# 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_hopom_redo2
_database_code_depnum_ccdc_archive 'CCDC 1887985'
loop_
_audit_author_name
_audit_author_address
'Kristof Van Hecke'
;Ghent University
Belgium
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2019-05-03 downloaded from the CCDC.
;
_audit_creation_date             2019-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ho Mo8 O33 H12, 5(H4N), 8(H2O)'
_chemical_formula_sum            'H48 Ho Mo8 N5 O41'
_chemical_formula_weight         1694.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ho Ho -14.9734 3.7046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5227(4)
_cell_length_b                   12.9748(5)
_cell_length_c                   14.3537(4)
_cell_angle_alpha                76.253(3)
_cell_angle_beta                 84.980(3)
_cell_angle_gamma                84.373(3)
_cell_volume                     1890.22(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12050
_cell_measurement_temperature    100.1(2)
_cell_measurement_theta_max      75.2290
_cell_measurement_theta_min      3.1500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    25.907
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.978
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1604
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -7 -2 0.0347
-3 7 2 0.0347
4 3 8 0.0603
-4 -3 -8 0.0603
5 3 -5 0.0413
-5 -3 5 0.0010
-3 6 6 0.0192

_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.042
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.0029 -6.9900 -1.9994 -0.2741 0.2197 -0.9178
-3.0029 6.9900 1.9994 0.2741 -0.2197 0.9178
4.0058 2.9965 7.9926 -0.5906 0.7121 0.3962
-4.0058 -2.9965 -7.9926 0.5906 -0.7121 -0.3962
4.9988 3.0036 -5.0048 -0.8069 -0.6626 -0.0341
-4.9988 -3.0036 5.0048 0.8069 0.6626 0.0341
-3.0002 5.9890 5.9988 0.3203 0.2640 0.9325

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35880
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.273
_diffrn_reflns_theta_min         3.177
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.1(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    2.00    --  -41.68 -38.00 -90.00   99
  2  ω    -66.00  33.00   1.00    2.00    --  -41.68  38.00  90.00   99
  3  ω     23.00  98.00   1.00    2.00    --   41.68-125.00 -60.00   75
  4  ω      1.00  83.00   1.00    2.00    --   41.68 -99.00  60.00   82
  5  ω      9.00 118.00   1.00    2.00    --   41.68  77.00-180.00  109
  6  ω     26.00 110.00   1.00    9.00    --  109.13 -94.00  60.00   84
  7  ω     36.00 106.00   1.00    9.00    --  109.13-125.00-180.00   70
  8  ω     36.00 135.00   1.00    9.00    --  109.13 -45.00 -30.00   99
  9  ω     36.00 117.00   1.00    9.00    --  109.13-125.00  30.00   81
 10  ω     36.00 106.00   1.00    9.00    --  109.13-125.00 -60.00   70
 11  ω     80.00 178.00   1.00    9.00    --  109.13  61.00 120.00   98
 12  ω     83.00 178.00   1.00    9.00    --  109.13  45.00-120.00   95
 13  ω     81.00 178.00   1.00    9.00    --  109.13  30.00-150.00   97
 14  ω    101.00 178.00   1.00    9.00    --  109.13 104.00 -42.00   77
 15  ω     37.00 138.00   1.00    9.00    --  109.13 -61.00 120.00  101
 16  ω     94.00 178.00   1.00    9.00    --  109.13 125.00  60.00   84
