# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1589943'
_audit_update_record             
;
2018-06-09 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CHEMW03_1                   
;
PROBLEM: The ratio of given/expected molecular weight as
calculated from the _atom_site* data lies outside
the range 0.90 <> 1.10 
RESPONSE: It is because the calculated formula does not include the
 solvent molecules, while these solvent molecules must be 
included in the molecular formula in the CIF file, 
resulting in the deviation from chemical formula 
weight and calculated formula weight. 
;

# end Validation Reply Form

_audit_creation_date             2018-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 Mn Mo12 O48 Te2, 18.0[H2O], 5.0[NH4]'
_chemical_formula_sum            'C3 H56 Mn Mo12 N5 O66 Te2'
_chemical_formula_weight         2624.95
_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'
Mn Mn 0.3368 0.7283 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   10.5921(10)
_cell_length_b                   20.293(2)
_cell_length_c                   28.550(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6136.7(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.616
_shelx_estimated_absorpt_T_min   0.302
_exptl_absorpt_coefficient_mu    3.581
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1438 before and 0.0553 after correction. The Ratio of minimum to maximum transmission is 0.4484. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4140
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            36916
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.271
_diffrn_reflns_theta_min         2.051
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6682
_reflns_number_total             7741
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_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-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         7741
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²+14.6671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0628
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_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
Te1 Te 0.32787(3) 0.250000 1.07428(2) 0.01367(7) Uani 1 2 d S T P . .
Te2 Te 0.08384(3) 0.250000 0.95891(2) 0.01642(7) Uani 1 2 d S T P . .
Mo1 Mo 0.32069(3) 0.34301(2) 1.19285(2) 0.01899(7) Uani 1 1 d . . . . .
Mo2 Mo 0.02869(3) 0.33740(2) 1.05275(2) 0.01646(7) Uani 1 1 d . . . . .
Mo3 Mo 0.02955(4) 0.250000 1.15262(2) 0.01818(9) Uani 1 2 d S T P . .
Mo4 Mo 0.34951(3) 0.42285(2) 1.09359(2) 0.01853(7) Uani 1 1 d . . . . .
Mo5 Mo 0.44086(4) 0.250000 0.92082(2) 0.01729(9) Uani 1 2 d S T P . .
Mo6 Mo 0.30383(3) 0.40491(2) 0.97178(2) 0.01896(7) Uani 1 1 d . . . . .
Mo7 Mo 0.19597(3) 0.33214(2) 0.85881(2) 0.02266(8) Uani 1 1 d . . . . .
Mn1 Mn 0.41358(8) 0.250000 0.80702(3) 0.02563(18) Uani 1 2 d S T P . .
O1 O -0.0294(3) 0.250000 1.02109(12) 0.0187(7) Uani 1 2 d S T P . .
O2 O 0.1462(3) 0.250000 1.08320(12) 0.0159(7) Uani 1 2 d S T P . .
O3 O 0.3567(2) 0.18173(11) 1.11682(8) 0.0185(5) Uani 1 1 d . . . . .
O4 O -0.0954(4) 0.250000 1.18978(13) 0.0321(9) Uani 1 2 d S T P . .
O5 O 0.4166(2) 0.18163(12) 0.95765(9) 0.0226(5) Uani 1 1 d . . . . .
O6 O 0.2208(4) 0.250000 0.82269(12) 0.0221(8) Uani 1 2 d S T P . .
O7 O 0.3999(2) 0.18873(12) 0.86311(9) 0.0223(5) Uani 1 1 d . . . . .
O8 O 0.1445(2) 0.38946(12) 1.07569(9) 0.0219(5) Uani 1 1 d . . . . .
O9 O 0.2338(3) 0.38617(13) 0.91115(9) 0.0263(6) Uani 1 1 d . . . . .
O10 O 0.6008(4) 0.250000 0.91140(14) 0.0304(9) Uani 1 2 d S T P . .
O11 O -0.0592(2) 0.31462(13) 1.10442(9) 0.0226(5) Uani 1 1 d . . . . .
O12 O 0.1235(2) 0.18368(12) 1.17192(9) 0.0219(5) Uani 1 1 d . . . . .
O13 O 0.2259(3) 0.250000 0.91297(11) 0.0171(7) Uani 1 2 d S T P . .
O14 O 0.1535(2) 0.17906(11) 0.99387(9) 0.0195(5) Uani 1 1 d . . . . .
O15 O 0.3023(3) 0.50067(12) 1.07847(10) 0.0277(6) Uani 1 1 d . . . . .
O16 O 0.1885(3) 0.46003(13) 0.98806(10) 0.0270(6) Uani 1 1 d . . . . .
O17 O 0.3641(2) 0.38176(12) 1.03339(9) 0.0228(6) Uani 1 1 d . . . . .
O18 O 0.2825(3) 0.42106(12) 1.15602(9) 0.0227(5) Uani 1 1 d . . . . .
O19 O 0.3242(4) 0.250000 1.20188(13) 0.0249(8) Uani 1 2 d S T P . .
