1 1 d .
O22 O -0.0378(3) 0.0691(8) 0.1247(3) 0.0183(16) Uani 1 1 d .
O23 O -0.1356(4) -0.0716(8) -0.0072(3) 0.0219(17) Uani 1 1 d .
O24 O 0.1955(3) -0.6253(9) 0.2218(3) 0.0221(17) Uani 1 1 d .
O25 O -0.447(3) 0.624(7) 0.042(3) 0.054(16) Uiso 0.20 1 d P
O25' O -0.4269(14) 0.574(3) 0.0534(13) 0.021(6) Uiso 0.30 1 d P
O26 O -0.4003(5) 0.5869(12) -0.1444(5) 0.011(2) Uiso 0.60 1 d P
O27 O -0.0851(5) -0.2974(13) 0.2770(5) 0.039(3) Uiso 0.80 1 d P
O28 O -0.5201(5) 0.7096(15) 0.0857(5) 0.041(3) Uani 0.80 1 d P
O29 O 0.1264(4) -0.5895(10) -0.0481(4) 0.0148(18) Uani 0.80 1 d P
O30 O -0.5077(5) 0.3605(11) 0.0949(5) 0.020(2) Uiso 0.75 1 d P
O30' O -0.496(2) 0.186(5) 0.122(2) 0.019(10) Uiso 0.15 1 d P
O31 O -0.3082(5) 0.4020(10) -0.0775(5) 0.026(2) Uani 0.80 1 d P
O32 O -0.1841(5) 0.6847(10) 0.1402(4) 0.024(2) Uani 0.80 1 d P
C1 C -0.1959(5) 0.0579(11) 0.0569(4) 0.013(2) Uani 1 1 d .
C2 C -0.1532(5) 0.1172(11) 0.1139(4) 0.012(2) Uani 1 1 d .
C3 C -0.0967(5) 0.0630(11) 0.0991(4) 0.013(2) Uani 1 1 d .
C4 C -0.1418(5) -0.0011(12) 0.0390(5) 0.018(2) Uani 1 1 d .
K1' K 0.0950(4) -0.3281(12) -0.0006(4) 0.022(2) Uani 0.25 1 d P
K1 K 0.00245(13) -0.6853(3) -0.08192(12) 0.0110(6) Uani 0.75 1 d P
K2 K -0.19682(13) 0.3598(3) -0.11082(13) 0.0102(5) Uani 0.75 1 d P
K2' K 0.0062(4) -0.2696(9) 0.2074(4) 0.0135(17) Uani 0.25 1 d P
K3' K -0.3223(4) -0.2660(10) 0.1072(4) 0.0271(18) Uiso 0.30 1 d P
K3 K 0.10684(11) -0.4565(3) 0.26151(11) 0.0160(5) Uani 0.90 1 d P
K4' K -0.494(2) 0.174(5) -0.064(2) 0.065(11) Uiso 0.10 1 d P
K4 K -0.4988(3) 0.0413(12) -0.0461(4) 0.110(3) Uani 0.70 1 d P
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
O6 Mo1 O17 95.9(3) . 3
O6 Mo1 O5 100.0(3) . .
O17 Mo1 O5 72.3(3) 3 .
O6 Mo1 S1 101.8(2) . .
O17 Mo1 S1 155.5(2) 3 .
O5 Mo1 S1 88.0(2) . .
O6 Mo1 S2 102.2(3) . .
O17 Mo1 S2 90.09(19) 3 .
O5 Mo1 S2 152.9(2) . .
S1 Mo1 S2 102.40(9) . .
O6 Mo1 Mo2 96.8(2) . .
O17 Mo1 Mo2 142.04(18) 3 .
O5 Mo1 Mo2 139.39(19) . .
S1 Mo1 Mo2 52.34(7) . .
S2 Mo1 Mo2 52.26(6) . .
O6 Mo1 K3 49.8(3) . 1_565
O17 Mo1 K3 66.88(19) 3 1_565
O5 Mo1 K3 123.5(2) . 1_565
S1 Mo1 K3 137.63(8) . 1_565
S2 Mo1 K3 63.42(8) . 1_565
Mo2 Mo1 K3 95.39(5) . 1_565
O7 Mo2 O8 97.1(3) . .
O7 Mo2 O9 98.2(3) . .
O8 Mo2 O9 70.0(3) . .
O7 Mo2 O21 164.2(3) . .
O8 Mo2 O21 70.4(3) . .
O9 Mo2 O21 68.9(2) . .
O7 Mo2 S2 103.8(3) . .
O8 Mo2 S2 90.8(2) . .
O9 Mo2 S2 152.47(19) . .
O21 Mo2 S2 86.52(18) . .
O7 Mo2 S1 104.2(3) . .
O8 Mo2 S1 151.2(2) . .
O9 Mo2 S1 87.8(2) . .
O21 Mo2 S1 84.89(19) . .
S2 Mo2 S1 102.51(9) . .
O7 Mo2 Mo1 100.0(2) . .
O8 Mo2 Mo1 142.1(2) . .
O9 Mo2 Mo1 139.1(2) . .
O21 Mo2 Mo1 95.77(17) . .
S2 Mo2 Mo1 52.43(7) . .
S1 Mo2 Mo1 52.30(6) . .
O7 Mo2 K4' 25.6(8) . 4_666
O8 Mo2 K4' 120.6(7) . 4_666
O9 Mo2 K4' 96.1(6) . 4_666
O21 Mo2 K4' 158.1(7) . 4_666
S2 Mo2 K4' 110.8(6) . 4_666
S1 Mo2 K4' 78.6(7) . 4_666
Mo1 Mo2 K4' 85.4(7) . 4_666
O7 Mo2 K3' 59.4(3) . 2_455
O8 Mo2 K3' 86.4(2) . 2_455
O9 Mo2 K3' 40.1(2) . 2_455
O21 Mo2 K3' 108.8(2) . 2_455
S2 Mo2 K3' 162.30(14) . 2_455
S1 Mo2 K3' 87.98(14) . 2_455
Mo1 Mo2 K3' 131.30(12) . 2_455
K4' Mo2 K3' 56.8(6) 4_666 2_455
O10 Mo3 O8 99.7(4) . .
O10 Mo3 O9 101.5(3) . .
O8 Mo3 O9 70.7(3) . .
O10 Mo3 S3 103.8(3) . .
O8 Mo3 S3 150.0(2) . .
O9 Mo3 S3 86.4(2) . .
O10 Mo3 S4 103.7(3) . .
O8 Mo3 S4 89.6(2) . .
O9 Mo3 S4 150.3(2) . .
S3 Mo3 S4 102.59(10) . .
O10 Mo3 O21 165.9(3) . .
O8 Mo3 O21 68.8(2) . .
O9 Mo3 O21 67.4(2) . .
S3 Mo3 O21 84.80(19) . .
S4 Mo3 O21 85.06(18) . .