 17  ω   -116.00 -17.00   1.00    2.00    --  -41.68 -38.00  90.00   99
 18  ω   -115.00 -14.00   1.00    2.00    --  -41.68 -57.00  30.00  101
 19  ω      9.00 118.00   1.00    2.00    --   41.68  77.00 -90.00  109
 20  ω    -33.00  66.00   1.00    2.00    --   41.68 -38.00 150.00   99
 21  ω      9.00 118.00   1.00    2.00    --   41.68  77.00  60.00  109
 22  ω     81.00 178.00   1.00    9.00    --  109.13  30.00 -60.00   97
 23  ω     80.00 178.00   1.00    9.00    --  109.13  61.00   0.00   98
 24  ω     56.00 178.00   1.00    9.00    --  109.13  15.00  30.00  122
 25  ω     80.00 178.00   1.00    9.00    --  109.13  61.00  90.00   98
 26  ω     80.00 178.00   1.00    9.00    --  109.13  61.00  30.00   98
 27  ω     80.00 178.00   1.00    9.00    --  109.13  61.00 150.00   98
 28  ω     80.00 178.00   1.00    9.00    --  109.13  61.00 -60.00   98
 29  ω     77.00 178.00   1.00    9.00    --  109.13  77.00-180.00  101
 30  ω     80.00 178.00   1.00    9.00    --  109.13  61.00 -30.00   98
 31  ω     80.00 178.00   1.00    9.00    --  109.13  61.00  60.00   98
 32  ω      9.00 104.00   1.00    2.00    --   41.68  77.00 -30.00   95
 33  ω      1.00  83.00   1.00    2.00    --   41.68 -99.00 -30.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1416117000
_diffrn_orient_matrix_UB_12      -0.0232857000
_diffrn_orient_matrix_UB_13      0.0058090000
_diffrn_orient_matrix_UB_21      0.0088760000
_diffrn_orient_matrix_UB_22      -0.0580539000
_diffrn_orient_matrix_UB_23      0.1064088000
_diffrn_orient_matrix_UB_31      -0.0400644000
_diffrn_orient_matrix_UB_32      0.1054756000
_diffrn_orient_matrix_UB_33      0.0301041000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6472
_reflns_number_total             7644
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.234
_refine_diff_density_min         -2.429
_refine_diff_density_rms         0.385
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7644
_refine_ls_number_restraints     330
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0682
_refine_ls_restrained_S_all      1.057
_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)+(0.0616P)²+110.4941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.1875
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.42592(10) 0.60222(8) 0.80647(8) 0.0187(2) Uani 1 1 d . . . . .
Mo1 Mo -0.14490(10) 1.05534(9) 0.45765(7) 0.0149(2) Uani 1 1 d . . . . .
Mo2 Mo -0.05516(10) 0.81424(9) 0.43691(8) 0.0182(2) Uani 1 1 d . . . . .
Mo3 Mo -0.09086(10) 0.78981(9) 0.67026(8) 0.0189(2) Uani 1 1 d . . . . .
Mo4 Mo 0.06191(10) 0.93472(10) 0.77628(8) 0.0190(3) Uani 1 1 d . . . . .
Mo5 Mo 0.41779(10) 0.91874(9) 0.76531(7) 0.0144(2) Uani 1 1 d . . . . .
Mo6 Mo 0.60677(10) 0.78035(9) 0.93010(7) 0.0146(2) Uani 1 1 d . . . . .
Mo7 Mo 0.57564(10) 0.81702(9) 1.15010(7) 0.0147(2) Uani 1 1 d . . . . .
Mo8 Mo 0.64792(9) 1.04497(8) 1.01228(7) 0.0132(2) Uani 1 1 d . . . . .
O1 O -0.1103(9) 1.1559(8) 0.3414(7) 0.0162(19) Uani 1 1 d . . . . .
O2 O -0.1457(9) 1.1393(8) 0.5395(7) 0.0179(19) Uani 1 1 d . . . . .
O3 O -0.3023(9) 1.0362(8) 0.4603(7) 0.020(2) Uani 1 1 d . . . . .
O4 O -0.0694(10) 0.9573(8) 0.3632(7) 0.021(2) Uani 1 1 d . . . . .
O5 O -0.0782(9) 0.9228(8) 0.5397(7) 0.0179(19) Uani 1 1 d . . . . .
O6 O -0.0225(9) 0.7272(8) 0.5638(7) 0.022(2) Uani 1 1 d . . . . .
