#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/88/7118898.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_7118898
loop_
_publ_author_name
'Zang, Hongying'
'Surman, Andrew'
'Long, Deliang'
'Cronin, Leroy'
'Miras, Haralampos N.'
_publ_section_title
;
 Exploiting the equilibrium dynamics in the self-assembly of inorganic
 macrocycles based upon polyoxothiometalate building blocks.
;
_journal_issue                   58
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9109
_journal_page_last               9112
_journal_paper_doi               10.1039/c6cc01041e
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C12 H96 K3 Mo16 N O74 S16'
_chemical_formula_weight         3604.19
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'F map'
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-02-01 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.634(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.6782(10)
_cell_length_b                   11.2433(5)
_cell_length_c                   23.3822(11)
_cell_measurement_reflns_used    9778
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.6
_cell_measurement_theta_min      2.30
_cell_volume                     5151.2(4)
_computing_cell_refinement       Apex2
_computing_data_collection       Apex2
_computing_data_reduction        Apex2
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex II Quasar'
_diffrn_measurement_method       'ω & π scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34709
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.838
_diffrn_source                   '30 W microfocus sealed tube, Quazar\"i?1/2'
_exptl_absorpt_coefficient_mu    2.418
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.324
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.83
_refine_diff_density_min         -1.19
_refine_diff_density_rms         0.20
_refine_ls_extinction_coef       0.00013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0693P)²+109.8552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4867
_reflns_number_total             5319
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc01041e2.cif
_cod_data_source_block           hz3482
_cod_depositor_comments
;Adding full bibliography for 7118898--7118899.cif.

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct method' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               7118898
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.830
_shelx_estimated_absorpt_t_max   0.868
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mo1 Mo 0.21708(4) 0.5000 0.00706(3) 0.02565(19) Uani 1 2 d S T P
Mo2 Mo 0.13404(4) 0.5000 -0.11401(3) 0.02385(19) Uani 1 2 d S T P
Mo3 Mo 0.03302(4) 0.5000 -0.25613(3) 0.02227(18) Uani 1 2 d S T P
Mo4 Mo -0.06165(4) 0.5000 -0.37464(3) 0.02030(18) Uani 1 2 d S T P
Mo5 Mo -0.22703(4) 0.5000 -0.44235(3) 0.01866(18) Uani 1 2 d S T P
Mo6 Mo -0.31343(4) 0.5000 -0.15153(3) 0.0286(2) Uani 1 2 d S T P
Mo7 Mo -0.34577(4) 0.5000 -0.40430(3) 0.02002(18) Uani 1 2 d S T P
Mo8 Mo -0.38259(4) 0.5000 -0.27779(3) 0.0266(2) Uani 1 2 d S T P
S1 S 0.16169(9) 0.33789(16) -0.04914(7) 0.0341(4) Uani 1 1 d . . .
S2 S -0.02460(8) 0.66114(15) -0.30990(6) 0.0273(3) Uani 1 1 d . . .
S3 S -0.27932(8) 0.66043(13) -0.41353(7) 0.0245(3) Uani 1 1 d . . .
S4 S -0.33476(9) 0.66126(16) -0.21631(7) 0.0328(4) Uani 1 1 d . . .
K1' K 0.0000 0.6434(15) 0.0000 0.090(4) Uani 0.4 2 d S T P
K1 K 0.0000 0.727(5) 0.0000 0.073(11) Uani 0.1 2 d S T P
K2 K -0.5246(2) 0.6300(6) -0.4249(2) 0.094(2) Uani 0.5 1 d . . P
O1 O 0.2501(3) 0.3917(5) 0.08399(19) 0.0377(11) Uani 1 1 d . . .
O2 O 0.2915(4) 0.5000 -0.0081(3) 0.0388(17) Uani 1 2 d S T P
O3 O 0.1225(4) 0.5000 0.0449(3) 0.0434(19) Uani 1 2 d S T P
O4 O 0.0290(4) 0.5000 -0.0897(3) 0.0449(19) Uani 1 2 d S T P
O5 O 0.1994(3) 0.5000 -0.1425(3) 0.0340(15) Uani 1 2 d S T P
O6 O 0.0682(2) 0.3920(5) -0.18003(18) 0.0347(11) Uani 1 1 d . . .