O10 Mo3 Mo4 102.1(3) . .
O8 Mo3 Mo4 139.41(19) . .
O9 Mo3 Mo4 135.7(2) . .
S3 Mo3 Mo4 51.82(7) . .
S4 Mo3 Mo4 52.20(8) . .
O21 Mo3 Mo4 92.03(16) . .
O11 Mo4 O13 98.6(4) . .
O11 Mo4 O12 97.9(3) . .
O13 Mo4 O12 70.2(3) . .
O11 Mo4 S3 102.8(3) . .
O13 Mo4 S3 88.2(2) . .
O12 Mo4 S3 152.1(2) . .
O11 Mo4 S4 103.9(4) . .
O13 Mo4 S4 151.9(2) . .
O12 Mo4 S4 90.0(2) . .
S3 Mo4 S4 102.77(10) . .
O11 Mo4 O20 163.6(3) . .
O13 Mo4 O20 68.5(3) . .
O12 Mo4 O20 68.7(2) . .
S3 Mo4 O20 87.28(18) . .
S4 Mo4 O20 86.1(2) . .
O11 Mo4 Mo3 101.5(3) . .
O13 Mo4 Mo3 138.5(2) . .
O12 Mo4 Mo3 140.5(2) . .
S3 Mo4 Mo3 52.07(8) . .
S4 Mo4 Mo3 52.14(7) . .
O20 Mo4 Mo3 94.85(16) . .
O11 Mo4 K4' 52.5(7) . .
O13 Mo4 K4' 67.6(8) . .
O12 Mo4 K4' 48.4(7) . .
S3 Mo4 K4' 138.9(8) . .
S4 Mo4 K4' 114.2(8) . .
O20 Mo4 K4' 111.6(7) . .
Mo3 Mo4 K4' 150.1(7) . .
O11 Mo4 K4 56.3(3) . .
O13 Mo4 K4 50.4(3) . .
O12 Mo4 K4 57.7(3) . .
S3 Mo4 K4 121.08(18) . .
S4 Mo4 K4 134.09(18) . .
O20 Mo4 K4 107.5(2) . .
Mo3 Mo4 K4 156.74(13) . .
K4' Mo4 K4 19.9(8) . .
O11 Mo4 K4 48.4(4) . 3_455
O13 Mo4 K4 51.4(2) . 3_455
O12 Mo4 K4 90.0(3) . 3_455
S3 Mo4 K4 89.93(15) . 3_455
S4 Mo4 K4 151.93(17) . 3_455
O20 Mo4 K4 119.9(2) . 3_455
Mo3 Mo4 K4 128.25(12) . 3_455
K4' Mo4 K4 49.0(8) . 3_455
K4 Mo4 K4 32.9(3) . 3_455
O11 Mo4 K3' 108.0(4) . .
O13 Mo4 K3' 36.9(2) . .
O12 Mo4 K3' 104.2(3) . .
S3 Mo4 K3' 51.57(14) . .
S4 Mo4 K3' 142.61(14) . .
O20 Mo4 K3' 68.1(2) . .
Mo3 Mo4 K3' 101.92(12) . .
K4' Mo4 K3' 100.7(8) . .
K4 Mo4 K3' 81.1(2) . .
K4 Mo4 K3' 63.91(19) 3_455 .
O14 Mo5 O13 99.1(3) . .
O14 Mo5 O12 98.9(3) . .
O13 Mo5 O12 70.2(3) . .
O14 Mo5 O20 166.1(3) . .
O13 Mo5 O20 69.7(3) . .
O12 Mo5 O20 69.9(3) . .
O14 Mo5 S6 102.7(3) . .
O13 Mo5 S6 152.1(2) . .
O12 Mo5 S6 89.3(2) . .
O20 Mo5 S6 85.83(19) . .
O14 Mo5 S5 103.7(3) . .
O13 Mo5 S5 89.6(2) . .
O12 Mo5 S5 151.8(2) . .
O20 Mo5 S5 84.9(2) . .
S6 Mo5 S5 101.77(10) . .
O14 Mo5 Mo6 98.4(3) . .
O13 Mo5 Mo6 140.6(2) . .
O12 Mo5 Mo6 140.4(2) . .
O20 Mo5 Mo6 95.51(17) . .
S6 Mo5 Mo6 52.09(7) . .
S5 Mo5 Mo6 51.98(6) . .
O14 Mo5 K4 55.3(3) . .
O13 Mo5 K4 51.7(2) . .
O12 Mo5 K4 59.0(3) . .
O20 Mo5 K4 110.8(2) . .
S6 Mo5 K4 132.59(18) . .
S5 Mo5 K4 123.02(19) . .
Mo6 Mo5 K4 153.09(14) . .
O14 Mo5 K3 43.3(3) . 4
O13 Mo5 K3 141.34(19) . 4
O12 Mo5 K3 102.09(19) . 4
O20 Mo5 K3 145.16(18) . 4
S6 Mo5 K3 59.74(7) . 4
S5 Mo5 K3 105.89(8) . 4
Mo6 Mo5 K3 68.58(4) . 4
K4 Mo5 K3 91.15(12) . 4
O14 Mo5 K4' 61.0(7) . .
O13 Mo5 K4' 62.0(7) . .
O12 Mo5 K4' 42.7(7) . .
O20 Mo5 K4' 105.6(7) . .
S6 Mo5 K4' 115.0(7) . .
S5 Mo5 K4' 142.1(7) . .
Mo6 Mo5 K4' 154.8(6) . .
K4 Mo5 K4' 19.2(7) . .
K3 Mo5 K4' 86.3(6) 4 .
O14 Mo5 K3' 107.8(3) . .
O13 Mo5 K3' 37.1(2) . .
O12 Mo5 K3' 104.5(2) . .
O20 Mo5 K3' 68.6(2) . .
S6 Mo5 K3' 143.82(14) . .
S5 Mo5 K3' 52.54(14) . .
Mo6 Mo5 K3' 103.70(12) . .
K4 Mo5 K3' 81.89(19) . .
K3 Mo5 K3' 143.70(13) 4 .
K4' Mo5 K3' 96.8(7) . .
O15 Mo6 O3 102.9(3) . 3
O15 Mo6 O16 100.6(3) . .
O3 Mo6 O16 72.6(3) 3 .
O15 Mo6 S5 103.0(2) . .
O3 Mo6 S5 149.61(19) 3 .
O16 Mo6 S5 87.2(2) . .
O15 Mo6 S6 100.1(3) . .
O3 Mo6 S6 88.6(2) 3 .
O16 Mo6 S6 154.6(2) . .
S5 Mo6 S6 102.23(10) . .
O15 Mo6 Mo5 95.7(2) . .
O3 Mo6 Mo5 139.12(19) 3 .
O16 Mo6 Mo5 139.03(18) . .
S5 Mo6 Mo5 52.42(7) . .