O7 O 0.0325(11) 0.7472(9) 0.3599(8) 0.029(2) Uani 1 1 d . . . . .
O8 O -0.2105(10) 0.7825(9) 0.4360(8) 0.024(2) Uani 1 1 d . . . . .
O9 O -0.0561(11) 0.6806(10) 0.7584(8) 0.031(3) Uani 1 1 d . . . . .
O10 O -0.2530(9) 0.7915(8) 0.6581(7) 0.021(2) Uani 1 1 d . . . . .
O11 O -0.0988(9) 0.8998(8) 0.7390(7) 0.019(2) Uani 1 1 d . . . . .
O12 O 0.0819(11) 0.8229(10) 0.8683(8) 0.031(3) Uani 1 1 d . . . . .
O13 O 0.0001(11) 1.0344(10) 0.8310(8) 0.030(2) Uani 1 1 d . . . . .
O14 O 0.2454(9) 0.9562(8) 0.7603(7) 0.019(2) Uani 1 1 d . . . . .
O15 O 0.4826(9) 0.9987(8) 0.6623(7) 0.021(2) Uani 1 1 d . . . . .
O16 O 0.4200(9) 0.7927(8) 0.7402(7) 0.018(2) Uani 1 1 d . . . . .
O17 O 0.5959(9) 0.8813(8) 0.8180(7) 0.020(2) Uani 1 1 d . . . . .
O18 O 0.5574(9) 0.6700(8) 0.8961(7) 0.020(2) Uani 1 1 d . . . . .
O19 O 0.7666(10) 0.7543(8) 0.9410(7) 0.022(2) Uani 1 1 d . . . . .
O20 O 0.5844(9) 0.9137(7) 0.9979(6) 0.0130(17) Uani 1 1 d . . . . .
O21 O 0.5463(9) 0.7245(8) 1.0694(7) 0.0170(19) Uani 1 1 d . . . . .
O22 O 0.5818(9) 0.9646(8) 1.1534(7) 0.0166(19) Uani 1 1 d . . . . .
O23 O 0.7347(9) 0.7768(8) 1.1645(7) 0.020(2) Uani 1 1 d . . . . .
O24 O 0.4989(10) 0.7626(8) 1.2584(7) 0.023(2) Uani 1 1 d . . . . .
O25 O 0.6121(9) 1.1547(7) 1.0773(6) 0.0151(18) Uani 1 1 d . . . . .
O26 O 0.6343(8) 1.1191(8) 0.8926(7) 0.0159(18) Uani 1 1 d . . . . .
O27 O 0.8071(9) 1.0132(8) 1.0188(7) 0.0183(19) Uani 1 1 d . . . . .
O28 O 0.2873(10) 0.6662(9) 0.9212(8) 0.025(2) Uani 1 1 d . . . . .
O29 O 0.2935(11) 0.4643(9) 0.8904(10) 0.036(3) Uani 1 1 d . . . . .
O30 O 0.2498(10) 0.6500(9) 0.7107(9) 0.028(2) Uani 1 1 d . . . . .
O31 O 0.6025(12) 0.6271(9) 0.6993(9) 0.036(3) Uani 1 1 d . . . . .
O32 O 0.5665(10) 0.4600(9) 0.8758(9) 0.032(3) Uani 1 1 d . . . . .
O33 O 0.4277(13) 0.4814(10) 0.7042(10) 0.039(3) Uani 1 1 d . . . . .
O34 O 0.7174(11) 0.0639(10) 0.7135(9) 0.035(3) Uani 1 1 d . . . . .
O35 O 0.1800(11) 0.7261(11) 0.1919(10) 0.037(3) Uani 1 1 d . . . . .
O36 O 0.4521(12) 0.1543(12) 0.4802(9) 0.041(3) Uani 1 1 d . . . . .
O37 O 0.2262(14) 0.3837(12) 0.6627(11) 0.048(4) Uani 1 1 d . . . . .
O38 O 0.9770(14) 0.8117(12) 0.0583(9) 0.044(3) Uani 1 1 d . . . . .