O7 O 0.1055(3) 0.5000 -0.2748(3) 0.0285(13) Uani 1 2 d S T P
O8 O -0.0561(3) 0.5000 -0.2027(3) 0.0406(18) Uani 1 2 d S T P
O9 O -0.0077(3) 0.5000 -0.4152(3) 0.0270(13) Uani 1 2 d S T P
O10 O -0.1406(2) 0.6070(4) -0.43234(17) 0.0223(8) Uani 1 1 d . . .
O11 O -0.1538(3) 0.5000 -0.3425(2) 0.0239(13) Uani 1 2 d S T P
O12 O -0.2608(3) 0.5000 -0.5187(3) 0.0266(13) Uani 1 2 d S T P
O13 O -0.4105(3) 0.5000 -0.4700(3) 0.0302(14) Uani 1 2 d S T P
O14 O -0.3926(2) 0.6080(4) -0.35428(18) 0.0277(9) Uani 1 1 d . . .
O15 O -0.2841(3) 0.5000 -0.3024(2) 0.0255(13) Uani 1 2 d S T P
O16 O -0.4641(3) 0.5000 -0.2786(3) 0.0404(17) Uani 1 2 d S T P
O17 O -0.3825(4) 0.5000 -0.1283(3) 0.0401(17) Uani 1 2 d S T P
O18 O -0.1927(4) 0.5000 -0.1611(3) 0.0373(17) Uani 1 2 d S T P
O19 O 0.1921(5) 0.1885(10) 0.1080(5) 0.112(3) Uiso 1 1 d . . .
O20 O 0.5561(18) 0.5000 -0.023(2) 0.071(15) Uani 0.2 2 d S T P
O21 O 0.0757(9) 0.8972(14) -0.0297(12) 0.115(8) Uani 0.5 1 d . . P
O22 O 0.4524(12) 0.319(3) -0.0809(10) 0.066(8) Uani 0.25 1 d . . P
O23 O -0.3527(3) 0.8320(6) -0.3432(3) 0.0588(16) Uiso 1 1 d . . .
O24 O -0.5000 0.7640(15) -0.5000 0.056(4) Uani 0.5 2 d S T P
O25 O 0.5080(4) 0.3188(8) -0.1751(4) 0.080(2) Uani 0.9 1 d . . P
O26 O -0.1419(3) 0.8384(4) -0.4009(2) 0.0390(11) Uani 1 1 d . . .
O27 O 0.0539(3) 0.3611(5) -0.4809(3) 0.0133(11) Uiso 0.6 1 d . . P
O27' O 0.1056(5) 0.3937(9) -0.4589(4) 0.0195(19) Uiso 0.4 1 d . . P
O28 O -0.1657(8) 0.8402(14) -0.2489(7) 0.054(4) Uiso 0.4 1 d . . P
O28' O -0.1091(5) 0.8858(9) -0.2772(4) 0.034(2) Uiso 0.5 1 d . . P
O29 O -0.2420(6) 0.8913(12) -0.2381(6) 0.060(3) Uiso 0.5 1 d . . P
C1 C -0.2213(5) 0.5000 -0.2735(4) 0.0268(18) Uani 1 2 d S T P
C2 C -0.1624(5) 0.5000 -0.2916(4) 0.0274(19) Uani 1 2 d S T P
C3 C -0.1184(5) 0.5000 -0.2292(4) 0.037(2) Uani 1 2 d S T P
C4 C -0.1808(5) 0.5000 -0.2107(4) 0.035(2) Uani 1 2 d S T 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'
K K 0.2009 0.2494 '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'
N N 0.0061 0.0033 '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'
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
O2 Mo1 O1 96.4(2) . 6_565
O2 Mo1 O1 96.4(2) . .
O1 Mo1 O1 71.0(3) 6_565 .
O2 Mo1 S1 101.47(14) . .
O1 Mo1 S1 155.09(16) 6_565 .
O1 Mo1 S1 89.79(14) . .
O2 Mo1 S1 101.47(14) . 6_565
O1 Mo1 S1 89.79(14) 6_565 6_565
O1 Mo1 S1 155.09(16) . 6_565
S1 Mo1 S1 103.33(9) . 6_565
O2 Mo1 O3 171.0(3) . .