O20 O -0.0726(3) 0.38831(14) 1.02370(10) 0.0310(6) Uani 1 1 d . . . . .
O21 O 0.4251(3) 0.45514(14) 0.95577(11) 0.0343(7) Uani 1 1 d . . . . .
O22 O 0.0369(3) 0.32516(15) 0.86803(11) 0.0356(7) Uani 1 1 d . . . . .
O23 O 0.5069(3) 0.43215(13) 1.10551(10) 0.0283(6) Uani 1 1 d . . . . .
O24 O 0.2123(3) 0.38765(15) 0.81470(10) 0.0393(8) Uani 1 1 d . . . . .
O25 O 0.4780(3) 0.35797(14) 1.20061(10) 0.0285(6) Uani 1 1 d . . . . .
O26 O 0.2567(3) 0.36923(14) 1.24439(10) 0.0317(6) Uani 1 1 d . . . . .
O27 O 0.4144(5) 0.1488(2) 0.73333(14) 0.0676(12) Uani 1 1 d . . . . .
O28 O 0.6889(5) 0.250000 0.8005(2) 0.083(2) Uani 1 2 d S T P . .
C1 C 0.4098(5) 0.1882(2) 0.76202(16) 0.0403(11) Uani 1 1 d . . . . .
C2 C 0.5825(7) 0.250000 0.8037(2) 0.0424(16) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 O2 1.941(3) . ?
Te1 O3 1.867(2) 7_565 ?
Te1 O3 1.867(2) . ?
Te2 O1 2.142(3) . ?
Te2 O13 1.996(3) . ?
Te2 O14 1.901(2) 7_565 ?
Te2 O14 1.901(2) . ?
Mo1 O3 2.260(2) 7_565 ?
Mo1 O12 2.239(3) 7_565 ?
Mo1 O18 1.944(3) . ?
Mo1 O19 1.9054(6) . ?
Mo1 O25 1.708(3) . ?
Mo1 O26 1.705(3) . ?
Mo2 O1 2.0834(19) . ?
Mo2 O2 2.335(2) . ?
Mo2 O8 1.746(3) . ?
Mo2 O11 1.805(3) . ?
Mo2 O14 2.165(2) 7_565 ?
Mo2 O20 1.705(3) . ?
Mo3 O2 2.336(3) . ?
Mo3 O4 1.696(4) . ?
Mo3 O11 2.121(3) . ?
Mo3 O11 2.121(3) 7_565 ?
Mo3 O12 1.762(3) 7_565 ?
Mo3 O12 1.762(3) . ?
Mo4 O3 2.225(2) 7_565 ?
Mo4 O8 2.331(3) . ?
Mo4 O15 1.712(3) . ?
Mo4 O17 1.917(3) . ?
Mo4 O18 1.919(3) . ?
Mo4 O23 1.712(3) . ?
Mo5 O5 1.760(3) . ?
Mo5 O5 1.760(3) 7_565 ?
Mo5 O7 2.109(3) 7_565 ?
Mo5 O7 2.109(3) . ?
Mo5 O10 1.715(4) . ?
Mo5 O13 2.288(3) . ?
Mo6 O5 2.162(3) 7_565 ?
Mo6 O9 1.921(3) . ?
Mo6 O14 2.416(2) 7_565 ?
Mo6 O16 1.720(3) . ?
Mo6 O17 1.929(3) . ?
Mo6 O21 1.703(3) . ?
Mo7 Mn1 3.2059(8) . ?
Mo7 O6 1.9775(19) . ?
Mo7 O7 2.204(3) 7_565 ?
Mo7 O9 1.896(3) . ?
Mo7 O13 2.296(2) . ?
Mo7 O22 1.711(3) . ?
Mo7 O24 1.698(3) . ?
Mn1 O6 2.091(4) . ?
Mn1 O7 2.033(3) 7_565 ?
Mn1 O7 2.033(3) . ?
Mn1 C1 1.796(5) . ?
Mn1 C1 1.796(5) 7_565 ?
Mn1 C2 1.792(7) . ?
O27 C1 1.145(6) . ?
O28 C2 1.131(8) . ?

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
O3 Te1 O2 94.41(10) 7_565 . ?
O3 Te1 O2 94.41(10) . . ?
O3 Te1 O3 95.77(15) 7_565 . ?
O13 Te2 O1 165.11(13) . . ?
O14 Te2 O1 77.42(10) . . ?
O14 Te2 O1 77.42(10) 7_565 . ?
O14 Te2 O13 93.00(10) 7_565 . ?
O14 Te2 O13 93.01(10) . . ?
O14 Te2 O14 98.47(15) 7_565 . ?
O12 Mo1 O3 81.22(9) 7_565 7_565 ?
O18 Mo1 O3 72.34(10) . 7_565 ?
O18 Mo1 O12 81.88(10) . 7_565 ?
O19 Mo1 O3 84.64(13) . 7_565 ?
O19 Mo1 O12 79.32(14) . 7_565 ?
O19 Mo1 O18 152.19(13) . . ?
