# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_DCPOM01
_database_code_depnum_ccdc_archive 'CCDC 1916373'
loop_
_audit_author_name
_audit_author_address
'Dimuthu Chanaka Senevirathna'
;Monash University 
Australia
;
_audit_update_record             
;
2019-09-08 deposited with the CCDC.	2019-09-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_DCPOM01             
;
PROBLEM: Check Calcd Resid. Dens.  0.44A   From W1             -6.86 eA-3
RESPONSE: This error is due to presence of heavy metal (W) centres 
;
_vrf_PLAT043_DCPOM01             
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      80.85 Check
RESPONSE: Hydrogen atoms of latice ammonium molecules and water molecules were not located in the difference fourier map. See Cif for further details
;
_vrf_PLAT220_DCPOM01             
;
PROBLEM: Non-Solvent  Resd 1  O   Ueq(max)/Ueq(min) Range       10.0 Ratio
RESPONSE: This alert is due to the disordered O atoms O17 and O18 - see cif for f
;
_vrf_PLAT306_DCPOM01             
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O25 Check
RESPONSE: These O atoms belong to water molecules in the crystal lattice. They were not assigned H atoms due to difficulties seeing them in the difference See Cif for further details
;
_vrf_PLAT971_DCPOM01             
;
PROBLEM: Check Calcd Resid. Dens.  1.82A   From N2              3.30 eA-3
RESPONSE: This alert is due to the disordered N atom
;
_vrf_PLAT975_DCPOM01             
;
PROBLEM: Check Calcd Resid. Dens.  0.68A   From N2'             1.83 eA-3
RESPONSE: This alert is due to the disordered N atom
;
_vrf_PLAT975_DCPOM01_2           
;
PROBLEM: Check Calcd Resid. Dens.  0.58A   From N1              1.69 eA-3
RESPONSE: This alert is due to the disordered N atom
;
_vrf_PLAT975_DCPOM01_3           
;
PROBLEM: Check Calcd Resid. Dens.  0.93A   From O24             1.66 eA-3
RESPONSE: This alert is due to the disordered O atom
;
_vrf_PLAT975_DCPOM01_4           
;
PROBLEM: Check Calcd Resid. Dens.  0.59A   From N3              1.51 eA-3
RESPONSE: This alert is due to the disordered N atom
;
_vrf_PLAT976_DCPOM01             
;
PROBLEM: Check Calcd Resid. Dens.  0.71A   From O15            -1.26 eA-3
RESPONSE: Hydrogen atoms of latice ammonium molecules and water molecules were not located in the difference fourier map. See Cif for further details
;
# Added during the CSD deposition process: Sunday 08 September 2019 11:51 AM
# end Validation Reply Form

_audit_creation_date             2019-08-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Bi2 O76 W22, 14(N), 12(O) H80'
_chemical_formula_sum            'Bi2 N14 O88 W22 H80'
_chemical_formula_weight         6147.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 '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'
W W -0.8490 6.8722 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
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                   17.4754(17)
_cell_length_b                   18.5453(15)
_cell_length_c                   14.5934(14)
_cell_angle_alpha                90
_cell_angle_beta                 114.501(5)
_cell_angle_gamma                90
_cell_volume                     4303.6(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5342
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.059
_cell_measurement_theta_min      2.562
_shelx_estimated_absorpt_T_max   0.070
_shelx_estimated_absorpt_T_min   0.048
_exptl_absorpt_coefficient_mu    33.457
_exptl_absorpt_correction_T_max  0.070
_exptl_absorpt_correction_T_min  0.048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5192
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12205
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.059
_diffrn_reflns_theta_min         2.562
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4324
_reflns_number_total             5342
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         3.142
_refine_diff_density_min         -7.027
_refine_diff_density_rms         0.455
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5342
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+352.4674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1026
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(N3) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.0005
Uanis(O23) \\sim Ueq, Uanis(O24) \\sim Ueq, Uanis(O24') \\sim Ueq, Uanis(O25)
\\sim Ueq, Uanis(O26) \\sim Ueq, Uanis(O26') \\sim Ueq, Uanis(O27) \\sim Ueq,
Uanis(N4) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of 0.001
Uanis(N2) \\sim Ueq, Uanis(N2') \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O17) = Uanis(O17')
Uiso(O18) = Uiso(O18')
2. Others
 Sof(O18')=1-FVAR(1)
 Sof(O18)=FVAR(1)
 Sof(O26')=0.5*(1-FVAR(3))
 Sof(O26)=0.5*FVAR(3)
 Fixed Sof: O24(0.5) O27(0.5) O23(0.25) O17'(0.25) O24'(0.5) N2(0.5) N2'(0.5)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Bi1 Bi 0.33841(4) 0.000000 0.37112(5) 0.01086(15) Uani 1 2 d S T P . .
W3 W 0.16295(3) 0.09908(3) 0.11798(4) 0.01609(13) Uani 1 1 d . . . . .
W7 W 0.500000 -0.16287(4) 0.500000 0.01968(19) Uani 1 2 d S T P . .
W4 W 0.30058(3) 0.18939(3) 0.30417(4) 0.01612(13) Uani 1 1 d . . . . .
W5 W 0.38401(4) 0.08883(3) 0.14950(4) 0.01723(13) Uani 1 1 d . . . . .
W6 W 0.52544(5) 0.000000 0.34327(6) 0.01653(17) Uani 1 2 d S T P . .
W2 W 0.15442(3) 0.09842(3) 0.34113(4) 0.01664(13) Uani 1 1 d . . . . .
W1 W 0.22592(7) 0.000000 0.57136(8) 0.0363(3) Uani 1 2 d S T P . .
O4 O 0.1200(8) 0.000000 0.3102(10) 0.015(3) Uani 1 2 d S T P . .
O3 O 0.2333(6) 0.0690(5) 0.4638(7) 0.0141(19) Uani 1 1 d . . . . .
O9 O 0.1336(8) 0.000000 0.1046(10) 0.020(3) Uani 1 2 d S T P . .
O10 O 0.0944(6) 0.1290(6) 0.0022(8) 0.022(2) Uani 1 1 d . . . . .
O6 O 0.0976(6) 0.1154(5) 0.1928(7) 0.016(2) Uani 1 1 d . . . . .
O12 O 0.2592(6) 0.0802(5) 0.0970(7) 0.018(2) Uani 1 1 d . . . . .
O8 O 0.2489(6) 0.0778(5) 0.2817(7) 0.0118(18) Uani 1 1 d . . . . .
O14 O 0.3796(6) 0.1447(6) 0.4241(7) 0.021(2) Uani 1 1 d . . . . .
O7 O 0.2156(6) 0.1899(5) 0.3551(8) 0.019(2) Uani 1 1 d . . . . .
O5 O 0.0744(7) 0.1317(6) 0.3677(8) 0.026(2) Uani 1 1 d . U . . .
O19 O 0.3876(8) 0.000000 0.2600(9) 0.014(3) Uani 1 2 d S T P B .
O11 O 0.2147(6) 0.1924(5) 0.1709(7) 0.017(2) Uani 1 1 d . . . . .
O16 O 0.3915(7) 0.1480(6) 0.0623(8) 0.024(2) Uani 1 1 d . . . . .
O15 O 0.3715(6) 0.1549(5) 0.2422(7) 0.016(2) Uani 1 1 d . . . . .
O13 O 0.3285(7) 0.2777(5) 0.3217(8) 0.025(2) Uani 1 1 d . . . . .
O21 O 0.5125(6) -0.0723(6) 0.4167(8) 0.021(2) Uani 1 1 d . . . . .
O22 O 0.5129(6) -0.2218(6) 0.4150(9) 0.029(3) Uani 1 1 d . . . . .
O2 O 0.1158(12) 0.000000 0.5179(15) 0.052(6) Uani 1 2 d S T P . .
O20 O 0.6345(10) 0.000000 0.3795(12) 0.027(4) Uani 1 2 d S T P B .
O1 O 0.2485(10) 0.0749(9) 0.6556(11) 0.052(4) Uani 1 1 d . . . . .
N3 N 0.3447(10) 0.1761(10) 0.6154(12) 0.042(4) Uani 1 1 d . U . . .
O26 O 0.575(3) 0.000000 0.096(3) 0.033(14) Uani 0.45(8) 2 d S TU P A 1
O18 O 0.4985(6) 0.0719(6) 0.2287(8) 0.004(2) Uiso 0.765(17) 1 d . . . B 1
N1 N 0.4578(9) 0.2803(8) 0.2066(11) 0.034(3) Uani 1 1 d . . . . .
N4 N -0.0387(14) 0.000000 0.1347(17) 0.040(5) Uani 1 2 d S TU P . .
O25 O 0.2061(17) 0.000000 -0.096(2) 0.079(7) Uani 1 2 d S TU P . .
O24 O 0.278(2) 0.280(2) 0.055(3) 0.060(8) Uani 0.5 1 d . U . C 1
O27 O 0.463(2) 0.367(2) 0.463(3) 0.068(9) Uani 0.5 1 d . U . . .
O23 O -0.040(3) 0.000000 0.338(4) 0.066(12) Uani 0.5 2 d S TU P . .
O17 O 0.3749(9) 0.000000 0.0776(11) 0.023(3) Uani 1 2 d S T P B 1
O17' O 0.3073(19) 0.000000 0.069(2) 0.023(3) Uani 0.5 2 d S T P B 2
O18' O 0.461(2) 0.0853(18) 0.253(2) 0.004(2) Uiso 0.235(17) 1 d . . . B 2
O24' O 0.2858(19) 0.3190(18) 0.094(2) 0.052(7) Uani 0.5 1 d . U . D 2
O26' O 0.565(4) -0.046(5) 0.087(5) 0.066(17) Uani 0.27(4) 1 d . U . A 2
N2 N 0.5792(18) -0.2065(17) 0.141(2) 0.032(7) Uani 0.5 1 d . U . E 1
N2' N 0.5273(18) -0.2364(16) 0.070(2) 0.032(6) Uani 0.5 1 d . U . E -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
Bi1 O8 2.130(9) . ?
Bi1 O8 2.130(9) 6 ?
Bi1 O19 2.127(13) . ?
W3 O9 1.896(3) . ?
W3 O10 1.709(10) . ?
W3 O6 1.903(10) . ?
W3 O12 1.863(10) . ?
W3 O8 2.269(9) . ?
W3 O11 1.957(10) . ?
W7 O14 1.958(9) 6 ?
W7 O14 1.958(9) 5_656 ?
W7 O21 2.137(11) 2_656 ?
W7 O21 2.137(11) . ?
W7 O22 1.737(11) 2_656 ?
W7 O22 1.737(11) . ?
W4 O8 2.228(9) . ?
W4 O14 1.912(10) . ?
W4 O7 1.917(10) . ?
W4 O11 1.903(9) . ?
W4 O15 1.921(10) . ?
W4 O13 1.697(10) . ?
W5 O12 1.996(9) . ?
W5 O19 2.288(9) . ?
W5 O16 1.726(11) . ?
W5 O15 1.905(10) . ?
W5 O18 1.876(10) . ?
W5 O17 1.924(7) . ?
W5 O17' 2.140(18) . ?
W5 O18' 1.55(3) . ?
W6 W6 0.0000 6 ?
W6 O19 2.203(13) . ?
W6 O21 1.789(11) 6 ?
W6 O21 1.789(11) . ?
W6 O20 1.754(16) . ?
W6 O18 2.035(10) 6 ?
W6 O18 2.035(10) . ?
W6 O18' 2.07(3) . ?
W6 O18' 2.07(3) 6 ?
W2 O4 1.916(4) . ?
W2 O3 1.832(9) . ?
W2 O6 1.997(9) . ?
W2 O8 2.193(9) . ?
W2 O7 1.970(10) . ?
W2 O5 1.714(11) . ?
W1 O3 2.071(9) . ?
W1 O3 2.070(9) 6 ?
W1 O2 1.752(19) . ?
W1 O20 2.239(16) 5_656 ?
W1 O1 1.787(15) 6 ?
W1 O1 1.786(15) . ?
O27 O27 1.29(6) 2_656 ?
O26' O26' 1.71(17) 6 ?
N2 N2' 1.20(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Bi1 O8 85.2(5) . 6 ?
O19 Bi1 O8 87.7(3) . . ?
O19 Bi1 O8 87.7(3) . 6 ?
O9 W3 O6 90.7(5) . . ?
O9 W3 O8 88.4(5) . . ?