O1 Mo1 O3 76.33(19) 6_565 .
O1 Mo1 O3 76.33(19) . .
S1 Mo1 O3 84.00(11) . .
S1 Mo1 O3 83.99(11) 6_565 .
O2 Mo1 Mo2 95.3(2) . .
O1 Mo1 Mo2 142.44(14) 6_565 .
O1 Mo1 Mo2 142.44(14) . .
S1 Mo1 Mo2 52.88(4) . .
S1 Mo1 Mo2 52.89(4) 6_565 .
O3 Mo1 Mo2 93.67(16) . .
O5 Mo2 O6 97.1(2) . 6_565
O5 Mo2 O6 97.1(2) . .
O6 Mo2 O6 71.0(3) 6_565 .
O5 Mo2 S1 101.34(14) . .
O6 Mo2 S1 154.76(16) 6_565 .
O6 Mo2 S1 89.59(14) . .
O5 Mo2 S1 101.35(14) . 6_565
O6 Mo2 S1 89.59(14) 6_565 6_565
O6 Mo2 S1 154.76(16) . 6_565
S1 Mo2 S1 103.38(9) . 6_565
O5 Mo2 O4 170.9(3) . .
O6 Mo2 O4 75.60(18) 6_565 .
O6 Mo2 O4 75.60(18) . .
S1 Mo2 O4 84.17(11) . .
S1 Mo2 O4 84.17(11) 6_565 .
O5 Mo2 Mo1 95.1(2) . .
O6 Mo2 Mo1 142.22(13) 6_565 .
O6 Mo2 Mo1 142.22(13) . .
S1 Mo2 Mo1 52.91(4) . .
S1 Mo2 Mo1 52.91(4) 6_565 .
O4 Mo2 Mo1 93.96(16) . .
O7 Mo3 O6 97.1(2) . .
O7 Mo3 O6 97.1(2) . 6_565
O6 Mo3 O6 71.3(3) . 6_565
O7 Mo3 S2 101.84(13) . 6_565
O6 Mo3 S2 89.23(14) . 6_565
O6 Mo3 S2 154.32(15) 6_565 6_565
O7 Mo3 S2 101.84(13) . .
O6 Mo3 S2 154.32(15) . .
O6 Mo3 S2 89.23(14) 6_565 .
S2 Mo3 S2 103.45(8) 6_565 .
O7 Mo3 Mo4 98.0(2) . .
O6 Mo3 Mo4 141.08(13) . .
O6 Mo3 Mo4 141.09(13) 6_565 .
S2 Mo3 Mo4 52.60(4) 6_565 .
S2 Mo3 Mo4 52.60(4) . .
O9 Mo4 O10 98.9(2) . 6_565
O9 Mo4 O10 98.9(2) . .
O10 Mo4 O10 68.9(2) 6_565 .
O9 Mo4 O11 166.0(3) . .
O10 Mo4 O11 69.69(15) 6_565 .
O10 Mo4 O11 69.69(15) . .
O9 Mo4 S2 103.14(13) . 6_565
O10 Mo4 S2 89.93(12) 6_565 6_565
O10 Mo4 S2 151.50(12) . 6_565
O11 Mo4 S2 85.49(10) . 6_565
O9 Mo4 S2 103.14(13) . .
O10 Mo4 S2 151.50(12) 6_565 .
O10 Mo4 S2 89.93(12) . .
O11 Mo4 S2 85.49(10) . .
S2 Mo4 S2 102.20(8) 6_565 .
O9 Mo4 Mo3 100.1(2) . .
O10 Mo4 Mo3 140.35(11) 6_565 .
O10 Mo4 Mo3 140.35(11) . .
O11 Mo4 Mo3 93.88(14) . .
S2 Mo4 Mo3 51.95(4) 6_565 .
S2 Mo4 Mo3 51.95(4) . .
O12 Mo5 O10 99.6(2) . 6_565
O12 Mo5 O10 99.6(2) . .
O10 Mo5 O10 69.7(2) 6_565 .
O12 Mo5 S3 103.49(13) . .
O10 Mo5 S3 150.86(12) 6_565 .
O10 Mo5 S3 88.93(12) . .