O25 Mo1 O3 89.96(12) . 7_565 ?
O25 Mo1 O12 170.97(12) . 7_565 ?
O25 Mo1 O18 97.37(13) . . ?
O25 Mo1 O19 98.02(15) . . ?
O26 Mo1 O3 164.82(12) . 7_565 ?
O26 Mo1 O12 86.28(12) . 7_565 ?
O26 Mo1 O18 97.47(12) . . ?
O26 Mo1 O19 101.54(15) . . ?
O26 Mo1 O25 102.73(14) . . ?
O1 Mo2 O2 70.87(10) . . ?
O1 Mo2 O14 73.25(11) . 7_565 ?
O8 Mo2 O1 152.25(12) . . ?
O8 Mo2 O2 86.87(10) . . ?
O8 Mo2 O11 102.18(12) . . ?
O8 Mo2 O14 87.46(11) . 7_565 ?
O11 Mo2 O1 89.10(13) . . ?
O11 Mo2 O2 77.08(11) . . ?
O11 Mo2 O14 155.57(10) . 7_565 ?
O14 Mo2 O2 81.16(11) 7_565 . ?
O20 Mo2 O1 96.83(13) . . ?
O20 Mo2 O2 167.70(12) . . ?
O20 Mo2 O8 104.95(13) . . ?
O20 Mo2 O11 103.17(13) . . ?
O20 Mo2 O14 95.74(12) . 7_565 ?
O4 Mo3 O2 160.66(16) . . ?
O4 Mo3 O11 93.43(13) . . ?
O4 Mo3 O11 93.43(13) . 7_565 ?
O4 Mo3 O12 104.19(12) . . ?
O4 Mo3 O12 104.19(12) . 7_565 ?
O11 Mo3 O2 71.58(9) 7_565 . ?
O11 Mo3 O2 71.58(9) . . ?
O11 Mo3 O11 76.38(14) 7_565 . ?
O12 Mo3 O2 88.07(10) . . ?
O12 Mo3 O2 88.07(10) 7_565 . ?
O12 Mo3 O11 157.75(11) . . ?
O12 Mo3 O11 157.75(11) 7_565 7_565 ?
O12 Mo3 O11 88.93(11) . 7_565 ?
O12 Mo3 O11 88.93(11) 7_565 . ?
O12 Mo3 O12 99.57(17) 7_565 . ?
O3 Mo4 O8 79.63(9) 7_565 . ?
O15 Mo4 O3 164.83(12) . 7_565 ?
O15 Mo4 O8 86.59(11) . . ?
O15 Mo4 O17 101.47(12) . . ?
O15 Mo4 O18 98.26(12) . . ?
O15 Mo4 O23 103.48(13) . . ?
O17 Mo4 O3 81.35(10) . 7_565 ?
O17 Mo4 O8 75.66(10) . . ?
O17 Mo4 O18 148.72(11) . . ?
O18 Mo4 O3 73.60(10) . 7_565 ?
O18 Mo4 O8 81.58(10) . . ?
O23 Mo4 O3 90.72(11) . 7_565 ?
O23 Mo4 O8 169.30(11) . . ?
O23 Mo4 O17 98.49(13) . . ?
O23 Mo4 O18 100.22(13) . . ?
O5 Mo5 O5 104.08(17) 7_565 . ?
O5 Mo5 O7 154.34(11) 7_565 . ?
O5 Mo5 O7 154.34(11) . 7_565 ?
O5 Mo5 O7 88.39(11) . . ?
O5 Mo5 O7 88.39(11) 7_565 7_565 ?
O5 Mo5 O13 85.01(10) . . ?
O5 Mo5 O13 85.01(10) 7_565 . ?
O7 Mo5 O7 72.24(14) 7_565 . ?
O7 Mo5 O13 73.66(10) . . ?
O7 Mo5 O13 73.66(10) 7_565 . ?
O10 Mo5 O5 103.78(12) . . ?
O10 Mo5 O5 103.78(12) . 7_565 ?
O10 Mo5 O7 94.63(13) . . ?
O10 Mo5 O7 94.63(13) . 7_565 ?
O10 Mo5 O13 165.35(16) . . ?
O5 Mo6 O14 80.78(9) 7_565 7_565 ?
O9 Mo6 O5 83.35(10) . 7_565 ?
O9 Mo6 O14 80.86(11) . 7_565 ?
O9 Mo6 O17 154.29(11) . . ?
O16 Mo6 O5 166.15(12) . 7_565 ?
O16 Mo6 O9 95.64(12) . . ?
O16 Mo6 O14 85.42(11) . 7_565 ?
O16 Mo6 O17 98.46(12) . . ?
O17 Mo6 O5 77.85(10) . 7_565 ?
O17 Mo6 O14 78.96(10) . 7_565 ?
O21 Mo6 O5 91.11(13) . 7_565 ?
O21 Mo6 O9 99.66(14) . . ?
O21 Mo6 O14 171.78(12) . 7_565 ?
O21 Mo6 O16 102.65(14) . . ?
O21 Mo6 O17 98.09(13) . . ?