O39 O 0.7988(15) 0.5196(12) 0.9124(13) 0.057(4) Uani 1 1 d . . . . .
O40 O 0.0461(18) 0.4415(16) 0.8369(16) 0.076(5) Uani 1 1 d . . . . .
O41 O 0.010(2) 0.5154(16) 0.5965(18) 0.085(6) Uani 1 1 d . . . . .
O42 O 0.768(2) 0.4653(16) 0.6677(16) 0.088(6) Uani 1 1 d . . . . .
O43 O 0.495(3) 0.677(2) 0.4570(18) 0.105(8) Uani 1 1 d . . . . .
O44 O 0.317(4) 0.682(3) 0.515(2) 0.168(13) Uani 1 1 d . . . . .
O45 O 0.030(3) 0.610(2) 0.958(2) 0.119(9) Uani 1 1 d . . . . .
O46 O 0.620(3) 0.486(3) 0.550(3) 0.157(13) 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
Ho1 O16 2.425(10) . ?
Ho1 O18 2.331(10) . ?
Ho1 O28 2.349(10) . ?
Ho1 O29 2.401(11) . ?
Ho1 O30 2.351(10) . ?
Ho1 O31 2.303(11) . ?
Ho1 O32 2.331(11) . ?
Ho1 O33 2.387(12) . ?
Mo1 O1 1.890(9) . ?
Mo1 O2 1.780(10) . ?
Mo1 O3 1.694(9) . ?
Mo1 O4 2.126(10) . ?
Mo1 O5 1.945(10) . ?
Mo1 O5 2.397(10) 2_576 ?
Mo2 O2 2.328(9) 2_576 ?
Mo2 O4 1.904(10) . ?
Mo2 O5 2.253(10) . ?
Mo2 O6 1.941(10) . ?
Mo2 O7 1.718(11) . ?
Mo2 O8 1.726(11) . ?
Mo3 O1 2.276(9) 2_576 ?
Mo3 O5 2.230(9) . ?
Mo3 O6 1.948(10) . ?
Mo3 O9 1.694(12) . ?
Mo3 O10 1.728(10) . ?
Mo3 O11 1.910(10) . ?
Mo4 O1 2.273(9) 2_576 ?
Mo4 O4 2.154(9) 2_576 ?
Mo4 O11 1.943(10) . ?
Mo4 O12 1.724(12) . ?
Mo4 O13 1.715(11) . ?
Mo4 O14 1.963(10) . ?
Mo5 O14 1.835(10) . ?
Mo5 O15 1.720(10) . ?
Mo5 O16 1.754(10) . ?
Mo5 O17 2.053(10) . ?
Mo5 O22 2.120(9) 2_677 ?
Mo5 O25 2.241(9) 2_677 ?
Mo6 O17 1.822(10) . ?
Mo6 O18 1.755(10) . ?
Mo6 O19 1.697(10) . ?
Mo6 O20 2.163(9) . ?
Mo6 O21 2.027(9) . ?
Mo6 O25 2.376(9) 2_677 ?
Mo7 O20 2.244(9) . ?
Mo7 O21 1.917(10) . ?
Mo7 O22 1.934(9) . ?
Mo7 O23 1.719(10) . ?
Mo7 O24 1.714(10) . ?
Mo7 O26 2.362(9) 2_677 ?
Mo8 O20 2.460(9) 2_677 ?
Mo8 O20 1.951(9) . ?
Mo8 O22 2.137(9) . ?
Mo8 O25 1.872(9) . ?
Mo8 O26 1.769(9) . ?
Mo8 O27 1.690(10) . ?

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
O18 Ho1 O16 73.3(3) . . ?
O18 Ho1 O28 74.6(4) . . ?
O18 Ho1 O29 117.9(4) . . ?
O18 Ho1 O30 142.3(4) . . ?
O18 Ho1 O32 73.9(4) . . ?