O12 Mo5 S3 103.49(13) . 6_565
O10 Mo5 S3 88.93(12) 6_565 6_565
O10 Mo5 S3 150.86(12) . 6_565
S3 Mo5 S3 102.59(8) . 6_565
O12 Mo5 O11 165.2(3) . .
O10 Mo5 O11 68.50(15) 6_565 .
O10 Mo5 O11 68.50(15) . .
S3 Mo5 O11 85.58(10) . .
S3 Mo5 O11 85.58(10) 6_565 .
O12 Mo5 Mo7 102.8(2) . .
O10 Mo5 Mo7 138.31(11) 6_565 .
O10 Mo5 Mo7 138.31(11) . .
S3 Mo5 Mo7 51.87(4) . .
S3 Mo5 Mo7 51.87(4) 6_565 .
O11 Mo5 Mo7 92.04(14) . .
O17 Mo6 O1 98.5(2) . 5_565
O17 Mo6 O1 98.5(2) . 2
O1 Mo6 O1 71.3(3) 5_565 2
O17 Mo6 S4 101.98(15) . .
O1 Mo6 S4 88.88(14) 5_565 .
O1 Mo6 S4 153.35(16) 2 .
O17 Mo6 S4 101.98(15) . 6_565
O1 Mo6 S4 153.35(16) 5_565 6_565
O1 Mo6 S4 88.88(14) 2 6_565
S4 Mo6 S4 103.25(8) . 6_565
O17 Mo6 Mo8 97.9(2) . .
O1 Mo6 Mo8 140.47(13) 5_565 .
O1 Mo6 Mo8 140.47(13) 2 .
S4 Mo6 Mo8 52.54(4) . .
S4 Mo6 Mo8 52.54(4) 6_565 .
O13 Mo7 O14 97.7(2) . 6_565
O13 Mo7 O14 97.7(2) . .
O14 Mo7 O14 69.8(3) 6_565 .
O13 Mo7 O15 162.6(3) . .
O14 Mo7 O15 68.36(16) 6_565 .
O14 Mo7 O15 68.36(16) . .
O13 Mo7 S3 103.69(13) . .
O14 Mo7 S3 152.20(12) 6_565 .
O14 Mo7 S3 89.69(13) . .
O15 Mo7 S3 87.01(10) . .
O13 Mo7 S3 103.69(13) . 6_565
O14 Mo7 S3 89.69(13) 6_565 6_565
O14 Mo7 S3 152.20(12) . 6_565
O15 Mo7 S3 87.01(10) . 6_565
S3 Mo7 S3 102.13(8) . 6_565
O13 Mo7 Mo5 103.1(2) . .
O14 Mo7 Mo5 139.30(13) 6_565 .
O14 Mo7 Mo5 139.29(13) . .
O15 Mo7 Mo5 94.28(15) . .
S3 Mo7 Mo5 51.64(4) . .
S3 Mo7 Mo5 51.64(4) 6_565 .
O13 Mo7 K2 55.7(2) . .
O14 Mo7 K2 72.41(17) 6_565 .
O14 Mo7 K2 42.64(13) . .
O15 Mo7 K2 108.59(15) . .
S3 Mo7 K2 105.44(12) . .
S3 Mo7 K2 148.80(10) 6_565 .
Mo5 Mo7 K2 147.42(11) . .
O13 Mo7 K2 55.7(2) . 6_565
O14 Mo7 K2 42.64(13) 6_565 6_565
O14 Mo7 K2 72.41(17) . 6_565
O15 Mo7 K2 108.59(15) . 6_565
S3 Mo7 K2 148.80(10) . 6_565
S3 Mo7 K2 105.44(12) 6_565 6_565
Mo5 Mo7 K2 147.42(11) . 6_565
K2 Mo7 K2 44.5(2) . 6_565
O16 Mo8 O14 99.4(2) . .
O16 Mo8 O14 99.4(2) . 6_565
O14 Mo8 O14 70.0(2) . 6_565
O16 Mo8 O15 165.6(3) . .
O14 Mo8 O15 68.99(16) . .
O14 Mo8 O15 68.99(16) 6_565 .