O6 Mo7 Mn1 39.26(11) . . ?
O6 Mo7 O7 74.75(13) . 7_565 ?
O6 Mo7 O13 73.79(11) . . ?
O7 Mo7 Mn1 38.86(7) 7_565 . ?
O7 Mo7 O13 71.79(11) 7_565 . ?
O9 Mo7 Mn1 120.80(9) . . ?
O9 Mo7 O6 150.47(13) . . ?
O9 Mo7 O7 81.95(11) . 7_565 ?
O9 Mo7 O13 81.94(10) . . ?
O13 Mo7 Mn1 80.43(8) . . ?
O22 Mo7 Mn1 137.38(11) . . ?
O22 Mo7 O6 98.12(15) . . ?
O22 Mo7 O7 160.09(12) . 7_565 ?
O22 Mo7 O9 97.75(14) . . ?
O22 Mo7 O13 88.41(13) . . ?
O24 Mo7 Mn1 85.96(11) . . ?
O24 Mo7 O6 99.14(14) . . ?
O24 Mo7 O7 93.95(14) . 7_565 ?
O24 Mo7 O9 100.33(14) . . ?
O24 Mo7 O13 165.22(15) . . ?
O24 Mo7 O22 105.62(16) . . ?
Mo7 Mn1 Mo7 62.66(2) . 7_565 ?
O6 Mn1 Mo7 36.77(5) . . ?
O6 Mn1 Mo7 36.77(5) . 7_565 ?
O7 Mn1 Mo7 42.88(8) 7_565 . ?
O7 Mn1 Mo7 42.88(8) . 7_565 ?
O7 Mn1 Mo7 84.45(8) 7_565 7_565 ?
O7 Mn1 Mo7 84.45(8) . . ?
O7 Mn1 O6 76.21(11) 7_565 . ?
O7 Mn1 O6 76.21(11) . . ?
O7 Mn1 O7 75.42(14) . 7_565 ?
C1 Mn1 Mo7 132.60(17) 7_565 7_565 ?
C1 Mn1 Mo7 87.17(16) . 7_565 ?
C1 Mn1 Mo7 87.17(15) 7_565 . ?
C1 Mn1 Mo7 132.60(17) . . ?
C1 Mn1 O6 97.53(18) 7_565 . ?
C1 Mn1 O6 97.53(18) . . ?
C1 Mn1 O7 97.75(16) 7_565 7_565 ?
C1 Mn1 O7 171.58(17) . 7_565 ?
C1 Mn1 O7 97.75(16) . . ?
C1 Mn1 O7 171.57(17) 7_565 . ?
C1 Mn1 C1 88.6(3) 7_565 . ?
C2 Mn1 Mo7 137.96(14) . 7_565 ?
C2 Mn1 Mo7 137.96(14) . . ?
C2 Mn1 O6 170.7(2) . . ?
C2 Mn1 O7 96.51(19) . 7_565 ?
C2 Mn1 O7 96.51(19) . . ?
C2 Mn1 C1 89.1(2) . 7_565 ?
C2 Mn1 C1 89.1(2) . . ?
Mo2 O1 Te2 101.21(11) . . ?
Mo2 O1 Te2 101.21(11) 7_565 . ?
Mo2 O1 Mo2 116.70(16) 7_565 . ?
Te1 O2 Mo2 118.67(10) . 7_565 ?
Te1 O2 Mo2 118.67(10) . . ?
Te1 O2 Mo3 129.49(16) . . ?
Mo2 O2 Mo2 98.86(12) . 7_565 ?
Mo3 O2 Mo2 91.93(10) . 7_565 ?
Mo3 O2 Mo2 91.93(10) . . ?
Te1 O3 Mo1 139.61(13) . 7_565 ?
Te1 O3 Mo4 120.54(12) . 7_565 ?
Mo4 O3 Mo1 93.93(9) 7_565 7_565 ?
Mo5 O5 Mo6 146.40(15) . 7_565 ?
Mo7 O6 Mo7 114.89(17) . 7_565 ?
Mo7 O6 Mn1 103.97(12) 7_565 . ?
Mo7 O6 Mn1 103.97(12) . . ?
Mo5 O7 Mo7 111.00(11) . 7_565 ?
Mn1 O7 Mo5 103.90(11) . . ?
Mn1 O7 Mo7 98.26(11) . 7_565 ?
Mo2 O8 Mo4 155.81(14) . . ?
Mo7 O9 Mo6 154.98(15) . . ?
Mo2 O11 Mo3 117.38(13) . . ?
Mo3 O12 Mo1 142.67(14) . 7_565 ?
Te2 O13 Mo5 133.30(16) . . ?
Te2 O13 Mo7 109.78(11) . . ?
Te2 O13 Mo7 109.78(11) . 7_565 ?
Mo5 O13 Mo7 101.74(11) . 7_565 ?
Mo5 O13 Mo7 101.74(11) . . ?
Mo7 O13 Mo7 93.12(12) 7_565 . ?
Te2 O14 Mo2 106.72(11) . 7_565 ?