S6 Mo6 Mo5 52.14(7) . .
O15 Mo6 K3 40.6(3) . 4
O3 Mo6 K3 103.79(18) 3 4
O16 Mo6 K3 140.42(19) . 4
S5 Mo6 K3 106.19(8) . 4
S6 Mo6 K3 59.74(8) . 4
Mo5 Mo6 K3 68.57(4) . 4
O19 Mo7 O18 104.6(4) . .
O19 Mo7 O16 103.0(3) . .
O18 Mo7 O16 100.6(3) . .
O19 Mo7 O17 100.3(3) . .
O18 Mo7 O17 101.7(3) . .
O16 Mo7 O17 142.3(3) . .
O19 Mo7 O3 105.1(3) . 3
O18 Mo7 O3 150.3(3) . 3
O16 Mo7 O3 73.4(3) . 3
O17 Mo7 O3 72.1(3) . 3
O19 Mo7 K2 118.0(3) . 1_545
O18 Mo7 K2 49.8(2) . 1_545
O16 Mo7 K2 51.3(2) . 1_545
O17 Mo7 K2 135.8(2) . 1_545
O3 Mo7 K2 114.44(18) 3 1_545
O19 Mo7 K3 129.8(2) . 3_545
O18 Mo7 K3 42.1(2) . 3_545
O16 Mo7 K3 117.3(2) . 3_545
O17 Mo7 K3 65.4(2) . 3_545
O3 Mo7 K3 113.97(17) 3 3_545
K2 Mo7 K3 73.00(6) 1_545 3_545
O19 Mo7 K1 76.9(3) . .
O18 Mo7 K1 27.8(2) . .
O16 Mo7 K1 108.5(2) . .
O17 Mo7 K1 105.4(2) . .
O3 Mo7 K1 176.99(17) 3 .
K2 Mo7 K1 66.09(6) 1_545 .
K3 Mo7 K1 63.18(5) 3_545 .
O19 Mo7 K1' 76.7(3) . 3_545
O18 Mo7 K1' 53.1(3) . 3_545
O16 Mo7 K1' 64.3(2) . 3_545
O17 Mo7 K1' 151.1(2) . 3_545
O3 Mo7 K1' 136.7(2) 3 3_545
K2 Mo7 K1' 41.79(14) 1_545 3_545
K3 Mo7 K1' 94.15(14) 3_545 3_545
K1 Mo7 K1' 45.74(13) . 3_545
O2 Mo8 O4 103.5(3) . .
O2 Mo8 O5 103.0(3) . .
O4 Mo8 O5 102.9(3) . .
O2 Mo8 O3 104.0(3) . .
O4 Mo8 O3 97.8(3) . .
O5 Mo8 O3 140.8(3) . .
O2 Mo8 O17 158.3(3) . 3
O4 Mo8 O17 98.2(3) . 3
O5 Mo8 O17 73.1(3) . 3
O3 Mo8 O17 71.3(2) . 3
O2 Mo8 O1 79.6(3) . .
O4 Mo8 O1 171.6(3) . .
O5 Mo8 O1 83.7(3) . .
O3 Mo8 O1 73.8(3) . .
O17 Mo8 O1 78.7(2) 3 .
O2 Mo8 K2' 67.9(3) . .
O4 Mo8 K2' 122.7(3) . .
O5 Mo8 K2' 37.4(2) . .
O3 Mo8 K2' 139.5(2) . .
O17 Mo8 K2' 101.4(2) 3 .
O1 Mo8 K2' 65.7(2) . .
Mo1 S1 Mo2 75.36(8) . .
Mo1 S1 K2' 85.39(14) . .
Mo2 S1 K2' 146.78(16) . .
Mo2 S2 Mo1 75.31(8) . .
Mo2 S2 K2' 117.49(17) . 1_565
Mo1 S2 K2' 126.74(18) . 1_565
Mo2 S2 K3 116.54(10) . 1_565
Mo1 S2 K3 79.23(8) . 1_565
K2' S2 K3 48.08(16) 1_565 1_565
Mo4 S3 Mo3 76.11(10) . .
Mo4 S3 K3' 94.25(17) . .
Mo3 S3 K3' 160.05(19) . .
Mo3 S4 Mo4 75.66(10) . .
Mo3 S4 K3' 98.24(16) . 1_565
Mo4 S4 K3' 128.88(18) . 1_565
Mo6 S5 Mo5 75.60(9) . .
Mo6 S5 K3' 163.3(2) . .
Mo5 S5 K3' 92.76(18) . .
Mo6 S6 Mo5 75.77(9) . .
Mo6 S6 K2 135.02(11) . .
Mo5 S6 K2 136.25(11) . .
Mo6 S6 K3 84.00(9) . 4
Mo5 S6 K3 83.97(9) . 4
K2 S6 K3 122.70(10) . 4
Mo8 O1 K1 117.6(3) . 3_545
Mo8 O2 K2 146.8(4) . 3
Mo8 O3 Mo6 145.5(3) . 3
Mo8 O3 Mo7 108.3(3) . 3
Mo6 O3 Mo7 101.6(3) 3 3
Mo8 O4 K2 173.3(4) . 4_666
Mo8 O5 Mo1 110.9(3) . .
Mo8 O5 K2' 117.3(4) . .
Mo1 O5 K2' 124.3(3) . .
Mo1 O6 K3 104.6(3) . 1_565
Mo2 O7 K4' 138.4(12) . 4_666
Mo2 O7 K4 164.1(5) . 4_666
K4' O7 K4 25.6(11) 4_666 4_666
Mo3 O8 Mo2 102.8(3) . .
Mo3 O9 Mo2 99.3(3) . .
Mo3 O9 K3' 130.6(3) . 2_455
Mo2 O9 K3' 110.3(3) . 2_455
Mo4 O11 K4' 100.9(9) . .
Mo4 O11 K4 107.3(5) . 3_455
K4' O11 K4 63.0(10) . 3_455
Mo4 O11 K4 97.4(4) . .
K4' O11 K4 24.1(9) . .
K4 O11 K4 40.9(3) 3_455 .
Mo5 O12 Mo4 101.1(3) . .
Mo5 O12 K4' 106.4(10) . .
Mo4 O12 K4' 97.1(10) . .
Mo5 O12 K4 86.5(3) . .
Mo4 O12 K4 88.4(3) . .
K4' O12 K4 23.8(10) . .
Mo5 O13 Mo4 101.3(3) . .
Mo5 O13 K3' 114.9(4) . .
Mo4 O13 K3' 115.3(3) . .
Mo5 O13 K4 93.9(3) . .
Mo4 O13 K4 95.9(3) . .
K3' O13 K4 130.1(4) . .
Mo5 O13 K4 134.7(3) . 3_455
Mo4 O13 K4 96.2(3) . 3_455
K3' O13 K4 93.8(3) . 3_455
K4 O13 K4 42.5(3) . 3_455
Mo5 O14 K3 113.2(3) . 4
Mo5 O14 K4 98.0(3) . .
