# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
# 
#######################################################################

data_22
_database_code_depnum_ccdc_archive 'CCDC 2290143'
loop_
_audit_author_name
_audit_author_address
'Li Bo'
;northeast normal university
China
;
_audit_update_record             
;
2023-10-16 deposited with the CCDC.	2023-10-18 downloaded from the CCDC.
;
_audit_creation_date             2023-10-15
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H24 K2 Mo20 N4 O70 P12 S20, 60[H2O]'
_chemical_formula_sum            'C12 H144 K2 Mo20 N4 O130 P12 S20'
_chemical_formula_weight         5435.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_H-M_alt        'I m m m'
_space_group_name_Hall           '-I 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   11.155(7)
_cell_length_b                   28.056(19)
_cell_length_c                   28.151(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8810(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6779
_cell_measurement_temperature    280.31
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   0.707
_shelx_estimated_absorpt_T_min   0.663
_exptl_absorpt_coefficient_mu    1.866
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5324
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25350
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.105
_diffrn_reflns_theta_max         25.105
_diffrn_reflns_theta_min         2.289
_diffrn_ambient_temperature      280.31
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.9
_diffrn_source_power             0.0405
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           45.0
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3114
_reflns_number_total             4258
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.400
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4258
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.093
_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)+(0.0537P)²+49.8415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1207
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 P1-C3
 1.75 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim O4 \\sim O6 \\sim O8 \\sim O10 \\sim O12 \\sim O14 \\sim O16 \\sim O18
\\sim O20 \\sim O22 \\sim O24 \\sim O26: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.03 within 3.8A
C1 \\sim C2 \\sim C3: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.03 within 3.8A
Uanis(O24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: S2(0.25) S3(0.25) P2(0.5) O22(0.25) O24(0.25) O26(0.5) H1A(0.5)
 H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5) O7(0.5) O27(0.5)
 O22A(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.18579(7) 0.500000 0.55066(3) 0.01696(19) Uani 1 2 d S T P . .
Mo2 Mo 0.000000 0.85786(3) 0.65539(3) 0.0346(3) Uani 1 2 d S T P A .
Mo3 Mo 0.000000 0.88725(3) 0.55941(3) 0.0358(3) Uani 1 2 d S T P A .
Mo4 Mo 0.000000 0.65600(3) 0.69407(3) 0.0266(2) Uani 1 2 d S T P . .
Mo5 Mo 0.000000 0.75654(3) 0.71004(3) 0.0296(2) Uani 1 2 d S T P A .
K1 K 0.000000 0.500000 0.66788(15) 0.0707(13) Uani 1 4 d S T P . .
S1 S -0.16075(17) 0.70772(6) 0.69151(8) 0.0407(5) Uani 1 1 d . . . . .
S2 S 0.2256(6) 0.56376(18) 0.500000 0.0227(12) Uani 0.5 2 d S T P B .
S3 S 0.1528(6) 0.56449(18) 0.500000 0.0222(12) Uani 0.5 2 d S T P B .
S4 S -0.16221(19) 0.86736(7) 0.60531(8) 0.0449(5) Uani 1 1 d . . . . .
P1 P 0.18352(16) 0.59740(7) 0.62388(8) 0.0353(5) Uani 1 1 d D . . . .
P2 P 0.0630(3) 0.75904(12) 0.58367(13) 0.0292(8) Uani 0.5 1 d . . P A -1
O1 O 0.000000 0.7550(3) 0.7697(2) 0.0445(19) Uani 1 2 d S TU P . .
O4 O 0.000000 0.9468(2) 0.5634(3) 0.059(2) Uani 1 2 d S TU P . .
O6 O 0.000000 0.6383(2) 0.7507(3) 0.050(2) Uani 1 2 d S TU P . .
O8 O -0.1076(7) 0.8769(2) 0.500000 0.0387(17) Uani 1 2 d S TU P . .
O10 O -0.1100(5) 0.81805(16) 0.70196(18) 0.0399(12) Uani 1 1 d . U . . .
O12 O 0.1208(5) 0.60267(16) 0.67179(17) 0.0404(13) Uani 1 1 d . U . . .
O14 O 0.000000 0.7784(2) 0.6313(3) 0.0441(17) Uani 1 2 d S TU P . .
O16 O 0.000000 0.7916(2) 0.5441(2) 0.0415(17) Uani 1 2 d S TU P . .
O18 O 0.1714(7) 0.54747(17) 0.6072(2) 0.0704(18) Uani 1 1 d . U . . .
O20 O 0.000000 0.9098(2) 0.6856(3) 0.050(2) Uani 1 2 d S TU P . .
O22 O 0.387(2) 0.500000 0.5641(11) 0.045(7) Uani 0.5 2 d S TU P B 1
O24 O 0.0341(14) 0.500000 0.5544(5) 0.050(4) Uani 0.5 2 d S TU P B 1
O26 O 0.1938(9) 0.7539(3) 0.5786(4) 0.040(3) Uani 0.5 1 d . U P A -1
N1 N 0.000000 0.6589(2) 0.6006(3) 0.033(2) Uani 1 2 d S T P . .
C1 C 0.000000 0.7031(3) 0.5751(4) 0.032(2) Uani 1 2 d S TU P A .
H1A H -0.084619 0.709940 0.571097 0.039 Uiso 0.5 1 calc R U P C -1
H1B H 0.028255 0.694052 0.543783 0.039 Uiso 0.5 1 calc R U P C -1
C2 C 0.1430(12) 0.6451(4) 0.5925(5) 0.024(2) Uani 0.5 1 d . U P D -2
H2A H 0.192421 0.672035 0.601730 0.029 Uiso 0.5 1 calc R U P D -2
H2B H 0.156861 0.639011 0.559040 0.029 Uiso 0.5 1 calc R U P D -2
C3 C 0.0672(11) 0.6195(5) 0.5812(5) 0.031(3) Uani 0.5 1 d D U P D -1
H3A H 0.105993 0.629529 0.551987 0.037 Uiso 0.5 1 calc R U P D -1
H3B H 0.012623 0.593705 0.573497 0.037 Uiso 0.5 1 calc R U P D -1
O7 O 0.2898(9) 0.6314(3) 0.6133(4) 0.045(3) Uani 0.5 1 d . . P D -1
O27 O 0.3149(8) 0.5933(4) 0.6356(4) 0.040(3) Uani 0.5 1 d . . P D -2
O22A O 0.3378(18) 0.500000 0.5578(9) 0.028(5) Uani 0.5 2 d S T P B 2


_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 Mo1 2.852(2) 10_556 ?
Mo1 S2 2.331(4) 12_565 ?
Mo1 S2 2.331(4) 10_556 ?
Mo1 S2 2.331(4) . ?
Mo1 S2 2.331(4) 3_566 ?
Mo1 S3 2.333(4) . ?
Mo1 S3 2.333(4) 3_566 ?
Mo1 O18 2.082(5) . ?
Mo1 O18 2.082(5) 12_565 ?
Mo1 O22 2.28(2) . ?
Mo1 O24 1.696(16) . ?
Mo1 O22A 1.71(2) . ?
Mo2 Mo3 2.8248(19) . ?
Mo2 S4 2.309(2) 11 ?
Mo2 S4 2.309(2) . ?
Mo2 O10 2.115(5) . ?
Mo2 O10 2.115(5) 11 ?
Mo2 O14 2.330(6) . ?
Mo2 O20 1.688(7) . ?
Mo3 S4 2.292(2) 11 ?
Mo3 S4 2.292(2) . ?
Mo3 O4 1.676(7) . ?
Mo3 O8 2.079(4) . ?
Mo3 O8 2.079(4) 11 ?
Mo3 O16 2.719(7) . ?
Mo4 Mo5 2.856(2) . ?
Mo4 S1 2.308(2) 11 ?
Mo4 S1 2.308(2) . ?
Mo4 O6 1.669(8) . ?
Mo4 O12 2.109(5) 11 ?
Mo4 O12 2.109(5) . ?
Mo5 S1 2.316(2) . ?
Mo5 S1 2.316(2) 11 ?
Mo5 O1 1.680(7) . ?
Mo5 O10 2.130(5) . ?
Mo5 O10 2.129(5) 11 ?
Mo5 O14 2.301(7) . ?
K1 K1 0.000(9) 11 ?
K1 O12 3.182(5) . ?
K1 O12 3.182(5) 12_565 ?
K1 O12 3.182(5) 11 ?
K1 O12 3.182(5) 2_565 ?
K1 O18 2.889(7) 2_565 ?
K1 O18 2.889(7) 12_565 ?
K1 O18 2.889(7) 11 ?
K1 O18 2.889(7) . ?
K1 O24 3.217(14) . ?
K1 O24 3.217(14) 2_565 ?
K1 O24 3.217(14) 11 ?
S2 S2 0.000(16) 10_556 ?
P1 O12 1.527(5) . ?
P1 O18 1.483(5) . ?
P1 C2 1.667(12) . ?
P1 C3 1.875(12) . ?
P1 O7 1.551(10) . ?
P1 O27 1.507(9) . ?
P2 O14 1.608(7) . ?
P2 O16 1.603(7) . ?
P2 O26 1.472(10) . ?
P2 C1 1.737(9) . ?
N1 C1 1.431(12) . ?
N1 C2 1.657(13) . ?
N1 C3 1.444(14) 11 ?
N1 C3 1.444(14) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?

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
S2 Mo1 Mo1 52.27(8) . 10_556 ?
S2 Mo1 Mo1 52.27(8) 3_566 10_556 ?
S2 Mo1 Mo1 52.27(8) 12_565 10_556 ?
S2 Mo1 Mo1 52.27(8) 10_556 10_556 ?
S2 Mo1 S2 0.0(4) . 10_556 ?
S2 Mo1 S2 100.27(19) 3_566 . ?
S2 Mo1 S2 100.27(19) 12_565 10_556 ?
S2 Mo1 S2 0.0(4) 12_565 3_566 ?
S2 Mo1 S2 100.27(19) 12_565 . ?
S2 Mo1 S2 100.27(19) 3_566 10_556 ?
S2 Mo1 S3 104.55(10) . 3_566 ?
S2 Mo1 S3 20.06(14) 3_566 3_566 ?
S2 Mo1 S3 20.06(14) 10_556 . ?
S2 Mo1 S3 104.55(10) 10_556 3_566 ?
S2 Mo1 S3 104.55(10) 3_566 . ?
S2 Mo1 S3 20.06(14) 12_565 3_566 ?
S2 Mo1 S3 104.55(10) 12_565 . ?
S2 Mo1 S3 20.06(14) . . ?
S3 Mo1 Mo1 52.32(8) . 10_556 ?
S3 Mo1 Mo1 52.32(8) 3_566 10_556 ?
S3 Mo1 S3 101.71(18) . 3_566 ?
O18 Mo1 Mo1 139.89(15) . 10_556 ?
O18 Mo1 Mo1 139.89(15) 12_565 10_556 ?
O18 Mo1 S2 89.52(18) 12_565 3_566 ?
O18 Mo1 S2 166.8(2) 12_565 10_556 ?
O18 Mo1 S2 89.52(18) 12_565 12_565 ?
O18 Mo1 S2 166.8(2) 12_565 . ?
O18 Mo1 S2 89.52(18) . 10_556 ?
O18 Mo1 S2 89.52(18) . . ?
O18 Mo1 S2 166.8(2) . 12_565 ?
O18 Mo1 S2 166.8(2) . 3_566 ?
O18 Mo1 S3 87.67(17) . . ?
O18 Mo1 S3 162.1(2) 12_565 . ?
O18 Mo1 S3 87.67(17) 12_565 3_566 ?
O18 Mo1 S3 162.1(2) . 3_566 ?
O18 Mo1 O18 79.5(3) . 12_565 ?
O18 Mo1 O22 87.1(7) . . ?
O18 Mo1 O22 87.1(7) 12_565 . ?
O22 Mo1 Mo1 99.6(8) . 10_556 ?
O22 Mo1 S2 85.0(6) . . ?
O22 Mo1 S2 85.0(6) . 3_566 ?
O22 Mo1 S2 85.0(6) . 12_565 ?
O22 Mo1 S2 85.0(6) . 10_556 ?
O22 Mo1 S3 104.9(5) . 3_566 ?
O22 Mo1 S3 104.9(5) . . ?
O24 Mo1 Mo1 93.6(5) . 10_556 ?
O24 Mo1 S2 103.2(3) . . ?
O24 Mo1 S2 103.2(3) . 12_565 ?
O24 Mo1 S2 103.2(3) . 3_566 ?
O24 Mo1 S2 103.2(3) . 10_556 ?
O24 Mo1 S3 83.1(3) . . ?
O24 Mo1 S3 83.1(3) . 3_566 ?
O24 Mo1 O18 82.9(4) . . ?
O24 Mo1 O18 82.9(4) . 12_565 ?
O24 Mo1 O22 166.9(10) . . ?
O22A Mo1 S2 83.3(6) . . ?
O22A Mo1 S3 103.2(6) . . ?
O22A Mo1 O18 89.2(7) . 12_565 ?
O22A Mo1 O18 89.2(7) . . ?
S4 Mo2 Mo3 51.86(6) . . ?
S4 Mo2 Mo3 51.86(6) 11 . ?
S4 Mo2 S4 103.17(12) . 11 ?
S4 Mo2 O14 86.14(13) . . ?
S4 Mo2 O14 86.14(13) 11 . ?
O10 Mo2 Mo3 138.35(15) . . ?
O10 Mo2 Mo3 138.35(15) 11 . ?
O10 Mo2 S4 89.14(16) . . ?
O10 Mo2 S4 153.40(14) . 11 ?
O10 Mo2 S4 153.39(14) 11 . ?
O10 Mo2 S4 89.14(16) 11 11 ?
O10 Mo2 O10 70.9(3) 11 . ?
O10 Mo2 O14 71.06(19) . . ?
O10 Mo2 O14 71.05(19) 11 . ?
O14 Mo2 Mo3 90.03(18) . . ?
O20 Mo2 Mo3 103.3(3) . . ?
O20 Mo2 S4 101.98(17) . . ?
O20 Mo2 S4 101.98(17) . 11 ?
O20 Mo2 O10 98.3(3) . 11 ?
O20 Mo2 O10 98.3(3) . . ?
O20 Mo2 O14 166.7(3) . . ?
S4 Mo3 Mo2 52.40(6) 11 . ?
S4 Mo3 Mo2 52.40(6) . . ?
S4 Mo3 S4 104.25(12) 11 . ?
S4 Mo3 O16 81.33(10) 11 . ?
S4 Mo3 O16 81.33(10) . . ?
O4 Mo3 Mo2 103.1(3) . . ?
O4 Mo3 S4 101.83(18) . . ?
O4 Mo3 S4 101.83(18) . 11 ?
O4 Mo3 O8 101.2(3) . 11 ?
O4 Mo3 O8 101.2(3) . . ?
O4 Mo3 O16 174.7(3) . . ?
O8 Mo3 Mo2 136.76(16) . . ?
O8 Mo3 Mo2 136.76(16) 11 . ?
O8 Mo3 S4 87.91(18) . . ?
O8 Mo3 S4 87.91(18) 11 11 ?
O8 Mo3 S4 151.05(19) . 11 ?
O8 Mo3 S4 151.05(19) 11 . ?
O8 Mo3 O8 70.5(3) 11 . ?
O8 Mo3 O16 74.6(2) 11 . ?
O8 Mo3 O16 74.6(2) . . ?
O16 Mo3 Mo2 82.16(15) . . ?
S1 Mo4 Mo5 51.98(5) 11 . ?
S1 Mo4 Mo5 51.98(5) . . ?
S1 Mo4 S1 101.97(11) 11 . ?
O6 Mo4 Mo5 98.3(2) . . ?
O6 Mo4 S1 102.55(16) . . ?
O6 Mo4 S1 102.54(16) . 11 ?
O6 Mo4 O12 94.1(2) . 11 ?
O6 Mo4 O12 94.1(2) . . ?
O12 Mo4 Mo5 138.38(15) . . ?
O12 Mo4 Mo5 138.38(15) 11 . ?
O12 Mo4 S1 158.94(15) . . ?
O12 Mo4 S1 158.94(15) 11 11 ?
O12 Mo4 S1 86.59(16) 11 . ?
O12 Mo4 S1 86.59(16) . 11 ?
O12 Mo4 O12 79.4(3) 11 . ?
S1 Mo5 Mo4 51.72(5) 11 . ?
S1 Mo5 Mo4 51.72(5) . . ?
S1 Mo5 S1 101.49(11) . 11 ?
O1 Mo5 Mo4 97.6(2) . . ?
O1 Mo5 S1 102.13(16) . . ?
O1 Mo5 S1 102.13(16) . 11 ?
O1 Mo5 O10 97.3(2) . . ?