O18 Ho1 O33 142.5(4) . . ?
O28 Ho1 O16 78.8(3) . . ?
O28 Ho1 O29 70.8(4) . . ?
O28 Ho1 O30 83.8(4) . . ?
O28 Ho1 O33 139.0(4) . . ?
O29 Ho1 O16 142.0(4) . . ?
O30 Ho1 O16 72.5(4) . . ?
O30 Ho1 O29 81.9(4) . . ?
O30 Ho1 O33 71.0(4) . . ?
O31 Ho1 O16 74.7(4) . . ?
O31 Ho1 O18 80.6(4) . . ?
O31 Ho1 O28 147.9(4) . . ?
O31 Ho1 O29 140.4(4) . . ?
O31 Ho1 O30 104.8(5) . . ?
O31 Ho1 O32 78.8(5) . . ?
O31 Ho1 O33 71.8(5) . . ?
O32 Ho1 O16 140.4(3) . . ?
O32 Ho1 O28 112.6(4) . . ?
O32 Ho1 O29 74.3(4) . . ?
O32 Ho1 O30 143.7(4) . . ?
O32 Ho1 O33 76.3(4) . . ?
O33 Ho1 O16 120.8(4) . . ?
O33 Ho1 O29 74.0(5) . . ?
O1 Mo1 O4 77.4(4) . . ?
O1 Mo1 O5 76.9(4) . 2_576 ?
O1 Mo1 O5 143.2(4) . . ?
O2 Mo1 O1 99.1(4) . . ?
O2 Mo1 O4 158.5(4) . . ?
O2 Mo1 O5 77.6(4) . 2_576 ?
O2 Mo1 O5 98.7(4) . . ?
O3 Mo1 O1 105.5(4) . . ?
O3 Mo1 O2 101.8(5) . . ?
O3 Mo1 O4 99.5(5) . . ?
O3 Mo1 O5 177.6(4) . 2_576 ?
O3 Mo1 O5 101.9(5) . . ?
O4 Mo1 O5 80.9(4) . 2_576 ?
O5 Mo1 O4 74.2(4) . . ?
O5 Mo1 O5 75.9(4) . 2_576 ?
O4 Mo2 O2 82.0(4) . 2_576 ?
O4 Mo2 O5 72.0(4) . . ?
O4 Mo2 O6 143.3(4) . . ?
O5 Mo2 O2 71.0(3) . 2_576 ?
O6 Mo2 O2 77.7(4) . 2_576 ?
O6 Mo2 O5 72.6(4) . . ?
O7 Mo2 O2 82.6(4) . 2_576 ?
O7 Mo2 O4 103.1(5) . . ?
O7 Mo2 O5 153.5(5) . . ?
O7 Mo2 O6 104.1(5) . . ?
O7 Mo2 O8 104.9(5) . . ?
O8 Mo2 O2 171.7(4) . 2_576 ?
O8 Mo2 O4 99.6(5) . . ?
O8 Mo2 O5 101.5(4) . . ?
O8 Mo2 O6 96.7(5) . . ?
O5 Mo3 O1 73.4(3) . 2_576 ?
O6 Mo3 O1 82.6(4) . 2_576 ?
O6 Mo3 O5 73.0(4) . . ?
O9 Mo3 O1 93.1(5) . 2_576 ?
O9 Mo3 O5 163.4(5) . . ?
O9 Mo3 O6 96.0(5) . . ?
O9 Mo3 O10 105.2(5) . . ?
O9 Mo3 O11 101.1(5) . . ?
O10 Mo3 O1 161.0(4) . 2_576 ?
O10 Mo3 O5 89.3(4) . . ?
O10 Mo3 O6 100.2(4) . . ?
O10 Mo3 O11 97.6(5) . . ?
O11 Mo3 O1 73.3(4) . 2_576 ?
O11 Mo3 O5 84.6(4) . . ?
O11 Mo3 O6 151.0(4) . . ?
O4 Mo4 O1 69.3(4) 2_576 2_576 ?