O16 Mo8 S4 103.50(15) . 6_565
O14 Mo8 S4 151.14(13) . 6_565
O14 Mo8 S4 89.01(13) 6_565 6_565
O15 Mo8 S4 85.35(10) . 6_565
O16 Mo8 S4 103.50(15) . .
O14 Mo8 S4 89.00(13) . .
O14 Mo8 S4 151.14(13) 6_565 .
O15 Mo8 S4 85.35(10) . .
S4 Mo8 S4 102.25(9) 6_565 .
O16 Mo8 Mo6 100.5(2) . .
O14 Mo8 Mo6 139.41(12) . .
O14 Mo8 Mo6 139.41(12) 6_565 .
O15 Mo8 Mo6 93.95(14) . .
S4 Mo8 Mo6 52.03(4) 6_565 .
S4 Mo8 Mo6 52.03(4) . .
O16 Mo8 K2 62.3(2) . .
O14 Mo8 K2 38.75(15) . .
O14 Mo8 K2 68.76(14) 6_565 .
O15 Mo8 K2 104.48(15) . .
S4 Mo8 K2 149.55(10) 6_565 .
S4 Mo8 K2 107.17(9) . .
Mo6 Mo8 K2 151.38(7) . .
O16 Mo8 K2 62.3(2) . 6_565
O14 Mo8 K2 68.76(14) . 6_565
O14 Mo8 K2 38.75(15) 6_565 6_565
O15 Mo8 K2 104.48(15) . 6_565
S4 Mo8 K2 107.17(10) 6_565 6_565
S4 Mo8 K2 149.55(10) . 6_565
Mo6 Mo8 K2 151.38(7) . 6_565
K2 Mo8 K2 42.69(17) . 6_565
Mo2 S1 Mo1 74.21(6) . .
Mo3 S2 Mo4 75.44(5) . .
Mo3 S2 K2 143.35(11) . 8_565
Mo4 S2 K2 95.82(13) . 8_565
Mo5 S3 Mo7 76.49(5) . .
Mo6 S4 Mo8 75.43(6) . .
K1 K1' O22 42.8(6) . 4
K1 K1' O22 42.8(6) . 3_455
O22 K1' O22 85.6(13) 4 3_455
K1 K1' O4 124.4(3) . .
O22 K1' O4 144.5(6) 4 .
O22 K1' O4 90.8(6) 3_455 .
K1 K1' O4 124.4(3) . 5_565
O22 K1' O4 90.8(6) 4 5_565
O22 K1' O4 144.5(6) 3_455 5_565
O4 K1' O4 111.3(6) . 5_565
K1 K1' O3 123.8(3) . .
O22 K1' O3 94.2(6) 4 .
O22 K1' O3 137.9(6) 3_455 .
O4 K1' O3 65.7(3) . .
O4 K1' O3 77.6(4) 5_565 .
K1 K1' O3 123.8(3) . 5_565
O22 K1' O3 137.9(6) 4 5_565
O22 K1' O3 94.2(6) 3_455 5_565
O4 K1' O3 77.6(4) . 5_565
O4 K1' O3 65.7(3) 5_565 5_565
O3 K1' O3 112.5(6) . 5_565
K1 K1' K1' 180.0 . 5_565
O22 K1' K1' 137.2(6) 4 5_565
O22 K1' K1' 137.2(6) 3_455 5_565
O4 K1' K1' 55.6(3) . 5_565
O4 K1' K1' 55.6(3) 5_565 5_565
O3 K1' K1' 56.2(3) . 5_565
O3 K1' K1' 56.2(3) 5_565 5_565
K1 K1' K1 180.0 . 5_565
O22 K1' K1 137.2(6) 4 5_565
O22 K1' K1 137.2(6) 3_455 5_565
O4 K1' K1 55.6(3) . 5_565
O4 K1' K1 55.6(3) 5_565 5_565
O3 K1' K1 56.2(3) . 5_565
O3 K1' K1 56.2(3) 5_565 5_565
K1' K1' K1 0.000(1) 5_565 5_565
K1' K1 O22 119.5(15) . 4
K1' K1 O22 119.5(15) . 3_455
O22 K1 O22 121(3) 4 3_455
K1' K1 O21 135.1(8) . .
O22 K1 O21 74.8(15) 4 .
O22 K1 O21 64.1(13) 3_455 .