O1 Mo5 O10 97.3(2) . 11 ?
O1 Mo5 O14 166.0(3) . . ?
O10 Mo5 Mo4 141.58(14) . . ?
O10 Mo5 Mo4 141.58(14) 11 . ?
O10 Mo5 S1 154.33(15) . 11 ?
O10 Mo5 S1 90.52(15) 11 11 ?
O10 Mo5 S1 90.52(15) . . ?
O10 Mo5 S1 154.33(15) 11 . ?
O10 Mo5 O10 70.4(3) 11 . ?
O10 Mo5 O14 71.39(18) . . ?
O10 Mo5 O14 71.38(18) 11 . ?
O14 Mo5 Mo4 96.43(16) . . ?
O14 Mo5 S1 86.61(12) . . ?
O14 Mo5 S1 86.62(12) . 11 ?
K1 K1 O12 0(10) 11 . ?
K1 K1 O12 0(10) 11 11 ?
K1 K1 O12 0(10) 11 2_565 ?
K1 K1 O12 0(10) 11 12_565 ?
K1 K1 O18 0(10) 11 11 ?
K1 K1 O18 0(10) 11 12_565 ?
K1 K1 O18 0(10) 11 2_565 ?
K1 K1 O18 0(10) 11 . ?
K1 K1 O24 0(10) 11 2_565 ?
K1 K1 O24 0(10) 11 . ?
K1 K1 O24 0(10) 11 11 ?
O12 K1 O12 129.73(18) 12_565 . ?
O12 K1 O12 50.09(18) 2_565 12_565 ?
O12 K1 O12 176.0(2) 11 12_565 ?
O12 K1 O12 176.0(2) 2_565 . ?
O12 K1 O12 129.73(18) 2_565 11 ?
O12 K1 O12 50.09(18) 11 . ?
O12 K1 O24 89.10(17) 11 2_565 ?
O12 K1 O24 89.10(17) 2_565 11 ?
O12 K1 O24 89.10(17) . . ?
O12 K1 O24 94.84(17) 11 . ?
O12 K1 O24 89.10(17) 12_565 . ?
O12 K1 O24 94.84(17) 12_565 11 ?
O12 K1 O24 94.84(17) 2_565 . ?
O12 K1 O24 94.84(17) 12_565 2_565 ?
O12 K1 O24 89.10(17) 11 11 ?
O12 K1 O24 94.84(17) . 2_565 ?
O12 K1 O24 94.84(17) . 11 ?
O12 K1 O24 89.10(17) 2_565 2_565 ?
O18 K1 O12 47.38(13) 2_565 2_565 ?
O18 K1 O12 99.06(16) 11 2_565 ?
O18 K1 O12 135.89(17) 12_565 11 ?
O18 K1 O12 83.30(15) 11 . ?
O18 K1 O12 47.38(13) 11 11 ?
O18 K1 O12 83.30(15) 12_565 2_565 ?
O18 K1 O12 83.30(15) 2_565 12_565 ?
O18 K1 O12 135.89(17) 11 12_565 ?
O18 K1 O12 83.30(15) . 11 ?
O18 K1 O12 47.38(13) 12_565 12_565 ?
O18 K1 O12 135.89(17) . 2_565 ?
O18 K1 O12 135.89(17) 2_565 . ?
O18 K1 O12 99.06(16) 2_565 11 ?
O18 K1 O12 99.06(16) . 12_565 ?
O18 K1 O12 99.06(16) 12_565 . ?
O18 K1 O12 47.38(13) . . ?
O18 K1 O18 54.9(2) 2_565 11 ?
O18 K1 O18 107.5(3) 11 12_565 ?
O18 K1 O18 54.9(2) 12_565 . ?
O18 K1 O18 82.9(3) 11 . ?
O18 K1 O18 107.5(3) 2_565 . ?
O18 K1 O18 82.9(3) 2_565 12_565 ?
O18 K1 O24 59.4(3) 2_565 . ?
O18 K1 O24 59.4(3) 12_565 11 ?
O18 K1 O24 48.3(3) 11 11 ?
O18 K1 O24 59.4(3) 12_565 2_565 ?
O18 K1 O24 48.3(3) 2_565 11 ?
O18 K1 O24 48.3(3) 12_565 . ?
O18 K1 O24 59.4(3) 11 . ?
O18 K1 O24 48.3(3) 11 2_565 ?
O18 K1 O24 59.4(3) . 2_565 ?
O18 K1 O24 48.3(3) 2_565 2_565 ?
O18 K1 O24 48.3(3) . . ?
O18 K1 O24 59.4(3) . 11 ?
O24 K1 O24 13.6(6) 2_565 . ?
O24 K1 O24 13.6(6) 11 . ?
O24 K1 O24 0.0(6) 2_565 11 ?
Mo4 S1 Mo5 76.30(8) . . ?
Mo1 S2 Mo1 75.46(16) 10_556 . ?
S2 S2 Mo1 0(10) 10_556 . ?
S2 S2 Mo1 0(10) 10_556 10_556 ?
Mo1 S3 Mo1 75.37(16) 10_556 . ?
Mo3 S4 Mo2 75.74(8) . . ?
O12 P1 K1 60.9(2) . 11 ?
O12 P1 C2 105.4(5) . . ?
O12 P1 C3 102.5(5) . . ?
O12 P1 O7 117.4(5) . . ?
O18 P1 K1 49.2(3) . 11 ?
O18 P1 O12 109.2(3) . . ?
O18 P1 C2 124.5(5) . . ?
O18 P1 C3 92.7(5) . . ?
O18 P1 O7 126.2(5) . . ?
O18 P1 O27 94.9(5) . . ?
C3 P1 K1 94.4(4) . 11 ?
O7 P1 K1 163.6(4) . 11 ?
O7 P1 C3 101.7(6) . . ?
O27 P1 O12 105.0(5) . . ?
O27 P1 C2 116.2(6) . . ?
O14 P2 C1 104.1(4) . . ?
O16 P2 O14 101.2(4) . . ?
O16 P2 C1 103.9(4) . . ?
O26 P2 O14 123.1(5) . . ?
O26 P2 O16 115.1(5) . . ?
O26 P2 C1 107.4(4) . . ?
Mo3 O8 Mo3 107.1(3) . 10_556 ?
Mo2 O10 Mo5 99.2(2) . . ?
Mo4 O12 K1 112.5(2) . 11 ?
Mo4 O12 K1 112.5(2) . . ?
K1 O12 K1 0.00(16) 11 . ?
P1 O12 Mo4 128.6(3) . . ?
P1 O12 K1 94.4(2) . 11 ?
P1 O12 K1 94.4(2) . . ?
Mo5 O14 Mo2 88.5(2) . . ?
P2 O14 Mo2 124.5(4) . . ?
P2 O14 Mo5 135.5(3) . . ?
P2 O16 Mo3 116.9(3) . . ?
Mo1 O18 K1 102.0(2) . 11 ?
Mo1 O18 K1 102.0(2) . . ?
K1 O18 K1 0.0 11 . ?
P1 O18 Mo1 147.0(4) . . ?
P1 O18 K1 108.0(3) . 11 ?
P1 O18 K1 108.0(3) . . ?
Mo1 O24 K1 100.3(6) . 11 ?
Mo1 O24 K1 100.3(6) . . ?
K1 O24 K1 0.0 11 . ?
C1 N1 C2 97.6(5) . . ?
C1 N1 C3 118.2(8) . 11 ?
C1 N1 C3 118.2(8) . . ?
C3 N1 C3 62.5(11) 11 . ?
P2 C1 H1A 103.3 . . ?
P2 C1 H1B 103.3 . . ?
N1 C1 P2 135.4(6) . . ?
N1 C1 H1A 103.3 . . ?
N1 C1 H1B 103.3 . . ?
H1A C1 H1B 105.2 . . ?
P1 C2 H2A 109.2 . . ?
P1 C2 H2B 109.2 . . ?
N1 C2 P1 112.1(7) . . ?
N1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
P1 C3 H3A 109.3 . . ?
P1 C3 H3B 109.3 . . ?
N1 C3 P1 111.7(8) . . ?
N1 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 Mo1 O24 K1 180.000(0) 10_556 . . 11 ?
Mo1 Mo1 O24 K1 180.000(0) 10_556 . . . ?
K1 P1 O12 Mo4 -123.5(4) 11 . . . ?
K1 P1 O12 K1 0.000(1) 11 . . . ?
K1 P1 O18 Mo1 154.4(11) 11 . . . ?
K1 P1 O18 K1 0.000(1) 11 . . . ?
K1 P1 C2 N1 24.9(11) 11 . . . ?
K1 P1 C3 N1 97.8(8) 11 . . . ?
S2 Mo1 O24 K1 -127.97(12) 10_556 . . . ?
S2 Mo1 O24 K1 -127.97(12) . . . 11 ?
S2 Mo1 O24 K1 -127.97(12) . . . . ?
S2 Mo1 O24 K1 127.97(12) 3_566 . . 11 ?
S2 Mo1 O24 K1 -127.97(12) 10_556 . . 11 ?
S2 Mo1 O24 K1 127.97(12) 12_565 . . 11 ?
S2 Mo1 O24 K1 127.97(12) 12_565 . . . ?
S2 Mo1 O24 K1 127.97(12) 3_566 . . . ?
S3 Mo1 O24 K1 -128.63(9) . . . . ?
S3 Mo1 O24 K1 -128.63(9) . . . 11 ?
S3 Mo1 O24 K1 128.63(9) 3_566 . . 11 ?
S3 Mo1 O24 K1 128.63(9) 3_566 . . . ?
O12 P1 O18 Mo1 165.1(8) . . . . ?
O12 P1 O18 K1 10.7(4) . . . . ?
O12 P1 O18 K1 10.7(4) . . . 11 ?
O12 P1 C2 N1 -39.9(9) . . . . ?
O12 P1 C3 N1 36.7(9) . . . . ?
O14 P2 O16 Mo3 50.7(3) . . . . ?
O14 P2 C1 N1 -63.9(7) . . . . ?
O16 P2 O14 Mo2 -55.9(4) . . . . ?
O16 P2 O14 Mo5 173.2(3) . . . . ?
O16 P2 C1 N1 -169.5(6) . . . . ?
O18 Mo1 O24 K1 40.14(16) 12_565 . . 11 ?
O18 Mo1 O24 K1 40.14(16) 12_565 . . . ?
O18 Mo1 O24 K1 -40.14(16) . . . 11 ?
O18 Mo1 O24 K1 -40.14(16) . . . . ?
O18 P1 O12 Mo4 -132.7(4) . . . . ?
O18 P1 O12 K1 -9.3(4) . . . 11 ?
O18 P1 O12 K1 -9.3(4) . . . . ?
O18 P1 C2 N1 87.3(9) . . . . ?
O18 P1 C3 N1 147.1(8) . . . . ?
O22 Mo1 O24 K1 0.000(11) . . . 11 ?
O22 Mo1 O24 K1 0.000(11) . . . . ?
O26 P2 O14 Mo2 74.2(6) . . . . ?
O26 P2 O14 Mo5 -56.6(7) . . . . ?
O26 P2 O16 Mo3 -84.4(5) . . . . ?
O26 P2 C1 N1 68.1(8) . . . . ?
C1 P2 O14 Mo2 -163.6(3) . . . . ?
C1 P2 O14 Mo5 65.5(4) . . . . ?
C1 P2 O16 Mo3 158.5(3) . . . . ?
C1 N1 C2 P1 172.7(8) . . . . ?
C1 N1 C3 P1 121.9(7) . . . . ?
C2 P1 O12 Mo4 3.2(6) . . . . ?
C2 P1 O12 K1 126.7(5) . . . 11 ?
C2 P1 O12 K1 126.7(5) . . . . ?
C2 P1 O18 Mo1 39.6(11) . . . . ?
C2 P1 O18 K1 -114.8(6) . . . . ?
C2 P1 O18 K1 -114.8(6) . . . 11 ?
C3 P1 O12 Mo4 -35.4(6) . . . . ?
C3 P1 O12 K1 88.1(4) . . . . ?
C3 P1 O12 K1 88.1(4) . . . 11 ?
C3 P1 O18 Mo1 60.8(9) . . . . ?
C3 P1 O18 K1 -93.6(5) . . . . ?
C3 P1 O18 K1 -93.6(5) . . . 11 ?
C3 N1 C1 P2 179.1(7) 11 . . . ?
C3 N1 C1 P2 -108.7(10) . . . . ?
C3 N1 C3 P1 -129.0(5) 11 . . . ?
O7 P1 O12 Mo4 75.0(6) . . . . ?
O7 P1 O12 K1 -161.5(5) . . . 11 ?
O7 P1 O12 K1 -161.5(5) . . . . ?
O7 P1 O18 Mo1 -45.7(11) . . . . ?
O7 P1 O18 K1 159.9(6) . . . . ?
O7 P1 O18 K1 159.9(6) . . . 11 ?
O7 P1 C3 N1 -85.1(9) . . . . ?
O27 P1 O12 Mo4 126.5(5) . . . . ?
O27 P1 O12 K1 -110.1(4) . . . 11 ?
O27 P1 O12 K1 -110.1(4) . . . . ?
O27 P1 O18 Mo1 -87.1(9) . . . . ?
O27 P1 O18 K1 118.5(5) . . . 11 ?
O27 P1 O18 K1 118.5(5) . . . . ?
O27 P1 C2 N1 -155.7(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.147 -0.615 -0.208 3978.8 1213.7 '120 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2290144'
loop_
_audit_author_name
_audit_author_address
'Li Bo'
;northeast normal university
China
;
_audit_update_record             
;
2023-10-16 deposited with the CCDC.	2023-10-18 downloaded from the CCDC.
;
_audit_creation_date             2023-10-16
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H48 K12 Mo16 N4 O90 P8 S16, 2(H2 O)'
_chemical_formula_sum            'C12 H52 K12 Mo16 N4 O92 P8 S16'
_chemical_formula_weight         4489.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.5373(16)
_cell_length_b                   17.6293(10)
_cell_length_c                   25.0402(13)
_cell_angle_alpha                90
_cell_angle_beta                 96.514(2)
_cell_angle_gamma                90
_cell_volume                     12954.8(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9758
_cell_measurement_temperature    173.01
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   0.652
_shelx_estimated_absorpt_T_min   0.604
_exptl_absorpt_coefficient_mu    2.335
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8656
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            76815
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.110
_diffrn_reflns_theta_max         25.110
_diffrn_reflns_theta_min         2.451
_diffrn_ambient_temperature      173.01
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.9
_diffrn_source_power             0.0405
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           45.0
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9496
_reflns_number_total             11505
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         2.806
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         11505
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.087
_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)+(0.0495P)²+478.1135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1317
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H29-O29 = O44-H44
 0.85 with sigma of 0.02
 H44-O44
 0.85 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
K7 \\sim K12 \\sim O17 \\sim O18: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
K3 \\sim K12 \\sim K14 \\sim K15 \\sim O23 \\sim O36: within 4A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 4A
Uanis(O18) \\sim Ueq, Uanis(K7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(K14) \\sim Ueq, Uanis(K15) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O40) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(K7) \\sim Ueq, Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O5) = Uanis(O3)
4. Others
 Sof(O3)=1-FVAR(1)
 Sof(O5)=FVAR(1)
 Fixed Sof: K2(0.4) K3(0.15) K5(0.5) K11(0.7) K12(0.15) K13(0.35) K14(0.5)
 K15(0.25) O2(0.5) O10(0.5)
5.a Riding coordinates:
 O4(H4), O21(H21A,H21B), O24(H24A,H24B), O25(H25A,H25B), O30(H30A,H30B),
 O45(H45), O1(H1C,H1D)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1B,H1A), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5B,H5A), C6(H6B,H6A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.74664(2) 0.81349(4) 0.65815(3) 0.01316(15) Uani 1 1 d . . . . .
Mo2 Mo 0.65198(2) 0.77651(4) 0.83280(3) 0.01341(15) Uani 1 1 d . . . . .
Mo3 Mo 0.52058(2) 0.71947(4) 0.42713(3) 0.01558(15) Uani 1 1 d . . . . .
Mo4 Mo 0.73306(2) 0.74960(4) 0.75914(3) 0.01486(15) Uani 1 1 d . . . . .
Mo5 Mo 0.73830(2) 0.90605(4) 0.53701(3) 0.01486(15) Uani 1 1 d . . . . .
Mo6 Mo 0.66816(2) 0.91580(4) 0.45177(3) 0.01889(16) Uani 1 1 d . . . A 1
Mo7 Mo 0.58808(2) 0.70309(4) 0.89177(2) 0.01173(15) Uani 1 1 d . . . . .