K3 O14 K4 130.2(3) 4 .
Mo6 O15 K3 116.7(4) . 4
Mo7 O16 Mo6 112.1(3) . .
Mo7 O16 K2 97.3(3) . 1_545
Mo6 O16 K2 130.0(3) . 1_545
Mo7 O17 Mo1 150.4(4) . 3
Mo7 O17 Mo8 108.3(3) . 3
Mo1 O17 Mo8 100.8(3) 3 3
Mo7 O18 K1 134.7(4) . .
Mo7 O18 K2 101.9(3) . 1_545
K1 O18 K2 100.1(2) . 1_545
Mo7 O18 K3 113.8(3) . 3_545
K1 O18 K3 98.3(2) . 3_545
K2 O18 K3 104.0(2) 1_545 3_545
Mo7 O18 K1' 102.7(3) . 3_545
K1 O18 K1' 62.3(2) . 3_545
K2 O18 K1' 52.8(2) 1_545 3_545
K3 O18 K1' 140.9(3) 3_545 3_545
Mo7 O19 K1 141.8(4) . 3_545
Mo7 O19 K1' 137.1(4) . .
K1 O19 K1' 67.9(2) 3_545 .
C1 O20 Mo5 137.2(6) . .
C1 O20 Mo4 133.0(6) . .
Mo5 O20 Mo4 89.8(2) . .
C2 O21 Mo2 134.3(6) . .
C2 O21 Mo3 134.8(6) . .
Mo2 O21 Mo3 90.8(2) . .
O25' O25 K4' 146(8) . 3_465
O25' O25 K3' 67(6) . 1_565
K4' O25 K3' 96(2) 3_465 1_565
O25' O25 K4 151(7) . 3_465
K4' O25 K4 18.5(13) 3_465 3_465
K3' O25 K4 86.7(16) 1_565 3_465
O25 O25' K3' 100(7) . 1_565
O25 O25' K4' 27(6) . 3_465
K3' O25' K4' 88.0(12) 1_565 3_465
K4' O28 K4 7(2) 3_465 3_465
K1 O29 K1' 93.0(3) . .
O30 O30' K4 123(2) . 3_455
O20 C1 C2 132.3(9) . .
O20 C1 C4 136.5(9) . .
C2 C1 C4 91.2(8) . .
O21 C2 C1 132.9(9) . .
O21 C2 C3 135.0(9) . .
C1 C2 C3 92.1(8) . .
O22 C3 C2 135.3(9) . .
O22 C3 C4 136.6(9) . .
C2 C3 C4 88.1(8) . .
O22 C3 K1' 93.0(6) . 3
C2 C3 K1' 94.0(6) . 3
C4 C3 K1' 81.2(6) . 3
O23 C4 C1 135.4(10) . .
O23 C4 C3 136.0(10) . .
C1 C4 C3 88.6(8) . .
O23 C4 K1' 98.7(7) . 3
C1 C4 K1' 93.3(6) . 3
C3 C4 K1' 72.8(6) . 3
K2 K1' O29 91.2(3) 3 .
K2 K1' O19 142.4(4) 3 .
O29 K1' O19 110.6(4) . .
K2 K1' K1 89.2(2) 3 3_545
O29 K1' K1 121.7(4) . 3_545
O19 K1' K1 53.4(2) . 3_545
K2 K1' C3 119.9(4) 3 3
O29 K1' C3 110.2(4) . 3
O19 K1' C3 81.8(3) . 3
K1 K1' C3 119.4(3) 3_545 3
K2 K1' O18 53.0(2) 3 3_545
O29 K1' O18 88.3(3) . 3_545
O19 K1' O18 96.0(3) . 3_545
K1 K1' O18 48.35(18) 3_545 3_545
C3 K1' O18 160.9(4) 3 3_545
K2 K1' C4 95.6(3) 3 3
O29 K1' C4 123.8(4) . 3
O19 K1' C4 96.7(4) . 3
K1 K1' C4 114.1(3) 3_545 3
C3 K1' C4 26.1(3) 3 3
O18 K1' C4 137.6(4) 3_545 3
K2 K1' K1 117.8(3) 3 .
O29 K1' K1 42.7(2) . .
O19 K1' K1 69.7(3) . .
K1 K1' K1 87.6(2) 3_545 .
C3 K1' K1 115.2(3) 3 .
O18 K1' K1 81.2(3) 3_545 .
C4 K1' K1 141.0(3) 3 .
K2 K1' Mo7 58.84(18) 3 3_545
O29 K1' Mo7 64.1(3) . 3_545
O19 K1' Mo7 102.7(3) . 3_545
K1 K1' Mo7 66.90(18) 3_545 3_545
C3 K1' Mo7 173.6(3) 3 3_545
O18 K1' Mo7 24.24(14) 3_545 3_545
C4 K1' Mo7 154.3(3) 3 3_545
K1 K1' Mo7 63.12(16) . 3_545
O18 K1 O29 118.2(3) . .
O18 K1 K2' 83.0(2) . 3_545
O29 K1 K2' 95.0(3) . 3_545
O18 K1 O19 119.0(2) . 3_545
O29 K1 O19 76.4(2) . 3_545
K2' K1 O19 157.9(3) 3_545 3_545
O18 K1 O1 104.5(2) . 3_545
O29 K1 O1 136.7(3) . 3_545
K2' K1 O1 83.3(2) 3_545 3_545
O19 K1 O1 89.1(2) 3_545 3_545
O18 K1 K1' 69.3(2) . 3_545
O29 K1 K1' 127.2(3) . 3_545
K2' K1 K1' 136.6(3) 3_545 3_545
O19 K1 K1' 58.7(2) 3_545 3_545
O1 K1 K1' 72.7(3) 3_545 3_545
O18 K1 K1' 81.9(2) . .
O29 K1 K1' 44.4(2) . .
K2' K1 K1' 116.7(2) 3_545 .
O19 K1 K1' 71.2(2) 3_545 .
O1 K1 K1' 159.8(2) 3_545 .
K1' K1 K1' 92.4(2) 3_545 .
O18 K1 Mo7 17.45(16) . .
O29 K1 Mo7 104.7(2) . .
K2' K1 Mo7 95.21(19) 3_545 .
O19 K1 Mo7 106.61(17) 3_545 .
O1 K1 Mo7 118.50(17) 3_545 .
K1' K1 Mo7 67.36(19) 3_545 .
K1' K1 Mo7 65.11(14) . .