Te2 O14 Mo6 130.77(12) . 7_565 ?
Mo2 O14 Mo6 119.76(10) 7_565 7_565 ?
Mo4 O17 Mo6 133.22(14) . . ?
Mo4 O18 Mo1 116.18(13) . . ?
Mo1 O19 Mo1 164.3(2) 7_565 . ?
O27 C1 Mn1 176.2(5) . . ?
O28 C2 Mn1 178.5(7) . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 907.0 electrons were found in a volume of 2421.0Å^3 in 1 void. This is consistent with the presence of 18[H2O], 5[NH4 ] per formula unit which account for 940.0 electrons.
;
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 -0.234 -0.665 -0.175 2428.6 871.2 '9 H2O, 2.5 NH4 '

_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 1589944'
_audit_update_record             
;
2018-06-09 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CHEMW01_2                   
;
PROBLEM: The ratio of given/expected molecular weight as calculated
from the _chemical_formula_sum lies outside
the range 0.95 <> 1.05
RESPONSE: It is because the calculated formula does not include
 the solvent molecules, while these solvent molecules must be included
 in the molecular formula in the CIF file, resulting in
 the deviation from chemical formula weight and calculated formula weight. 
;
_vrf_CHEMW03_2                   
;
PROBLEM: The ratio of given/expected molecular weight as
calculated from the _atom_site* data lies outside
the range 0.95 <> 1.05
RESPONSE: It is because the calculated formula does not include the
 solvent molecules, while these solvent molecules must be included in
 the molecular formula in the CIF file, resulting in
 the deviation from chemical formula weight and calculated formula weight. 
;

# end Validation Reply Form

_audit_creation_date             2018-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 Mo12 O48 Re Te2, 13.0[H2O], 8.0[NH4]'
_chemical_formula_sum            'C3 H58 Mo12 N8 O61 Re Te2'
_chemical_formula_weight         2588.99
_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'
Mo Mo -1.6832 0.6857 '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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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                   30.620(2)
_cell_length_b                   20.108(2)
_cell_length_c                   10.6218(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.232(2)
_cell_angle_gamma                90
_cell_volume                     6535.1(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.465
_shelx_estimated_absorpt_T_min   0.433
_exptl_absorpt_coefficient_mu    5.020
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1254 before and 0.0394 after correction. The Ratio of minimum to maximum transmission is 0.5541. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4340
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20549
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.295
_diffrn_reflns_theta_min         1.212
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7091
_reflns_number_total             8082
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_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-1997 (Sheldrick, 2008)'
_refine_diff_density_max         2.997
_refine_diff_density_min         -2.559
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         8082
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.049
_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)+(0.0527P)²+38.0401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1009
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_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
Re1 Re 0.42703(2) 0.000000 0.11995(3) 0.03149(9) Uani 1 2 d S T P . .
Te1 Te 0.17348(2) 0.000000 0.17256(4) 0.01672(10) Uani 1 2 d S T P . .
Te2 Te 0.28097(2) 0.000000 0.43235(4) 0.01995(10) Uani 1 2 d S T P . .
Mo1 Mo 0.31875(2) 0.000000 0.08218(5) 0.02066(13) Uani 1 2 d S T P . .
Mo2 Mo 0.19303(2) 0.08835(2) 0.47337(4) 0.01998(10) Uani 1 1 d . . . . .
Mo3 Mo 0.06254(2) 0.09415(2) 0.16533(4) 0.02300(10) Uani 1 1 d . . . . .
Mo4 Mo 0.09936(2) 0.000000 0.45985(5) 0.02212(13) Uani 1 2 d S T P . .
Mo5 Mo 0.26996(2) 0.15668(2) 0.20599(4) 0.02294(10) Uani 1 1 d . . . . .
Mo6 Mo 0.15605(2) 0.17452(2) 0.14812(4) 0.02256(10) Uani 1 1 d . . . . .
Mo7 Mo 0.37446(2) 0.08448(2) 0.33268(4) 0.02765(11) Uani 1 1 d . . . . .
O1 O 0.32434(16) 0.000000 0.2988(4) 0.0205(10) Uani 1 2 d S T P . .
O2 O 0.16481(16) 0.000000 0.3510(4) 0.0183(9) Uani 1 2 d S T P . .
O3 O 0.24867(12) 0.07182(18) 0.3576(3) 0.0232(7) Uani 1 1 d . . . . .
O4 O 0.37153(12) 0.06229(19) 0.1329(3) 0.0267(8) Uani 1 1 d . . . . .
O5 O 0.13389(11) 0.06911(17) 0.1381(3) 0.0217(7) Uani 1 1 d . . . . .
O6 O 0.09743(12) 0.17209(18) 0.2084(3) 0.0264(8) Uani 1 1 d . . . . .
O7 O 0.22225(17) 0.000000 0.5362(4) 0.0237(10) Uani 1 2 d S T P . .
O8 O 0.17212(12) 0.14036(18) 0.3530(3) 0.0242(7) Uani 1 1 d . . . . .