Mo8 Mo 0.57513(3) 0.83965(4) 0.39769(3) 0.02041(17) Uani 1 1 d . . . A 1
K2 K 0.6895(2) 1.0391(3) 0.6747(2) 0.0477(16) Uani 0.4 1 d . . P A .
K3 K 0.7196(8) 0.8357(17) 1.1077(10) 0.085(4) Uani 0.15 1 d . U P B 2
K5 K 0.47539(16) 0.9575(3) 0.90703(17) 0.0383(11) Uani 0.5 1 d . . P . .
K7 K 0.64536(11) 1.4862(3) 0.91331(18) 0.1180(19) Uani 1 1 d . U . . .
K10 K 0.62408(9) 1.01439(12) 0.81703(9) 0.0413(6) Uani 1 1 d . . . . .
K11 K 0.63717(12) 0.87848(16) 0.96727(12) 0.0342(7) Uani 0.7 1 d . . P B .
K12 K 0.6339(8) 1.2832(16) 0.7481(13) 0.095(4) Uani 0.15 1 d . U P A .
K13 K 0.5378(3) 1.4194(4) 0.7071(3) 0.0528(19) Uani 0.35 1 d . . P A .
K14 K 0.5429(3) 1.1510(4) 0.6974(4) 0.101(2) Uani 0.5 1 d . U P A .
K15 K 0.7102(5) 0.7743(10) 1.0692(6) 0.084(3) Uani 0.25 1 d . U P B 1
K16 K 0.68606(8) 0.55037(15) 0.57484(9) 0.0438(6) Uani 1 1 d . . . . .
S1 S 0.73010(7) 0.83679(12) 0.45842(8) 0.0193(4) Uani 1 1 d . . . . .
S2 S 0.66588(7) 0.71250(12) 0.91379(8) 0.0202(4) Uani 1 1 d . . . . .
S3 S 0.58419(7) 0.71238(12) 0.37929(8) 0.0215(4) Uani 1 1 d . . . . .
S4 S 0.76505(7) 0.86726(11) 0.74294(8) 0.0185(4) Uani 1 1 d . . . . .
S5 S 0.57849(6) 0.74147(11) 0.80104(7) 0.0149(4) Uani 1 1 d . . . . .
S6 S 0.51850(7) 0.84529(11) 0.45406(9) 0.0225(4) Uani 1 1 d . . . . .
S7 S 0.66786(7) 0.96231(11) 0.53906(8) 0.0200(4) Uani 1 1 d . . . . .
S8 S 0.70674(7) 0.70189(11) 0.67359(8) 0.0158(4) Uani 1 1 d . . . . .
P1 P 0.64417(7) 0.86749(11) 0.70590(7) 0.0121(4) Uani 1 1 d . . . . .
P4 P 0.45628(7) 0.62840(11) 0.51091(8) 0.0134(4) Uani 1 1 d . . . . .
P6 P 0.61504(6) 0.75342(11) 0.51847(7) 0.0112(4) Uani 1 1 d . . . . .
P8 P 0.44828(7) 0.54993(11) 0.67366(8) 0.0128(4) Uani 1 1 d . . . . .
O2 O 0.5888(5) 0.8202(9) 1.0293(6) 0.019(3) Uani 0.5 1 d . . P B 1
O3 O 0.6470(18) 1.152(3) 0.6377(16) 0.111(6) Uani 0.290(17) 1 d . . P A 2
H29 H 0.664(5) 0.825(10) 0.391(9) 0.167 Uiso 1 1 d D U . . .
H44 H 0.585(6) 0.963(12) 0.454(6) 0.167 Uiso 1 1 d D U . . .
O4 O 0.71985(18) 0.8095(3) 0.5789(2) 0.0158(11) Uani 1 1 d . . . . .
H4 H 0.702938 0.771307 0.564931 0.019 Uiso 1 1 d R U . . .
O5 O 0.5939(7) 1.0795(11) 0.6203(6) 0.111(6) Uani 0.710(17) 1 d . . P A 1
O6 O 0.6693(3) 0.3964(6) 0.5363(4) 0.069(3) Uani 1 1 d . . . . .
O7 O 0.7503(3) 0.4367(5) 0.6349(4) 0.068(3) Uani 1 1 d . . . . .
O8 O 0.67800(17) 0.8713(3) 0.6646(2) 0.0146(11) Uani 1 1 d . . . . .
O9 O 0.5398(5) 0.9974(9) 0.7236(6) 0.141(7) Uani 1 1 d . . . . .
O10 O 0.6025(6) 0.8014(11) 1.0495(7) 0.034(4) Uani 0.5 1 d . . P B 2
O11 O 0.79790(18) 0.7746(3) 0.6496(2) 0.0213(12) Uani 1 1 d . . . . .
O12 O 0.75606(19) 0.9173(3) 0.6214(2) 0.0184(12) Uani 1 1 d . . . . .
O13 O 0.7798(2) 0.6956(4) 0.7743(2) 0.0266(14) Uani 1 1 d . . . . .
O14 O 0.5583(3) 0.9642(4) 0.9909(3) 0.0449(18) Uani 1 1 d . . . . .
O15 O 0.5464(3) 0.9254(5) 0.8314(5) 0.074(3) Uani 1 1 d . . . . .
O16 O 0.65728(18) 0.7076(3) 0.5362(2) 0.0152(11) Uani 1 1 d . . . . .
O17 O 0.7062(6) 1.5456(9) 0.8390(7) 0.152(6) Uani 1 1 d . U . . .
O18 O 0.6365(4) 1.4301(8) 0.8026(6) 0.105(4) Uani 1 1 d . U . . .
O19 O 0.7305(4) 0.8662(6) 1.0011(6) 0.097(4) Uani 1 1 d . . . . .
O20 O 0.41025(18) 0.5911(3) 0.6372(2) 0.0154(11) Uani 1 1 d . . . . .
O21 O 0.5953(3) 1.4115(8) 0.6302(4) 0.094(4) Uani 1 1 d . . . . .
H21A H 0.580178 1.418984 0.597794 0.141 Uiso 1 1 d R U . A .
H21B H 0.604868 1.365094 0.628134 0.141 Uiso 1 1 d R U . . .
O22 O 0.66360(17) 0.8149(3) 0.75260(19) 0.0131(11) Uani 1 1 d . . . . .
O23 O 0.6461(5) 0.7208(8) 1.1328(6) 0.115(4) Uani 1 1 d . U . . .
O24 O 0.6096(2) 0.5508(4) 0.5075(3) 0.0373(17) Uani 1 1 d . . . . .
H24A H 0.589436 0.518486 0.516127 0.056 Uiso 1 1 d R U . . .
H24B H 0.595586 0.594216 0.505977 0.056 Uiso 1 1 d R U . . .
O25 O 0.52676(19) 0.5987(3) 0.4315(2) 0.0200(12) Uani 1 1 d . . . . .
H25A H 0.532199 0.581186 0.400449 0.030 Uiso 1 1 d R U . . .
H25B H 0.500609 0.579066 0.436749 0.030 Uiso 1 1 d R U . . .
O26 O 0.43986(18) 0.5459(3) 0.7317(2) 0.0171(12) Uani 1 1 d . . . . .
O27 O 0.47492(18) 0.6992(3) 0.4861(2) 0.0159(11) Uani 1 1 d . . . . .
O28 O 0.6654(3) 0.4936(5) 0.6699(3) 0.056(2) Uani 1 1 d . . . . .
O29 O 0.6430(2) 0.8562(3) 0.3815(2) 0.0214(12) Uani 1 1 d D . . . .
O30 O 0.80782(19) 0.8481(3) 0.5497(2) 0.0200(12) Uani 1 1 d . . . . .
H30A H 0.809872 0.818102 0.575325 0.030 Uiso 1 1 d R U . . .
H30B H 0.815432 0.825732 0.520635 0.030 Uiso 1 1 d R U . . .
O31 O 0.62359(18) 0.8135(3) 0.4766(2) 0.0149(11) Uani 1 1 d . . . . .
O32 O 0.7153(4) 1.0470(6) 0.7896(4) 0.078(3) Uani 1 1 d . . . . .
O33 O 0.6275(2) 0.9410(3) 0.7253(2) 0.0239(13) Uani 1 1 d . . . . .
O34 O 0.45263(19) 0.5618(3) 0.4729(2) 0.0186(12) Uani 1 1 d . . . . .
O35 O 0.7711(2) 0.9809(3) 0.5222(2) 0.0250(13) Uani 1 1 d . . . . .
O36 O 0.6290(4) 1.1369(8) 0.7452(6) 0.116(3) Uani 1 1 d . U . . .
O37 O 0.64621(19) 0.8668(3) 0.8540(2) 0.0206(12) Uani 1 1 d . . . . .
O38 O 0.57411(17) 0.7044(3) 0.4993(2) 0.0131(11) Uani 1 1 d . . . . .
O39 O 0.4796(2) 0.7201(4) 0.3751(2) 0.0276(14) Uani 1 1 d . . . . .
O40 O 0.5520(5) 1.2788(7) 0.7496(5) 0.115(4) Uani 1 1 d . U . . .
O41 O 0.72486(18) 0.7919(3) 0.8351(2) 0.0199(12) Uani 1 1 d . . . . .
O42 O 0.41076(18) 0.6449(3) 0.5331(2) 0.0163(11) Uani 1 1 d . . . . .
O43 O 0.6876(2) 0.9924(3) 0.4208(2) 0.0296(14) Uani 1 1 d . . . . .
O44 O 0.6000(2) 0.9424(3) 0.4305(3) 0.0270(14) Uani 1 1 d D . . . .
O45 O 0.68407(18) 0.6860(3) 0.7923(2) 0.0193(12) Uani 1 1 d . . . . .
H45 H 0.662866 0.665765 0.772088 0.023 Uiso 1 1 d R U . . .
O46 O 0.56745(18) 0.7822(3) 0.9184(2) 0.0172(11) Uani 1 1 d . . . . .
O48 O 0.45602(19) 0.4713(3) 0.6514(2) 0.0206(12) Uani 1 1 d . . . . .
O49 O 0.5488(2) 0.8715(4) 0.3391(3) 0.0370(16) Uani 1 1 d . . . . .
N1 N 0.6028(2) 0.7661(3) 0.6284(2) 0.0123(13) Uani 1 1 d . . . . .
N2 N 0.4892(2) 0.6554(3) 0.6157(2) 0.0110(12) Uani 1 1 d . . . . .
C1 C 0.6018(3) 0.8084(4) 0.5764(3) 0.0122(15) Uani 1 1 d . . . . .
H1B H 0.623752 0.850912 0.581631 0.015 Uiso 1 1 calc R U . . .
H1A H 0.571084 0.830687 0.567778 0.015 Uiso 1 1 calc R U . . .
C2 C 0.5213(3) 0.7205(4) 0.6153(3) 0.0140(15) Uani 1 1 d . . . . .
H2A H 0.514265 0.757791 0.642674 0.017 Uiso 1 1 calc R U . . .
H2B H 0.516335 0.745630 0.579726 0.017 Uiso 1 1 calc R U . . .
C3 C 0.5714(2) 0.6978(4) 0.6264(3) 0.0146(16) Uani 1 1 d . . . . .
H3A H 0.576275 0.670472 0.661087 0.018 Uiso 1 1 calc R U . . .
H3B H 0.579099 0.662771 0.597846 0.018 Uiso 1 1 calc R U . . .
C4 C 0.4940(3) 0.6030(4) 0.5698(3) 0.0146(15) Uani 1 1 d . . . . .
H4A H 0.487317 0.550459 0.580454 0.018 Uiso 1 1 calc R U . . .
H4B H 0.525899 0.604360 0.561047 0.018 Uiso 1 1 calc R U . . .
C5 C 0.5935(3) 0.8197(4) 0.6734(3) 0.0142(15) Uani 1 1 d . . . . .
H5B H 0.579209 0.790642 0.700850 0.017 Uiso 1 1 calc R U . . .
H5A H 0.571340 0.858595 0.658579 0.017 Uiso 1 1 calc R U . . .
C6 C 0.4976(3) 0.6109(4) 0.6670(3) 0.0134(15) Uani 1 1 d . . . . .
H6B H 0.502364 0.645977 0.698016 0.016 Uiso 1 1 calc R U . . .
H6A H 0.525312 0.579434 0.666616 0.016 Uiso 1 1 calc R U . . .
O1 O 0.6276(2) 0.6091(4) 0.7242(3) 0.0410(17) Uani 1 1 d . . . C 1
H1C H 0.641413 0.576235 0.709307 0.062 Uiso 1 1 d R U . C 1
H1D H 0.609993 0.588335 0.744657 0.062 Uiso 1 1 d R U . C 1


_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 Mo4 2.8382(9) . ?
Mo1 K12 4.05(2) 4_646 ?
Mo1 S4 2.332(2) . ?
Mo1 S8 2.348(2) . ?
Mo1 O4 2.053(5) . ?
Mo1 O8 2.291(5) . ?
Mo1 O11 1.698(5) . ?
Mo1 O12 2.081(5) . ?
Mo2 Mo4 3.2192(9) . ?
Mo2 Mo7 2.8374(9) . ?
Mo2 K11 3.885(3) . ?
Mo2 S2 2.317(2) . ?
Mo2 S5 2.310(2) . ?
Mo2 O22 2.183(5) . ?
Mo2 O37 1.693(6) . ?
Mo2 O41 2.164(5) . ?
Mo2 O45 2.167(5) . ?
Mo3 Mo8 2.8103(10) . ?
Mo3 S3 2.343(2) . ?
Mo3 S6 2.321(2) . ?
Mo3 O25 2.138(5) . ?
Mo3 O27 2.139(5) . ?
Mo3 O38 2.278(5) . ?
Mo3 O39 1.676(6) . ?
Mo4 K3 3.78(2) 7_667 ?
Mo4 K12 4.00(3) 4_646 ?
Mo4 S4 2.334(2) . ?
Mo4 S8 2.350(2) . ?
Mo4 O13 1.685(6) . ?
Mo4 O22 2.342(5) . ?
Mo4 O41 2.082(5) . ?
Mo4 O45 2.076(5) . ?
Mo5 Mo6 2.8060(10) . ?
Mo5 K7 3.793(3) 4_646 ?
Mo5 K16 3.853(2) 7_666 ?
Mo5 S1 2.305(2) . ?
Mo5 S7 2.311(2) . ?
Mo5 O4 2.103(5) . ?
Mo5 O12 2.129(5) . ?
Mo5 O30 2.283(6) . ?
Mo5 O35 1.702(6) . ?
Mo6 Mo8 3.2161(10) . ?
Mo6 K10 3.687(2) 6_575 ?
Mo6 K11 3.771(3) 6_575 ?
Mo6 S1 2.290(2) . ?
Mo6 S7 2.336(2) . ?
Mo6 O29 2.111(6) . ?
Mo6 O31 2.358(5) . ?
Mo6 O43 1.690(6) . ?
Mo6 O44 2.078(6) . ?
Mo7 K11 3.823(3) . ?
Mo7 S2 2.308(2) . ?
Mo7 S5 2.3566(19) . ?
Mo7 O20 2.107(5) 2_656 ?
Mo7 O42 2.141(5) 2_656 ?
Mo7 O46 1.688(5) . ?
Mo7 N2 2.421(6) 2_656 ?
Mo8 K10 3.668(2) 6_575 ?
Mo8 K14 3.998(6) 5_676 ?
Mo8 S3 2.312(2) . ?
Mo8 S6 2.310(2) . ?
Mo8 O29 2.111(6) . ?
Mo8 O31 2.351(5) . ?
Mo8 O44 2.088(6) . ?
Mo8 O49 1.678(6) . ?
K2 K3 2.97(3) 6_575 ?
K2 S7 3.644(6) . ?
K2 P1 3.434(5) . ?
K2 O3 2.48(4) . ?
K2 O5 3.08(2) . ?
K2 O8 2.984(8) . ?
K2 O12 3.294(8) . ?
K2 O13 3.131(8) 4_656 ?
K2 O17 3.141(19) 4_646 ?
K2 O32 2.895(12) . ?
K2 O33 2.912(8) . ?
K2 O36 3.163(16) . ?
K3 K11 4.11(2) . ?
K3 K12 5.02(4) 6_576 ?
K3 S2 3.59(3) 7_667 ?
K3 O3 2.36(6) 6_576 ?
K3 O13 3.00(3) 7_667 ?
K3 O17 3.21(3) 7_677 ?
K3 O19 2.78(3) . ?
K3 O23 3.09(3) . ?
K3 O41 3.05(3) 7_667 ?
K5 K5 4.950(8) 5_677 ?
K5 K14 4.295(10) 2_656 ?
K5 O5 3.00(2) 2_656 ?
K5 O9 3.326(14) 2_656 ?
K5 O14 3.163(9) 5_677 ?
K5 O14 3.042(9) . ?
K5 O15 3.034(11) . ?