K1' K1 O21 135.1(8) . 2
O22 K1 O21 64.1(13) 4 2
O22 K1 O21 74.8(15) 3_455 2
O21 K1 O21 89.7(17) . 2
K1' K1 O20 155.1(7) . 3_455
O22 K1 O20 67.0(17) 4 3_455
O22 K1 O20 59.7(16) 3_455 3_455
O21 K1 O20 20.0(8) . 3_455
O21 K1 O20 69.7(13) 2 3_455
K1' K1 O20 155.1(7) . 7_565
O22 K1 O20 59.7(16) 4 7_565
O22 K1 O20 67.0(17) 3_455 7_565
O21 K1 O20 69.7(13) . 7_565
O21 K1 O20 20.0(8) 2 7_565
O20 K1 O20 49.8(14) 3_455 7_565
K1' K1 K1' 0.0 . 5_565
O22 K1 K1' 119.5(15) 4 5_565
O22 K1 K1' 119.5(15) 3_455 5_565
O21 K1 K1' 135.1(8) . 5_565
O21 K1 K1' 135.1(8) 2 5_565
O20 K1 K1' 155.1(7) 3_455 5_565
O20 K1 K1' 155.1(7) 7_565 5_565
O24 K2 O26 118.1(3) . 8_465
O24 K2 O14 95.31(19) . .
O26 K2 O14 133.3(2) 8_465 .
O24 K2 O13 81.1(3) . 5_464
O26 K2 O13 92.3(2) 8_465 5_464
O14 K2 O13 126.3(2) . 5_464
O24 K2 K2 127.3(3) . 6_565
O26 K2 K2 97.59(18) 8_465 6_565
O14 K2 K2 84.76(18) . 6_565
O13 K2 K2 58.59(17) 5_464 6_565
O24 K2 O13 73.0(3) . .
O26 K2 O13 158.9(3) 8_465 .
O14 K2 O13 57.26(16) . .
O13 K2 O13 70.9(2) 5_464 .
K2 K2 O13 63.05(14) 6_565 .
O24 K2 O27 25.3(2) . 4_454
O26 K2 O27 92.9(2) 8_465 4_454
O14 K2 O27 114.1(2) . 4_454
O13 K2 O27 83.80(19) 5_464 4_454
K2 K2 O27 141.16(12) 6_565 4_454
O13 K2 O27 97.7(2) . 4_454
O24 K2 S2 100.5(4) . 8_465
O26 K2 S2 62.46(14) 8_465 8_465
O14 K2 S2 81.03(14) . 8_465
O13 K2 S2 152.5(2) 5_464 8_465
K2 K2 S2 131.13(13) 6_565 8_465
O13 K2 S2 136.12(15) . 8_465
O27 K2 S2 86.66(18) 4_454 8_465
O24 K2 Mo7 85.1(2) . .
O26 K2 Mo7 156.6(3) 8_465 .
O14 K2 Mo7 32.02(10) . .
O13 K2 Mo7 94.77(17) 5_464 .
K2 K2 Mo7 67.74(10) 6_565 .
O13 K2 Mo7 25.56(11) . .
O27 K2 Mo7 109.99(18) 4_454 .
S2 K2 Mo7 112.71(10) 8_465 .
O24 K2 K2 37.3(3) . 2_454
O26 K2 K2 133.8(2) 8_465 2_454
O14 K2 K2 92.68(18) . 2_454
O13 K2 K2 53.78(19) 5_464 2_454
K2 K2 K2 90.0 6_565 2_454
O13 K2 K2 44.55(14) . 2_454
O27 K2 K2 57.11(13) 4_454 2_454
S2 K2 K2 136.94(12) 8_465 2_454
Mo7 K2 K2 66.63(11) . 2_454
O24 K2 Mo8 124.55(14) . .
O26 K2 Mo8 109.3(2) 8_465 .
O14 K2 Mo8 29.25(12) . .
O13 K2 Mo8 125.1(2) 5_464 .
K2 K2 Mo8 68.65(9) 6_565 .
O13 K2 Mo8 72.82(14) . .
O27 K2 Mo8 141.11(18) 4_454 .
S2 K2 Mo8 76.73(9) 8_465 .
Mo7 K2 Mo8 49.20(6) . .