O9 W3 O11 163.5(5) . . ?
O10 W3 O9 99.4(5) . . ?
O10 W3 O6 100.0(5) . . ?
O10 W3 O12 102.0(5) . . ?
O10 W3 O8 170.0(4) . . ?
O10 W3 O11 97.0(5) . . ?
O6 W3 O8 73.5(4) . . ?
O6 W3 O11 85.5(4) . . ?
O12 W3 O9 91.5(5) . . ?
O12 W3 O6 157.1(4) . . ?
O12 W3 O8 83.8(4) . . ?
O12 W3 O11 86.0(4) . . ?
O11 W3 O8 75.1(4) . . ?
O14 W7 O14 160.1(6) 5_656 6 ?
O14 W7 O21 81.2(4) 6 2_656 ?
O14 W7 O21 83.2(4) 5_656 2_656 ?
O14 W7 O21 83.2(4) 6 . ?
O14 W7 O21 81.2(4) 5_656 . ?
O21 W7 O21 76.4(6) . 2_656 ?
O22 W7 O14 94.9(5) 2_656 6 ?
O22 W7 O14 94.9(5) . 5_656 ?
O22 W7 O14 97.6(5) . 6 ?
O22 W7 O14 97.6(5) 2_656 5_656 ?
O22 W7 O21 167.2(5) 2_656 . ?
O22 W7 O21 90.8(5) . . ?
O22 W7 O21 90.8(5) 2_656 2_656 ?
O22 W7 O21 167.2(5) . 2_656 ?
O22 W7 O22 102.0(8) 2_656 . ?
O14 W4 O8 80.0(4) . . ?
O14 W4 O7 91.6(4) . . ?
O14 W4 O15 85.7(4) . . ?
O7 W4 O8 74.3(4) . . ?
O7 W4 O15 159.9(4) . . ?
O11 W4 O8 77.1(4) . . ?
O11 W4 O14 155.9(4) . . ?
O11 W4 O7 89.2(4) . . ?
O11 W4 O15 85.3(4) . . ?
O15 W4 O8 85.6(4) . . ?
O13 W4 O8 172.9(5) . . ?
O13 W4 O14 103.1(5) . . ?
O13 W4 O7 99.1(5) . . ?
O13 W4 O11 100.4(5) . . ?
O13 W4 O15 101.0(5) . . ?
O12 W5 O19 85.4(4) . . ?
O12 W5 O17' 52.5(8) . . ?
O16 W5 O12 99.9(5) . . ?
O16 W5 O19 171.6(5) . . ?
O16 W5 O15 100.4(5) . . ?
O16 W5 O18 100.0(5) . . ?
O16 W5 O17 99.0(5) . . ?
O16 W5 O17' 108.0(8) . . ?
O15 W5 O12 84.0(4) . . ?
O15 W5 O19 86.6(4) . . ?
O15 W5 O17 158.6(5) . . ?
O15 W5 O17' 130.8(8) . . ?
O18 W5 O12 160.0(4) . . ?
O18 W5 O19 74.6(5) . . ?
O18 W5 O15 94.4(4) . . ?
O18 W5 O17 91.1(5) . . ?
O17 W5 O12 83.8(5) . . ?
O17 W5 O19 74.9(4) . . ?
O17' W5 O19 70.1(7) . . ?
O18' W5 O12 137.6(13) . . ?
O18' W5 O19 61.6(13) . . ?
O18' W5 O16 116.4(13) . . ?
O18' W5 O15 69.2(13) . . ?
O18' W5 O17' 126.4(14) . . ?
W6 W6 O19 0(10) 6 . ?
W6 W6 O21 0(10) 6 . ?
W6 W6 O21 0(10) 6 6 ?
W6 W6 O20 0(10) 6 . ?
W6 W6 O18 0(10) 6 . ?
W6 W6 O18 0(10) 6 6 ?
W6 W6 O18' 0(10) 6 6 ?
W6 W6 O18' 0(10) 6 . ?
O21 W6 O19 87.1(4) . . ?
O21 W6 O19 87.1(4) 6 . ?
O21 W6 O21 97.1(7) 6 . ?
O21 W6 O18 160.0(4) 6 6 ?
O21 W6 O18 87.6(5) 6 . ?
O21 W6 O18 87.6(5) . 6 ?
O21 W6 O18 160.0(4) . . ?
O21 W6 O18' 68.9(10) . 6 ?
O21 W6 O18' 141.6(10) 6 6 ?
O21 W6 O18' 68.9(10) 6 . ?
O21 W6 O18' 141.6(10) . . ?
O20 W6 O19 165.8(6) . . ?
O20 W6 O21 102.2(4) . 6 ?
O20 W6 O21 102.2(4) . . ?
O20 W6 O18 95.7(5) . 6 ?
O20 W6 O18 95.7(5) . . ?
O20 W6 O18' 115.5(10) . . ?
O20 W6 O18' 115.5(10) . 6 ?
O18 W6 O19 73.7(4) . . ?
O18 W6 O19 73.7(4) 6 . ?
O18 W6 O18 81.9(6) . 6 ?
O18 W6 O18' 95.5(10) . 6 ?
O18 W6 O18' 25.3(9) 6 6 ?
O18' W6 O19 57.7(9) 6 . ?
O18' W6 O19 57.7(9) . . ?
O4 W2 O6 85.9(5) . . ?
O4 W2 O8 87.4(5) . . ?
O4 W2 O7 161.5(5) . . ?
O3 W2 O4 89.0(5) . . ?
O3 W2 O6 160.2(4) . . ?
O3 W2 O8 87.1(4) . . ?
O3 W2 O7 89.9(4) . . ?
O6 W2 O8 73.5(4) . . ?
O7 W2 O6 88.9(4) . . ?
O7 W2 O8 74.1(4) . . ?
O5 W2 O4 100.9(6) . . ?
O5 W2 O3 103.9(5) . . ?
O5 W2 O6 95.9(5) . . ?
O5 W2 O8 166.2(4) . . ?
O5 W2 O7 97.2(5) . . ?
O3 W1 O3 76.4(5) 6 . ?
O3 W1 O20 80.8(4) 6 5_656 ?
O3 W1 O20 80.8(4) . 5_656 ?
O2 W1 O3 93.7(6) . . ?
O2 W1 O3 93.7(6) . 6 ?
O2 W1 O20 173.0(8) . 5_656 ?
O2 W1 O1 101.2(6) . 6 ?
O2 W1 O1 101.2(6) . . ?
O1 W1 O3 159.5(6) 6 . ?
O1 W1 O3 88.6(6) . . ?
O1 W1 O3 159.5(6) . 6 ?
O1 W1 O3 88.6(6) 6 6 ?
O1 W1 O20 83.1(6) 6 5_656 ?
O1 W1 O20 83.1(6) . 5_656 ?
O1 W1 O1 102.0(10) . 6 ?
W2 O4 W2 144.5(7) 6 . ?
W2 O3 W1 131.8(5) . . ?
W3 O9 W3 151.4(8) . 6 ?
W3 O6 W2 116.7(4) . . ?
W3 O12 W5 147.1(6) . . ?
Bi1 O8 W3 139.5(5) . . ?
Bi1 O8 W4 112.9(4) . . ?
Bi1 O8 W2 111.0(4) . . ?
W4 O8 W3 92.5(3) . . ?
W2 O8 W3 96.2(3) . . ?
W2 O8 W4 96.0(4) . . ?
W4 O14 W7 129.9(6) . 5_656 ?
W4 O7 W2 115.5(5) . . ?
Bi1 O19 W5 129.5(3) . . ?
Bi1 O19 W5 129.5(3) . 6 ?
Bi1 O19 W6 105.9(5) . 6 ?
Bi1 O19 W6 105.9(5) . . ?
W5 O19 W5 92.1(5) 6 . ?
W6 O19 W5 95.3(4) . . ?
W6 O19 W5 95.3(4) . 6 ?
W6 O19 W5 95.3(4) 6 6 ?
W6 O19 W5 95.3(4) 6 . ?
W6 O19 W6 0.00(2) 6 . ?
W4 O11 W3 114.6(5) . . ?
W5 O15 W4 146.6(5) . . ?
W6 O21 W7 176.6(6) . . ?
W6 O21 W7 176.6(6) 6 . ?
W6 O21 W6 0.00(6) 6 . ?
W6 O20 W6 0.00(6) 6 . ?
W6 O20 W1 179.0(9) 6 5_656 ?
W6 O20 W1 179.0(9) . 5_656 ?
W5 O18 W6 116.1(5) . 6 ?
W5 O18 W6 116.1(5) . . ?
W6 O18 W6 0.00(5) 6 . ?
W5 O17 W5 117.8(7) . 6 ?
W5 O17' W5 100.7(12) . 6 ?
W5 O18' W6 133(2) . . ?
W5 O18' W6 133(2) . 6 ?
W6 O18' W6 0.00(5) 6 . ?

_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_DCPOM03
_database_code_depnum_ccdc_archive 'CCDC 1916375'
loop_
_audit_author_name
_audit_author_address
'Dimuthu Chanaka Senevirathna'
;Monash University 
Australia
;
_audit_update_record             
;
2019-09-08 deposited with the CCDC.	2019-09-25 downloaded from the CCDC.
;
_audit_creation_date             2019-08-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'H182 Mo36 O128, 49(O), 4(N)'
_chemical_formula_sum            'H182 Mo36 N4 O177'
_chemical_formula_weight         6525.20
_chemical_melting_point          ?

# start Validation Reply Form
_vrf_PLAT430_DCPOM03             
;
PROBLEM: Short Inter D...A Contact  O69      ..N1'      .       2.43 Ang.  
RESPONSE: This alert is due to the non-assignment of the H atoms on the 
lattice water and ammonium molecules - see cif for further details.
;
_vrf_PLAT306_DCPOM03             
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O66 Check 
RESPONSE: These O atoms belong to coordinated and non-coordinated water molecules 
in the crystal lattice. They were not assigned H atoms due to difficulties 
seeing them in the difference map. See Cif for further details
;
_vrf_DIFMN02_DCPOM03             
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
            _refine_diff_density_min given =     -4.225
            Test value =     -4.200
RESPONSE: This alert is due to presence residual electron densities around 
few Mo metal centers- see cif for further details.
;
_vrf_PLAT097_DCPOM03             
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       4.97 eA-3 
RESPONSE: This alert is due to presence residual electron density around 
Mo metal center- see cif for further details.
;
_vrf_PLAT098_DCPOM03             
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       -4.22 eA-3 
RESPONSE: This alert is due to presence residual electron density around 
Mo metal center- see cif for further details.
;
_vrf_PLAT041_DCPOM03             
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check
RESPONSE: Hydrogen atoms of lattice ammonia and latice water molecules 
were not located in the difference fourier map. See Cif for further details
;
_vrf_FORMU01_DCPOM03             
;
PROBLEM: There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:H182 Mo36 N4 O177
            Atom count from the _atom_site data:  H4 Mo36 N4 O177 
RESPONSE: Hydrogen atoms of lattice ammonia and latice water molecules 
were not located in the difference fourier map. See Cif for further details
;

# end Validation Reply Form
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 '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'

_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                   39.510(2)
_cell_length_b                   19.6993(10)
_cell_length_c                   25.1554(13)
_cell_angle_alpha                90
_cell_angle_beta                 124.448(2)
_cell_angle_gamma                90
_cell_volume                     16145.6(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20275
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.380
_cell_measurement_theta_min      1.862
_shelx_estimated_absorpt_T_max   0.631
_shelx_estimated_absorpt_T_min   0.475
_exptl_absorpt_coefficient_mu    2.820
_exptl_absorpt_correction_T_max  0.631
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             11840
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            84630
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.380
_diffrn_reflns_theta_min         1.862
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20275
_reflns_number_total             24124
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         4.967
_refine_diff_density_min         -4.225
_refine_diff_density_rms         0.249
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         24124
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.086
_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)+(0.0298P)²+533.7037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1214
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O82) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(O66) \\sim Ueq, Uanis(O72)
\\sim Ueq, Uanis(O74) \\sim Ueq, Uanis(O84) \\sim Ueq, Uanis(O81) \\sim Ueq,
Uanis(O92) \\sim Ueq, Uanis(O77) \\sim Ueq, Uanis(O90) \\sim Ueq, Uanis(O76)
\\sim Ueq, Uanis(O85') \\sim Ueq, Uanis(O79) \\sim Ueq, Uanis(O80) \\sim Ueq,
Uanis(O66) \\sim Ueq, Uanis(O86) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(N1') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(O73') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(O70) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(O75') \\sim Ueq, Uanis(O75) \\sim Ueq, Uanis(O73) \\sim Ueq, Uanis(O80')
\\sim Ueq, Uanis(O65) \\sim Ueq, Uanis(O85) \\sim Ueq, Uanis(O89) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O91) \\sim Ueq, Uanis(O68) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3. Others
 Sof(O85)=1-FVAR(1)
 Sof(O85')=FVAR(1)
 Fixed Sof: N1(0.75) O80(0.5) O72(0.5) O77(0.5) O75'(0.5) O91(0.25) O73(0.25)
 O75(0.25) O65(0.5) O73'(0.25) N1'(0.25) O80'(0.5)
4.a Ternary CH refined with riding coordinates:
 O47(H47), O60(H60)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Mo14 Mo 0.13887(2) 0.55098(3) 0.10692(2) 0.00888(9) Uani 1 1 d . . . . .