K5 C1 3.535(8) 2_656 ?
K7 K16 4.137(5) 6_576 ?
K7 P8 3.505(4) 2_666 ?
K7 O12 3.360(6) 4_656 ?
K7 O17 2.922(18) . ?
K7 O18 2.926(15) . ?
K7 O20 2.692(6) 2_666 ?
K7 O24 2.768(8) 6_576 ?
K7 O30 2.899(7) 4_656 ?
K7 O35 2.794(7) 4_656 ?
K7 O48 3.250(7) 2_666 ?
K10 O9 3.230(13) . ?
K10 O15 2.837(10) . ?
K10 O29 2.813(6) 6_576 ?
K10 O32 2.912(11) . ?
K10 O33 2.647(6) . ?
K10 O36 2.825(14) . ?
K10 O37 2.813(6) . ?
K10 O43 3.030(7) 6_576 ?
K10 O44 3.103(6) 6_576 ?
K10 O49 3.094(7) 6_576 ?
K11 K15 3.646(16) . ?
K11 S2 3.366(4) . ?
K11 S7 3.400(3) 6_576 ?
K11 O2 2.453(15) . ?
K11 O10 2.759(17) . ?
K11 O14 2.894(8) . ?
K11 O19 2.798(12) . ?
K11 O37 2.887(6) . ?
K11 O43 3.025(7) 6_576 ?
K11 O46 2.837(6) . ?
K12 K13 3.77(3) . ?
K12 K14 3.67(3) . ?
K12 S3 3.75(3) 6_576 ?
K12 S4 3.32(3) 4_656 ?
K12 O11 3.08(3) 4_656 ?
K12 O13 3.09(3) 4_656 ?
K12 O18 2.92(3) . ?
K12 O23 2.95(4) 6_575 ?
K12 O36 2.58(3) . ?
K12 O40 2.42(3) . ?
K13 K13 3.268(17) 2_656 ?
K13 K14 4.742(11) . ?
K13 P8 3.533(8) 1_565 ?
K13 P8 3.754(7) 2_666 ?
K13 O21 2.712(13) . ?
K13 O26 2.743(9) 2_666 ?
K13 O39 3.211(9) 5_676 ?
K13 O40 2.711(14) . ?
K13 O48 2.802(10) 1_565 ?
K14 K14 3.86(2) 2_656 ?
K14 O5 2.87(2) . ?
K14 O9 2.79(2) . ?
K14 O36 2.695(14) . ?
K14 O39 2.937(10) 5_676 ?
K14 O40 2.602(16) . ?
K14 O49 2.789(10) 5_676 ?
K15 K15 4.49(3) 7_667 ?
K15 S2 3.643(14) 7_667 ?
K15 O6 3.312(19) 6_566 ?
K15 O19 2.47(2) . ?
K15 O23 2.77(2) . ?
K15 O41 3.121(16) 7_667 ?
K16 S1 3.354(3) 7_666 ?
K16 S8 3.644(3) . ?
K16 O6 2.905(10) . ?
K16 O7 3.039(8) . ?
K16 O16 3.025(6) . ?
K16 O24 2.660(7) . ?
K16 O28 2.715(9) . ?
K16 O35 2.916(6) 7_666 ?
P1 O8 1.519(5) . ?
P1 O22 1.550(5) . ?
P1 O33 1.489(6) . ?
P1 C5 1.827(8) . ?
P4 O27 1.525(6) . ?
P4 O34 1.509(5) . ?
P4 O42 1.539(5) . ?
P4 C4 1.801(8) . ?
P6 O16 1.510(6) . ?
P6 O31 1.530(5) . ?
P6 O38 1.519(5) . ?
P6 C1 1.822(7) . ?
P8 O20 1.545(6) . ?
P8 O26 1.504(5) . ?
P8 O48 1.521(6) . ?
P8 C6 1.832(7) . ?
O4 H4 0.8861 . ?
O21 H21A 0.8899 . ?
O21 H21B 0.8697 . ?
O24 H24A 0.8698 . ?
O24 H24B 0.8697 . ?
O25 H25A 0.8696 . ?
O25 H25B 0.8698 . ?
O29 H29 0.85(2) . ?
O30 H30A 0.8281 . ?
O30 H30B 0.8801 . ?
O44 H44 0.849(15) . ?
O45 H45 0.8382 . ?
N1 C1 1.498(9) . ?
N1 C3 1.518(9) . ?
N1 C5 1.519(9) . ?
N2 C2 1.489(9) . ?
N2 C4 1.495(9) . ?
N2 C6 1.501(9) . ?
C1 H1B 0.9900 . ?
C1 H1A 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.527(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5B 0.9900 . ?
C5 H5A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 H6A 0.9900 . ?
O1 H1C 0.8219 . ?
O1 H1D 0.8524 . ?

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
Mo4 Mo1 K12 68.5(5) . 4_646 ?
S4 Mo1 Mo4 52.56(5) . . ?
S4 Mo1 K12 55.1(5) . 4_646 ?
S4 Mo1 S8 105.08(7) . . ?
S8 Mo1 Mo4 52.87(5) . . ?
S8 Mo1 K12 102.4(4) . 4_646 ?
O4 Mo1 Mo4 140.35(14) . . ?
O4 Mo1 K12 140.5(5) . 4_646 ?
O4 Mo1 S4 156.71(16) . . ?
O4 Mo1 S8 89.14(15) . . ?
O4 Mo1 O8 80.57(19) . . ?
O4 Mo1 O12 70.1(2) . . ?
O8 Mo1 Mo4 84.17(13) . . ?
O8 Mo1 K12 137.6(5) . 4_646 ?
O8 Mo1 S4 82.64(14) . . ?
O8 Mo1 S8 84.07(14) . . ?
O11 Mo1 Mo4 99.84(19) . . ?
O11 Mo1 K12 44.7(5) . 4_646 ?
O11 Mo1 S4 99.2(2) . . ?
O11 Mo1 S8 98.9(2) . . ?
O11 Mo1 O4 96.6(2) . . ?
O11 Mo1 O8 175.9(2) . . ?
O11 Mo1 O12 97.7(3) . . ?
O12 Mo1 Mo4 141.47(15) . . ?
O12 Mo1 K12 102.8(4) . 4_646 ?
O12 Mo1 S4 90.91(15) . . ?
O12 Mo1 S8 154.75(16) . . ?
O12 Mo1 O8 78.7(2) . . ?
Mo4 Mo2 K11 136.80(5) . . ?
Mo7 Mo2 Mo4 144.38(3) . . ?
Mo7 Mo2 K11 67.24(5) . . ?
S2 Mo2 Mo4 111.12(6) . . ?
S2 Mo2 Mo7 52.01(5) . . ?
S2 Mo2 K11 59.52(7) . . ?
S5 Mo2 Mo4 119.64(5) . . ?
S5 Mo2 Mo7 53.31(5) . . ?
S5 Mo2 K11 103.20(7) . . ?
S5 Mo2 S2 103.74(7) . . ?
O22 Mo2 Mo4 46.67(13) . . ?
O22 Mo2 Mo7 143.47(13) . . ?
O22 Mo2 K11 134.32(14) . . ?
O22 Mo2 S2 157.78(15) . . ?
O22 Mo2 S5 90.34(14) . . ?
O37 Mo2 Mo4 115.21(18) . . ?
O37 Mo2 Mo7 99.75(18) . . ?
O37 Mo2 K11 42.95(19) . . ?
O37 Mo2 S2 101.4(2) . . ?
O37 Mo2 S5 103.6(2) . . ?
O37 Mo2 O22 91.6(2) . . ?
O37 Mo2 O41 90.5(2) . . ?
O37 Mo2 O45 154.8(2) . . ?
O41 Mo2 Mo4 39.76(14) . . ?
O41 Mo2 Mo7 139.65(15) . . ?
O41 Mo2 K11 97.38(15) . . ?
O41 Mo2 S2 87.78(15) . . ?
O41 Mo2 S5 159.38(15) . . ?
O41 Mo2 O22 74.07(19) . . ?
O41 Mo2 O45 67.6(2) . . ?
O45 Mo2 Mo4 39.61(14) . . ?
O45 Mo2 Mo7 105.07(14) . . ?
O45 Mo2 K11 147.69(16) . . ?
O45 Mo2 S2 90.45(16) . . ?
O45 Mo2 S5 94.91(16) . . ?
O45 Mo2 O22 71.0(2) . . ?
S3 Mo3 Mo8 52.36(5) . . ?
S6 Mo3 Mo8 52.46(6) . . ?
S6 Mo3 S3 104.40(8) . . ?
O25 Mo3 Mo8 135.73(15) . . ?
O25 Mo3 S3 84.53(15) . . ?
O25 Mo3 S6 160.26(16) . . ?
O25 Mo3 O27 81.6(2) . . ?
O25 Mo3 O38 78.2(2) . . ?
O27 Mo3 Mo8 137.06(14) . . ?
O27 Mo3 S3 161.54(16) . . ?
O27 Mo3 S6 85.40(15) . . ?
O27 Mo3 O38 82.44(19) . . ?
O38 Mo3 Mo8 85.94(13) . . ?
O38 Mo3 S3 82.80(14) . . ?
O38 Mo3 S6 85.41(14) . . ?
O39 Mo3 Mo8 100.1(2) . . ?
O39 Mo3 S3 98.8(2) . . ?
O39 Mo3 S6 100.3(2) . . ?
O39 Mo3 O25 95.6(3) . . ?
O39 Mo3 O27 94.7(3) . . ?
O39 Mo3 O38 173.4(3) . . ?
Mo1 Mo4 Mo2 129.91(3) . . ?
Mo1 Mo4 K3 150.3(4) . 7_667 ?
Mo1 Mo4 K12 70.2(5) . 4_646 ?
Mo2 Mo4 K3 77.2(4) . 7_667 ?
Mo2 Mo4 K12 143.4(5) . 4_646 ?
S4 Mo4 Mo1 52.52(5) . . ?
S4 Mo4 Mo2 108.10(5) . . ?
S4 Mo4 K3 113.0(4) . 7_667 ?
S4 Mo4 K12 56.0(4) . 4_646 ?
S4 Mo4 S8 104.96(7) . . ?
S4 Mo4 O22 85.39(14) . . ?
S8 Mo4 Mo1 52.80(5) . . ?
S8 Mo4 Mo2 112.61(5) . . ?
S8 Mo4 K3 135.5(4) . 7_667 ?
S8 Mo4 K12 103.7(5) . 4_646 ?
O13 Mo4 Mo1 103.3(2) . . ?
O13 Mo4 Mo2 126.8(2) . . ?
O13 Mo4 K3 50.5(5) . 7_667 ?
O13 Mo4 K12 46.3(5) . 4_646 ?
O13 Mo4 S4 101.8(2) . . ?
O13 Mo4 S8 100.4(2) . . ?
O13 Mo4 O22 169.3(2) . . ?
O13 Mo4 O41 100.1(3) . . ?
O13 Mo4 O45 101.3(3) . . ?
O22 Mo4 Mo1 87.35(12) . . ?
O22 Mo4 Mo2 42.69(12) . . ?
O22 Mo4 K3 119.4(4) . 7_667 ?
O22 Mo4 K12 141.4(4) . 4_646 ?
O22 Mo4 S8 85.16(13) . . ?
O41 Mo4 Mo1 135.58(16) . . ?
O41 Mo4 Mo2 41.66(15) . . ?
O41 Mo4 K3 53.6(5) . 7_667 ?
O41 Mo4 K12 101.8(5) . 4_646 ?
O41 Mo4 S4 86.07(16) . . ?
O41 Mo4 S8 154.16(16) . . ?
O41 Mo4 O22 72.29(19) . . ?
O45 Mo4 Mo1 138.21(16) . . ?
O45 Mo4 Mo2 41.70(15) . . ?
O45 Mo4 K3 68.8(4) . 7_667 ?
O45 Mo4 K12 146.2(4) . 4_646 ?
O45 Mo4 S4 149.73(16) . . ?
O45 Mo4 S8 89.85(17) . . ?
O45 Mo4 O22 69.44(19) . . ?
O45 Mo4 O41 70.8(2) . . ?
Mo6 Mo5 K7 142.18(10) . 4_646 ?
Mo6 Mo5 K16 82.75(4) . 7_666 ?
K7 Mo5 K16 65.52(8) 4_646 7_666 ?
S1 Mo5 Mo6 52.13(6) . . ?
S1 Mo5 K7 118.75(7) . 4_646 ?
S1 Mo5 K16 59.90(6) . 7_666 ?
S1 Mo5 S7 103.81(8) . . ?
S7 Mo5 Mo6 53.25(5) . . ?
S7 Mo5 K7 128.12(9) . 4_646 ?
S7 Mo5 K16 121.90(7) . 7_666 ?
O4 Mo5 Mo6 102.59(15) . . ?
O4 Mo5 K7 114.49(18) . 4_646 ?
O4 Mo5 K16 136.73(15) . 7_666 ?
O4 Mo5 S1 89.35(15) . . ?
O4 Mo5 S7 92.95(15) . . ?
O4 Mo5 O12 68.2(2) . . ?
O4 Mo5 O30 81.3(2) . . ?
O12 Mo5 Mo6 145.81(15) . . ?
O12 Mo5 K7 61.80(16) . 4_646 ?
O12 Mo5 K16 127.25(15) . 7_666 ?
O12 Mo5 S1 152.53(16) . . ?
O12 Mo5 S7 93.38(16) . . ?
O12 Mo5 O30 77.7(2) . . ?
O30 Mo5 Mo6 135.10(14) . . ?
O30 Mo5 K7 49.74(16) . 4_646 ?
O30 Mo5 K16 66.68(14) . 7_666 ?
O30 Mo5 S1 83.57(15) . . ?
O30 Mo5 S7 170.65(15) . . ?
O35 Mo5 Mo6 100.1(2) . . ?
O35 Mo5 K7 42.8(2) . 4_646 ?
O35 Mo5 K16 45.2(2) . 7_666 ?
O35 Mo5 S1 103.4(2) . . ?
O35 Mo5 S7 102.0(2) . . ?
O35 Mo5 O4 157.2(3) . . ?
O35 Mo5 O12 93.6(2) . . ?
O35 Mo5 O30 81.5(3) . . ?
Mo5 Mo6 Mo8 144.74(3) . . ?
Mo5 Mo6 K10 150.47(5) . 6_575 ?
Mo5 Mo6 K11 98.48(6) . 6_575 ?
Mo8 Mo6 K10 63.76(4) . 6_575 ?
Mo8 Mo6 K11 103.83(6) . 6_575 ?
K10 Mo6 K11 73.05(6) 6_575 6_575 ?
S1 Mo6 Mo5 52.61(5) . . ?
S1 Mo6 Mo8 114.47(6) . . ?
S1 Mo6 K10 117.76(7) . 6_575 ?
S1 Mo6 K11 141.13(8) . 6_575 ?
S1 Mo6 S7 103.49(8) . . ?
S1 Mo6 O31 88.91(14) . . ?
S7 Mo6 Mo5 52.44(5) . . ?
S7 Mo6 Mo8 116.54(6) . . ?
S7 Mo6 K10 134.48(7) . 6_575 ?
S7 Mo6 K11 62.56(7) . 6_575 ?
S7 Mo6 O31 87.70(13) . . ?
O29 Mo6 Mo5 139.77(17) . . ?
O29 Mo6 Mo8 40.38(16) . . ?
O29 Mo6 K10 49.36(16) . 6_575 ?
O29 Mo6 K11 119.84(17) . 6_575 ?
O29 Mo6 S1 87.75(17) . . ?
O29 Mo6 S7 156.45(16) . . ?
O29 Mo6 O31 71.68(19) . . ?
O31 Mo6 Mo5 97.95(13) . . ?
O31 Mo6 Mo8 46.84(13) . . ?
O31 Mo6 K10 110.32(13) . 6_575 ?
O31 Mo6 K11 123.99(14) . 6_575 ?
O43 Mo6 Mo5 97.9(2) . . ?
O43 Mo6 Mo8 117.3(2) . . ?
O43 Mo6 K10 54.3(2) . 6_575 ?
O43 Mo6 K11 51.5(2) . 6_575 ?
O43 Mo6 S1 102.1(2) . . ?
O43 Mo6 S7 100.7(2) . . ?
O43 Mo6 O29 96.9(3) . . ?
O43 Mo6 O31 164.0(3) . . ?
O43 Mo6 O44 94.2(3) . . ?
O44 Mo6 Mo5 144.99(18) . . ?
O44 Mo6 Mo8 39.58(17) . . ?
O44 Mo6 K10 57.26(17) . 6_575 ?
O44 Mo6 K11 64.51(18) . 6_575 ?
O44 Mo6 S1 154.04(18) . . ?