O18 K1 K3 42.14(15) . 3_545
O29 K1 K3 113.03(19) . 3_545
K2' K1 K3 40.94(19) 3_545 3_545
O19 K1 K3 160.94(18) 3_545 3_545
O1 K1 K3 93.73(16) 3_545 3_545
K1' K1 K3 104.22(17) 3_545 3_545
K1' K1 K3 103.33(15) . 3_545
Mo7 K1 K3 55.73(5) . 3_545
O18 K1 K2 40.85(16) . 1_545
O29 K1 K2 154.1(2) . 1_545
K2' K1 K2 96.22(19) 3_545 1_545
O19 K1 K2 100.12(16) 3_545 1_545
O1 K1 K2 67.94(16) 3_545 1_545
K1' K1 K2 41.48(16) 3_545 1_545
K1' K1 K2 109.92(15) . 1_545
Mo7 K1 K2 51.03(5) . 1_545
K3 K1 K2 63.88(6) 3_545 1_545
O18 K1 K1 70.27(16) . 3_545
O29 K1 K1 79.24(19) . 3_545
K2' K1 K1 145.2(2) 3_545 3_545
O19 K1 K1 54.06(17) 3_545 3_545
O1 K1 K1 124.10(18) 3_545 3_545
K1' K1 K1 53.0(2) 3_545 3_545
K1' K1 K1 39.43(13) . 3_545
Mo7 K1 K1 54.48(5) . 3_545
K3 K1 K1 109.90(9) 3_545 3_545
K2 K1 K1 78.23(7) 1_545 3_545
O31 K2 K1' 107.8(3) . 3
O31 K2 O18 142.7(3) . 1_565
K1' K2 O18 74.2(3) 3 1_565
O31 K2 O2 133.2(3) . 3
K1' K2 O2 101.0(3) 3 3
O18 K2 O2 80.2(2) 1_565 3
O31 K2 O16 83.6(2) . 1_565
K1' K2 O16 82.8(3) 3 1_565
O18 K2 O16 59.4(2) 1_565 1_565
O2 K2 O16 136.9(2) 3 1_565
O31 K2 O4 74.0(3) . 4_565
K1' K2 O4 173.7(3) 3 4_565
O18 K2 O4 100.6(2) 1_565 4_565
O2 K2 O4 81.4(2) 3 4_565
O16 K2 O4 91.4(2) 1_565 4_565
O31 K2 S6 68.8(2) . .
K1' K2 S6 100.5(2) 3 .
O18 K2 S6 148.50(18) 1_565 .
O2 K2 S6 70.24(17) 3 .
O16 K2 S6 151.92(17) 1_565 .
O4 K2 S6 85.82(16) 4_565 .
O31 K2 Mo7 114.5(2) . 1_565
K1' K2 Mo7 79.4(2) 3 1_565
O18 K2 Mo7 28.22(15) 1_565 1_565
O2 K2 Mo7 106.47(17) 3 1_565
O16 K2 Mo7 31.42(13) 1_565 1_565
O4 K2 Mo7 94.34(15) 4_565 1_565
S6 K2 Mo7 176.66(10) . 1_565
O31 K2 K1 156.8(2) . 1_565
K1' K2 K1 49.28(19) 3 1_565
O18 K2 K1 39.01(15) 1_565 1_565
O2 K2 K1 64.45(16) 3 1_565
O16 K2 K1 88.98(15) 1_565 1_565
O4 K2 K1 128.29(15) 4_565 1_565
S6 K2 K1 114.49(10) . 1_565
Mo7 K2 K1 62.88(6) 1_565 1_565
O31 K2 K3 142.4(2) . 3
K1' K2 K3 105.8(2) 3 3
O18 K2 K3 38.27(15) 1_565 3
O2 K2 K3 53.06(16) 3 3
O16 K2 K3 84.40(15) 1_565 3
O4 K2 K3 70.87(14) 4_565 3
S6 K2 K3 120.56(9) . 3
Mo7 K2 K3 56.50(5) 1_565 3
K1 K2 K3 57.72(6) 1_565 3
O5 K2' K1 101.5(3) . 3_545
O5 K2' K3 101.3(3) . .
K1 K2' K3 98.3(3) 3_545 .
O5 K2' O27 111.1(4) . .
K1 K2' O27 132.8(4) 3_545 .
K3 K2' O27 107.3(4) . .
O5 K2' S2 168.6(4) . 1_545
K1 K2' S2 76.9(2) 3_545 1_545
K3 K2' S2 68.01(19) . 1_545
O27 K2' S2 76.9(3) . 1_545
O5 K2' S1 54.3(2) . .
K1 K2' S1 124.9(3) 3_545 .
K3 K2' S1 132.0(3) . .
O27 K2' S1 60.0(3) . .
S2 K2' S1 135.7(2) 1_545 .
O5 K2' Mo8 25.29(17) . .
K1 K2' Mo8 83.5(2) 3_545 .
K3 K2' Mo8 86.6(2) . .
O27 K2' Mo8 135.9(4) . .
S2 K2' Mo8 144.9(2) 1_545 .
S1 K2' Mo8 79.33(16) . .
O25' K3' O13 93.1(7) 1_545 .
O25' K3' O9 100.3(6) 1_545 2_445
O13 K3' O9 128.7(4) . 2_445
O25' K3' O25 12.7(13) 1_545 1_545
O13 K3' O25 81.6(13) . 1_545
O9 K3' O25 103.3(12) 2_445 1_545
O25' K3' O32 134.5(8) 1_545 1_545
O13 K3' O32 114.6(4) . 1_545
O9 K3' O32 90.0(3) 2_445 1_545
O25 K3' O32 145.7(13) 1_545 1_545
O25' K3' S3 136.2(7) 1_545 .
O13 K3' S3 61.8(2) . .
O9 K3' S3 75.1(3) 2_445 .
O25 K3' S3 124.5(13) 1_545 .
O32 K3' S3 89.3(3) 1_545 .
O25' K3' S5 93.7(6) 1_545 .
O13 K3' S5 62.6(2) . .
O9 K3' S5 161.1(3) 2_445 .
O25 K3' S5 93.1(12) 1_545 .
O32 K3' S5 71.1(3) 1_545 .
S3 K3' S5 103.4(3) . .
O25' K3' S4 69.0(7) 1_545 1_545
O13 K3' S4 130.7(3) . 1_545
O9 K3' S4 100.2(3) 2_445 1_545
O25 K3' S4 80.8(13) 1_545 1_545
O32 K3' S4 65.6(3) 1_545 1_545
S3 K3' S4 154.6(3) . 1_545
S5 K3' S4 72.86(19) . 1_545
O25' K3' K4' 48.8(10) 1_545 3_455
O13 K3' K4' 62.7(8) . 3_455
O9 K3' K4' 90.3(7) 2_445 3_455
O25 K3' K4' 37.5(15) 1_545 3_455
O32 K3' K4' 176.5(8) 1_545 3_455
S3 K3' K4' 87.4(7) . 3_455
S5 K3' K4' 108.6(7) . 3_455
S4 K3' K4' 117.8(7) 1_545 3_455
O25' K3' Mo5 95.3(6) 1_545 .