O23 O 0.20644(14) 0.6907(3) 0.0088(2) 0.0190(9) Uani 1 1 d . . . . .
Mo15 Mo 0.13748(2) 0.66169(3) 0.21248(2) 0.01107(9) Uani 1 1 d . . . . .
O47 O 0.12007(12) 0.5589(2) 0.16057(19) 0.0102(7) Uani 1 1 d . . . . .
H47 H 0.090424 0.547018 0.138671 0.012 Uiso 1 1 calc R . . . .
Mo16 Mo 0.21681(2) 0.66751(3) 0.16085(2) 0.01182(9) Uani 1 1 d . . . . .
O44 O 0.13812(13) 0.4239(2) 0.1990(2) 0.0129(8) Uani 1 1 d . . . . .
Mo18 Mo 0.03221(2) 0.70050(3) 0.05746(2) 0.01378(10) Uani 1 1 d . . . . .
O54 O 0.10528(12) 0.6038(2) 0.04278(19) 0.0113(8) Uani 1 1 d . . . . .
Mo2 Mo 0.08411(2) 0.36665(3) 0.14903(2) 0.01389(10) Uani 1 1 d . . . . .
O7 O 0.12518(14) 0.3324(2) 0.1317(2) 0.0162(8) Uani 1 1 d . . . . .
Mo11 Mo 0.17199(2) 0.39457(3) 0.16625(2) 0.01187(9) Uani 1 1 d . . . . .
O58 O 0.21265(13) 0.4302(2) 0.1503(2) 0.0149(8) Uani 1 1 d . . . . .
Mo17 Mo 0.12114(2) 0.71718(3) 0.07599(2) 0.01143(9) Uani 1 1 d . . . . .
O22 O 0.29085(15) 0.7229(3) 0.0866(3) 0.0261(11) Uani 1 1 d . . . . .
Mo10 Mo 0.03408(2) 0.63974(3) 0.19800(3) 0.01643(11) Uani 1 1 d . . . . .
O35 O 0.04925(16) 0.8078(3) 0.1070(2) 0.0250(11) Uani 1 1 d . . . . .
Mo12 Mo 0.24158(2) 0.51033(3) 0.20474(2) 0.01323(10) Uani 1 1 d . . . . .
O24 O 0.13603(15) 0.6156(3) -0.0391(2) 0.0207(10) Uani 1 1 d . . . . .
Mo7 Mo 0.15093(2) 0.69858(3) -0.02416(2) 0.01418(10) Uani 1 1 d . . . . .
O46 O 0.17812(12) 0.5982(2) 0.27129(19) 0.0125(8) Uani 1 1 d . . . . .
Mo1 Mo 0.05941(2) 0.47610(3) 0.24169(3) 0.01651(11) Uani 1 1 d . . . . .
O38 O 0.03840(16) 0.7056(3) 0.2447(2) 0.0236(10) Uani 1 1 d . . . . .
Mo13 Mo 0.16185(2) 0.50495(3) 0.25540(2) 0.01082(9) Uani 1 1 d . . . . .
O31 O -0.00040(13) 0.7991(3) -0.0899(2) 0.0192(9) Uani 1 1 d . . . . .
Mo6 Mo 0.26057(2) 0.65315(3) 0.05580(3) 0.01730(11) Uani 1 1 d . . . . .
O3 O 0.07108(14) 0.4043(2) 0.2022(2) 0.0188(9) Uani 1 1 d . . . . .
Mo3 Mo 0.11933(2) 0.27073(3) 0.05743(3) 0.01846(11) Uani 1 1 d . . . . .
O10 O 0.08335(19) 0.3199(3) -0.0040(3) 0.0361(14) Uani 1 1 d . . . . .
Mo5 Mo 0.28603(2) 0.49072(3) 0.09993(3) 0.02545(13) Uani 1 1 d . . . . .
O39 O -0.01532(15) 0.6127(3) 0.1611(3) 0.0253(11) Uani 1 1 d . . . . .
Mo9 Mo -0.04654(2) 0.81414(3) -0.08422(3) 0.01830(11) Uani 1 1 d . . . . .
O16 O 0.25031(18) 0.4175(3) 0.0866(3) 0.0309(12) Uani 1 1 d . . . . .
Mo8 Mo 0.04451(2) 0.75357(3) -0.07729(3) 0.01994(12) Uani 1 1 d . . . . .
O61 O 0.23035(15) 0.7403(3) 0.2040(2) 0.0208(10) Uani 1 1 d . . . . .
Mo4 Mo 0.20177(2) 0.37708(3) 0.06602(3) 0.02348(13) Uani 1 1 d . . . . .
O49 O 0.09568(12) 0.6930(2) 0.1238(2) 0.0136(8) Uani 1 1 d . . . . .
O64 O 0.24861(13) 0.6617(2) 0.1338(2) 0.0161(9) Uani 1 1 d . . . . .
O50 O 0.20645(14) 0.3517(2) 0.2321(2) 0.0169(9) Uani 1 1 d . . . . .
O41 O 0.04435(13) 0.5410(2) 0.1476(2) 0.0159(8) Uani 1 1 d . . . . .
O60 O 0.18889(12) 0.5641(2) 0.1159(2) 0.0122(8) Uani 1 1 d . . . . .
H60 H 0.187514 0.554623 0.075698 0.015 Uiso 1 1 calc R . . . .
O52 O 0.12655(13) 0.4680(2) 0.0803(2) 0.0141(8) Uani 1 1 d . . . . .
O53 O 0.16152(12) 0.6579(2) 0.15550(19) 0.0114(8) Uani 1 1 d . . . . .
O59 O 0.24208(12) 0.6031(2) 0.2298(2) 0.0150(8) Uani 1 1 d . . . . .
O51 O 0.18730(12) 0.4928(2) 0.2016(2) 0.0124(8) Uani 1 1 d . . . . .
O40 O 0.06158(14) 0.5700(2) 0.2621(2) 0.0179(9) Uani 1 1 d . . . . .
O43 O 0.09960(13) 0.6518(2) 0.2274(2) 0.0157(8) Uani 1 1 d . . . . .
O36 O 0.02511(14) 0.6203(3) 0.0276(2) 0.0200(9) Uani 1 1 d . . . . .
O62 O 0.17033(13) 0.6975(2) 0.0750(2) 0.0137(8) Uani 1 1 d . . . . .
O19 O 0.22293(15) 0.5524(2) 0.0403(2) 0.0188(9) Uani 1 1 d . . . . .
O56 O 0.06224(13) 0.7367(2) 0.0201(2) 0.0142(8) Uani 1 1 d . . . . .
O42 O 0.12265(13) 0.5032(2) 0.2676(2) 0.0158(8) Uani 1 1 d . . . . .
O63 O 0.27171(13) 0.5149(2) 0.1746(2) 0.0186(9) Uani 1 1 d . . . . .
O55 O 0.13810(14) 0.7942(2) 0.1093(2) 0.0183(9) Uani 1 1 d . . . . .
O45 O 0.20361(13) 0.4733(2) 0.3233(2) 0.0171(9) Uani 1 1 d . . . . .
O57 O 0.27230(14) 0.4756(3) 0.2793(2) 0.0231(10) Uani 1 1 d . . . . .
O4 O 0.05878(15) 0.2897(3) 0.1244(2) 0.0233(10) Uani 1 1 d . . . . .
O27 O 0.10589(14) 0.7296(3) -0.0142(2) 0.0202(10) Uani 1 1 d . . . . .
O1 O 0.00770(15) 0.4639(3) 0.1982(2) 0.0244(10) Uani 1 1 d . . . . .
O12 O 0.16762(15) 0.3386(2) 0.0956(2) 0.0198(9) Uani 1 1 d . . . . .
O8 O 0.08789(14) 0.2119(2) 0.0696(2) 0.0206(9) Uani 1 1 d . . . . .
O2 O 0.07733(16) 0.4414(3) 0.3145(2) 0.0252(11) Uani 1 1 d . . . . .
O25 O 0.12994(15) 0.7323(3) -0.0989(2) 0.0258(11) Uani 1 1 d . . . . .
O21 O 0.26230(16) 0.6303(3) -0.0081(2) 0.0257(11) Uani 1 1 d . . . . .
O6 O 0.05724(14) 0.4177(3) 0.0839(2) 0.0213(10) Uani 1 1 d . . . . .
O37 O 0.02707(14) 0.6861(3) 0.1250(2) 0.0194(9) Uani 1 1 d . . . . .
O20 O 0.29912(14) 0.5865(3) 0.1160(2) 0.0234(10) Uani 1 1 d . . . . .
O18 O 0.28374(19) 0.4833(3) 0.0304(3) 0.0355(14) Uani 1 1 d . . . . .
O11 O 0.13690(19) 0.2221(3) 0.0212(3) 0.0350(13) Uani 1 1 d . . . . .
O34 O -0.01153(14) 0.7443(3) -0.0005(2) 0.0230(10) Uani 1 1 d . . . . .
O14 O 0.16697(19) 0.4342(3) 0.0125(3) 0.0322(12) Uani 1 1 d . . . . .
O32 O -0.02694(18) 0.8819(3) -0.0330(3) 0.0360(14) Uani 1 1 d . . . . .
O9 O 0.17187(17) 0.2120(3) 0.1495(3) 0.0317(12) Uani 1 1 d . . . . .
O30 O 0.07457(17) 0.8601(3) -0.0285(3) 0.0361(14) Uani 1 1 d . . . A 2
O15 O 0.1956(2) 0.3099(3) 0.0191(3) 0.0448(17) Uani 1 1 d . . . . .
O13 O 0.2516(2) 0.3092(3) 0.1532(3) 0.0418(15) Uani 1 1 d . . . . .
O26 O 0.1700(2) 0.8109(3) 0.0098(3) 0.0422(16) Uani 1 1 d . . . . .
O33 O -0.07794(17) 0.8495(3) -0.1581(3) 0.0398(15) Uani 1 1 d . . . . .
O17 O 0.33264(18) 0.4584(3) 0.1573(3) 0.0398(15) Uani 1 1 d . . . . .
O28 O 0.0493(2) 0.7850(4) -0.1361(3) 0.0471(19) Uani 1 1 d . . . . .
O29 O 0.02655(19) 0.6736(3) -0.1030(3) 0.0395(15) Uani 1 1 d . . . . .
O78 O -0.02437(14) 0.5038(2) 0.0349(2) 0.0186(9) Uani 1 1 d . . . . .
O5 O 0.12670(15) 0.3029(2) 0.2443(2) 0.0198(9) Uani 1 1 d . . . . .
O88 O 0.06736(17) 0.7359(3) -0.2307(3) 0.0304(12) Uani 1 1 d . . . . .
O68 O 0.31162(19) 0.8496(3) 0.1405(3) 0.0373(13) Uani 1 1 d . U . . .
O76 O 0.16583(19) 0.1847(3) 0.2500(3) 0.0363(13) Uani 1 1 d . U . . .
O89 O 0.1752(2) 0.5336(3) -0.0836(3) 0.0397(14) Uani 1 1 d . U . . .
O48 O 0.16219(14) 0.7343(2) 0.2497(2) 0.0180(9) Uani 1 1 d . . . . .
O67 O 0.2323(3) 0.8550(4) 0.1260(4) 0.061(2) Uani 1 1 d . . . . .