O44 Mo6 S7 93.07(18) . . ?
O44 Mo6 O29 70.1(2) . . ?
O44 Mo6 O31 71.7(2) . . ?
Mo2 Mo7 K11 69.58(5) . . ?
S2 Mo7 Mo2 52.29(5) . . ?
S2 Mo7 K11 60.80(8) . . ?
S2 Mo7 S5 102.55(7) . . ?
S2 Mo7 N2 161.54(16) . 2_656 ?
S5 Mo7 Mo2 51.80(5) . . ?
S5 Mo7 K11 104.00(7) . . ?
S5 Mo7 N2 90.91(15) . 2_656 ?
O20 Mo7 Mo2 101.83(14) 2_656 . ?
O20 Mo7 K11 155.00(15) 2_656 . ?
O20 Mo7 S2 95.06(15) 2_656 . ?
O20 Mo7 S5 86.65(15) 2_656 . ?
O20 Mo7 O42 81.7(2) 2_656 2_656 ?
O20 Mo7 N2 72.9(2) 2_656 2_656 ?
O42 Mo7 Mo2 136.98(14) 2_656 . ?
O42 Mo7 K11 89.18(15) 2_656 . ?
O42 Mo7 S2 84.73(15) 2_656 . ?
O42 Mo7 S5 166.77(16) 2_656 . ?
O42 Mo7 N2 79.8(2) 2_656 2_656 ?
O46 Mo7 Mo2 96.89(18) . . ?
O46 Mo7 K11 43.17(19) . . ?
O46 Mo7 S2 103.92(19) . . ?
O46 Mo7 S5 97.71(19) . . ?
O46 Mo7 O20 159.0(2) . 2_656 ?
O46 Mo7 O42 91.1(2) . 2_656 ?
O46 Mo7 N2 86.5(2) . 2_656 ?
N2 Mo7 Mo2 142.71(15) 2_656 . ?
N2 Mo7 K11 128.39(15) 2_656 . ?
Mo3 Mo8 Mo6 133.80(3) . . ?
Mo3 Mo8 K10 161.24(5) . 6_575 ?
Mo3 Mo8 K14 72.55(14) . 5_676 ?
Mo6 Mo8 K10 64.39(4) . 6_575 ?
Mo6 Mo8 K14 151.61(13) . 5_676 ?
K10 Mo8 K14 90.84(15) 6_575 5_676 ?
S3 Mo8 Mo3 53.37(5) . . ?
S3 Mo8 Mo6 112.10(6) . . ?
S3 Mo8 K10 120.62(7) . 6_575 ?
S3 Mo8 K14 91.96(13) . 5_676 ?
S3 Mo8 O31 84.49(14) . . ?
S6 Mo8 Mo3 52.82(5) . . ?
S6 Mo8 Mo6 111.60(6) . . ?
S6 Mo8 K10 131.62(7) . 6_575 ?
S6 Mo8 K14 73.69(16) . 5_676 ?
S6 Mo8 S3 105.76(8) . . ?
S6 Mo8 O31 84.75(14) . . ?
O29 Mo8 Mo3 137.76(16) . . ?
O29 Mo8 Mo6 40.39(15) . . ?
O29 Mo8 K10 49.80(16) . 6_575 ?
O29 Mo8 K14 131.5(2) . 5_676 ?
O29 Mo8 S3 87.83(17) . . ?
O29 Mo8 S6 151.78(17) . . ?
O29 Mo8 O31 71.83(19) . . ?
O31 Mo8 Mo3 86.78(13) . . ?
O31 Mo8 Mo6 47.02(13) . . ?
O31 Mo8 K10 111.12(13) . 6_575 ?
O31 Mo8 K14 156.3(2) . 5_676 ?
O44 Mo8 Mo3 137.47(17) . . ?
O44 Mo8 Mo6 39.34(18) . . ?
O44 Mo8 K10 57.69(17) . 6_575 ?
O44 Mo8 K14 116.3(2) . 5_676 ?
O44 Mo8 S3 151.27(19) . . ?
O44 Mo8 S6 88.18(18) . . ?
O44 Mo8 O29 69.9(2) . . ?
O44 Mo8 O31 71.7(2) . . ?
O49 Mo8 Mo3 105.0(2) . . ?
O49 Mo8 Mo6 121.2(2) . . ?
O49 Mo8 K10 57.0(2) . 6_575 ?
O49 Mo8 K14 34.8(3) . 5_676 ?
O49 Mo8 S3 101.7(3) . . ?
O49 Mo8 S6 103.0(2) . . ?
O49 Mo8 O29 98.1(3) . . ?
O49 Mo8 O31 168.1(3) . . ?
O49 Mo8 O44 99.3(3) . . ?
K3 K2 S7 77.4(5) 6_575 . ?
K3 K2 P1 158.9(5) 6_575 . ?
K3 K2 O8 136.7(6) 6_575 . ?
K3 K2 O12 91.5(5) 6_575 . ?
K3 K2 O36 97.7(6) 6_575 . ?
P1 K2 S7 81.56(12) . . ?
O3 K2 S7 85.5(10) . . ?
O3 K2 P1 126.8(14) . . ?
O3 K2 O8 135.8(13) . . ?
O3 K2 O12 132.3(10) . . ?
O3 K2 O32 113.4(10) . . ?
O3 K2 O33 108.8(13) . . ?
O3 K2 O36 58.4(10) . . ?
O5 K2 S7 67.6(3) . . ?
O5 K2 P1 86.7(4) . . ?
O5 K2 O12 122.1(4) . . ?
O5 K2 O13 100.7(4) . 4_656 ?
O5 K2 O17 143.7(5) . 4_646 ?
O5 K2 O36 64.7(4) . . ?
O8 K2 S7 63.05(15) . . ?
O8 K2 P1 26.20(11) . . ?
O8 K2 O5 95.9(4) . . ?
O8 K2 O12 52.20(17) . . ?
O8 K2 O13 158.8(3) . 4_656 ?
O8 K2 O17 97.5(4) . 4_646 ?
O8 K2 O36 121.4(3) . . ?
O12 K2 S7 55.27(13) . . ?
O12 K2 P1 77.52(16) . . ?
O13 K2 S7 136.0(2) 4_656 . ?
O13 K2 P1 141.8(2) 4_656 . ?
O13 K2 O12 125.5(2) 4_656 . ?
O13 K2 O17 76.7(3) 4_656 4_646 ?
O13 K2 O36 56.5(3) 4_656 . ?
O17 K2 S7 89.0(3) 4_646 . ?
O17 K2 P1 118.0(4) 4_646 . ?
O17 K2 O12 48.8(3) 4_646 . ?
O17 K2 O36 131.6(4) 4_646 . ?
O32 K2 K3 117.6(6) . 6_575 ?
O32 K2 S7 160.5(3) . . ?
O32 K2 P1 83.2(2) . . ?
O32 K2 O5 123.6(4) . . ?
O32 K2 O8 98.4(3) . . ?
O32 K2 O12 109.4(3) . . ?
O32 K2 O13 61.3(2) . 4_656 ?
O32 K2 O17 87.5(4) . 4_646 ?
O32 K2 O33 72.7(3) . . ?
O32 K2 O36 61.3(4) . . ?
O33 K2 K3 158.6(6) . 6_575 ?
O33 K2 S7 97.65(19) . . ?
O33 K2 P1 25.46(12) . . ?
O33 K2 O5 74.9(4) . . ?
O33 K2 O8 51.50(17) . . ?
O33 K2 O12 102.9(2) . . ?
O33 K2 O13 120.8(2) . 4_656 ?
O33 K2 O17 137.9(4) . 4_646 ?
O33 K2 O36 69.9(3) . . ?
O36 K2 S7 132.3(3) . . ?
O36 K2 P1 95.4(3) . . ?
O36 K2 O12 169.3(4) . . ?
Mo4 K3 K11 162.1(7) 7_667 . ?
Mo4 K3 K12 51.8(4) 7_667 6_576 ?
K2 K3 Mo4 84.4(6) 6_576 7_667 ?
K2 K3 K11 99.2(7) 6_576 . ?
K2 K3 K12 73.0(6) 6_576 6_576 ?
K2 K3 S2 127.5(8) 6_576 7_667 ?
K2 K3 O13 63.2(6) 6_576 7_667 ?
K2 K3 O17 61.0(6) 6_576 7_677 ?
K2 K3 O23 96.4(8) 6_576 . ?
K2 K3 O41 117.6(8) 6_576 7_667 ?
K11 K3 K12 112.3(6) . 6_576 ?
S2 K3 Mo4 77.1(5) 7_667 7_667 ?
S2 K3 K11 113.1(7) 7_667 . ?
S2 K3 K12 124.4(7) 7_667 6_576 ?
O3 K3 K11 77.5(12) 6_576 . ?
O3 K3 O19 119.8(15) 6_576 . ?
O3 K3 O23 46.4(12) 6_576 . ?
O13 K3 Mo4 25.7(2) 7_667 7_667 ?
O13 K3 K11 144.3(8) 7_667 . ?
O13 K3 K12 35.1(4) 7_667 6_576 ?
O13 K3 S2 101.7(7) 7_667 7_667 ?
O13 K3 O17 77.5(6) 7_667 7_677 ?
O13 K3 O23 66.8(6) 7_667 . ?
O13 K3 O41 57.3(5) 7_667 7_667 ?
O17 K3 Mo4 74.1(5) 7_677 7_667 ?
O17 K3 K11 123.1(8) 7_677 . ?
O17 K3 K12 110.9(7) 7_677 6_576 ?
O17 K3 S2 66.7(5) 7_677 7_667 ?
O19 K3 Mo4 148.6(10) . 7_667 ?
O19 K3 K2 118.3(10) . 6_576 ?
O19 K3 K11 42.7(4) . . ?
O19 K3 K12 151.3(8) . 6_576 ?
O19 K3 S2 71.8(6) . 7_667 ?
O19 K3 O13 173.0(10) . 7_667 ?
O19 K3 O17 97.2(8) . 7_677 ?
O19 K3 O23 118.9(9) . . ?
O19 K3 O41 118.7(10) . 7_667 ?
O23 K3 Mo4 76.0(6) . 7_667 ?
O23 K3 K11 86.1(6) . . ?
O23 K3 K12 32.9(5) . 6_576 ?
O23 K3 S2 124.9(10) . 7_667 ?
O23 K3 O17 143.8(9) . 7_677 ?
O41 K3 Mo4 33.4(3) 7_667 7_667 ?
O41 K3 K11 140.6(9) 7_667 . ?
O41 K3 K12 69.5(6) 7_667 6_576 ?
O41 K3 S2 55.1(5) 7_667 7_667 ?
O41 K3 O17 88.8(7) 7_667 7_677 ?
O41 K3 O23 76.9(7) 7_667 . ?
K14 K5 K5 109.62(18) 2_656 5_677 ?
O5 K5 K5 96.7(3) 2_656 5_677 ?
O5 K5 K14 41.8(4) 2_656 2_656 ?
O5 K5 O9 67.1(5) 2_656 2_656 ?
O5 K5 O14 127.3(4) 2_656 . ?
O5 K5 O14 66.5(3) 2_656 5_677 ?
O5 K5 O15 119.6(4) 2_656 . ?
O5 K5 C1 97.3(4) 2_656 2_656 ?
O9 K5 K5 148.6(3) 2_656 5_677 ?
O9 K5 K14 40.5(3) 2_656 2_656 ?
O9 K5 C1 104.8(3) 2_656 2_656 ?
O14 K5 K5 36.24(15) 5_677 5_677 ?
O14 K5 K5 37.94(16) . 5_677 ?
O14 K5 K14 115.18(19) . 2_656 ?
O14 K5 K14 96.7(2) 5_677 2_656 ?
O14 K5 O9 133.1(4) 5_677 2_656 ?
O14 K5 O9 132.8(3) . 2_656 ?
O14 K5 O14 74.2(2) . 5_677 ?
O14 K5 C1 115.3(2) . 2_656 ?
O14 K5 C1 87.9(2) 5_677 2_656 ?
O15 K5 K5 119.6(3) . 5_677 ?
O15 K5 K14 79.4(2) . 2_656 ?
O15 K5 O9 56.7(4) . 2_656 ?
O15 K5 O14 152.7(3) . 5_677 ?
O15 K5 O14 83.0(3) . . ?
O15 K5 C1 115.8(3) . 2_656 ?
C1 K5 K5 103.82(17) 2_656 5_677 ?
C1 K5 K14 128.59(19) 2_656 2_656 ?
Mo5 K7 K16 57.94(6) 4_656 6_576 ?
P8 K7 Mo5 160.89(15) 2_666 4_656 ?
P8 K7 K16 141.13(12) 2_666 6_576 ?
O12 K7 Mo5 33.94(9) 4_656 4_656 ?
O12 K7 K16 91.86(11) 4_656 6_576 ?
O12 K7 P8 126.95(17) 4_656 2_666 ?
O17 K7 Mo5 75.1(3) . 4_656 ?
O17 K7 K16 123.2(4) . 6_576 ?
O17 K7 P8 89.3(3) . 2_666 ?
O17 K7 O12 49.6(3) . 4_656 ?
O17 K7 O18 60.9(5) . . ?
O17 K7 O48 108.0(4) . 2_666 ?
O18 K7 Mo5 99.5(2) . 4_656 ?
O18 K7 K16 149.1(3) . 6_576 ?
O18 K7 P8 62.6(2) . 2_666 ?
O18 K7 O12 67.6(3) . 4_656 ?
O18 K7 O48 61.5(3) . 2_666 ?
O20 K7 Mo5 153.13(18) 2_666 4_656 ?
O20 K7 K16 131.4(2) 2_666 6_576 ?
O20 K7 P8 24.69(12) 2_666 2_666 ?
O20 K7 O12 128.85(18) 2_666 4_656 ?
O20 K7 O17 80.8(3) 2_666 . ?
O20 K7 O18 78.6(3) 2_666 . ?
O20 K7 O24 106.9(2) 2_666 6_576 ?
O20 K7 O30 166.0(3) 2_666 4_656 ?
O20 K7 O35 138.3(3) 2_666 4_656 ?
O20 K7 O48 48.89(16) 2_666 2_666 ?
O24 K7 Mo5 92.95(15) 6_576 4_656 ?
O24 K7 K16 39.39(15) 6_576 6_576 ?
O24 K7 P8 104.75(17) 6_576 2_666 ?
O24 K7 O12 124.09(18) 6_576 4_656 ?
O24 K7 O17 161.4(5) 6_576 . ?
O24 K7 O18 136.5(4) 6_576 . ?
O24 K7 O30 75.18(18) 6_576 4_656 ?
O24 K7 O35 84.1(2) 6_576 4_656 ?
O24 K7 O48 89.25(19) 6_576 2_666 ?
O30 K7 Mo5 36.94(12) 4_656 4_656 ?
O30 K7 K16 58.79(13) 4_656 6_576 ?
O30 K7 P8 141.4(2) 4_656 2_666 ?
O30 K7 O12 51.89(15) 4_656 4_656 ?
O30 K7 O17 101.5(3) 4_656 . ?
O30 K7 O18 90.4(3) 4_656 . ?
O30 K7 O48 118.0(2) 4_656 2_666 ?
O35 K7 Mo5 24.44(12) 4_656 4_656 ?
O35 K7 K16 44.75(13) 4_656 6_576 ?
O35 K7 P8 162.4(2) 4_656 2_666 ?
O35 K7 O12 53.32(15) 4_656 4_656 ?
O35 K7 O17 79.3(4) 4_656 . ?
O35 K7 O18 121.0(3) 4_656 . ?
O35 K7 O30 55.18(17) 4_656 4_656 ?
O35 K7 O48 171.6(2) 4_656 2_666 ?
O48 K7 Mo5 152.0(2) 2_666 4_656 ?
O48 K7 K16 128.60(14) 2_666 6_576 ?
O48 K7 P8 25.67(10) 2_666 2_666 ?
O48 K7 O12 128.2(2) 2_666 4_656 ?
Mo8 K10 Mo6 51.86(3) 6_576 6_576 ?
O9 K10 Mo6 149.0(2) . 6_576 ?
O9 K10 Mo8 98.3(2) . 6_576 ?
O15 K10 Mo6 106.0(2) . 6_576 ?
O15 K10 Mo8 86.7(2) . 6_576 ?
O15 K10 O9 58.2(4) . . ?
O15 K10 O32 157.3(3) . . ?
O15 K10 O43 107.5(3) . 6_576 ?
O15 K10 O44 75.3(3) . 6_576 ?
O15 K10 O49 74.3(2) . 6_576 ?
O29 K10 Mo6 34.71(12) 6_576 6_576 ?
O29 K10 Mo8 34.97(12) 6_576 6_576 ?
O29 K10 O9 125.3(3) 6_576 . ?