O9 O 0.21277(12) 0.13379(18) 0.1389(3) 0.0255(8) Uani 1 1 d . . . . .
O10 O 0.40909(18) 0.000000 0.3179(5) 0.0289(11) Uani 1 2 d S T P . .
O11 O 0.25455(13) 0.2131(2) 0.3175(4) 0.0318(9) Uani 1 1 d . . . . .
O12 O 0.21923(14) 0.1405(2) 0.5783(4) 0.0333(9) Uani 1 1 d . . . . .
O13 O 0.32623(13) 0.1385(2) 0.2893(4) 0.0303(8) Uani 1 1 d . . . . .
O14 O 0.14395(12) 0.0654(2) 0.5527(3) 0.0261(8) Uani 1 1 d . . . . .
O15 O 0.05336(17) 0.000000 0.1570(5) 0.0266(11) Uani 1 2 d S T P . .
O16 O 0.08215(13) 0.0669(2) 0.3632(3) 0.0280(8) Uani 1 1 d . . . . .
O17 O 0.05611(13) 0.1100(2) 0.0069(4) 0.0329(9) Uani 1 1 d . . . . .
O18 O 0.41660(15) 0.1388(2) 0.3231(5) 0.0421(10) Uani 1 1 d . . . . .
O19 O 0.32799(19) 0.000000 -0.0754(5) 0.0310(12) Uani 1 2 d S T P . .
O20 O 0.06292(19) 0.000000 0.5783(5) 0.0339(13) Uani 1 2 d S T P . .
O21 O 0.16995(15) 0.2529(2) 0.1964(4) 0.0367(10) Uani 1 1 d . . . . .
O22 O 0.28610(15) 0.2067(2) 0.0866(4) 0.0364(9) Uani 1 1 d . . . . .
O23 O 0.28371(12) 0.06900(18) 0.1017(3) 0.0251(8) Uani 1 1 d . . . . .
O24 O 0.14505(14) 0.1843(2) -0.0097(4) 0.0330(9) Uani 1 1 d . . . . .
O25 O 0.36548(16) 0.0764(2) 0.4913(4) 0.0419(11) Uani 1 1 d . . . . .
O26 O 0.01409(13) 0.1197(2) 0.2231(4) 0.0370(10) Uani 1 1 d . . . . .
O27 O 0.4969(2) 0.1091(3) 0.1423(7) 0.0784(19) Uani 1 1 d . . . . .
O28 O 0.4309(3) 0.000000 -0.1670(8) 0.083(3) Uani 1 2 d S T P . .
C1 C 0.47032(19) 0.0664(3) 0.1338(7) 0.0389(14) Uani 1 1 d . . . . .
C2 C 0.4306(3) 0.000000 -0.0519(8) 0.0339(18) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 O4 2.120(4) 6 ?
Re1 O4 2.120(4) . ?
Re1 O10 2.194(6) . ?
Re1 C1 1.883(6) 6 ?
Re1 C1 1.883(6) . ?
Re1 C2 1.832(8) . ?
Te1 O2 1.924(4) . ?
Te1 O5 1.871(3) 6 ?
Te1 O5 1.871(3) . ?
Te2 O1 1.980(5) . ?
Te2 O3 1.906(4) . ?
Te2 O3 1.906(4) 6 ?
Te2 O7 2.146(5) . ?
Mo1 O1 2.301(5) . ?
Mo1 O4 2.098(4) 6 ?
Mo1 O4 2.098(4) . ?
Mo1 O19 1.708(5) . ?
Mo1 O23 1.771(4) 6 ?
Mo1 O23 1.771(4) . ?
Mo2 O2 2.347(3) . ?
Mo2 O3 2.165(3) . ?
Mo2 O7 2.087(3) . ?
Mo2 O8 1.754(4) . ?
Mo2 O12 1.707(4) . ?
Mo2 O14 1.812(4) . ?
Mo3 O5 2.271(4) . ?
Mo3 O6 1.941(4) . ?
Mo3 O15 1.9155(9) . ?
Mo3 O16 2.232(3) . ?
Mo3 O17 1.717(4) . ?
Mo3 O26 1.707(4) . ?
Mo4 O2 2.352(5) . ?
Mo4 O14 2.112(4) 6 ?
Mo4 O14 2.112(4) . ?
Mo4 O16 1.760(4) 6 ?
Mo4 O16 1.760(4) . ?
Mo4 O20 1.714(5) . ?
Mo5 O3 2.452(3) . ?
Mo5 O9 1.921(4) . ?
Mo5 O11 1.720(4) . ?
Mo5 O13 1.941(4) . ?
Mo5 O22 1.707(4) . ?
Mo5 O23 2.133(4) . ?
Mo6 O5 2.227(3) . ?
Mo6 O6 1.930(4) . ?
Mo6 O8 2.316(3) . ?
Mo6 O9 1.926(4) . ?
Mo6 O21 1.707(4) . ?
Mo6 O24 1.708(4) . ?
Mo7 O1 2.308(3) . ?
Mo7 O4 2.167(4) . ?