O71 O 0.2398(2) 0.1751(5) 0.1554(4) 0.060(2) Uani 1 1 d . . . B 2
O70 O 0.3162(3) 0.3684(4) 0.2645(4) 0.061(2) Uani 1 1 d . U . . .
O82 O 0.1071(4) 0.8498(6) 0.2294(6) 0.091(3) Uani 1 1 d . U . C 2
O69 O 0.4271(4) 0.4887(8) 0.2907(6) 0.109(4) Uani 1 1 d . . . . .
N2 N -0.0726(3) 0.9374(7) 0.0258(5) 0.071(3) Uani 1 1 d . . . . .
N1 N 0.1432(4) 0.0506(7) 0.2291(7) 0.060(3) Uani 0.75 1 d . U . D 1
O83 O 0.0636(2) 0.9189(4) 0.0603(4) 0.057(2) Uani 1 1 d . . . . .
O87 O 0.0534(4) 0.8740(5) -0.2513(7) 0.097(4) Uani 1 1 d . . . . .
O84 O -0.0066(4) 1.0016(6) -0.0741(6) 0.092(3) Uani 1 1 d . U . . .
O86 O 0.0270(3) 0.9298(6) -0.1625(5) 0.088(3) Uani 1 1 d . U . . .
O80 O -0.0207(7) 0.8399(12) 0.1147(11) 0.077(6) Uani 0.5 1 d . U . E 1
O74 O 0.1459(4) 0.0708(7) 0.0957(7) 0.119(4) Uani 1 1 d . U . F 2
O66 O 0.2010(5) 0.9888(8) 0.0746(8) 0.134(5) Uani 1 1 d . U . G 1
O72 O 0.1845(8) 0.1523(12) -0.0118(12) 0.087(6) Uani 0.5 1 d . U . . .
O81 O 0.1269(6) 0.7771(10) 0.3377(9) 0.160(6) Uani 1 1 d . U . H 2
O92 O -0.0786(2) 0.5029(4) 0.0765(4) 0.0513(18) Uani 1 1 d . U . I 1
O90 O 0.000000 0.6651(6) -0.250000 0.062(3) Uani 1 2 d S TU P . .
O79 O -0.0700(5) 0.7366(8) 0.1213(8) 0.135(5) Uani 1 1 d . U . J 1
O85' O 0.1261(4) 0.8763(8) -0.1345(9) 0.048(5) Uani 0.55(3) 1 d . U . K 1
O77 O -0.0639(3) 0.4423(6) 0.0891(5) 0.027(2) Uani 0.5 1 d . U . L 2
O75' O 0.1339(5) -0.0148(8) 0.1647(7) 0.051(4) Uani 0.5 1 d . U . M 2
O91 O 0.0889(9) 0.8079(16) 0.2444(14) 0.049(7) Uani 0.25 1 d . U . N 1
O73 O 0.2203(12) 0.049(2) 0.0810(19) 0.075(10) Uani 0.25 1 d . U . O 2
O75 O 0.1267(9) 0.0003(16) 0.1127(15) 0.051(7) Uani 0.25 1 d . U . P 1
O65 O 0.1654(6) 1.1416(10) -0.0406(10) 0.066(5) Uani 0.5 1 d . U . Q 2
O73' O 0.2191(8) 0.1102(14) 0.1378(13) 0.042(6) Uani 0.25 1 d . U . R 1
N1' N 0.1309(7) 0.0642(13) 0.2460(11) 0.022(5) Uani 0.25 1 d . U . S 2
O85 O 0.1343(5) 0.8970(9) -0.1048(9) 0.039(5) Uani 0.45(3) 1 d . U . K 2
O80' O -0.0286(6) 0.8176(10) 0.0950(9) 0.058(4) Uani 0.5 1 d . U . T 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
Mo14 O47 1.879(4) . ?
Mo14 O54 1.739(4) . ?
Mo14 O60 1.875(4) . ?
Mo14 O52 1.730(4) . ?
Mo14 O53 2.343(4) . ?
Mo14 O51 2.343(4) . ?
O23 Mo7 1.861(4) . ?
O23 Mo6 1.913(5) . ?
Mo15 O47 2.294(4) . ?
Mo15 O46 1.909(4) . ?
Mo15 O49 1.978(4) . ?
Mo15 O53 2.122(4) . ?
Mo15 O43 1.749(4) . ?
Mo15 O48 1.687(5) . ?
O47 Mo13 2.256(4) . ?
Mo16 O61 1.693(5) . ?
Mo16 O64 1.739(4) . ?
Mo16 O60 2.287(4) . ?
Mo16 O53 2.120(4) . ?
Mo16 O59 1.912(4) . ?
Mo16 O62 1.975(4) . ?
O44 Mo2 2.090(4) . ?
O44 Mo11 2.012(4) . ?
O44 Mo13 1.985(4) . ?
Mo18 O35 2.350(5) . ?
Mo18 O49 2.088(4) . ?
Mo18 O36 1.703(5) . ?
Mo18 O56 2.015(4) . ?
Mo18 O37 1.845(5) . ?
Mo18 O34 1.734(5) . ?
O54 Mo17 2.343(4) . ?
Mo2 O7 2.020(5) . ?
Mo2 O3 1.841(5) . ?
Mo2 O4 1.727(5) . ?
Mo2 O6 1.691(5) . ?
Mo2 O5 2.365(5) . ?
O7 Mo11 1.965(4) . ?
O7 Mo3 2.128(5) . ?
Mo11 O58 1.991(4) . ?
Mo11 O50 1.661(4) . ?
Mo11 O52 2.366(4) . ?
Mo11 O51 2.072(4) . ?
Mo11 O12 2.015(5) . ?
O58 Mo12 1.976(5) . ?
O58 Mo4 2.177(4) . ?
Mo17 O49 2.014(4) . ?
Mo17 O53 2.074(4) . ?
Mo17 O62 1.996(4) . ?
Mo17 O56 1.959(4) . ?
Mo17 O55 1.679(5) . ?
Mo17 O27 2.005(5) . ?
O22 Mo6 1.694(5) . ?
Mo10 O38 1.693(5) . ?
Mo10 O39 1.704(5) . ?
Mo10 O41 2.477(5) . ?
Mo10 O40 1.920(5) . ?
Mo10 O43 2.266(4) . ?
Mo10 O37 1.925(5) . ?
Mo12 O60 2.277(4) . ?
Mo12 O59 1.929(5) . ?
Mo12 O51 2.129(4) . ?
Mo12 O63 1.739(4) . ?
Mo12 O57 1.698(5) . ?
O24 Mo7 1.705(5) . ?
Mo7 O62 2.155(4) . ?
Mo7 O27 2.027(5) . ?
Mo7 O25 1.703(5) . ?
Mo7 O26 2.338(6) . ?
O46 Mo13 1.912(4) . ?
Mo1 O3 1.927(5) . ?
Mo1 O41 2.448(4) . ?
Mo1 O40 1.908(5) . ?
Mo1 O42 2.261(4) . ?
Mo1 O1 1.703(5) . ?
Mo1 O2 1.690(5) . ?
Mo13 O51 2.108(4) . ?
Mo13 O42 1.740(4) . ?
Mo13 O45 1.686(4) . ?
O31 Mo9 1.930(4) . ?
O31 Mo8 1.849(5) . ?
Mo6 O64 2.269(4) . ?
Mo6 O19 2.376(5) . ?
Mo6 O21 1.708(5) . ?
Mo6 O20 1.930(5) . ?
Mo3 O10 1.691(6) . ?
Mo3 O12 2.068(5) . ?
Mo3 O8 1.846(5) . ?
Mo3 O11 1.716(6) . ?
Mo3 O9 2.360(5) . ?
Mo5 O16 1.910(6) . ?
Mo5 O19 2.390(5) . ?
Mo5 O63 2.297(5) . ?
Mo5 O20 1.938(6) . ?
Mo5 O18 1.706(6) . ?
Mo5 O17 1.695(6) . ?
Mo9 O4 2.211(5) 5_565 ?
Mo9 O8 1.936(5) 5_565 ?
Mo9 O34 2.224(5) . ?
Mo9 O32 1.707(6) . ?
Mo9 O33 1.693(6) . ?
O16 Mo4 1.860(6) . ?
Mo8 O56 2.160(4) . ?
Mo8 O27 2.066(5) . ?
Mo8 O30 2.382(6) . ?
Mo8 O28 1.711(6) . ?
Mo8 O29 1.698(6) . ?
Mo4 O12 2.021(4) . ?
Mo4 O14 1.695(6) . ?
Mo4 O15 1.696(6) . ?
Mo4 O13 2.363(6) . ?
O72 O65 0.72(3) 1_545 ?

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
O47 Mo14 O53 74.96(16) . . ?
O47 Mo14 O51 74.83(16) . . ?
O54 Mo14 O47 102.27(18) . . ?
O54 Mo14 O60 103.20(18) . . ?
O54 Mo14 O53 79.18(17) . . ?
O54 Mo14 O51 172.48(18) . . ?
O60 Mo14 O47 136.01(18) . . ?
O60 Mo14 O53 75.36(17) . . ?
O60 Mo14 O51 75.27(16) . . ?
O52 Mo14 O47 102.57(19) . . ?
O52 Mo14 O54 107.8(2) . . ?
O52 Mo14 O60 102.9(2) . . ?
O52 Mo14 O53 172.97(18) . . ?
O52 Mo14 O51 79.64(18) . . ?
O51 Mo14 O53 93.33(15) . . ?
Mo7 O23 Mo6 158.7(3) . . ?
O46 Mo15 O47 73.30(16) . . ?
O46 Mo15 O49 151.37(18) . . ?
O46 Mo15 O53 89.91(17) . . ?
O49 Mo15 O47 80.98(16) . . ?
O49 Mo15 O53 69.94(16) . . ?
O53 Mo15 O47 71.88(15) . . ?
O43 Mo15 O47 90.38(18) . . ?
O43 Mo15 O46 102.0(2) . . ?
O43 Mo15 O49 90.41(19) . . ?
O43 Mo15 O53 155.00(18) . . ?
O48 Mo15 O47 163.37(19) . . ?
O48 Mo15 O46 99.0(2) . . ?
O48 Mo15 O49 102.3(2) . . ?
O48 Mo15 O53 93.75(19) . . ?
O48 Mo15 O43 105.8(2) . . ?
Mo14 O47 Mo15 111.65(19) . . ?
Mo14 O47 Mo13 111.73(19) . . ?
Mo13 O47 Mo15 90.54(14) . . ?
O61 Mo16 O64 105.7(2) . . ?
O61 Mo16 O60 163.8(2) . . ?
O61 Mo16 O53 93.3(2) . . ?
O61 Mo16 O59 99.7(2) . . ?
O61 Mo16 O62 102.1(2) . . ?
O64 Mo16 O60 90.05(18) . . ?
O64 Mo16 O53 156.36(18) . . ?
O64 Mo16 O59 100.9(2) . . ?
O64 Mo16 O62 91.26(19) . . ?
O53 Mo16 O60 72.37(15) . . ?
O59 Mo16 O60 73.46(17) . . ?
O59 Mo16 O53 89.36(17) . . ?
O59 Mo16 O62 151.16(18) . . ?
O62 Mo16 O60 80.55(17) . . ?
O62 Mo16 O53 70.74(16) . . ?
Mo11 O44 Mo2 106.76(19) . . ?
Mo13 O44 Mo2 140.6(2) . . ?
Mo13 O44 Mo11 111.6(2) . . ?
O49 Mo18 O35 77.61(18) . . ?
O36 Mo18 O35 173.9(2) . . ?
O36 Mo18 O49 96.4(2) . . ?
O36 Mo18 O56 96.6(2) . . ?
O36 Mo18 O37 100.8(2) . . ?
O36 Mo18 O34 104.7(2) . . ?
O56 Mo18 O35 82.05(19) . . ?
O56 Mo18 O49 68.92(17) . . ?
O37 Mo18 O35 78.3(2) . . ?
O37 Mo18 O49 87.75(18) . . ?
O37 Mo18 O56 152.2(2) . . ?
O34 Mo18 O35 81.3(2) . . ?
O34 Mo18 O49 152.0(2) . . ?
O34 Mo18 O56 90.1(2) . . ?
O34 Mo18 O37 105.9(2) . . ?
Mo14 O54 Mo17 109.25(19) . . ?
O44 Mo2 O5 77.16(17) . . ?
O7 Mo2 O44 68.82(17) . . ?
O7 Mo2 O5 80.98(17) . . ?