O29 K10 O15 119.1(3) 6_576 . ?
O29 K10 O32 81.1(2) 6_576 . ?
O29 K10 O36 74.0(3) 6_576 . ?
O29 K10 O37 122.51(18) 6_576 . ?
O29 K10 O43 58.45(17) 6_576 6_576 ?
O29 K10 O44 47.68(16) 6_576 6_576 ?
O29 K10 O49 58.04(18) 6_576 6_576 ?
O32 K10 Mo6 84.8(2) . 6_576 ?
O32 K10 Mo8 115.1(2) . 6_576 ?
O32 K10 O9 120.3(4) . . ?
O32 K10 O43 73.2(2) . 6_576 ?
O32 K10 O44 118.8(2) . 6_576 ?
O32 K10 O49 128.0(3) . 6_576 ?
O33 K10 Mo6 155.84(16) . 6_576 ?
O33 K10 Mo8 151.23(16) . 6_576 ?
O33 K10 O9 55.1(3) . . ?
O33 K10 O15 87.2(3) . . ?
O33 K10 O29 150.3(2) . 6_576 ?
O33 K10 O32 76.4(2) . . ?
O33 K10 O36 79.1(4) . . ?
O33 K10 O37 78.65(17) . . ?
O33 K10 O43 130.06(19) . 6_576 ?
O33 K10 O44 161.8(2) . 6_576 ?
O33 K10 O49 124.8(2) . 6_576 ?
O36 K10 Mo6 106.8(3) . 6_576 ?
O36 K10 Mo8 82.3(3) . 6_576 ?
O36 K10 O9 72.6(5) . . ?
O36 K10 O15 127.2(3) . . ?
O36 K10 O32 65.3(3) . . ?
O36 K10 O43 120.3(3) . 6_576 ?
O36 K10 O44 115.4(4) . 6_576 ?
O36 K10 O49 72.9(3) . 6_576 ?
O37 K10 Mo6 87.88(13) . 6_576 ?
O37 K10 Mo8 123.99(13) . 6_576 ?
O37 K10 O9 106.5(3) . . ?
O37 K10 O15 66.9(2) . . ?
O37 K10 O32 94.2(2) . . ?
O37 K10 O36 152.8(3) . . ?
O37 K10 O43 65.36(17) . 6_576 ?
O37 K10 O44 89.70(17) . 6_576 ?
O37 K10 O49 133.44(19) . 6_576 ?
O43 K10 Mo6 26.94(11) 6_576 6_576 ?
O43 K10 Mo8 78.47(12) 6_576 6_576 ?
O43 K10 O9 165.6(4) 6_576 . ?
O43 K10 O44 53.72(17) 6_576 6_576 ?
O43 K10 O49 105.10(18) 6_576 6_576 ?
O44 K10 Mo6 34.28(12) 6_576 6_576 ?
O44 K10 Mo8 34.66(12) 6_576 6_576 ?
O44 K10 O9 116.6(3) 6_576 . ?
O49 K10 Mo6 78.82(13) 6_576 6_576 ?
O49 K10 Mo8 27.07(12) 6_576 6_576 ?
O49 K10 O9 71.3(2) 6_576 . ?
O49 K10 O44 55.44(18) 6_576 6_576 ?
Mo6 K11 Mo7 144.07(9) 6_576 . ?
K15 K11 Mo6 115.2(2) . 6_576 ?
K15 K11 Mo7 95.7(3) . . ?
S2 K11 Mo6 136.05(10) . 6_576 ?
S2 K11 Mo7 36.75(4) . . ?
S2 K11 K15 71.6(3) . . ?
S2 K11 S7 149.74(12) . 6_576 ?
S7 K11 Mo6 37.57(5) 6_576 6_576 ?
S7 K11 Mo7 172.98(11) 6_576 . ?
S7 K11 K15 86.8(3) 6_576 . ?
O2 K11 Mo6 129.3(4) . 6_576 ?
O2 K11 Mo7 76.1(3) . . ?
O2 K11 K15 71.7(4) . . ?
O2 K11 S2 94.5(4) . . ?
O2 K11 S7 98.6(4) . 6_576 ?
O2 K11 O14 63.2(4) . . ?
O2 K11 O19 113.6(5) . . ?
O2 K11 O37 135.9(4) . . ?
O2 K11 O43 155.1(4) . 6_576 ?
O2 K11 O46 64.9(4) . . ?
O10 K11 Mo7 79.5(4) . . ?
O10 K11 S2 90.0(4) . . ?
O10 K11 O14 74.3(4) . . ?
O10 K11 O19 99.9(5) . . ?
O10 K11 O37 141.4(4) . . ?
O10 K11 O46 73.4(4) . . ?
O14 K11 Mo6 74.28(15) . 6_576 ?
O14 K11 Mo7 104.74(18) . . ?
O14 K11 K15 123.1(3) . . ?
O14 K11 S2 141.28(19) . . ?
O14 K11 S7 68.49(17) . 6_576 ?
O14 K11 O43 97.4(2) . 6_576 ?
O19 K11 Mo6 82.2(2) . 6_576 ?
O19 K11 Mo7 113.1(2) . . ?
O19 K11 K15 42.7(3) . . ?
O19 K11 S2 76.7(2) . . ?
O19 K11 S7 73.1(2) . 6_576 ?
O19 K11 O14 140.1(3) . . ?
O19 K11 O37 95.4(3) . . ?
O19 K11 O43 70.4(3) . 6_576 ?
O19 K11 O46 136.5(3) . . ?
O37 K11 Mo6 85.22(13) . 6_576 ?
O37 K11 Mo7 61.87(12) . . ?
O37 K11 K15 122.6(3) . . ?
O37 K11 S2 59.44(13) . . ?
O37 K11 S7 121.97(15) . 6_576 ?
O37 K11 O14 113.8(2) . . ?
O37 K11 O43 64.59(17) . 6_576 ?
O43 K11 Mo6 25.95(11) 6_576 6_576 ?
O43 K11 Mo7 126.45(14) 6_576 . ?
O43 K11 K15 111.7(3) 6_576 . ?
O43 K11 S2 110.10(14) 6_576 . ?
O43 K11 S7 57.91(12) 6_576 6_576 ?
O46 K11 Mo6 134.73(16) . 6_576 ?
O46 K11 Mo7 24.02(11) . . ?
O46 K11 K15 110.1(3) . . ?
O46 K11 S2 60.75(12) . . ?
O46 K11 S7 149.21(16) . 6_576 ?
O46 K11 O14 80.7(2) . . ?
O46 K11 O37 71.15(16) . . ?
O46 K11 O43 130.50(19) . 6_576 ?
Mo4 K12 Mo1 41.3(2) 4_656 4_656 ?
K13 K12 Mo1 130.9(8) . 4_656 ?
K13 K12 Mo4 142.7(9) . 4_656 ?
K14 K12 Mo1 147.1(8) . 4_656 ?
K14 K12 Mo4 125.0(8) . 4_656 ?
K14 K12 K13 79.1(5) . . ?
K14 K12 S3 88.4(7) . 6_576 ?
S3 K12 Mo1 83.8(6) 6_576 4_656 ?
S3 K12 Mo4 121.9(7) 6_576 4_656 ?
S3 K12 K13 82.4(6) 6_576 . ?
S4 K12 Mo1 35.2(2) 4_656 4_656 ?
S4 K12 Mo4 35.7(3) 4_656 4_656 ?
S4 K12 K13 112.2(8) 4_656 . ?
S4 K12 K14 157.5(10) 4_656 . ?
S4 K12 S3 111.8(8) 4_656 6_576 ?
O11 K12 Mo1 22.8(2) 4_656 4_656 ?
O11 K12 Mo4 58.5(4) 4_656 4_656 ?
O11 K12 K13 131.3(9) 4_656 . ?
O11 K12 K14 129.8(10) 4_656 . ?
O11 K12 S3 63.6(6) 4_656 6_576 ?
O11 K12 S4 57.8(4) 4_656 4_656 ?
O11 K12 O13 69.5(5) 4_656 4_656 ?
O13 K12 Mo1 59.2(4) 4_656 4_656 ?
O13 K12 Mo4 23.3(2) 4_656 4_656 ?
O13 K12 K13 151.8(11) 4_656 . ?
O13 K12 K14 101.9(8) 4_656 . ?
O13 K12 S3 125.7(9) 4_656 6_576 ?
O13 K12 S4 58.7(5) 4_656 4_656 ?
O18 K12 Mo1 68.7(6) . 4_656 ?
O18 K12 Mo4 100.3(7) . 4_656 ?
O18 K12 K13 62.8(5) . . ?
O18 K12 K14 134.7(9) . . ?
O18 K12 S3 64.2(7) . 6_576 ?
O18 K12 S4 66.2(6) . 4_656 ?
O18 K12 O11 71.0(7) . 4_656 ?
O18 K12 O13 123.4(9) . 4_656 ?
O18 K12 O23 118.6(11) . 6_575 ?
O23 K12 Mo1 112.1(8) 6_575 4_656 ?
O23 K12 Mo4 73.9(7) 6_575 4_656 ?
O23 K12 K13 85.4(7) 6_575 . ?
O23 K12 K14 79.2(7) 6_575 . ?
O23 K12 S3 164.0(9) 6_575 6_576 ?
O23 K12 S4 82.4(8) 6_575 4_656 ?
O23 K12 O11 132.3(10) 6_575 4_656 ?
O23 K12 O13 67.4(7) 6_575 4_656 ?
O36 K12 Mo1 101.0(8) . 4_656 ?
O36 K12 Mo4 84.4(7) . 4_656 ?
O36 K12 K13 126.2(9) . . ?
O36 K12 K14 47.2(5) . . ?
O36 K12 S3 91.1(10) . 6_576 ?
O36 K12 S4 119.7(9) . 4_656 ?
O36 K12 O11 90.2(9) . 4_656 ?
O36 K12 O13 62.6(7) . 4_656 ?
O36 K12 O18 153.6(14) . . ?
O36 K12 O23 87.8(10) . 6_575 ?
O40 K12 Mo1 143.3(12) . 4_656 ?
O40 K12 Mo4 169.5(11) . 4_656 ?
O40 K12 K13 45.8(5) . . ?
O40 K12 K14 45.0(6) . . ?
O40 K12 S3 59.8(7) . 6_576 ?
O40 K12 S4 154.8(12) . 4_656 ?
O40 K12 O11 123.1(13) . 4_656 ?
O40 K12 O13 146.3(12) . 4_656 ?
O40 K12 O18 89.7(9) . . ?
O40 K12 O23 104.2(10) . 6_575 ?
O40 K12 O36 85.1(10) . . ?
K12 K13 K14 49.5(4) . . ?
K13 K13 K12 111.7(6) 2_656 . ?
K13 K13 K14 93.55(17) 2_656 . ?
K13 K13 P8 66.9(2) 2_656 1_565 ?
K13 K13 P8 59.93(19) 2_656 2_666 ?
P8 K13 K12 177.8(5) 1_565 . ?
P8 K13 K12 99.4(5) 2_666 . ?
P8 K13 K14 131.7(2) 1_565 . ?
P8 K13 K14 130.6(2) 2_666 . ?
P8 K13 P8 78.52(15) 1_565 2_666 ?
O21 K13 K12 69.4(6) . . ?
O21 K13 K13 174.9(4) . 2_656 ?
O21 K13 K14 83.5(4) . . ?
O21 K13 P8 112.1(4) . 1_565 ?
O21 K13 P8 125.1(4) . 2_666 ?
O21 K13 O26 107.9(4) . 2_666 ?
O21 K13 O39 64.7(3) . 5_676 ?
O21 K13 O48 103.7(4) . 1_565 ?
O26 K13 K12 103.9(5) 2_666 . ?
O26 K13 K13 76.8(2) 2_666 2_656 ?
O26 K13 K14 146.4(3) 2_666 . ?
O26 K13 P8 74.3(2) 2_666 1_565 ?
O26 K13 P8 19.98(13) 2_666 2_666 ?
O26 K13 O39 172.5(4) 2_666 5_676 ?
O26 K13 O48 98.7(3) 2_666 1_565 ?
O39 K13 K12 75.4(5) 5_676 . ?
O39 K13 K13 110.5(3) 5_676 2_656 ?
O39 K13 K14 37.47(17) 5_676 . ?
O39 K13 P8 106.6(2) 5_676 1_565 ?
O39 K13 P8 167.0(3) 5_676 2_666 ?
O40 K13 K12 39.9(6) . . ?
O40 K13 K13 80.2(4) . 2_656 ?
O40 K13 K14 26.2(3) . . ?
O40 K13 P8 104.5(3) . 2_666 ?
O40 K13 P8 140.1(5) . 1_565 ?
O40 K13 O21 98.6(5) . . ?
O40 K13 O26 120.5(4) . 2_666 ?
O40 K13 O39 63.7(3) . 5_676 ?
O40 K13 O48 125.5(5) . 1_565 ?
O48 K13 K12 157.4(5) 1_565 . ?
O48 K13 K13 73.3(3) 1_565 2_656 ?
O48 K13 K14 109.3(3) 1_565 . ?
O48 K13 P8 24.48(13) 1_565 1_565 ?
O48 K13 P8 101.9(2) 1_565 2_666 ?
O48 K13 O39 82.2(2) 1_565 5_676 ?
Mo8 K14 K5 68.20(13) 5_676 2_656 ?
Mo8 K14 K10 144.0(2) 5_676 . ?
Mo8 K14 K13 87.62(15) 5_676 . ?
K5 K14 K10 90.07(15) 2_656 . ?
K5 K14 K13 145.2(2) 2_656 . ?
K10 K14 K13 122.4(2) . . ?
K12 K14 Mo8 137.2(5) . 5_676 ?
K12 K14 K5 138.7(5) . 2_656 ?
K12 K14 K10 77.8(5) . . ?
K12 K14 K13 51.3(4) . . ?
K12 K14 K14 106.0(6) . 2_656 ?
K14 K14 Mo8 79.0(2) 2_656 5_676 ?
K14 K14 K5 111.61(18) 2_656 2_656 ?
K14 K14 K10 83.3(2) 2_656 . ?
K14 K14 K13 86.43(16) 2_656 . ?
O5 K14 Mo8 96.1(5) . 5_676 ?
O5 K14 K5 44.1(5) . 2_656 ?
O5 K14 K10 86.0(4) . . ?
O5 K14 K12 95.3(7) . . ?
O5 K14 K13 119.6(5) . . ?
O5 K14 K14 153.5(5) . 2_656 ?
O5 K14 O39 91.3(5) . 5_676 ?
O9 K14 Mo8 97.5(4) . 5_676 ?
O9 K14 K5 50.7(3) . 2_656 ?
O9 K14 K10 48.0(3) . . ?
O9 K14 K12 125.3(6) . . ?
O9 K14 K13 162.7(4) . . ?
O9 K14 K14 78.4(4) . 2_656 ?
O9 K14 O5 76.5(5) . . ?
O9 K14 O39 152.2(4) . 5_676 ?
O36 K14 Mo8 169.6(5) . 5_676 ?
O36 K14 K5 104.2(4) . 2_656 ?
O36 K14 K10 39.1(3) . . ?
O36 K14 K12 44.7(5) . . ?
O36 K14 K13 95.9(4) . . ?
O36 K14 K14 110.9(5) . 2_656 ?
O36 K14 O5 73.6(6) . . ?
O36 K14 O9 82.0(5) . . ?
O36 K14 O39 118.8(5) . 5_676 ?
O36 K14 O49 164.8(5) . 5_676 ?
O39 K14 Mo8 58.57(16) 5_676 5_676 ?
O39 K14 K5 103.5(3) 5_676 2_656 ?
O39 K14 K10 157.4(3) 5_676 . ?
O39 K14 K12 80.1(5) 5_676 . ?
O39 K14 K13 41.70(18) 5_676 . ?
O39 K14 K14 107.5(2) 5_676 2_656 ?
O40 K14 Mo8 107.2(3) . 5_676 ?
O40 K14 K5 172.6(4) . 2_656 ?
O40 K14 K10 96.7(3) . . ?
O40 K14 K12 41.2(6) . . ?
O40 K14 K13 27.4(3) . . ?
O40 K14 K14 72.3(4) . 2_656 ?
O40 K14 O5 133.2(7) . . ?
O40 K14 O9 136.6(5) . . ?
O40 K14 O36 79.6(5) . . ?
O40 K14 O39 69.1(3) . 5_676 ?
O40 K14 O49 109.2(4) . 5_676 ?
O49 K14 Mo8 20.08(14) 5_676 5_676 ?
O49 K14 K5 68.7(2) 5_676 2_656 ?
O49 K14 K10 125.9(3) 5_676 . ?
O49 K14 K12 148.1(5) 5_676 . ?
O49 K14 K13 97.1(2) 5_676 . ?