K2 K2 Mo8 115.82(14) 2_454 .
O24 K2 K2 73.8(3) . 5_464
O26 K2 K2 129.4(2) 8_465 5_464
O14 K2 K2 89.04(17) . 5_464
O13 K2 K2 38.29(14) 5_464 5_464
K2 K2 K2 53.53(18) 6_565 5_464
O13 K2 K2 32.60(11) . 5_464
O27 K2 K2 91.5(2) 4_454 5_464
S2 K2 K2 168.11(18) 8_465 5_464
Mo7 K2 K2 57.03(9) . 5_464
K2 K2 K2 36.47(18) 2_454 5_464
Mo8 K2 K2 97.70(17) . 5_464
Mo6 O1 Mo1 105.3(2) 5_565 .
Mo1 O3 K1' 126.1(2) . .
Mo1 O3 K1' 126.1(2) . 5_565
K1' O3 K1' 67.5(6) . 5_565
Mo2 O4 K1' 126.0(3) . .
Mo2 O4 K1' 126.0(3) . 5_565
K1' O4 K1' 68.7(6) . 5_565
Mo3 O6 Mo2 105.1(2) . .
Mo5 O10 Mo4 101.53(17) . .
C2 O11 Mo4 134.6(6) . .
C2 O11 Mo5 134.6(6) . .
Mo4 O11 Mo5 90.8(2) . .
Mo7 O13 K2 144.8(2) . 5_464
Mo7 O13 K2 144.8(2) . 2_454
K2 O13 K2 62.8(3) 5_464 2_454
Mo7 O13 K2 98.8(2) . .
K2 O13 K2 109.1(2) 5_464 .
K2 O13 K2 81.7(3) 2_454 .
Mo7 O13 K2 98.8(2) . 6_565
K2 O13 K2 81.7(3) 5_464 6_565
K2 O13 K2 109.1(2) 2_454 6_565
K2 O13 K2 53.9(3) . 6_565
Mo8 O14 Mo7 101.47(19) . .
Mo8 O14 K2 112.0(2) . .
Mo7 O14 K2 105.34(19) . .
C1 O15 Mo8 135.5(5) . .
C1 O15 Mo7 133.5(5) . .
Mo8 O15 Mo7 91.0(2) . .
O21 O20 O21 135(4) 8_565 3_545
O21 O20 K1 178(3) 8_565 3_545
O21 O20 K1 47.5(14) 3_545 3_545
O21 O20 K1 47.5(14) 8_565 7_565
O21 O20 K1 178(3) 3_545 7_565
K1 O20 K1 130.2(14) 3_545 7_565
O20 O21 K1 113(2) 3_455 .
K1 O22 K1' 17.6(12) 3_545 3_545
O27 O24 O27 88.3(10) 3_455 4_454
O27 O24 K2 121.5(2) 3_455 .
O27 O24 K2 110.3(2) 4_454 .
O27 O24 K2 110.3(2) 3_455 2_454
O27 O24 K2 121.5(2) 4_454 2_454
K2 O24 K2 105.4(7) . 2_454
O27' O27 O24 153.5(9) . 3_545
O27' O27 K2 121.1(6) . 4_444
O24 O27 K2 44.4(3) 3_545 4_444
O28' O28 O29 139.1(12) . .
O15 C1 C2 132.8(8) . .
O15 C1 C4 135.6(8) . .
C2 C1 C4 91.7(7) . .
O11 C2 C1 132.8(8) . .
O11 C2 C3 136.0(9) . .
C1 C2 C3 91.3(7) . .
O8 C3 C2 136.1(9) . .
O8 C3 C4 135.6(9) . .
C2 C3 C4 88.2(7) . .
O18 C4 C1 135.9(9) . .
O18 C4 C3 135.3(9) . .
C1 C4 C3 88.9(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O2 1.686(7) .
Mo1 O1 2.098(5) 6_565
Mo1 O1 2.098(5) .
Mo1 S1 2.3236(18) .
Mo1 S1 2.3236(18) 6_565
Mo1 O3 2.390(7) .
Mo1 Mo2 2.8029(10) .
Mo2 O5 1.687(7) .
Mo2 O6 2.089(5) 6_565
Mo2 O6 2.089(5) .
Mo2 S1 2.3228(17) .