O3 Mo2 O44 87.45(18) . . ?
O3 Mo2 O7 151.8(2) . . ?
O3 Mo2 O5 78.96(19) . . ?
O4 Mo2 O44 151.2(2) . . ?
O4 Mo2 O7 90.1(2) . . ?
O4 Mo2 O3 105.7(2) . . ?
O4 Mo2 O5 80.4(2) . . ?
O6 Mo2 O44 97.5(2) . . ?
O6 Mo2 O7 97.5(2) . . ?
O6 Mo2 O3 100.6(2) . . ?
O6 Mo2 O4 104.9(2) . . ?
O6 Mo2 O5 174.6(2) . . ?
Mo2 O7 Mo3 132.8(2) . . ?
Mo11 O7 Mo2 111.5(2) . . ?
Mo11 O7 Mo3 110.6(2) . . ?
O44 Mo11 O52 82.09(16) . . ?
O44 Mo11 O51 69.95(17) . . ?
O44 Mo11 O12 140.63(18) . . ?
O7 Mo11 O44 71.47(18) . . ?
O7 Mo11 O58 142.70(18) . . ?
O7 Mo11 O52 86.50(17) . . ?
O7 Mo11 O51 138.23(18) . . ?
O7 Mo11 O12 71.25(19) . . ?
O58 Mo11 O44 141.36(18) . . ?
O58 Mo11 O52 83.24(16) . . ?
O58 Mo11 O51 71.60(17) . . ?
O58 Mo11 O12 72.00(19) . . ?
O50 Mo11 O44 95.60(19) . . ?
O50 Mo11 O7 99.2(2) . . ?
O50 Mo11 O58 94.6(2) . . ?
O50 Mo11 O52 172.9(2) . . ?
O50 Mo11 O51 99.9(2) . . ?
O50 Mo11 O12 102.4(2) . . ?
O51 Mo11 O52 73.00(15) . . ?
O12 Mo11 O52 83.46(18) . . ?
O12 Mo11 O51 138.44(17) . . ?
Mo11 O58 Mo4 106.9(2) . . ?
Mo12 O58 Mo11 111.0(2) . . ?
Mo12 O58 Mo4 141.0(2) . . ?
O49 Mo17 O54 82.21(16) . . ?
O49 Mo17 O53 70.27(16) . . ?
O53 Mo17 O54 73.23(15) . . ?
O62 Mo17 O54 82.90(16) . . ?
O62 Mo17 O49 141.34(17) . . ?
O62 Mo17 O53 71.31(17) . . ?
O62 Mo17 O27 71.39(18) . . ?
O56 Mo17 O54 87.81(17) . . ?
O56 Mo17 O49 71.51(17) . . ?
O56 Mo17 O53 139.12(17) . . ?
O56 Mo17 O62 143.03(17) . . ?
O56 Mo17 O27 71.93(18) . . ?
O55 Mo17 O54 172.1(2) . . ?
O55 Mo17 O49 96.3(2) . . ?
O55 Mo17 O53 99.0(2) . . ?
O55 Mo17 O62 93.7(2) . . ?
O55 Mo17 O56 99.1(2) . . ?
O55 Mo17 O27 103.5(2) . . ?
O27 Mo17 O54 82.21(18) . . ?
O27 Mo17 O49 140.59(18) . . ?
O27 Mo17 O53 137.28(18) . . ?
O38 Mo10 O39 104.6(3) . . ?
O38 Mo10 O41 167.3(2) . . ?
O38 Mo10 O40 100.4(2) . . ?
O38 Mo10 O43 92.6(2) . . ?
O38 Mo10 O37 101.6(2) . . ?
O39 Mo10 O41 86.8(2) . . ?
O39 Mo10 O40 99.4(2) . . ?
O39 Mo10 O43 162.8(2) . . ?
O39 Mo10 O37 97.2(2) . . ?
O40 Mo10 O41 71.85(17) . . ?
O40 Mo10 O43 78.53(18) . . ?
O40 Mo10 O37 148.00(19) . . ?
O43 Mo10 O41 76.24(15) . . ?
O37 Mo10 O41 82.06(18) . . ?
O37 Mo10 O43 77.51(18) . . ?
O58 Mo12 O60 80.94(17) . . ?
O58 Mo12 O51 70.67(17) . . ?
O59 Mo12 O58 151.43(17) . . ?
O59 Mo12 O60 73.40(17) . . ?
O59 Mo12 O51 89.42(17) . . ?
O51 Mo12 O60 72.30(15) . . ?
O63 Mo12 O58 90.5(2) . . ?
O63 Mo12 O60 91.13(18) . . ?
O63 Mo12 O59 102.2(2) . . ?
O63 Mo12 O51 156.4(2) . . ?
O57 Mo12 O58 102.5(2) . . ?
O57 Mo12 O60 163.0(2) . . ?
O57 Mo12 O59 98.7(2) . . ?
O57 Mo12 O51 93.0(2) . . ?
O57 Mo12 O63 105.4(2) . . ?
O23 Mo7 O62 85.70(18) . . ?
O23 Mo7 O27 149.9(2) . . ?
O23 Mo7 O26 82.0(2) . . ?
O24 Mo7 O23 101.0(2) . . ?
O24 Mo7 O62 95.6(2) . . ?
O24 Mo7 O27 95.6(2) . . ?
O24 Mo7 O26 170.9(2) . . ?
O62 Mo7 O26 75.89(19) . . ?
O27 Mo7 O62 67.78(17) . . ?
O27 Mo7 O26 78.1(2) . . ?
O25 Mo7 O23 103.9(2) . . ?
O25 Mo7 O24 103.8(3) . . ?
O25 Mo7 O62 156.0(2) . . ?
O25 Mo7 O27 96.1(2) . . ?
O25 Mo7 O26 83.6(3) . . ?
Mo15 O46 Mo13 115.6(2) . . ?
O3 Mo1 O41 83.32(18) . . ?
O3 Mo1 O42 76.93(18) . . ?
O40 Mo1 O3 149.53(19) . . ?
O40 Mo1 O41 72.71(17) . . ?
O40 Mo1 O42 79.62(18) . . ?
O42 Mo1 O41 77.29(15) . . ?
O1 Mo1 O3 96.6(2) . . ?
O1 Mo1 O41 84.5(2) . . ?
O1 Mo1 O40 99.5(2) . . ?
O1 Mo1 O42 161.2(2) . . ?
O2 Mo1 O3 100.7(2) . . ?
O2 Mo1 O41 169.2(2) . . ?
O2 Mo1 O40 100.0(2) . . ?
O2 Mo1 O42 93.8(2) . . ?
O2 Mo1 O1 104.8(2) . . ?
O44 Mo13 O47 81.73(16) . . ?
O44 Mo13 O51 69.73(17) . . ?
O46 Mo13 O47 74.16(16) . . ?
O46 Mo13 O44 152.84(17) . . ?
O46 Mo13 O51 90.98(17) . . ?
O51 Mo13 O47 72.76(15) . . ?
O42 Mo13 O47 90.22(18) . . ?
O42 Mo13 O44 90.10(19) . . ?
O42 Mo13 O46 102.1(2) . . ?
O42 Mo13 O51 154.95(18) . . ?
O45 Mo13 O47 163.20(19) . . ?
O45 Mo13 O44 102.9(2) . . ?
O45 Mo13 O46 97.1(2) . . ?
O45 Mo13 O51 93.46(19) . . ?
O45 Mo13 O42 105.8(2) . . ?
Mo8 O31 Mo9 156.5(3) . . ?
O23 Mo6 O64 78.37(18) . . ?
O23 Mo6 O19 81.05(19) . . ?
O23 Mo6 O20 149.08(19) . . ?
O22 Mo6 O23 102.9(2) . . ?
O22 Mo6 O64 89.1(2) . . ?
O22 Mo6 O19 165.2(2) . . ?
O22 Mo6 O21 104.5(3) . . ?
O22 Mo6 O20 98.8(2) . . ?
O64 Mo6 O19 77.67(16) . . ?
O21 Mo6 O23 98.4(2) . . ?
O21 Mo6 O64 166.5(2) . . ?
O21 Mo6 O19 88.9(2) . . ?
O21 Mo6 O20 97.2(2) . . ?
O20 Mo6 O64 80.21(19) . . ?
O20 Mo6 O19 72.76(19) . . ?
Mo2 O3 Mo1 156.5(3) . . ?
O7 Mo3 O9 79.61(19) . . ?
O10 Mo3 O7 95.3(2) . . ?
O10 Mo3 O12 97.6(3) . . ?
O10 Mo3 O8 102.3(3) . . ?
O10 Mo3 O11 102.6(3) . . ?
O10 Mo3 O9 174.3(3) . . ?
O12 Mo3 O7 67.07(17) . . ?
O12 Mo3 O9 78.0(2) . . ?
O8 Mo3 O7 87.8(2) . . ?
O8 Mo3 O12 149.3(2) . . ?
O8 Mo3 O9 80.3(2) . . ?
O11 Mo3 O7 155.4(2) . . ?
O11 Mo3 O12 93.6(2) . . ?
O11 Mo3 O8 104.4(2) . . ?
O11 Mo3 O9 81.5(3) . . ?
O16 Mo5 O19 82.5(2) . . ?
O16 Mo5 O63 78.5(2) . . ?
O16 Mo5 O20 148.8(2) . . ?
O63 Mo5 O19 75.87(16) . . ?
O20 Mo5 O19 72.31(18) . . ?
O20 Mo5 O63 77.75(19) . . ?
O18 Mo5 O16 98.6(3) . . ?
O18 Mo5 O19 88.2(2) . . ?
O18 Mo5 O63 164.0(2) . . ?
O18 Mo5 O20 98.6(2) . . ?
O17 Mo5 O16 101.8(3) . . ?
O17 Mo5 O19 166.1(3) . . ?
O17 Mo5 O63 91.9(2) . . ?
O17 Mo5 O20 98.9(3) . . ?
O17 Mo5 O18 104.0(3) . . ?
O31 Mo9 O4 78.2(2) . 5_565 ?
O31 Mo9 O8 155.1(2) . 5_565 ?
O31 Mo9 O34 82.38(19) . . ?
O4 Mo9 O34 73.67(19) 5_565 . ?
O8 Mo9 O4 81.52(19) 5_565 5_565 ?
O8 Mo9 O34 78.20(19) 5_565 . ?
O32 Mo9 O31 97.5(2) . . ?
O32 Mo9 O4 163.3(3) . 5_565 ?
O32 Mo9 O8 97.8(2) . 5_565 ?
O32 Mo9 O34 89.8(3) . . ?
O33 Mo9 O31 96.8(2) . . ?
O33 Mo9 O4 92.5(3) . 5_565 ?
O33 Mo9 O8 98.3(2) . 5_565 ?
O33 Mo9 O34 166.0(3) . . ?
O33 Mo9 O32 104.1(3) . . ?
Mo4 O16 Mo5 156.3(3) . . ?
O31 Mo8 O56 86.15(19) . . ?
O31 Mo8 O27 146.9(2) . . ?
O31 Mo8 O30 79.1(2) . . ?
O56 Mo8 O30 78.7(2) . . ?
O27 Mo8 O56 66.83(17) . . ?
O27 Mo8 O30 77.2(2) . . ?
O28 Mo8 O31 104.0(2) . . ?
O28 Mo8 O56 156.0(3) . . ?
O28 Mo8 O27 95.2(2) . . ?
O28 Mo8 O30 81.9(3) . . ?
O29 Mo8 O31 103.3(3) . . ?
O29 Mo8 O56 94.9(2) . . ?
O29 Mo8 O27 97.8(2) . . ?
O29 Mo8 O30 173.1(3) . . ?
O29 Mo8 O28 103.5(4) . . ?
O58 Mo4 O13 76.5(2) . . ?
O16 Mo4 O58 85.3(2) . . ?
O16 Mo4 O12 148.9(2) . . ?
O16 Mo4 O13 78.3(3) . . ?
O12 Mo4 O58 68.11(17) . . ?
O12 Mo4 O13 80.0(2) . . ?
O14 Mo4 O58 94.6(2) . . ?
O14 Mo4 O16 100.5(3) . . ?
O14 Mo4 O12 97.5(2) . . ?
O14 Mo4 O15 103.4(3) . . ?
O14 Mo4 O13 171.0(3) . . ?
O15 Mo4 O58 157.5(3) . . ?
O15 Mo4 O16 104.3(3) . . ?