O49 K14 K14 62.2(2) 5_676 2_656 ?
O49 K14 O5 106.3(5) 5_676 . ?
O49 K14 O9 83.2(4) 5_676 . ?
O49 K14 O39 76.3(2) 5_676 5_676 ?
K2 K15 K15 138.0(6) 6_576 7_667 ?
K11 K15 K2 86.0(4) . 6_576 ?
K11 K15 K15 82.8(4) . 7_667 ?
S2 K15 K2 95.2(3) 7_667 6_576 ?
S2 K15 K11 123.8(4) 7_667 . ?
S2 K15 K15 59.7(3) 7_667 7_667 ?
O6 K15 K2 140.7(5) 6_566 6_576 ?
O6 K15 K11 96.5(4) 6_566 . ?
O6 K15 K15 80.9(5) 6_566 7_667 ?
O6 K15 S2 114.8(5) 6_566 7_667 ?
O19 K15 K2 89.1(5) . 6_576 ?
O19 K15 K11 50.0(4) . . ?
O19 K15 K15 53.4(4) . 7_667 ?
O19 K15 S2 73.8(4) . 7_667 ?
O19 K15 O6 122.2(6) . 6_566 ?
O19 K15 O23 148.5(8) . . ?
O19 K15 O41 126.8(6) . 7_667 ?
O23 K15 K2 75.8(5) . 6_576 ?
O23 K15 K11 100.6(5) . . ?
O23 K15 K15 146.1(8) . 7_667 ?
O23 K15 S2 134.2(6) . 7_667 ?
O23 K15 O6 65.2(5) . 6_566 ?
O23 K15 O41 80.4(5) . 7_667 ?
O41 K15 K2 86.2(3) 7_667 6_576 ?
O41 K15 K11 171.6(6) 7_667 . ?
O41 K15 K15 101.1(6) 7_667 7_667 ?
O41 K15 S2 54.0(2) 7_667 7_667 ?
O41 K15 O6 91.5(5) 7_667 6_566 ?
Mo5 K16 K7 56.54(6) 7_666 6_575 ?
S1 K16 Mo5 36.48(4) 7_666 7_666 ?
S1 K16 K7 89.46(8) 7_666 6_575 ?
S1 K16 S8 70.25(6) 7_666 . ?
S8 K16 Mo5 106.30(7) . 7_666 ?
S8 K16 K7 141.76(11) . 6_575 ?
O6 K16 Mo5 92.0(2) . 7_666 ?
O6 K16 K7 60.6(2) . 6_575 ?
O6 K16 S1 125.0(2) . 7_666 ?
O6 K16 S8 156.9(2) . . ?
O6 K16 O7 67.8(3) . . ?
O6 K16 O16 136.0(2) . . ?
O6 K16 O35 67.7(2) . 7_666 ?
O7 K16 Mo5 96.33(16) . 7_666 ?
O7 K16 K7 118.5(2) . 6_575 ?
O7 K16 S1 94.40(19) . 7_666 ?
O7 K16 S8 95.7(2) . . ?
O16 K16 Mo5 75.52(11) . 7_666 ?
O16 K16 K7 77.90(13) . 6_575 ?
O16 K16 S1 64.27(12) . 7_666 ?
O16 K16 S8 64.21(11) . . ?
O16 K16 O7 154.1(2) . . ?
O24 K16 Mo5 93.37(17) . 7_666 ?
O24 K16 K7 41.32(17) . 6_575 ?
O24 K16 S1 115.99(17) . 7_666 ?
O24 K16 S8 119.55(17) . . ?
O24 K16 O6 72.0(2) . . ?
O24 K16 O7 138.9(3) . . ?
O24 K16 O16 66.88(18) . . ?
O24 K16 O28 107.3(3) . . ?
O24 K16 O35 83.7(2) . 7_666 ?
O28 K16 Mo5 156.6(2) . 7_666 ?
O28 K16 K7 136.9(2) . 6_575 ?
O28 K16 S1 133.0(2) . 7_666 ?
O28 K16 S8 73.26(19) . . ?
O28 K16 O6 84.3(3) . . ?
O28 K16 O7 60.8(2) . . ?
O28 K16 O16 122.3(2) . . ?
O28 K16 O35 145.4(2) . 7_666 ?
O35 K16 Mo5 24.48(11) 7_666 7_666 ?
O35 K16 K7 42.41(13) 7_666 6_575 ?
O35 K16 S1 60.18(12) 7_666 7_666 ?
O35 K16 S8 130.43(14) 7_666 . ?
O35 K16 O7 89.0(2) 7_666 . ?
O35 K16 O16 92.26(17) 7_666 . ?
Mo5 S1 K16 83.62(7) . 7_666 ?
Mo6 S1 Mo5 75.26(7) . . ?
Mo6 S1 K16 103.15(9) . 7_666 ?
Mo2 S2 K3 93.5(4) . 7_667 ?
Mo2 S2 K11 84.10(8) . . ?
Mo2 S2 K15 98.4(3) . 7_667 ?
Mo7 S2 Mo2 75.70(6) . . ?
Mo7 S2 K3 151.4(4) . 7_667 ?
Mo7 S2 K11 82.45(8) . . ?
Mo7 S2 K15 172.9(2) . 7_667 ?
K11 S2 K3 123.4(5) . 7_667 ?
K11 S2 K15 101.1(3) . 7_667 ?
Mo3 S3 K12 149.7(4) . 6_575 ?
Mo8 S3 Mo3 74.26(7) . . ?
Mo8 S3 K12 102.7(4) . 6_575 ?
Mo1 S4 Mo4 74.92(6) . . ?
Mo1 S4 K12 89.7(6) . 4_646 ?
Mo4 S4 K12 88.3(5) . 4_646 ?
Mo2 S5 Mo7 74.89(6) . . ?
Mo8 S6 Mo3 74.72(7) . . ?
Mo5 S7 Mo6 74.30(6) . . ?
Mo5 S7 K2 96.72(14) . . ?
Mo5 S7 K11 121.96(9) . 6_575 ?
Mo6 S7 K2 169.62(13) . . ?
Mo6 S7 K11 79.87(8) . 6_575 ?
K11 S7 K2 101.19(12) 6_575 . ?
Mo1 S8 Mo4 74.33(6) . . ?
Mo1 S8 K16 123.45(8) . . ?
Mo4 S8 K16 153.32(9) . . ?
O8 P1 K2 60.1(2) . . ?
O8 P1 O22 108.9(3) . . ?
O8 P1 C5 106.6(3) . . ?
O22 P1 K2 125.3(2) . . ?
O22 P1 C5 106.0(3) . . ?
O33 P1 K2 57.3(3) . . ?
O33 P1 O8 116.8(3) . . ?
O33 P1 O22 112.5(3) . . ?
O33 P1 C5 105.2(4) . . ?
C5 P1 K2 128.7(3) . . ?
O27 P4 O42 111.3(3) . . ?
O27 P4 C4 108.6(3) . . ?
O34 P4 O27 112.5(3) . . ?
O34 P4 O42 111.8(3) . . ?
O34 P4 C4 108.4(3) . . ?
O42 P4 C4 103.7(3) . . ?
O16 P6 O31 112.1(3) . . ?
O16 P6 O38 112.9(3) . . ?
O16 P6 C1 107.2(3) . . ?
O31 P6 C1 104.1(3) . . ?
O38 P6 O31 111.4(3) . . ?
O38 P6 C1 108.6(3) . . ?
K7 P8 K13 117.08(16) 2_646 1_545 ?
K7 P8 K13 107.77(16) 2_646 2_646 ?
K13 P8 K13 53.2(3) 1_545 2_646 ?
O20 P8 K7 46.7(2) . 2_646 ?
O20 P8 K13 156.9(2) . 1_545 ?
O20 P8 K13 139.8(2) . 2_646 ?
O20 P8 C6 101.7(3) . . ?
O26 P8 K7 112.3(2) . 2_646 ?
O26 P8 K13 38.5(3) . 2_646 ?
O26 P8 K13 86.6(3) . 1_545 ?
O26 P8 O20 113.8(3) . . ?
O26 P8 O48 111.1(3) . . ?
O26 P8 C6 109.6(3) . . ?
O48 P8 K7 67.7(2) . 2_646 ?
O48 P8 K13 49.8(3) . 1_545 ?
O48 P8 K13 74.1(3) . 2_646 ?
O48 P8 O20 109.9(3) . . ?
O48 P8 C6 110.3(3) . . ?
C6 P8 K7 135.3(3) . 2_646 ?
C6 P8 K13 79.8(3) . 1_545 ?
C6 P8 K13 114.5(3) . 2_646 ?
K3 O3 K2 75.6(15) 6_575 . ?
Mo1 O4 Mo5 111.2(2) . . ?
Mo1 O4 H4 123.0 . . ?
Mo5 O4 H4 125.8 . . ?
K5 O5 K2 120.3(6) 2_656 . ?
K14 O5 K2 109.2(6) . . ?
K14 O5 K5 94.1(6) . 2_656 ?
K16 O6 K15 136.3(4) . 6_565 ?
Mo1 O8 K2 110.7(2) . . ?
P1 O8 Mo1 133.1(3) . . ?
P1 O8 K2 93.7(3) . . ?
K10 O9 K5 137.6(5) . 2_656 ?
K14 O9 K5 88.8(5) . 2_656 ?
K14 O9 K10 92.1(4) . . ?
Mo1 O11 K12 112.5(6) . 4_646 ?
Mo1 O12 Mo5 109.1(2) . . ?
Mo1 O12 K2 106.2(2) . . ?
Mo1 O12 K7 126.6(3) . 4_646 ?
Mo5 O12 K2 111.8(2) . . ?
Mo5 O12 K7 84.25(17) . 4_646 ?
K2 O12 K7 116.34(19) . 4_646 ?
Mo4 O13 K2 141.4(3) . 4_646 ?
Mo4 O13 K3 103.8(6) . 7_667 ?
Mo4 O13 K12 110.4(6) . 4_646 ?
K12 O13 K2 108.0(5) 4_646 4_646 ?
K5 O14 K5 105.8(2) . 5_677 ?
K11 O14 K5 116.3(3) . . ?
K11 O14 K5 136.6(3) . 5_677 ?
K10 O15 K5 127.0(4) . . ?
P6 O16 K16 141.0(3) . . ?
K2 O17 K3 55.7(6) 4_656 7_677 ?
K7 O17 K2 137.5(5) . 4_656 ?
K7 O17 K3 114.1(8) . 7_677 ?
K12 O18 K7 137.4(8) . . ?
K3 O19 K11 95.1(6) . . ?
K15 O19 K11 87.3(5) . . ?
Mo7 O20 K7 121.2(3) 2_656 2_646 ?
P8 O20 Mo7 126.8(3) . 2_656 ?
P8 O20 K7 108.6(3) . 2_646 ?
K13 O21 H21A 110.5 . . ?
K13 O21 H21B 108.9 . . ?
H21A O21 H21B 102.6 . . ?
Mo2 O22 Mo4 90.63(18) . . ?
P1 O22 Mo2 142.7(3) . . ?
P1 O22 Mo4 126.4(3) . . ?
K12 O23 K3 112.4(8) 6_576 . ?
K15 O23 K12 137.4(7) . 6_576 ?
K7 O24 H24A 113.4 6_575 . ?
K7 O24 H24B 113.4 6_575 . ?
K16 O24 K7 99.3(2) . 6_575 ?
K16 O24 H24A 113.4 . . ?
K16 O24 H24B 113.3 . . ?
H24A O24 H24B 104.5 . . ?
Mo3 O25 H25A 109.3 . . ?
Mo3 O25 H25B 109.4 . . ?
H25A O25 H25B 104.5 . . ?
P8 O26 K13 121.5(3) . 2_646 ?
P4 O27 Mo3 134.7(3) . . ?
Mo6 O29 K10 95.9(2) . 6_575 ?
Mo6 O29 H29 85(10) . . ?
Mo8 O29 Mo6 99.2(2) . . ?
Mo8 O29 K10 95.2(2) . 6_575 ?
Mo8 O29 H29 123(10) . . ?
K10 O29 H29 141(10) 6_575 . ?
Mo5 O30 K7 93.3(2) . 4_646 ?
Mo5 O30 H30A 112.3 . . ?
Mo5 O30 H30B 113.3 . . ?
K7 O30 H30A 107.4 4_646 . ?
K7 O30 H30B 118.9 4_646 . ?
H30A O30 H30B 110.5 . . ?
Mo8 O31 Mo6 86.14(17) . . ?
P6 O31 Mo6 148.3(3) . . ?
P6 O31 Mo8 125.4(3) . . ?
K2 O32 K10 94.6(3) . . ?
K10 O33 K2 100.1(2) . . ?
P1 O33 K2 97.3(3) . . ?
P1 O33 K10 139.1(3) . . ?
Mo5 O35 K7 112.8(3) . 4_646 ?
Mo5 O35 K16 110.3(3) . 7_666 ?
K7 O35 K16 92.85(19) 4_646 7_666 ?
K10 O36 K2 90.7(4) . . ?
K12 O36 K2 121.8(9) . . ?
K12 O36 K10 138.8(10) . . ?
K12 O36 K14 88.1(7) . . ?
K14 O36 K2 111.5(6) . . ?
K14 O36 K10 103.8(5) . . ?
Mo2 O37 K10 142.6(3) . . ?
Mo2 O37 K11 113.5(3) . . ?
K10 O37 K11 102.32(19) . . ?
P6 O38 Mo3 129.8(3) . . ?
Mo3 O39 K13 122.8(3) . 5_676 ?
Mo3 O39 K14 125.4(3) . 5_676 ?
K14 O39 K13 100.8(3) 5_676 5_676 ?
K12 O40 K13 94.3(9) . . ?
K12 O40 K14 93.8(8) . . ?
K14 O40 K13 126.3(5) . . ?
Mo2 O41 K3 113.6(5) . 7_667 ?
Mo2 O41 K15 119.7(3) . 7_667 ?
Mo4 O41 Mo2 98.6(2) . . ?
Mo4 O41 K3 93.0(5) . 7_667 ?
Mo4 O41 K15 116.2(4) . 7_667 ?
P4 O42 Mo7 118.7(3) . 2_656 ?
Mo6 O43 K10 98.7(3) . 6_575 ?
Mo6 O43 K11 102.5(3) . 6_575 ?
K11 O43 K10 94.3(2) 6_575 6_575 ?
Mo6 O44 Mo8 101.1(3) . . ?
Mo6 O44 K10 88.5(2) . 6_575 ?
Mo6 O44 H44 118(10) . . ?
Mo8 O44 K10 87.6(2) . 6_575 ?
Mo8 O44 H44 117(10) . . ?
K10 O44 H44 136(10) 6_575 . ?
Mo2 O45 H45 105.0 . . ?
Mo4 O45 Mo2 98.7(2) . . ?
Mo4 O45 H45 119.7 . . ?
Mo7 O46 K11 112.8(3) . . ?
K13 O48 K7 165.5(3) 1_545 2_646 ?
P8 O48 K7 86.6(3) . 2_646 ?
P8 O48 K13 105.8(3) . 1_545 ?
Mo8 O49 K10 95.9(3) . 6_575 ?
Mo8 O49 K14 125.1(4) . 5_676 ?
K14 O49 K10 136.5(3) 5_676 6_575 ?
C1 N1 C3 114.5(6) . . ?
C1 N1 C5 110.4(6) . . ?
C3 N1 C5 110.9(5) . . ?
C2 N2 Mo7 109.1(4) . 2_656 ?
C2 N2 C4 110.7(5) . . ?
C2 N2 C6 111.5(6) . . ?
C4 N2 Mo7 109.0(4) . 2_656 ?
C4 N2 C6 108.4(6) . . ?
C6 N2 Mo7 108.0(4) . 2_656 ?
K5 C1 H1B 80.9 2_656 . ?
K5 C1 H1A 31.0 2_656 . ?
P6 C1 K5 133.5(3) . 2_656 ?
P6 C1 H1B 108.2 . . ?
P6 C1 H1A 108.2 . . ?
N1 C1 K5 102.5(4) . 2_656 ?
N1 C1 P6 116.3(5) . . ?
N1 C1 H1B 108.2 . . ?
N1 C1 H1A 108.2 . . ?
H1B C1 H1A 107.4 . . ?
N2 C2 H2A 108.8 . . ?
N2 C2 H2B 108.8 . . ?
N2 C2 C3 113.6(6) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
N1 C3 C2 112.0(6) . . ?
N1 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
P4 C4 H4A 109.2 . . ?
P4 C4 H4B 109.2 . . ?
N2 C4 P4 111.8(5) . . ?
N2 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
P1 C5 H5B 108.7 . . ?
P1 C5 H5A 108.7 . . ?