Mo2 S1 2.3228(17) 6_565
Mo2 O4 2.416(7) .
Mo3 O7 1.690(6) .
Mo3 O6 2.084(5) .
Mo3 O6 2.084(5) 6_565
Mo3 S2 2.3077(16) 6_565
Mo3 S2 2.3077(16) .
Mo3 Mo4 2.8362(10) .
Mo4 O9 1.680(6) .
Mo4 O10 2.127(4) 6_565
Mo4 O10 2.127(4) .
Mo4 O11 2.261(6) .
Mo4 S2 2.3279(16) 6_565
Mo4 S2 2.3280(16) .
Mo5 O12 1.697(6) .
Mo5 O10 2.104(4) 6_565
Mo5 O10 2.104(4) .
Mo5 S3 2.3114(15) .
Mo5 S3 2.3114(15) 6_565
Mo5 O11 2.341(6) .
Mo5 Mo7 2.8663(10) .
Mo6 O17 1.683(7) .
Mo6 O1 2.090(5) 5_565
Mo6 O1 2.090(5) 2
Mo6 S4 2.3127(18) .
Mo6 S4 2.3127(18) 6_565
Mo6 Mo8 2.8394(10) .
Mo7 O13 1.685(6) .
Mo7 O14 2.122(4) 6_565
Mo7 O14 2.122(4) .
Mo7 O15 2.314(6) .
Mo7 S3 2.3189(16) .
Mo7 S3 2.3189(16) 6_565
Mo7 K2 3.860(4) .
Mo7 K2 3.860(4) 6_565
Mo8 O16 1.681(7) .
Mo8 O14 2.117(4) .
Mo8 O14 2.117(4) 6_565
Mo8 O15 2.287(6) .
Mo8 S4 2.3288(18) 6_565
Mo8 S4 2.3288(18) .
Mo8 K2 4.016(6) .
Mo8 K2 4.016(6) 6_565
S2 K2 3.570(5) 8_565
K1' K1 0.94(4) .
K1' O22 2.69(3) 4
K1' O22 2.69(3) 3_455
K1' O4 2.856(11) .
K1' O4 2.856(11) 5_565
K1' O3 2.901(11) .
K1' O3 2.901(11) 5_565
K1' K1' 3.22(3) 5_565
K1' K1 4.16(6) 5_565
K1 O22 2.11(4) 4
K1 O22 2.11(4) 3_455
K1 O21 2.70(4) .
K1 O21 2.70(4) 2
K1 O20 3.39(5) 3_455
K1 O20 3.39(5) 7_565
K1 K1' 4.16(6) 5_565
K2 O24 2.486(13) .
K2 O26 2.684(7) 8_465
K2 O14 2.712(6) .
K2 O13 2.805(7) 5_464
K2 K2 2.924(14) 6_565
K2 O13 3.226(7) .
K2 O27 3.334(10) 4_454
K2 S2 3.570(5) 8_465
K2 K2 3.956(11) 2_454
K2 K2 4.920(9) 5_464
O1 Mo6 2.090(5) 5_565
O3 K1' 2.901(11) 5_565
O4 K1' 2.856(11) 5_565
O8 C3 1.238(12) .
O11 C2 1.258(10) .
O13 K2 2.805(7) 5_464
O13 K2 2.805(7) 2_454
O13 K2 3.226(7) 6_565
O15 C1 1.258(11) .
O18 C4 1.259(11) .
O20 O21 1.25(2) 8_565
O20 O21 1.25(2) 3_545
O20 K1 3.39(5) 3_545
O20 K1 3.39(5) 7_565
O21 O20 1.25(2) 3_455
O22 K1 2.11(4) 3_545
O22 K1' 2.69(3) 3_545
O24 O27 1.521(13) 3_455
O24 O27 1.521(13) 4_454
O24 K2 2.486(13) 2_454
O26 K2 2.684(7) 8_565
O27 O27' 1.092(11) .
O27 O24 1.521(13) 3_545
O27 K2 3.335(10) 4_444
O28 O28' 1.602(17) .
O28 O29 1.772(19) .
C1 C2 1.414(13) .
C1 C4 1.439(12) .
C2 C3 1.452(12) .
C3 C4 1.487(13) .
