# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_hz3482
_database_code_depnum_ccdc_archive 'CCDC 1451290'
_audit_update_record             
;
2016-02-01 deposited with the CCDC.
2016-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H96 K3 Mo16 N O74 S16'
_chemical_formula_weight         3604.19

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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.
;

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'

_cell_length_a                   20.6782(10)
_cell_length_b                   11.2433(5)
_cell_length_c                   23.3822(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.634(2)
_cell_angle_gamma                90
_cell_volume                     5151.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9778
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.6

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    2.324
_exptl_crystal_F_000             3504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.418
_shelx_estimated_absorpt_T_min   0.830
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   '30 W microfocus sealed tube, Quazar\"i?1/2'
_diffrn_measurement_device_type  'Bruker Apex II Quasar'
_diffrn_measurement_method       'ω & π scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34709
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.838
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5319
_reflns_number_gt                4867
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Apex2
_computing_cell_refinement       Apex2
_computing_data_reduction        Apex2
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0693P)²+109.8552P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct method'
_atom_sites_solution_secondary   'F map'
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5319
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1340
_refine_ls_wR_factor_gt          0.1280
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
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) . ?

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
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) . . ?

_refine_diff_density_max         2.83
_refine_diff_density_min         -1.19
_refine_diff_density_rms         0.20

_shelxl_version_number           2013-4