N1 C5 P1 114.2(5) . . ?
N1 C5 H5B 108.7 . . ?
N1 C5 H5A 108.7 . . ?
H5B C5 H5A 107.6 . . ?
P8 C6 H6B 109.8 . . ?
P8 C6 H6A 109.8 . . ?
N2 C6 P8 109.2(5) . . ?
N2 C6 H6B 109.8 . . ?
N2 C6 H6A 109.8 . . ?
H6B C6 H6A 108.3 . . ?
H1C O1 H1D 109.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 Mo4 O13 K2 -140.8(5) . . . 4_646 ?
Mo1 Mo4 O13 K3 164.1(5) . . . 7_667 ?
Mo1 Mo4 O13 K12 45.1(7) . . . 4_646 ?
Mo2 Mo4 O13 K2 41.8(6) . . . 4_646 ?
Mo2 Mo4 O13 K3 -13.3(6) . . . 7_667 ?
Mo2 Mo4 O13 K12 -132.3(7) . . . 4_646 ?
Mo2 Mo7 O46 K11 -50.0(2) . . . . ?
Mo3 Mo8 O49 K10 -173.94(11) . . . 6_575 ?
Mo3 Mo8 O49 K14 21.4(5) . . . 5_676 ?
Mo4 Mo1 O11 K12 -45.1(6) . . . 4_646 ?
Mo4 Mo2 O37 K10 65.2(5) . . . . ?
Mo4 Mo2 O37 K11 -132.58(17) . . . . ?
Mo5 Mo6 O43 K10 168.99(14) . . . 6_575 ?
Mo5 Mo6 O43 K11 -94.56(19) . . . 6_575 ?
Mo6 Mo5 O35 K7 -171.32(19) . . . 4_646 ?
Mo6 Mo5 O35 K16 -69.0(2) . . . 7_666 ?
Mo6 Mo8 O49 K10 6.0(3) . . . 6_575 ?
Mo6 Mo8 O49 K14 -158.7(3) . . . 5_676 ?
Mo7 Mo2 O37 K10 -121.8(4) . . . . ?
Mo7 Mo2 O37 K11 40.5(2) . . . . ?
Mo7 N2 C2 C3 173.2(5) 2_656 . . . ?
Mo7 N2 C4 P4 29.7(6) 2_656 . . . ?
Mo7 N2 C6 P8 44.2(5) 2_656 . . . ?
Mo8 Mo3 O39 K13 116.5(3) . . . 5_676 ?
Mo8 Mo3 O39 K14 -20.7(4) . . . 5_676 ?
Mo8 Mo6 O43 K10 -10.3(3) . . . 6_575 ?
Mo8 Mo6 O43 K11 86.2(2) . . . 6_575 ?
K2 P1 O8 Mo1 123.1(5) . . . . ?
K2 P1 O22 Mo2 105.1(5) . . . . ?
K2 P1 O22 Mo4 -67.2(4) . . . . ?
K2 P1 O33 K10 -114.7(6) . . . . ?
K2 P1 C5 N1 91.2(6) . . . . ?
K3 Mo4 O13 K2 55.1(7) 7_667 . . 4_646 ?
K3 Mo4 O13 K12 -118.9(9) 7_667 . . 4_646 ?
K7 Mo5 O35 K16 102.3(3) 4_646 . . 7_666 ?
K7 P8 O20 Mo7 -159.4(5) 2_646 . . 2_656 ?
K7 P8 O26 K13 90.8(4) 2_646 . . 2_646 ?
K7 P8 O48 K13 -172.3(3) 2_646 . . 1_545 ?
K7 P8 C6 N2 15.8(7) 2_646 . . . ?
K10 Mo6 O43 K11 96.5(3) 6_575 . . 6_575 ?
K10 Mo8 O49 K14 -164.7(6) 6_575 . . 5_676 ?
K11 Mo2 O37 K10 -162.2(6) . . . . ?
K11 Mo6 O43 K10 -96.5(3) 6_575 . . 6_575 ?
K12 Mo4 O13 K2 174.1(9) 4_646 . . 4_646 ?
K12 Mo4 O13 K3 118.9(9) 4_646 . . 7_667 ?
K13 P8 O20 Mo7 -107.5(6) 1_545 . . 2_656 ?
K13 P8 O20 Mo7 138.3(3) 2_646 . . 2_656 ?
K13 P8 O20 K7 51.9(7) 1_545 . . 2_646 ?
K13 P8 O20 K7 -62.3(4) 2_646 . . 2_646 ?
K13 P8 O26 K13 -27.2(4) 1_545 . . 2_646 ?
K13 P8 O48 K7 172.3(3) 1_545 . . 2_646 ?
K13 P8 O48 K7 117.4(2) 2_646 . . 2_646 ?
K13 P8 O48 K13 -54.9(3) 2_646 . . 1_545 ?
K13 P8 C6 N2 175.4(4) 2_646 . . . ?
K13 P8 C6 N2 134.1(5) 1_545 . . . ?
K14 Mo8 O49 K10 164.7(6) 5_676 . . 6_575 ?
K16 Mo5 O35 K7 -102.3(3) 7_666 . . 4_646 ?
S1 Mo5 O35 K7 -118.1(2) . . . 4_646 ?
S1 Mo5 O35 K16 -15.8(3) . . . 7_666 ?
S1 Mo6 O43 K10 115.66(17) . . . 6_575 ?
S1 Mo6 O43 K11 -147.89(16) . . . 6_575 ?
S2 Mo2 O37 K10 -174.7(4) . . . . ?
S2 Mo2 O37 K11 -12.5(3) . . . . ?
S2 Mo7 O46 K11 2.8(3) . . . . ?
S3 Mo3 O39 K13 63.3(3) . . . 5_676 ?
S3 Mo3 O39 K14 -73.8(4) . . . 5_676 ?
S3 Mo8 O49 K10 -119.05(16) . . . 6_575 ?
S3 Mo8 O49 K14 76.3(4) . . . 5_676 ?
S4 Mo1 O11 K12 8.2(6) . . . 4_646 ?
S4 Mo4 O13 K2 165.3(5) . . . 4_646 ?
S4 Mo4 O13 K3 110.2(5) . . . 7_667 ?
S4 Mo4 O13 K12 -8.8(7) . . . 4_646 ?
S5 Mo2 O37 K10 -67.4(5) . . . . ?
S5 Mo2 O37 K11 94.9(2) . . . . ?
S5 Mo7 O46 K11 -102.3(2) . . . . ?
S6 Mo3 O39 K13 169.8(3) . . . 5_676 ?
S6 Mo3 O39 K14 32.7(4) . . . 5_676 ?
S6 Mo8 O49 K10 131.53(15) . . . 6_575 ?
S6 Mo8 O49 K14 -33.2(5) . . . 5_676 ?
S7 Mo5 O35 K7 134.4(2) . . . 4_646 ?
S7 Mo5 O35 K16 -123.4(2) . . . 7_666 ?
S7 Mo6 O43 K10 -137.88(15) . . . 6_575 ?
S7 Mo6 O43 K11 -41.4(2) . . . 6_575 ?
S8 Mo1 O11 K12 -98.8(6) . . . 4_646 ?
S8 Mo4 O13 K2 -86.9(5) . . . 4_646 ?
S8 Mo4 O13 K3 -142.0(5) . . . 7_667 ?
S8 Mo4 O13 K12 99.1(7) . . . 4_646 ?
O4 Mo1 O11 K12 171.1(6) . . . 4_646 ?
O4 Mo5 O35 K7 4.4(8) . . . 4_646 ?
O4 Mo5 O35 K16 106.6(6) . . . 7_666 ?
O8 P1 O22 Mo2 171.4(5) . . . . ?
O8 P1 O22 Mo4 -0.9(4) . . . . ?
O8 P1 O33 K2 -8.5(4) . . . . ?
O8 P1 O33 K10 -123.3(5) . . . . ?
O8 P1 C5 N1 26.5(6) . . . . ?
O12 Mo1 O11 K12 100.4(6) . . . 4_646 ?
O12 Mo5 O35 K7 40.1(3) . . . 4_646 ?
O12 Mo5 O35 K16 142.4(3) . . . 7_666 ?
O16 P6 O31 Mo6 -51.9(7) . . . . ?
O16 P6 O31 Mo8 135.4(3) . . . . ?
O16 P6 O38 Mo3 -137.6(3) . . . . ?
O16 P6 C1 K5 169.9(4) . . . 2_656 ?
O16 P6 C1 N1 -46.8(6) . . . . ?
O20 Mo7 O46 K11 156.9(5) 2_656 . . . ?
O20 P8 O26 K13 141.8(4) . . . 2_646 ?
O20 P8 O48 K7 -20.5(3) . . . 2_646 ?
O20 P8 O48 K13 167.2(3) . . . 1_545 ?
O20 P8 C6 N2 -22.4(5) . . . . ?
O22 Mo2 O37 K10 23.4(5) . . . . ?
O22 Mo2 O37 K11 -174.4(2) . . . . ?
O22 Mo4 O13 K2 33.8(17) . . . 4_646 ?
O22 Mo4 O13 K3 -21.3(16) . . . 7_667 ?
O22 Mo4 O13 K12 -140.3(14) . . . 4_646 ?
O22 P1 O8 Mo1 2.6(5) . . . . ?
O22 P1 O8 K2 -120.5(3) . . . . ?
O22 P1 O33 K2 118.5(3) . . . . ?
O22 P1 O33 K10 3.8(6) . . . . ?
O22 P1 C5 N1 -89.5(5) . . . . ?
O25 Mo3 O39 K13 -22.0(4) . . . 5_676 ?
O25 Mo3 O39 K14 -159.1(4) . . . 5_676 ?
O26 P8 O20 Mo7 101.7(4) . . . 2_656 ?
O26 P8 O20 K7 -98.9(3) . . . 2_646 ?
O26 P8 O48 K7 106.4(3) . . . 2_646 ?
O26 P8 O48 K13 -65.9(4) . . . 1_545 ?
O26 P8 C6 N2 -143.2(5) . . . . ?
O27 Mo3 O39 K13 -104.0(3) . . . 5_676 ?
O27 Mo3 O39 K14 118.9(4) . . . 5_676 ?
O27 P4 O42 Mo7 -77.4(4) . . . 2_656 ?
O27 P4 C4 N2 74.2(5) . . . . ?
O29 Mo6 O43 K10 26.5(3) . . . 6_575 ?
O29 Mo6 O43 K11 122.9(2) . . . 6_575 ?
O29 Mo8 O49 K10 -29.6(3) . . . 6_575 ?
O29 Mo8 O49 K14 165.7(4) . . . 5_676 ?
O30 Mo5 O35 K7 -36.8(2) . . . 4_646 ?
O30 Mo5 O35 K16 65.4(3) . . . 7_666 ?
O31 Mo6 O43 K10 -16.9(10) . . . 6_575 ?
O31 Mo6 O43 K11 79.5(9) . . . 6_575 ?
O31 Mo8 O49 K10 1.7(15) . . . 6_575 ?
O31 Mo8 O49 K14 -163.0(11) . . . 5_676 ?
O31 P6 O16 K16 -148.6(4) . . . . ?
O31 P6 O38 Mo3 -10.4(5) . . . . ?
O31 P6 C1 K5 51.0(5) . . . 2_656 ?
O31 P6 C1 N1 -165.8(5) . . . . ?
O33 P1 O8 Mo1 131.4(4) . . . . ?
O33 P1 O8 K2 8.3(4) . . . . ?
O33 P1 O22 Mo2 40.2(6) . . . . ?
O33 P1 O22 Mo4 -132.1(4) . . . . ?
O33 P1 C5 N1 151.2(5) . . . . ?
O34 P4 O27 Mo3 -29.9(6) . . . . ?
O34 P4 O42 Mo7 155.8(3) . . . 2_656 ?
O34 P4 C4 N2 -163.3(5) . . . . ?
O38 P6 O16 K16 -21.8(5) . . . . ?
O38 P6 O31 Mo6 -179.6(5) . . . . ?
O38 P6 O31 Mo8 7.8(4) . . . . ?
O38 P6 C1 K5 -67.8(5) . . . 2_656 ?
O38 P6 C1 N1 75.5(6) . . . . ?
O41 Mo2 O37 K10 97.5(5) . . . . ?
O41 Mo2 O37 K11 -100.3(3) . . . . ?
O41 Mo4 O13 K2 77.2(5) . . . 4_646 ?
O41 Mo4 O13 K3 22.1(6) . . . 7_667 ?
O41 Mo4 O13 K12 -96.8(7) . . . 4_646 ?
O42 Mo7 O46 K11 87.6(2) 2_656 . . . ?
O42 P4 O27 Mo3 -156.3(4) . . . . ?
O42 P4 C4 N2 -44.3(6) . . . . ?
O44 Mo6 O43 K10 -44.0(3) . . . 6_575 ?
O44 Mo6 O43 K11 52.5(3) . . . 6_575 ?
O44 Mo8 O49 K10 41.3(3) . . . 6_575 ?
O44 Mo8 O49 K14 -123.4(4) . . . 5_676 ?
O45 Mo2 O37 K10 68.7(8) . . . . ?
O45 Mo2 O37 K11 -129.1(5) . . . . ?
O45 Mo4 O13 K2 5.1(6) . . . 4_646 ?
O45 Mo4 O13 K3 -50.1(6) . . . 7_667 ?
O45 Mo4 O13 K12 -169.0(7) . . . 4_646 ?
O48 P8 O20 Mo7 -133.0(4) . . . 2_656 ?
O48 P8 O20 K7 26.4(4) . . . 2_646 ?
O48 P8 O26 K13 17.1(5) . . . 2_646 ?
O48 P8 C6 N2 94.2(5) . . . . ?
N2 Mo7 O46 K11 167.3(3) 2_656 . . . ?
N2 C2 C3 N1 -177.1(6) . . . . ?
C1 P6 O16 K16 97.8(5) . . . . ?
C1 P6 O31 Mo6 63.6(6) . . . . ?
C1 P6 O31 Mo8 -109.1(4) . . . . ?
C1 P6 O38 Mo3 103.7(4) . . . . ?
C1 N1 C3 C2 -64.3(8) . . . . ?
C1 N1 C5 P1 -86.6(7) . . . . ?
C2 N2 C4 P4 -90.3(6) . . . . ?
C2 N2 C6 P8 164.1(5) . . . . ?
C3 N1 C1 K5 96.8(5) . . . 2_656 ?
C3 N1 C1 P6 -56.8(7) . . . . ?
C3 N1 C5 P1 145.4(5) . . . . ?
C4 P4 O27 Mo3 90.1(5) . . . . ?
C4 P4 O42 Mo7 39.2(4) . . . 2_656 ?
C4 N2 C2 C3 -66.8(8) . . . . ?
C4 N2 C6 P8 -73.8(6) . . . . ?
C5 P1 O8 Mo1 -111.4(4) . . . . ?
C5 P1 O8 K2 125.6(3) . . . . ?
C5 P1 O22 Mo2 -74.2(6) . . . . ?
C5 P1 O22 Mo4 113.5(4) . . . . ?
C5 P1 O33 K2 -126.6(3) . . . . ?
C5 P1 O33 K10 118.7(5) . . . . ?
C5 N1 C1 K5 -29.2(6) . . . 2_656 ?
C5 N1 C1 P6 177.2(5) . . . . ?
C5 N1 C3 C2 61.4(8) . . . . ?
C6 P8 O20 Mo7 -16.1(4) . . . 2_656 ?
C6 P8 O20 K7 143.3(3) . . . 2_646 ?
C6 P8 O26 K13 -105.1(4) . . . 2_646 ?
C6 P8 O48 K7 -131.9(3) . . . 2_646 ?
C6 P8 O48 K13 55.8(4) . . . 1_545 ?
C6 N2 C2 C3 54.0(8) . . . . ?
C6 N2 C4 P4 147.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form

_vrf_PLAT213_2                   
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PROBLEM: Atom K7              has ADP max/min Ratio .....        4.2 prolat
RESPONSE: The  atom K7 showed some small disorder. This is considered secondary to unordered refinement using the part command. 
;
_vrf_PLAT220_2                   
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PROBLEM: NonSolvent   Resd 1  O   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: This alert is generated because there is a large amount of disorder in the structure.
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_vrf_PLAT910_2                   
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PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: These low angle reflections are probably missing due to the beam stop.
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_vrf_PLAT971_2                   
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PROBLEM: Check Calcd Resid. Dens.  1.13Ang From O17             2.80 eA-3  
RESPONSE: The residual density peak should be a ghost peak.
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_vrf_PLAT975_2                   
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PROBLEM: Check Calcd Resid. Dens.  0.96Ang From O40     .       1.55 eA-3  
RESPONSE: Residual density peak has no meaningful chemical interpretation.
;
# end Validation Reply Form