O15 Mo4 O12 95.8(2) . . ?
O15 Mo4 O13 85.4(3) . . ?
Mo15 O49 Mo18 141.5(2) . . ?
Mo15 O49 Mo17 111.50(19) . . ?
Mo17 O49 Mo18 106.58(19) . . ?
Mo16 O64 Mo6 153.3(2) . . ?
Mo1 O41 Mo10 86.35(14) . . ?
Mo14 O60 Mo16 111.3(2) . . ?
Mo14 O60 Mo12 111.73(19) . . ?
Mo12 O60 Mo16 90.68(15) . . ?
Mo14 O52 Mo11 108.8(2) . . ?
Mo15 O53 Mo14 101.48(16) . . ?
Mo16 O53 Mo14 100.92(16) . . ?
Mo16 O53 Mo15 142.5(2) . . ?
Mo17 O53 Mo14 98.32(16) . . ?
Mo17 O53 Mo15 103.73(18) . . ?
Mo17 O53 Mo16 102.35(17) . . ?
Mo16 O59 Mo12 115.4(2) . . ?
Mo11 O51 Mo14 98.56(16) . . ?
Mo11 O51 Mo12 102.19(18) . . ?
Mo11 O51 Mo13 104.58(18) . . ?
Mo12 O51 Mo14 100.68(16) . . ?
Mo13 O51 Mo14 100.67(17) . . ?
Mo13 O51 Mo12 142.6(2) . . ?
Mo1 O40 Mo10 123.4(2) . . ?
Mo15 O43 Mo10 154.1(2) . . ?
Mo16 O62 Mo17 110.72(19) . . ?
Mo16 O62 Mo7 140.4(2) . . ?
Mo17 O62 Mo7 107.55(19) . . ?
Mo6 O19 Mo5 89.31(16) . . ?
Mo18 O56 Mo8 133.2(2) . . ?
Mo17 O56 Mo18 111.7(2) . . ?
Mo17 O56 Mo8 109.60(19) . . ?
Mo13 O42 Mo1 154.5(2) . . ?
Mo12 O63 Mo5 153.2(3) . . ?
Mo2 O4 Mo9 155.3(3) . 5_565 ?
Mo17 O27 Mo7 112.4(2) . . ?
Mo17 O27 Mo8 111.6(2) . . ?
Mo7 O27 Mo8 134.8(2) . . ?
Mo11 O12 Mo3 111.1(2) . . ?
Mo11 O12 Mo4 112.2(2) . . ?
Mo4 O12 Mo3 134.8(2) . . ?
Mo3 O8 Mo9 156.5(3) . 5_565 ?
Mo18 O37 Mo10 157.0(3) . . ?
Mo6 O20 Mo5 120.0(3) . . ?
Mo18 O34 Mo9 153.4(3) . . ?

_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 0.000 -0.070 0.250 181.1 171.8 ?
2 0.000 0.070 0.750 181.1 172.2 ?
3 0.250 0.250 0.000 152.8 96.0 ?
4 0.250 0.750 0.500 152.8 96.0 ?
5 0.500 0.430 0.250 181.1 171.8 ?
6 0.500 0.570 0.750 181.1 172.2 ?
7 0.750 0.250 0.500 152.8 96.0 ?
8 0.750 0.750 0.000 152.8 96.0 ?

_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_DCPOM02
_database_code_depnum_ccdc_archive 'CCDC 1916374'
loop_
_audit_author_name
_audit_author_address
'Dimuthu Chanaka Senevirathna'
;Monash University 
Australia
;
_audit_update_record             
;
2019-09-08 deposited with the CCDC.	2019-09-25 downloaded from the CCDC.
;
_audit_creation_date             2019-08-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H54 Bi O8 S8, 2(Mo4 O13), H2 O, N H4'
_chemical_formula_sum            'C16 H54 Bi Mo8 N O35 S8'
_chemical_formula_weight         2053.72
_chemical_melting_point          ?

# start Validation Reply Form
_vrf_PLAT430_DCPOM02             
;
PROBLEM: Short Inter D...A Contact  O28      ..N1       .       2.86 Ang. 
RESPONSE: This alert is due to the non-assignment of the H atoms on the 
lattice ammonium molecule - see cif for further details.
;
_vrf_PLAT043_DCPOM02             
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..       4.17 Check 
RESPONSE: Hydrogen atoms of latice ammonium molecules were not located 
in the difference fourier map. See Cif for further details
;
_vrf_PLAT041_DCPOM02             
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check 
RESPONSE: Hydrogen atoms of latice ammonium molecules were not located 
in the difference fourier map. See Cif for further details
;
# end Validation Reply Form
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'
Bi Bi -4.1077 10.2566 '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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.6976(7)
_cell_length_b                   23.1883(13)
_cell_length_c                   20.2723(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.973(3)
_cell_angle_gamma                90
_cell_volume                     5358.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    65486
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.070
_cell_measurement_theta_min      2.419
_shelx_estimated_absorpt_T_max   0.456
_shelx_estimated_absorpt_T_min   0.273
_exptl_absorpt_coefficient_mu    5.481
_exptl_absorpt_correction_T_max  0.456
_exptl_absorpt_correction_T_min  0.273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3920
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            65486
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.070
_diffrn_reflns_theta_min         2.419
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9796
_reflns_number_total             12914
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         12914
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.021
_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)+(0.0178P)²+5.6404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0689
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Restrained distances
 O35-H35B \\sim O35-H35A
 with sigma of 0.02
3. Others
 Sof(H8BD)=Sof(H8BE)=Sof(H8BF)=Sof(H7BD)=Sof(H7BE)=Sof(H7BF)=Sof(S4)=1-FVAR(1)
 Sof(S4')=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=FVAR(1)
4.a Free rotating group:
 O35(H35A)
4.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C3(H3A,H3B,H3C), C2(H2A,H2B,H2C),
 C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C4(H4A,H4B,H4C), C8(H8AA,H8AB,H8AC),
 C8(H8BD,H8BE,H8BF), C11(H11A,H11B,H11C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C),
 C7(H7AA,H7AB,H7AC), C7(H7BD,H7BE,H7BF), C14(H14A,H14B,H14C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Bi1 Bi 0.01331(2) 0.26260(2) 0.73189(2) 0.00988(5) Uani 1 1 d . . . . .
S6 S 0.30841(11) 0.23981(7) 0.70348(7) 0.0148(3) Uani 1 1 d . . . . .
S3 S -0.06541(12) 0.37265(6) 0.83225(7) 0.0156(3) Uani 1 1 d . . . . .
S1 S -0.26333(11) 0.26740(6) 0.63155(7) 0.0145(3) Uani 1 1 d . . . . .
S8 S 0.00210(11) 0.15518(6) 0.60562(7) 0.0137(3) Uani 1 1 d . . . . .
S7 S 0.10711(12) 0.37623(7) 0.62455(8) 0.0192(3) Uani 1 1 d . . . . .
S4' S 0.26949(13) 0.27104(7) 0.86054(8) 0.0163(5) Uani 0.893(4) 1 d . . P A 1
S2 S -0.17563(12) 0.20463(7) 0.83363(7) 0.0163(3) Uani 1 1 d . . . . .
O4 O 0.1362(3) 0.26263(18) 0.84874(18) 0.0183(9) Uani 1 1 d . . . . .
O8 O -0.0440(3) 0.21346(17) 0.62427(19) 0.0184(9) Uani 1 1 d . . . . .
O6 O 0.1971(3) 0.21705(17) 0.71993(19) 0.0168(9) Uani 1 1 d . . . . .
O1 O -0.1596(3) 0.30651(17) 0.66035(18) 0.0152(9) Uani 1 1 d . . . . .
Mo7 Mo -0.76346(4) 0.52822(2) 0.56098(2) 0.00996(10) Uani 1 1 d . . . . .
Mo5 Mo -0.38535(4) 0.47778(2) 0.56780(2) 0.00763(9) Uani 1 1 d . . . . .
Mo6 Mo -0.62804(4) 0.40867(2) 0.54496(2) 0.00910(10) Uani 1 1 d . . . . .
Mo8 Mo -0.51365(4) 0.59709(2) 0.58487(2) 0.00966(10) Uani 1 1 d . . . . .
O27 O -0.6801(3) 0.59955(16) 0.56346(18) 0.0130(8) Uani 1 1 d . . . . .
O24 O -0.3702(3) 0.56121(16) 0.56531(17) 0.0091(8) Uani 1 1 d . . . . .
O33 O -0.4643(3) 0.40681(15) 0.53213(17) 0.0088(8) Uani 1 1 d . . . . .
O32 O -0.5948(3) 0.40118(17) 0.63024(18) 0.0142(8) Uani 1 1 d . . . . .
O25 O -0.4865(3) 0.57969(17) 0.66848(18) 0.0154(8) Uani 1 1 d . . . . .
O34 O -0.5637(3) 0.50345(15) 0.54930(16) 0.0072(7) Uani 1 1 d . . . . .
O23 O -0.3626(3) 0.46587(16) 0.65215(17) 0.0109(8) Uani 1 1 d . . . . .
O31 O -0.6773(3) 0.34326(17) 0.51465(18) 0.0155(8) Uani 1 1 d . . . . .
O22 O -0.2521(3) 0.46192(16) 0.54744(17) 0.0113(8) Uani 1 1 d . . . . .
O3 O -0.0002(3) 0.35760(16) 0.77799(18) 0.0149(8) Uani 1 1 d . . . . .
O2 O -0.1541(3) 0.24992(16) 0.78332(19) 0.0162(9) Uani 1 1 d . . . . .
O5 O 0.0181(3) 0.16022(17) 0.76687(18) 0.0159(9) Uani 1 1 d . . . . .
O29 O -0.9059(3) 0.54867(17) 0.54250(18) 0.0166(9) Uani 1 1 d . . . . .
O28 O -0.7327(3) 0.51451(17) 0.64635(18) 0.0155(9) Uani 1 1 d . . . . .
C12 C 0.2880(5) 0.2326(3) 0.6149(3) 0.0191(13) Uani 1 1 d . . . . .
H12A H 0.265996 0.192696 0.601799 0.029 Uiso 1 1 calc GR . . . .
H12B H 0.361035 0.242278 0.601477 0.029 Uiso 1 1 calc GR . . . .
H12C H 0.225480 0.258670 0.592311 0.029 Uiso 1 1 calc GR . . . .
C16 C -0.1091(5) 0.1053(3) 0.6126(3) 0.0224(14) Uani 1 1 d . . . . .
H16A H -0.108245 0.099009 0.660487 0.034 Uiso 1 1 calc GR . . . .
H16B H -0.094896 0.068705 0.591690 0.034 Uiso 1 1 calc GR . . . .
H16C H -0.185612 0.120717 0.589451 0.034 Uiso 1 1 calc GR . . . .
C3 C -0.2536(5) 0.1489(3) 0.7827(3) 0.0192(13) Uani 1 1 d . . . . .
H3A H -0.314042 0.165840 0.746516 0.029 Uiso 1 1 calc GR . . . .
H3B H -0.290794 0.123765 0.810722 0.029 Uiso 1 1 calc GR . . . .
H3C H -0.199157 0.126193 0.762851 0.029 Uiso 1 1 calc GR . . . .
C2 C -0.3847(4) 0.3037(3) 0.6510(3) 0.0195(13) Uani 1 1 d . . . . .
H2A H -0.380560 0.301024 0.699676 0.029 Uiso 1 1 calc GR . . . .
H2B H -0.457607 0.285856 0.626025 0.029 Uiso 1 1 calc GR . . . .
H2C H -0.383178 0.344341 0.637898 0.029 Uiso 1 1 calc GR . . . .
C1 C -0.2942(5) 0.2813(3) 0.5430(3) 0.0227(14) Uani 1 1 d . . . . .
H1A H -0.298630 0.323019 0.535199 0.034 Uiso 1 1 calc GR . . . .
H1B H -0.369361 0.263539 0.521429 0.034 Uiso 1 1 calc GR . . . .
H1C H -0.231769 0.264963 0.523650 0.034 Uiso 1 1 calc GR . . . .
C15 C -0.0253(5) 0.1593(3) 0.5156(3) 0.0238(14) Uani 1 1 d . . . . .
H15A H -0.106530 0.171517 0.497551 0.036 Uiso 1 1 calc GR . . . .
H15B H -0.012915 0.121257 0.497194 0.036 Uiso 1 1 calc GR . . . .