Mo7 O10 2.012(3) . ?
Mo7 O13 1.877(4) . ?
Mo7 O18 1.697(4) . ?
Mo7 O25 1.726(4) . ?
O27 C1 1.184(8) . ?
O28 C2 1.223(11) . ?

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
O4 Re1 O4 72.4(2) 6 . ?
O4 Re1 O10 72.93(15) . . ?
O4 Re1 O10 72.93(15) 6 . ?
C1 Re1 O4 167.8(2) . 6 ?
C1 Re1 O4 167.8(2) 6 . ?
C1 Re1 O4 98.0(2) 6 6 ?
C1 Re1 O4 98.0(2) . . ?
C1 Re1 O10 97.3(2) . . ?
C1 Re1 O10 97.3(2) 6 . ?
C1 Re1 C1 90.3(4) . 6 ?
C2 Re1 O4 98.2(2) . 6 ?
C2 Re1 O4 98.2(2) . . ?
C2 Re1 O10 168.9(3) . . ?
C2 Re1 C1 90.5(3) . . ?
C2 Re1 C1 90.5(3) . 6 ?
O5 Te1 O2 94.54(14) 6 . ?
O5 Te1 O2 94.54(14) . . ?
O5 Te1 O5 95.9(2) 6 . ?
O1 Te2 O7 165.21(19) . . ?
O3 Te2 O1 93.06(14) . . ?
O3 Te2 O1 93.06(14) 6 . ?
O3 Te2 O3 98.5(2) . 6 ?
O3 Te2 O7 77.43(13) . . ?
O3 Te2 O7 77.43(13) 6 . ?
O4 Mo1 O1 73.53(14) . . ?
O4 Mo1 O1 73.53(14) 6 . ?
O4 Mo1 O4 73.3(2) 6 . ?
O19 Mo1 O1 166.2(2) . . ?
O19 Mo1 O4 95.53(19) . 6 ?
O19 Mo1 O4 95.53(19) . . ?
O19 Mo1 O23 103.81(17) . . ?
O19 Mo1 O23 103.81(17) . 6 ?
O23 Mo1 O1 84.54(14) 6 . ?
O23 Mo1 O1 84.54(14) . . ?
O23 Mo1 O4 88.07(16) . . ?
O23 Mo1 O4 88.07(16) 6 6 ?
O23 Mo1 O4 154.38(15) . 6 ?
O23 Mo1 O4 154.38(15) 6 . ?
O23 Mo1 O23 103.1(2) . 6 ?
O3 Mo2 O2 81.38(15) . . ?
O7 Mo2 O2 71.14(14) . . ?
O7 Mo2 O3 73.37(17) . . ?
O8 Mo2 O2 86.06(14) . . ?
O8 Mo2 O3 87.16(15) . . ?
O8 Mo2 O7 151.71(17) . . ?
O8 Mo2 O14 101.87(17) . . ?
O12 Mo2 O2 168.54(17) . . ?
O12 Mo2 O3 96.02(17) . . ?
O12 Mo2 O7 97.41(18) . . ?
O12 Mo2 O8 105.02(19) . . ?
O12 Mo2 O14 103.30(18) . . ?
O14 Mo2 O2 76.72(16) . . ?
O14 Mo2 O3 155.57(16) . . ?
O14 Mo2 O7 89.26(19) . . ?
O6 Mo3 O5 71.68(14) . . ?
O6 Mo3 O16 81.42(15) . . ?
O15 Mo3 O5 85.14(18) . . ?
O15 Mo3 O6 152.51(19) . . ?
O15 Mo3 O16 80.46(18) . . ?
O16 Mo3 O5 80.82(13) . . ?
O17 Mo3 O5 89.48(16) . . ?
O17 Mo3 O6 97.01(18) . . ?
O17 Mo3 O15 97.3(2) . . ?
O17 Mo3 O16 170.18(17) . . ?
O26 Mo3 O5 165.10(17) . . ?
O26 Mo3 O6 98.64(19) . . ?
O26 Mo3 O15 100.7(2) . . ?
O26 Mo3 O16 86.63(18) . . ?
O26 Mo3 O17 103.2(2) . . ?
O14 Mo4 O2 71.47(12) . . ?
O14 Mo4 O2 71.47(12) 6 . ?
O14 Mo4 O14 77.0(2) 6 . ?
O16 Mo4 O2 87.41(15) . . ?
O16 Mo4 O2 87.41(15) 6 . ?
O16 Mo4 O14 157.15(17) . 6 ?
O16 Mo4 O14 88.30(16) . . ?
O16 Mo4 O14 157.14(17) 6 . ?
O16 Mo4 O14 88.29(16) 6 6 ?
O16 Mo4 O16 99.7(2) 6 . ?
O20 Mo4 O2 162.3(2) . . ?
O20 Mo4 O14 94.85(18) . . ?
O20 Mo4 O14 94.85(18) . 6 ?
O20 Mo4 O16 103.84(18) . 6 ?
O20 Mo4 O16 103.84(17) . . ?
O9 Mo5 O3 79.34(14) . . ?