O13 K3' Mo5 27.93(17) . .
O9 K3' Mo5 153.2(3) 2_445 .
O25 K3' Mo5 87.6(12) 1_545 .
O32 K3' Mo5 94.5(3) 1_545 .
S3 K3' Mo5 78.59(19) . .
S5 K3' Mo5 34.70(10) . .
S4 K3' Mo5 105.7(2) 1_545 .
K4' K3' Mo5 83.7(7) 3_455 .
O25' K3' Mo4 116.0(7) 1_545 .
O13 K3' Mo4 27.77(18) . .
O9 K3' Mo4 106.2(3) 2_445 .
O25 K3' Mo4 103.4(13) 1_545 .
O32 K3' Mo4 102.9(3) 1_545 .
S3 K3' Mo4 34.18(10) . .
S5 K3' Mo4 78.54(18) . .
S4 K3' Mo4 151.3(3) 1_545 .
K4' K3' Mo4 73.6(8) 3_455 .
Mo5 K3' Mo4 47.04(10) . .
O25' K3' Mo2 84.8(6) 1_545 2_445
O13 K3' Mo2 105.1(3) . 2_445
O9 K3' Mo2 29.57(17) 2_445 2_445
O25 K3' Mo2 82.7(12) 1_545 2_445
O32 K3' Mo2 118.4(3) 1_545 2_445
S3 K3' Mo2 69.93(16) . 2_445
S5 K3' Mo2 167.5(3) . 2_445
S4 K3' Mo2 117.8(2) 1_545 2_445
K4' K3' Mo2 61.4(7) 3_455 2_445
Mo5 K3' Mo2 133.0(2) . 2_445
Mo4 K3' Mo2 90.92(18) . 2_445
K2' K3 O24 137.7(2) . .
K2' K3 O18 80.3(2) . 3_545
O24 K3 O18 58.1(2) . 3_545
K2' K3 O15 100.9(2) . 4_656
O24 K3 O15 93.6(2) . 4_656
O18 K3 O15 119.3(2) 3_545 4_656
K2' K3 O14 94.3(2) . 4_656
O24 K3 O14 127.9(2) . 4_656
O18 K3 O14 170.6(2) 3_545 4_656
O15 K3 O14 69.2(2) 4_656 4_656
K2' K3 O6 116.1(2) . 1_545
O24 K3 O6 81.7(2) . 1_545
O18 K3 O6 100.7(2) 3_545 1_545
O15 K3 O6 129.4(2) 4_656 1_545
O14 K3 O6 74.6(2) 4_656 1_545
K2' K3 S6 150.5(2) . 4_656
O24 K3 S6 69.27(16) . 4_656
O18 K3 S6 127.30(17) 3_545 4_656
O15 K3 S6 58.87(16) 4_656 4_656
O14 K3 S6 59.64(16) 4_656 4_656
O6 K3 S6 72.77(15) 1_545 4_656
K2' K3 S2 63.91(18) . 1_545
O24 K3 S2 103.07(17) . 1_545
O18 K3 S2 68.13(16) 3_545 1_545
O15 K3 S2 162.81(18) 4_656 1_545
O14 K3 S2 102.63(16) 4_656 1_545
O6 K3 S2 58.35(14) 1_545 1_545
S6 K3 S2 131.10(10) 4_656 1_545
K2' K3 Mo1 100.92(18) . 1_545
O24 K3 Mo1 79.07(17) . 1_545
O18 K3 Mo1 77.80(16) 3_545 1_545
O15 K3 Mo1 154.33(17) 4_656 1_545
O14 K3 Mo1 95.81(17) 4_656 1_545
O6 K3 Mo1 25.61(13) 1_545 1_545
S6 K3 Mo1 95.74(8) 4_656 1_545
S2 K3 Mo1 37.35(5) 1_545 1_545
K2' K3 Mo7 100.29(18) . 3_545
O24 K3 Mo7 42.53(14) . 3_545
O18 K3 Mo7 24.16(15) 3_545 3_545
O15 K3 Mo7 127.70(16) 4_656 3_545
O14 K3 Mo7 154.09(19) 4_656 3_545
O6 K3 Mo7 79.76(14) 1_545 3_545
S6 K3 Mo7 109.11(8) 4_656 3_545
S2 K3 Mo7 65.90(6) 1_545 3_545
Mo1 K3 Mo7 60.57(4) 1_545 3_545
K2' K3 Mo5 116.27(19) . 4_656
O24 K3 Mo5 105.31(16) . 4_656
O18 K3 Mo5 163.36(17) 3_545 4_656
O15 K3 Mo5 59.13(14) 4_656 4_656
O14 K3 Mo5 23.50(14) 4_656 4_656
O6 K3 Mo5 73.57(14) 1_545 4_656
S6 K3 Mo5 36.29(5) 4_656 4_656
S2 K3 Mo5 118.67(8) 1_545 4_656
Mo1 K3 Mo5 98.76(6) 1_545 4_656
Mo7 K3 Mo5 141.41(7) 3_545 4_656
K2' K3 Mo6 120.69(19) . 4_656
O24 K3 Mo6 84.86(15) . 4_656
O18 K3 Mo6 129.19(17) 3_545 4_656
O15 K3 Mo6 22.70(15) 4_656 4_656
O14 K3 Mo6 60.18(14) 4_656 4_656
O6 K3 Mo6 107.33(15) 1_545 4_656
S6 K3 Mo6 36.26(5) 4_656 4_656
S2 K3 Mo6 161.51(9) 1_545 4_656
Mo1 K3 Mo6 131.68(7) 1_545 4_656
Mo7 K3 Mo6 126.29(6) 3_545 4_656
Mo5 K3 Mo6 42.85(3) 4_656 4_656
O28 K4' K4 166(4) 3_465 .
O28 K4' O25 68(3) 3_465 3_465
K4 K4' O25 126(3) . 3_465
O28 K4' O7 86(2) 3_465 4_565
K4 K4' O7 92(2) . 4_565
O25 K4' O7 99(2) 3_465 4_565
O28 K4' O12 74(2) 3_465 .
K4 K4' O12 96(2) . .
O25 K4' O12 122(2) 3_465 .
O7 K4' O12 120.5(16) 4_565 .
O28 K4' O25' 65(2) 3_465 3_465
K4 K4' O25' 129(3) . 3_465
O25 K4' O25' 6.9(16) 3_465 3_465
O7 K4' O25' 92.0(15) 4_565 3_465
O12 K4' O25' 124.5(18) . 3_465
O28 K4' O11 96(2) 3_465 .
K4 K4' O11 86(2) . .
O25 K4' O11 83.0(19) 3_465 .
O7 K4' O11 178(2) 4_565 .
O12 K4' O11 59.5(9) . .
O25' K4' O11 89.6(13) 3_465 .