O11 Mo4 O1 72.8(4) . 2_576 ?
O11 Mo4 O4 84.5(4) . 2_576 ?
O11 Mo4 O14 155.3(4) . . ?
O12 Mo4 O1 94.0(5) . 2_576 ?
O12 Mo4 O4 162.5(5) . 2_576 ?
O12 Mo4 O11 95.8(5) . . ?
O12 Mo4 O14 93.1(5) . . ?
O13 Mo4 O1 159.3(5) . 2_576 ?
O13 Mo4 O4 92.0(5) . 2_576 ?
O13 Mo4 O11 97.4(5) . . ?
O13 Mo4 O12 105.3(6) . . ?
O13 Mo4 O14 102.3(5) . . ?
O14 Mo4 O1 83.7(4) . 2_576 ?
O14 Mo4 O4 80.2(4) . 2_576 ?
O14 Mo5 O17 160.5(4) . . ?
O14 Mo5 O22 85.6(4) . 2_677 ?
O14 Mo5 O25 89.7(4) . 2_677 ?
O15 Mo5 O14 103.5(5) . . ?
O15 Mo5 O16 105.2(5) . . ?
O15 Mo5 O17 90.4(4) . . ?
O15 Mo5 O22 93.5(4) . 2_677 ?
O15 Mo5 O25 157.9(4) . 2_677 ?
O16 Mo5 O14 98.5(4) . . ?
O16 Mo5 O17 90.7(4) . . ?
O16 Mo5 O22 159.1(4) . 2_677 ?
O16 Mo5 O25 90.0(4) . 2_677 ?
O17 Mo5 O22 79.9(4) . 2_677 ?
O17 Mo5 O25 73.1(4) . 2_677 ?
O22 Mo5 O25 69.5(3) 2_677 2_677 ?
O17 Mo6 O20 85.0(4) . . ?
O17 Mo6 O21 150.0(4) . . ?
O17 Mo6 O25 73.9(4) . 2_677 ?
O18 Mo6 O17 101.0(5) . . ?
O18 Mo6 O20 155.4(4) . . ?
O18 Mo6 O21 92.3(4) . . ?
O18 Mo6 O25 85.0(4) . 2_677 ?
O19 Mo6 O17 103.6(5) . . ?
O19 Mo6 O18 105.2(5) . . ?
O19 Mo6 O20 96.4(4) . . ?
O19 Mo6 O21 98.6(4) . . ?
O19 Mo6 O25 169.8(4) . 2_677 ?
O20 Mo6 O25 73.7(3) . 2_677 ?
O21 Mo6 O20 72.6(4) . . ?
O21 Mo6 O25 80.7(4) . 2_677 ?
O20 Mo7 O26 71.1(3) . 2_677 ?
O21 Mo7 O20 72.8(4) . . ?
O21 Mo7 O22 143.7(4) . . ?
O21 Mo7 O26 79.6(4) . 2_677 ?
O22 Mo7 O20 72.1(4) . . ?
O22 Mo7 O26 80.9(4) . 2_677 ?
O23 Mo7 O20 101.0(4) . . ?
O23 Mo7 O21 97.0(4) . . ?
O23 Mo7 O22 98.2(5) . . ?
O23 Mo7 O26 172.0(4) . 2_677 ?
O24 Mo7 O20 154.2(4) . . ?
O24 Mo7 O21 104.0(5) . . ?
O24 Mo7 O22 103.7(4) . . ?
O24 Mo7 O23 104.8(5) . . ?
O24 Mo7 O26 83.1(4) . 2_677 ?
O20 Mo8 O20 75.4(4) . 2_677 ?
O20 Mo8 O22 74.2(4) . . ?
O22 Mo8 O20 79.8(3) . 2_677 ?
O25 Mo8 O20 76.7(4) . 2_677 ?
O25 Mo8 O20 142.3(4) . . ?
O25 Mo8 O22 76.4(4) . . ?