O9 Mo5 O13 154.77(17) . . ?
O9 Mo5 O23 78.75(15) . . ?
O11 Mo5 O3 85.40(16) . . ?
O11 Mo5 O9 98.23(17) . . ?
O11 Mo5 O13 94.15(18) . . ?
O11 Mo5 O23 165.54(17) . . ?
O13 Mo5 O3 79.85(15) . . ?
O13 Mo5 O23 83.79(15) . . ?
O22 Mo5 O3 172.01(17) . . ?
O22 Mo5 O9 98.74(19) . . ?
O22 Mo5 O11 102.6(2) . . ?
O22 Mo5 O13 99.9(2) . . ?
O22 Mo5 O23 91.88(18) . . ?
O23 Mo5 O3 80.15(13) . . ?
O5 Mo6 O8 79.37(13) . . ?
O6 Mo6 O5 72.90(14) . . ?
O6 Mo6 O8 81.20(14) . . ?
O9 Mo6 O5 82.33(14) . . ?
O9 Mo6 O6 149.11(16) . . ?
O9 Mo6 O8 76.25(14) . . ?
O21 Mo6 O5 164.91(17) . . ?
O21 Mo6 O6 98.51(19) . . ?
O21 Mo6 O8 87.14(16) . . ?
O21 Mo6 O9 101.14(19) . . ?
O21 Mo6 O24 103.08(19) . . ?
O24 Mo6 O5 90.83(16) . . ?
O24 Mo6 O6 100.28(18) . . ?
O24 Mo6 O8 169.25(17) . . ?
O24 Mo6 O9 98.21(18) . . ?
O4 Mo7 O1 72.18(15) . . ?
O10 Mo7 O1 73.48(16) . . ?
O10 Mo7 O4 75.62(19) . . ?
O13 Mo7 O1 82.88(15) . . ?
O13 Mo7 O4 82.91(15) . . ?
O13 Mo7 O10 151.89(19) . . ?
O18 Mo7 O1 165.3(2) . . ?
O18 Mo7 O4 94.39(19) . . ?
O18 Mo7 O10 97.8(2) . . ?
O18 Mo7 O13 101.8(2) . . ?
O18 Mo7 O25 105.7(2) . . ?
O25 Mo7 O1 87.26(19) . . ?
O25 Mo7 O4 159.18(19) . . ?
O25 Mo7 O10 95.8(2) . . ?
O25 Mo7 O13 98.1(2) . . ?
Te2 O1 Mo1 133.7(2) . . ?
Te2 O1 Mo7 110.41(15) . . ?
Te2 O1 Mo7 110.41(15) . 6 ?
Mo1 O1 Mo7 100.30(15) . . ?
Mo1 O1 Mo7 100.30(15) . 6 ?
Mo7 O1 Mo7 94.78(18) 6 . ?
Te1 O2 Mo2 118.94(14) . 6 ?
Te1 O2 Mo2 118.94(14) . . ?
Te1 O2 Mo4 129.6(2) . . ?
Mo2 O2 Mo2 98.42(16) . 6 ?
Mo2 O2 Mo4 91.72(13) 6 . ?
Mo2 O2 Mo4 91.71(13) . . ?
Te2 O3 Mo2 106.68(16) . . ?
Te2 O3 Mo5 130.83(17) . . ?
Mo2 O3 Mo5 120.08(15) . . ?
Re1 O4 Mo7 100.52(15) . . ?
Mo1 O4 Re1 104.00(16) . . ?
Mo1 O4 Mo7 112.13(17) . . ?
Te1 O5 Mo3 139.38(18) . . ?
Te1 O5 Mo6 120.25(17) . . ?
Mo6 O5 Mo3 94.35(13) . . ?
Mo6 O6 Mo3 116.91(18) . . ?
Mo2 O7 Te2 101.13(15) 6 . ?
Mo2 O7 Te2 101.13(15) . . ?
Mo2 O7 Mo2 116.7(2) 6 . ?
Mo2 O8 Mo6 156.9(2) . . ?
Mo5 O9 Mo6 133.6(2) . . ?
Mo7 O10 Re1 103.13(18) 6 . ?
Mo7 O10 Re1 103.13(18) . . ?
Mo7 O10 Mo7 115.2(3) . 6 ?
Mo7 O13 Mo5 153.8(2) . . ?
Mo2 O14 Mo4 118.31(17) . . ?
Mo3 O15 Mo3 162.5(3) 6 . ?
Mo4 O16 Mo3 143.2(2) . . ?
Mo1 O23 Mo5 147.2(2) . . ?
O27 C1 Re1 178.6(6) . . ?
O28 C2 Re1 177.2(8) . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 865.0 electrons were found in a volume of 2843.0Å^3 in 1 void. This is consistent with the presence of 13[H2O], 8[NH4 ] per formula unit which account for 872.0 electrons.
;
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 -0.705 -0.761 -0.869 2840.5 845.0 '6.5 H2O, 4 NH4 '

_olex2_submission_special_instructions 'No special instructions were received'