O28 K4' K4 155(3) 3_465 3_455
K4 K4' K4 32.3(15) . 3_455
O25 K4' K4 101(2) 3_465 3_455
O7 K4' K4 118.5(17) 4_565 3_455
O12 K4' K4 96.3(13) . 3_455
O25' K4' K4 106.1(14) 3_465 3_455
O11 K4' K4 59.6(9) . 3_455
O28 K4' Mo4 92(2) 3_465 .
K4 K4' Mo4 83(2) . .
O25 K4' Mo4 106(2) 3_465 .
O7 K4' Mo4 152.8(16) 4_565 .
O12 K4' Mo4 34.4(5) . .
O25' K4' Mo4 111.7(14) 3_465 .
O11 K4' Mo4 26.6(4) . .
K4 K4' Mo4 68.9(9) 3_455 .
O28 K4' K3' 94(2) 3_465 3_455
K4 K4' K3' 97(2) . 3_455
O25 K4' K3' 46.7(16) 3_465 3_455
O7 K4' K3' 62.3(9) 4_565 3_455
O12 K4' K3' 166.9(18) . 3_455
O25' K4' K3' 43.2(8) 3_465 3_455
O11 K4' K3' 118.2(13) . 3_455
K4 K4' K3' 92.6(11) 3_455 3_455
Mo4 K4' K3' 144.8(13) . 3_455
O28 K4' Mo5 97(2) 3_465 .
K4 K4' Mo5 70.6(19) . .
O25 K4' Mo5 152(2) 3_465 .
O7 K4' Mo5 102.9(13) 4_565 .
O12 K4' Mo5 30.9(5) . .
O25' K4' Mo5 155.4(17) 3_465 .
O11 K4' Mo5 76.1(9) . .
K4 K4' Mo5 84.0(11) 3_455 .
Mo4 K4' Mo5 50.3(6) . .
K3' K4' Mo5 161.0(13) 3_455 .
O28 K4' Mo2 70(2) 3_465 4_565
K4 K4' Mo2 108(2) . 4_565
O25 K4' Mo2 88.9(19) 3_465 4_565
O7 K4' Mo2 16.0(5) 4_565 4_565
O12 K4' Mo2 116.9(14) . 4_565
O25' K4' Mo2 82.1(12) 3_465 4_565
O11 K4' Mo2 166.2(17) . 4_565
K4 K4' Mo2 133.4(14) 3_455 4_565
Mo4 K4' Mo2 151.2(13) . 4_565
K3' K4' Mo2 61.8(7) 3_455 4_565
Mo5 K4' Mo2 107.6(10) . 4_565
K4' K4 K4 129(2) . 3_455
K4' K4 O28 7(2) . 3_465
K4 K4 O28 133.5(7) 3_455 3_465
K4' K4 O30' 123(2) . 3_455
K4 K4 O30' 107.4(12) 3_455 3_455
O28 K4 O30' 118.7(11) 3_465 3_455
K4' K4 O13 105(2) . .
K4 K4 O13 72.3(4) 3_455 .
O28 K4 O13 100.8(4) 3_465 .
O30' K4 O13 89.4(11) 3_455 .
K4' K4 O7 62(2) . 4_565
K4 K4 O7 150.1(5) 3_455 4_565
O28 K4 O7 61.3(3) 3_465 4_565
O30' K4 O7 69.7(10) 3_455 4_565
O13 K4 O7 135.8(3) . 4_565
K4' K4 O11 143(2) . 3_455
K4 K4 O11 72.2(5) 3_455 3_455
O28 K4 O11 145.1(4) 3_465 3_455
O30' K4 O11 50.0(10) 3_455 3_455
O13 K4 O11 110.9(4) . 3_455
O7 K4 O11 85.3(3) 4_565 3_455
K4' K4 O13 102(2) . 3_455
K4 K4 O13 65.2(4) 3_455 3_455
O28 K4 O13 108.1(4) 3_465 3_455
O30' K4 O13 102.8(11) 3_455 3_455
O13 K4 O13 137.5(3) . 3_455
O7 K4 O13 86.1(3) 4_565 3_455
O11 K4 O13 56.2(3) 3_455 3_455
K4' K4 O14 95(2) . .
K4 K4 O14 120.4(6) 3_455 .
O28 K4 O14 88.4(4) 3_465 .
O30' K4 O14 47.9(10) 3_455 .
O13 K4 O14 57.5(2) . .
O7 K4 O14 80.7(3) 4_565 .
O11 K4 O14 96.4(4) 3_455 .
O13 K4 O14 150.6(4) 3_455 .
K4' K4 K4' 147.7(15) . 3_455
K4 K4 K4' 18.5(9) 3_455 3_455
O28 K4 K4' 151.8(9) 3_465 3_455
O30' K4 K4' 88.9(14) 3_455 3_455
O13 K4 K4' 71.7(8) . 3_455
O7 K4 K4' 142.1(9) 4_565 3_455
O11 K4 K4' 57.4(9) 3_455 3_455
O13 K4 K4' 68.1(8) 3_455 3_455
O14 K4 K4' 108.2(9) . 3_455
K4' K4 O11 70(2) . .
K4 K4 O11 66.9(4) 3_455 .
O28 K4 O11 71.4(4) 3_465 .
O30' K4 O11 145.7(11) 3_455 .
O13 K4 O11 56.4(2) . .
O7 K4 O11 132.4(5) 4_565 .
O11 K4 O11 139.1(3) 3_455 .
O13 K4 O11 104.4(3) 3_455 .
O14 K4 O11 103.9(3) . .
K4' K4 O11 82.4(8) 3_455 .
K4' K4 O12 60(2) . .
K4 K4 O12 110.0(4) 3_455 .
O28 K4 O12 55.3(3) 3_465 .
O30' K4 O12 102.7(10) 3_455 .
O13 K4 O12 46.4(2) . .
O7 K4 O12 99.4(3) 4_565 .
O11 K4 O12 149.0(4) 3_455 .
O13 K4 O12 154.2(4) 3_455 .
O14 K4 O12 54.8(2) . .
K4' K4 O12 116.1(8) 3_455 .
O11 K4 O12 53.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O6 1.686(7) .
Mo1 O17 2.060(6) 3
Mo1 O5 2.091(7) .
Mo1 S1 2.327(3) .
Mo1 S2 2.332(3) .
Mo1 Mo2 2.8458(12) .
Mo1 K3 3.776(3) 1_565
Mo2 O7 1.691(7) .
Mo2 O8 2.104(7) .
Mo2 O9 2.158(7) .
Mo2 O21 2.251(7) .
Mo2 S2 2.326(3) .
Mo2 S1 2.329(3) .
Mo2 K4' 4.08(4) 4_666
Mo2 K3' 4.101(8) 2_455
Mo3 O10 1.693(7) .
Mo3 O8 2.085(7) .
Mo3 O9 2.138(7) .
Mo3 S3 2.316(3) .