H15C H 0.028340 0.187225 0.502463 0.036 Uiso 1 1 calc GR . . . .
C4 C -0.2920(5) 0.2343(3) 0.8650(3) 0.0255(14) Uani 1 1 d . . . . .
H4A H -0.263938 0.268264 0.892711 0.038 Uiso 1 1 calc GR . . . .
H4B H -0.320875 0.205509 0.892698 0.038 Uiso 1 1 calc GR . . . .
H4C H -0.355759 0.245621 0.827008 0.038 Uiso 1 1 calc GR . . . .
C8 C 0.2886(5) 0.3411(3) 0.8322(3) 0.0232(14) Uani 1 1 d . . . . .
H8AA H 0.259333 0.343028 0.783031 0.035 Uiso 0.893(4) 1 calc GR . P A 1
H8AB H 0.372103 0.351092 0.843746 0.035 Uiso 0.893(4) 1 calc GR . P A 1
H8AC H 0.244881 0.368458 0.854095 0.035 Uiso 0.893(4) 1 calc GR . P A 1
H8BD H 0.329168 0.310584 0.813123 0.035 Uiso 0.107(4) 1 calc GR . P A 2
H8BE H 0.346404 0.367674 0.858640 0.035 Uiso 0.107(4) 1 calc GR . P A 2
H8BF H 0.236837 0.362334 0.795469 0.035 Uiso 0.107(4) 1 calc GR . P A 2
C11 C 0.4095(5) 0.1832(3) 0.7290(3) 0.0250(15) Uani 1 1 d . . . . .
H11A H 0.426100 0.179358 0.778368 0.038 Uiso 1 1 calc GR . . . .
H11B H 0.482385 0.191756 0.714743 0.038 Uiso 1 1 calc GR . . . .
H11C H 0.376116 0.147079 0.708029 0.038 Uiso 1 1 calc GR . . . .
C5 C -0.2022(5) 0.3993(3) 0.7868(3) 0.0266(16) Uani 1 1 d . . . . .
H5A H -0.189132 0.429247 0.755111 0.040 Uiso 1 1 calc GR . . . .
H5B H -0.245401 0.415750 0.818479 0.040 Uiso 1 1 calc GR . . . .
H5C H -0.247741 0.367734 0.761487 0.040 Uiso 1 1 calc GR . . . .
C6 C -0.0005(5) 0.4382(3) 0.8659(3) 0.0259(15) Uani 1 1 d . . . . .
H6A H 0.080792 0.431124 0.890004 0.039 Uiso 1 1 calc GR . . . .
H6B H -0.044668 0.454216 0.897364 0.039 Uiso 1 1 calc GR . . . .
H6C H -0.001447 0.465633 0.828999 0.039 Uiso 1 1 calc GR . . . .
H13A H -0.078(6) 0.401(3) 0.640(3) 0.039 Uiso 1 1 d R . . . .
H13B H -0.012(5) 0.449(3) 0.604(3) 0.039 Uiso 1 1 d R . . . .
H13C H 0.016(5) 0.437(3) 0.683(3) 0.039 Uiso 1 1 d R . . . .
C7 C 0.3152(6) 0.2822(3) 0.9487(3) 0.0310(17) Uani 1 1 d . . . . .
H7AA H 0.268133 0.312997 0.962458 0.046 Uiso 0.893(4) 1 calc GR . P A 1
H7AB H 0.398157 0.293198 0.959974 0.046 Uiso 0.893(4) 1 calc GR . P A 1
H7AC H 0.304562 0.246512 0.972558 0.046 Uiso 0.893(4) 1 calc GR . P A 1
H7BD H 0.285650 0.250461 0.972168 0.046 Uiso 0.107(4) 1 calc GR . P A 2
H7BE H 0.346256 0.312705 0.981205 0.046 Uiso 0.107(4) 1 calc GR . P A 2
H7BF H 0.377687 0.267885 0.927908 0.046 Uiso 0.107(4) 1 calc GR . P A 2
C14 C 0.0314(6) 0.3451(3) 0.5470(3) 0.0349(18) Uani 1 1 d . . . . .
H14A H -0.033425 0.321336 0.554930 0.052 Uiso 1 1 calc GR . . . .
H14B H 0.085627 0.321014 0.528515 0.052 Uiso 1 1 calc GR . . . .
H14C H 0.000346 0.375781 0.514664 0.052 Uiso 1 1 calc GR . . . .
O7 O 0.1195(3) 0.32663(17) 0.67500(18) 0.0151(9) Uani 1 1 d . . . . .
Mo1 Mo 0.61345(4) 0.40899(2) 0.94311(2) 0.00848(10) Uani 1 1 d . . . . .
Mo3 Mo 0.49793(4) 0.59996(2) 0.91632(2) 0.00930(10) Uani 1 1 d . . . . .
O20 O 0.4568(3) 0.40792(15) 0.96651(17) 0.0096(8) Uani 1 1 d . . . . .
O15 O 0.4554(3) 0.58315(17) 0.83287(17) 0.0139(8) Uani 1 1 d . . . . .
O21 O 0.5531(3) 0.50460(16) 0.94585(17) 0.0103(8) Uani 1 1 d . . . . .
O9 O 0.5623(3) 0.40256(16) 0.85741(17) 0.0118(8) Uani 1 1 d . . . . .
O11 O 0.7542(3) 0.44967(16) 0.94746(17) 0.0108(8) Uani 1 1 d . . . . .
O14 O 0.6630(3) 0.60214(15) 0.92810(17) 0.0107(8) Uani 1 1 d . . . . .
O16 O 0.4667(3) 0.67149(17) 0.92067(18) 0.0146(8) Uani 1 1 d . . . . .
O10 O 0.6659(3) 0.34278(16) 0.96951(18) 0.0142(8) Uani 1 1 d . . . . .
Mo4 Mo 0.73978(4) 0.53005(2) 0.92090(2) 0.01045(10) Uani 1 1 d . . . . .
O30 O -0.7704(3) 0.45022(16) 0.53016(17) 0.0103(8) Uani 1 1 d . . . . .
O26 O -0.4811(3) 0.66838(16) 0.58401(18) 0.0150(8) Uani 1 1 d . . . . .
O12 O 0.6909(3) 0.52004(17) 0.83600(18) 0.0152(8) Uani 1 1 d . . . . .
O13 O 0.8819(3) 0.54966(17) 0.93106(19) 0.0178(9) Uani 1 1 d . . . . .
Mo2 Mo 0.37598(4) 0.48006(2) 0.93811(2) 0.00788(10) Uani 1 1 d . . . . .
O17 O 0.3640(3) 0.56330(15) 0.94585(17) 0.0087(8) Uani 1 1 d . . . . .
O18 O 0.3370(3) 0.47165(17) 0.85302(17) 0.0136(8) Uani 1 1 d . . . . .
O19 O 0.2494(3) 0.46378(16) 0.96641(17) 0.0121(8) Uani 1 1 d . . . . .
S5 S 0.12900(11) 0.13345(6) 0.81100(7) 0.0137(3) Uani 1 1 d . . . . .
C9 C 0.0783(5) 0.0990(3) 0.8770(3) 0.0316(17) Uani 1 1 d . . . . .
H9A H 0.063319 0.127987 0.909208 0.047 Uiso 1 1 calc GR . . . .
H9B H 0.137963 0.071801 0.900444 0.047 Uiso 1 1 calc GR . . . .
H9C H 0.005609 0.078049 0.857960 0.047 Uiso 1 1 calc GR . . . .
C10 C 0.1545(6) 0.0713(3) 0.7658(3) 0.0284(16) Uani 1 1 d . . . . .
H10A H 0.083769 0.047339 0.756081 0.043 Uiso 1 1 calc GR . . . .
H10B H 0.219799 0.049281 0.793101 0.043 Uiso 1 1 calc GR . . . .
H10C H 0.174224 0.082927 0.723213 0.043 Uiso 1 1 calc GR . . . .
C13 C -0.0054(6) 0.4226(3) 0.6384(4) 0.0260(15) Uani 1 1 d . . . . .
O35 O 0.4770(4) 0.4825(2) 0.7465(2) 0.0296(11) Uani 1 1 d D . . . .
H35A H 0.409604 0.477086 0.720824 0.044 Uiso 1 1 d DG . . . .
H35B H 0.540(4) 0.494(4) 0.736(4) 0.08(3) Uiso 1 1 d D . . . .
S4 S 0.2022(12) 0.3094(7) 0.8866(7) 0.022(4) Uiso 0.107(4) 1 d . . P A 2
N1 N 0.1404(4) 0.5164(3) 0.7514(3) 0.0337(15) Uani 1 1 d . . . . .


_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
Bi1 O4 2.480(4) . ?
Bi1 O8 2.419(4) . ?
Bi1 O6 2.455(4) . ?
Bi1 O1 2.432(3) . ?
Bi1 O3 2.412(4) . ?
Bi1 O2 2.434(4) . ?
Bi1 O5 2.475(4) . ?
Bi1 O7 2.392(4) . ?
S6 O6 1.510(4) . ?
S6 C12 1.765(5) . ?
S6 C11 1.765(6) . ?
S3 O3 1.513(4) . ?
S3 C5 1.769(6) . ?
S3 C6 1.767(6) . ?
S1 O1 1.523(4) . ?
S1 C2 1.769(6) . ?
S1 C1 1.779(6) . ?
S8 O8 1.533(4) . ?
S8 C16 1.769(6) . ?
S8 C15 1.784(6) . ?
S7 C14 1.776(6) . ?
S7 O7 1.524(4) . ?
S7 C13 1.771(7) . ?
S4' O4 1.536(4) . ?
S4' C8 1.755(6) . ?
S4' C7 1.765(6) . ?
S2 O2 1.524(4) . ?
S2 C3 1.774(6) . ?
S2 C4 1.766(6) . ?
O4 S4 1.449(15) . ?
Mo7 O27 1.915(4) . ?
Mo7 O34 2.469(3) . ?
Mo7 O22 2.257(3) 3_466 ?
Mo7 O29 1.691(3) . ?
Mo7 O28 1.717(4) . ?
Mo7 O30 1.909(4) . ?
Mo5 O24 1.945(4) . ?
Mo5 O33 1.945(3) . ?
Mo5 O34 2.355(3) 3_466 ?
Mo5 O34 2.120(3) . ?
Mo5 O23 1.693(3) . ?
Mo5 O22 1.739(3) . ?
Mo6 O24 2.338(3) 3_466 ?
Mo6 O33 1.991(3) . ?
Mo6 O32 1.694(4) . ?
Mo6 O34 2.318(4) . ?
Mo6 O31 1.688(4) . ?
Mo6 O30 1.888(3) . ?
Mo8 O27 1.898(3) . ?
Mo8 O24 1.991(3) . ?
Mo8 O33 2.329(3) 3_466 ?
Mo8 O25 1.701(4) . ?
Mo8 O34 2.321(4) . ?
Mo8 O26 1.697(4) . ?
O5 S5 1.532(4) . ?
C8 S4 1.810(16) . ?
C7 S4 1.727(15) . ?
Mo1 O20 1.994(3) . ?
Mo1 O21 2.331(4) . ?
Mo1 O9 1.712(3) . ?
Mo1 O11 1.883(3) . ?
Mo1 O10 1.695(4) . ?
Mo1 O17 2.299(3) 3_667 ?
Mo3 O20 2.322(3) 3_667 ?
Mo3 O15 1.698(3) . ?
Mo3 O21 2.343(4) . ?
Mo3 O14 1.892(3) . ?
Mo3 O16 1.705(4) . ?
Mo3 O17 1.990(3) . ?
O20 Mo2 1.944(3) . ?
O21 Mo4 2.422(3) . ?
O21 Mo2 2.339(3) 3_667 ?
O21 Mo2 2.121(3) . ?
O11 Mo4 1.937(4) . ?
O14 Mo4 1.919(4) . ?
Mo4 O12 1.703(4) . ?
Mo4 O13 1.691(4) . ?
Mo4 O19 2.264(4) 3_667 ?
Mo2 O17 1.944(4) . ?
Mo2 O18 1.694(3) . ?
Mo2 O19 1.745(4) . ?
S5 C9 1.772(6) . ?
S5 C10 1.768(6) . ?

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
O8 Bi1 O4 147.73(13) . . ?
O8 Bi1 O6 77.27(12) . . ?
O8 Bi1 O1 68.55(13) . . ?
O8 Bi1 O2 104.06(13) . . ?