Mo3 S4 2.323(3) .
Mo3 O21 2.347(7) .
Mo3 Mo4 2.8508(13) .
Mo4 O11 1.691(8) .
Mo4 O13 2.113(8) .
Mo4 O12 2.116(7) .
Mo4 S3 2.309(3) .
Mo4 S4 2.325(3) .
Mo4 O20 2.345(7) .
Mo4 K4' 3.71(4) .
Mo4 K4 3.791(7) .
Mo4 K4 3.923(9) 3_455
Mo4 K3' 4.098(9) .
Mo5 O14 1.691(7) .
Mo5 O13 2.112(7) .
Mo5 O12 2.115(8) .
Mo5 O20 2.282(7) .
Mo5 S6 2.320(3) .
Mo5 S5 2.331(3) .
Mo5 Mo6 2.8485(12) .
Mo5 K4 3.733(7) .
Mo5 K3 3.899(2) 4
Mo5 K4' 3.96(4) .
Mo5 K3' 4.089(9) .
Mo6 O15 1.684(7) .
Mo6 O3 2.045(7) 3
Mo6 O16 2.069(7) .
Mo6 S5 2.317(3) .
Mo6 S6 2.319(3) .
Mo6 K3 3.899(2) 4
Mo7 O19 1.715(7) .
Mo7 O18 1.725(7) .
Mo7 O16 1.875(7) .
Mo7 O17 1.922(6) .
Mo7 O3 2.179(6) 3
Mo7 K2 3.569(3) 1_545
Mo7 K3 3.857(2) 3_545
Mo7 K1 4.085(3) .
Mo7 K1' 4.099(10) 3_545
Mo8 O2 1.716(7) .
Mo8 O4 1.728(7) .
Mo8 O5 1.892(7) .
Mo8 O3 1.942(7) .
Mo8 O17 2.197(7) 3
Mo8 O1 2.495(7) .
Mo8 K2' 3.933(8) .
S1 K2' 3.729(8) .
S2 K2' 3.329(9) 1_565
S2 K3 3.437(3) 1_565
S3 K3' 3.219(9) .
S4 K3' 3.536(9) 1_565
S5 K3' 3.249(9) .
S6 K2 3.133(4) .
S6 K3 3.386(3) 4
O1 K1 2.802(8) 3_545
O2 K2 2.801(8) 3
O3 Mo6 2.045(7) 3
O3 Mo7 2.179(6) 3
O4 K2 3.025(7) 4_666
O5 K2' 2.688(11) .
O6 K3 2.981(8) 1_565
O7 K4' 2.66(4) 4_666
O7 K4 3.005(11) 4_666
O9 K3' 2.818(11) 2_455
O11 K4' 3.00(4) .
O11 K4 3.073(15) 3_455
O11 K4 3.181(12) .
O12 K4' 2.80(4) .
O12 K4 3.206(11) .
O13 K3' 2.722(12) .
O13 K4 2.938(10) .
O13 K4 3.084(10) 3_455
O14 K3 2.909(7) 4
O14 K4 3.100(11) .
O15 K3 2.839(8) 4
O16 K2 2.808(8) 1_545
O17 Mo1 2.060(6) 3
O17 Mo8 2.197(7) 3
O18 K1 2.683(8) .
O18 K2 2.788(8) 1_545
O18 K3 2.823(7) 3_545
O18 K1' 3.359(11) 3_545
O19 K1 2.756(7) 3_545
O19 K1' 2.935(11) .
O20 C1 1.254(12) .
O21 C2 1.267(11) .
O22 C3 1.233(12) .
O23 C4 1.250(12) .
O24 K3 2.814(8) .
O25 O25' 0.64(6) .
O25 K4' 2.38(8) 3_465
O25 K3' 2.85(6) 1_565
O25 K4 3.32(7) 3_465
O25' K3' 2.67(3) 1_565
O25' K4' 2.93(6) 3_465
O27 K2' 2.859(14) .
O28 K4' 1.26(5) 3_465
O28 K4 2.540(17) 3_465
O29 K1 2.713(9) .
O29 K1' 2.800(13) .
O30 O30' 1.71(5) .
O30' K4 2.67(5) 3_455
O31 K2 2.757(10) .
O32 K3' 2.901(13) 1_565
C1 C2 1.426(13) .
C1 C4 1.454(14) .
C2 C3 1.449(13) .
C3 C4 1.510(14) .
C3 K1' 3.282(14) 3
C4 K1' 3.397(15) 3
K1' K2 2.779(9) 3
K1' K1 3.181(9) 3_545
K1' C3 3.282(14) 3
K1' O18 3.359(11) 3_545
K1' C4 3.397(15) 3
K1' K1 3.999(11) .
K1' Mo7 4.099(10) 3_545
K1 K2' 2.748(9) 3_545
K1 O19 2.756(7) 3_545
K1 O1 2.802(8) 3_545
K1 K1' 3.181(9) 3_545
K1 K3 4.165(3) 3_545
K1 K2 4.196(4) 1_545
K1 K1 5.004(5) 3_545
K2 K1' 2.779(9) 3
K2 O18 2.788(8) 1_565
K2 O2 2.801(8) 3
K2 O16 2.808(8) 1_565
K2 O4 3.025(7) 4_565
K2 Mo7 3.569(3) 1_565
K2 K1 4.196(4) 1_565
K2 K3 4.423(4) 3
K2' K1 2.748(9) 3_545
K2' K3 2.758(9) .
K2' S2 3.329(8) 1_545
K3' O25' 2.67(3) 1_545
K3' O9 2.818(11) 2_445
K3' O25 2.85(6) 1_545
K3' O32 2.901(13) 1_545
K3' S4 3.536(9) 1_545
K3' K4' 3.89(4) 3_455
K3' Mo2 4.101(8) 2_445
K3 O18 2.823(7) 3_545
K3 O15 2.839(8) 4_656
K3 O14 2.909(7) 4_656
K3 O6 2.981(8) 1_545
K3 S6 3.386(3) 4_656
K3 S2 3.437(3) 1_545
K3 Mo1 3.776(3) 1_545
K3 Mo7 3.857(2) 3_545
K3 Mo5 3.899(2) 4_656
K3 Mo6 3.899(2) 4_656
K4' O28 1.26(5) 3_465
K4' K4 1.30(5) .
K4' O25 2.38(8) 3_465
K4' O7 2.66(4) 4_565
K4' O25' 2.93(6) 3_465
K4' K4 3.17(5) 3_455
K4' K3' 3.89(4) 3_455
K4' Mo2 4.08(4) 4_565
K4 K4 2.187(18) 3_455
K4 O28 2.540(17) 3_465
K4 O30' 2.67(5) 3_455
K4 O7 3.005(11) 4_565
K4 O11 3.073(15) 3_455
K4 O13 3.084(10) 3_455
K4 K4' 3.17(5) 3_455