O8 Bi1 O5 77.90(13) . . ?
O6 Bi1 O4 76.21(13) . . ?
O6 Bi1 O5 69.61(12) . . ?
O1 Bi1 O4 142.74(13) . . ?
O1 Bi1 O6 138.63(12) . . ?
O1 Bi1 O2 70.41(13) . . ?
O1 Bi1 O5 122.34(12) . . ?
O3 Bi1 O4 72.78(13) . . ?
O3 Bi1 O8 138.66(13) . . ?
O3 Bi1 O6 124.47(13) . . ?
O3 Bi1 O1 74.38(12) . . ?
O3 Bi1 O2 79.37(13) . . ?
O3 Bi1 O5 139.85(13) . . ?
O2 Bi1 O4 86.59(12) . . ?
O2 Bi1 O6 142.81(13) . . ?
O2 Bi1 O5 74.34(12) . . ?
O5 Bi1 O4 75.85(13) . . ?
O7 Bi1 O4 102.00(12) . . ?
O7 Bi1 O8 85.77(13) . . ?
O7 Bi1 O6 70.02(13) . . ?
O7 Bi1 O1 84.55(12) . . ?
O7 Bi1 O3 72.91(13) . . ?
O7 Bi1 O2 146.77(13) . . ?
O7 Bi1 O5 138.83(12) . . ?
O6 S6 C12 105.3(2) . . ?
O6 S6 C11 103.3(3) . . ?
C11 S6 C12 99.0(3) . . ?
O3 S3 C5 104.3(3) . . ?
O3 S3 C6 103.6(3) . . ?
C6 S3 C5 99.2(3) . . ?
O1 S1 C2 104.0(3) . . ?
O1 S1 C1 104.1(3) . . ?
C2 S1 C1 98.4(3) . . ?
O8 S8 C16 104.5(3) . . ?
O8 S8 C15 102.3(3) . . ?
C16 S8 C15 98.6(3) . . ?
O7 S7 C14 104.0(3) . . ?
O7 S7 C13 108.3(3) . . ?
C13 S7 C14 98.4(3) . . ?
O4 S4' C8 105.4(3) . . ?
O4 S4' C7 104.0(3) . . ?
C8 S4' C7 99.4(3) . . ?
O2 S2 C3 104.7(3) . . ?
O2 S2 C4 103.2(3) . . ?
C4 S2 C3 99.0(3) . . ?
S4' O4 Bi1 120.0(2) . . ?
S4 O4 Bi1 129.2(6) . . ?
S8 O8 Bi1 126.6(2) . . ?
S6 O6 Bi1 133.5(2) . . ?
S1 O1 Bi1 117.6(2) . . ?
O27 Mo7 O34 73.51(13) . . ?
O27 Mo7 O22 77.66(14) . 3_466 ?
O22 Mo7 O34 69.23(11) 3_466 . ?
O29 Mo7 O27 103.53(17) . . ?
O29 Mo7 O34 161.89(15) . . ?
O29 Mo7 O22 92.66(15) . 3_466 ?
O29 Mo7 O28 104.36(18) . . ?
O29 Mo7 O30 103.06(17) . . ?
O28 Mo7 O27 98.24(17) . . ?
O28 Mo7 O34 93.74(14) . . ?
O28 Mo7 O22 162.97(15) . 3_466 ?
O28 Mo7 O30 97.96(16) . . ?
O30 Mo7 O27 144.17(15) . . ?
O30 Mo7 O34 73.72(13) . . ?
O30 Mo7 O22 77.53(14) . 3_466 ?
O24 Mo5 O33 150.52(14) . . ?
O24 Mo5 O34 78.10(13) . 3_466 ?
O24 Mo5 O34 78.92(13) . . ?
O33 Mo5 O34 77.88(13) . 3_466 ?
O33 Mo5 O34 78.80(14) . . ?
O34 Mo5 O34 75.72(14) . 3_466 ?
O23 Mo5 O24 101.18(16) . . ?
O23 Mo5 O33 101.03(16) . . ?
O23 Mo5 O34 174.33(14) . 3_466 ?
O23 Mo5 O34 98.60(15) . . ?
O23 Mo5 O22 105.04(16) . . ?
O22 Mo5 O24 96.45(16) . . ?
O22 Mo5 O33 96.25(16) . . ?
O22 Mo5 O34 80.64(14) . 3_466 ?
O22 Mo5 O34 156.36(14) . . ?
O33 Mo6 O24 71.56(12) . 3_466 ?
O33 Mo6 O34 73.25(13) . . ?
O32 Mo6 O24 163.22(15) . 3_466 ?
O32 Mo6 O33 97.11(15) . . ?
O32 Mo6 O34 93.45(15) . . ?
O32 Mo6 O30 101.94(16) . . ?
O34 Mo6 O24 71.70(12) . 3_466 ?
O31 Mo6 O24 89.50(15) . 3_466 ?
O31 Mo6 O33 101.11(16) . . ?
O31 Mo6 O32 105.12(18) . . ?
O31 Mo6 O34 161.21(15) . . ?
O31 Mo6 O30 100.60(16) . . ?
O30 Mo6 O24 82.96(13) . 3_466 ?
O30 Mo6 O33 146.12(15) . . ?
O30 Mo6 O34 77.85(14) . . ?
O27 Mo8 O24 146.52(15) . . ?
O27 Mo8 O33 83.96(13) . 3_466 ?
O27 Mo8 O34 77.46(14) . . ?
O24 Mo8 O33 71.74(12) . 3_466 ?
O24 Mo8 O34 73.28(13) . . ?
O25 Mo8 O27 100.80(16) . . ?
O25 Mo8 O24 97.01(16) . . ?
O25 Mo8 O33 163.42(16) . 3_466 ?
O25 Mo8 O34 93.74(15) . . ?
O34 Mo8 O33 71.63(12) . 3_466 ?
O26 Mo8 O27 100.92(16) . . ?
O26 Mo8 O24 101.76(16) . . ?
O26 Mo8 O33 90.07(15) . 3_466 ?
O26 Mo8 O25 104.43(18) . . ?
O26 Mo8 O34 161.69(15) . . ?
Mo8 O27 Mo7 118.04(19) . . ?
Mo5 O24 Mo6 109.93(15) . 3_466 ?
Mo5 O24 Mo8 108.95(16) . . ?
Mo8 O24 Mo6 103.81(14) . 3_466 ?
Mo5 O33 Mo6 108.87(16) . . ?
Mo5 O33 Mo8 110.26(16) . 3_466 ?
Mo6 O33 Mo8 104.12(13) . 3_466 ?
Mo5 O34 Mo7 91.31(11) 3_466 . ?
Mo5 O34 Mo7 164.41(16) . . ?
Mo5 O34 Mo5 104.27(14) . 3_466 ?
Mo5 O34 Mo6 92.22(13) . . ?
Mo5 O34 Mo8 92.19(12) . . ?
Mo6 O34 Mo7 85.29(11) . . ?
Mo6 O34 Mo5 97.50(12) . 3_466 ?
Mo6 O34 Mo8 162.87(16) . . ?
Mo8 O34 Mo7 86.03(11) . . ?
Mo8 O34 Mo5 97.43(13) . 3_466 ?
Mo5 O22 Mo7 118.82(16) . 3_466 ?
S3 O3 Bi1 125.4(2) . . ?
S2 O2 Bi1 129.8(2) . . ?
S5 O5 Bi1 121.2(2) . . ?
S7 O7 Bi1 144.1(2) . . ?
O20 Mo1 O21 72.95(13) . . ?
O20 Mo1 O17 71.34(13) . 3_667 ?
O9 Mo1 O20 96.31(15) . . ?
O9 Mo1 O21 93.91(15) . . ?
O9 Mo1 O11 101.18(16) . . ?
O9 Mo1 O17 162.79(15) . 3_667 ?
O11 Mo1 O20 146.74(15) . . ?
O11 Mo1 O21 77.79(14) . . ?
O11 Mo1 O17 84.66(14) . 3_667 ?
O10 Mo1 O20 101.55(16) . . ?
O10 Mo1 O21 160.74(15) . . ?
O10 Mo1 O9 105.12(17) . . ?
O10 Mo1 O11 100.86(16) . . ?
O10 Mo1 O17 89.43(15) . 3_667 ?
O17 Mo1 O21 71.31(12) 3_667 . ?
O20 Mo3 O21 71.20(12) 3_667 . ?
O15 Mo3 O20 161.73(16) . 3_667 ?
O15 Mo3 O21 92.30(15) . . ?
O15 Mo3 O14 101.22(16) . . ?
O15 Mo3 O16 104.87(18) . . ?
O15 Mo3 O17 97.30(16) . . ?
O14 Mo3 O20 83.15(13) . 3_667 ?
O14 Mo3 O21 77.17(14) . . ?
O14 Mo3 O17 145.46(14) . . ?
O16 Mo3 O20 91.49(15) . 3_667 ?
O16 Mo3 O21 162.69(15) . . ?
O16 Mo3 O14 101.07(16) . . ?
O16 Mo3 O17 101.99(16) . . ?
O17 Mo3 O20 70.91(13) . 3_667 ?
O17 Mo3 O21 73.17(13) . . ?
Mo1 O20 Mo3 103.50(13) . 3_667 ?
Mo2 O20 Mo1 109.30(17) . . ?
Mo2 O20 Mo3 110.79(16) . 3_667 ?
Mo1 O21 Mo3 163.52(17) . . ?
Mo1 O21 Mo4 86.27(11) . . ?
Mo1 O21 Mo2 97.35(13) . 3_667 ?
Mo3 O21 Mo4 85.78(12) . . ?
Mo2 O21 Mo1 92.23(14) . . ?
Mo2 O21 Mo3 91.47(13) . . ?
Mo2 O21 Mo3 97.38(13) 3_667 . ?
Mo2 O21 Mo4 92.31(11) 3_667 . ?
Mo2 O21 Mo4 164.08(17) . . ?
Mo2 O21 Mo2 103.60(14) . 3_667 ?
Mo1 O11 Mo4 116.63(17) . . ?
Mo3 O14 Mo4 116.69(18) . . ?
O11 Mo4 O21 74.58(13) . . ?
O11 Mo4 O19 78.38(14) . 3_667 ?
O14 Mo4 O21 74.75(14) . . ?
O14 Mo4 O11 146.14(15) . . ?
O14 Mo4 O19 77.83(14) . 3_667 ?
O12 Mo4 O21 93.66(15) . . ?
O12 Mo4 O11 97.95(17) . . ?
O12 Mo4 O14 97.98(16) . . ?
O12 Mo4 O19 163.37(15) . 3_667 ?
O13 Mo4 O21 161.40(15) . . ?
O13 Mo4 O11 101.69(17) . . ?
O13 Mo4 O14 102.76(17) . . ?
O13 Mo4 O12 104.93(18) . . ?
O13 Mo4 O19 91.69(16) . 3_667 ?
O19 Mo4 O21 69.72(12) 3_667 . ?
Mo6 O30 Mo7 117.41(17) . . ?
O20 Mo2 O21 78.11(13) . 3_667 ?
O20 Mo2 O21 78.87(14) . . ?
O20 Mo2 O17 150.42(14) . . ?
O21 Mo2 O21 76.41(14) . 3_667 ?
O17 Mo2 O21 77.50(13) . 3_667 ?
O17 Mo2 O21 79.33(14) . . ?
O18 Mo2 O20 101.79(16) . . ?
O18 Mo2 O21 98.11(15) . . ?
O18 Mo2 O21 174.46(15) . 3_667 ?
O18 Mo2 O17 100.87(16) . . ?
O18 Mo2 O19 104.83(16) . . ?
O19 Mo2 O20 96.22(16) . . ?
O19 Mo2 O21 157.06(15) . . ?
O19 Mo2 O21 80.65(14) . 3_667 ?
O19 Mo2 O17 96.09(16) . . ?
Mo3 O17 Mo1 104.48(14) . 3_667 ?
Mo2 O17 Mo1 111.23(15) . 3_667 ?
Mo2 O17 Mo3 108.90(16) . . ?
Mo2 O19 Mo4 117.31(16) . 3_667 ?
O5 S5 C9 103.9(3) . . ?
O5 S5 C10 104.3(3) . . ?
C10 S5 C9 98.5(3) . . ?
O4 S4 C8 106.6(9) . . ?
O4 S4 C7 110.0(10) . . ?
C7 S4 C8 98.8(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'