O26 Mo8 O20 76.8(4) . 2_677 ?
O26 Mo8 O20 98.0(4) . . ?
O26 Mo8 O22 156.5(4) . . ?
O26 Mo8 O25 99.7(4) . . ?
O27 Mo8 O20 103.0(4) . . ?
O27 Mo8 O20 178.4(4) . 2_677 ?
O27 Mo8 O22 99.9(4) . . ?
O27 Mo8 O25 104.8(4) . . ?
O27 Mo8 O26 103.5(4) . . ?
Mo1 O1 Mo3 112.1(4) . 2_576 ?
Mo1 O1 Mo4 107.7(4) . 2_576 ?
Mo4 O1 Mo3 92.6(3) 2_576 2_576 ?
Mo1 O2 Mo2 114.7(4) . 2_576 ?
Mo1 O4 Mo4 103.9(4) . 2_576 ?
Mo2 O4 Mo1 107.5(4) . . ?
Mo2 O4 Mo4 148.1(5) . 2_576 ?
Mo1 O5 Mo1 104.1(4) . 2_576 ?
Mo1 O5 Mo2 101.3(4) . . ?
Mo1 O5 Mo3 152.2(5) . . ?
Mo2 O5 Mo1 96.6(4) . 2_576 ?
Mo3 O5 Mo1 96.8(3) . 2_576 ?
Mo3 O5 Mo2 94.1(4) . . ?
Mo2 O6 Mo3 115.0(5) . . ?
Mo3 O11 Mo4 117.2(5) . . ?
Mo5 O14 Mo4 156.9(6) . . ?
Mo5 O16 Ho1 146.0(5) . . ?
Mo6 O17 Mo5 116.6(5) . . ?
Mo6 O18 Ho1 148.9(6) . . ?
Mo6 O20 Mo7 96.5(3) . . ?
Mo6 O20 Mo8 98.6(3) . 2_677 ?
Mo7 O20 Mo8 96.4(3) . 2_677 ?
Mo8 O20 Mo6 148.5(5) . . ?
Mo8 O20 Mo7 101.8(4) . . ?
Mo8 O20 Mo8 104.6(4) . 2_677 ?
Mo7 O21 Mo6 112.9(5) . . ?
Mo5 O22 Mo8 103.4(4) 2_677 . ?
Mo7 O22 Mo5 149.1(5) . 2_677 ?
Mo7 O22 Mo8 106.4(4) . . ?
Mo5 O25 Mo6 91.1(3) 2_677 2_677 ?
Mo8 O25 Mo5 108.3(4) . 2_677 ?
Mo8 O25 Mo6 110.8(4) . 2_677 ?
Mo8 O26 Mo7 115.6(4) . 2_677 ?

_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.270
_oxdiff_exptl_absorpt_empirical_full_min 0.478

####################################################################### 
# 
# 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_pom80
_database_code_depnum_ccdc_archive 'CCDC 1887986'
loop_
_audit_author_name
_audit_author_address
'Kristof Van Hecke'
;Ghent University
Belgium
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2019-05-03 downloaded from the CCDC.
;
_audit_creation_date             2019-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Mo8 O33 Tm, 5(H4N), 7(H2O)'
_chemical_formula_sum            'H34 Mo8 N5 O40 Tm'
_chemical_formula_weight         1680.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 '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'
H H 0.0000 0.0000 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5985(2)
_cell_length_b                   12.9686(3)
_cell_length_c                   14.4308(3)
_cell_angle_alpha                76.014(2)
_cell_angle_beta                 85.8180(10)
_cell_angle_gamma                84.545(2)
_cell_volume                     1913.40(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25064
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      29.3760
_cell_measurement_theta_min      2.9100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.946
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.260
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.917
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1588
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-11 5 12 0.0734
11 -4 -12 0.0992
-4 -12 -18 0.0946
10 11 13 0.1517
0 15 -7 0.0598
-2 -15 7 0.0119
-7 -15 2 0.0523
5 -12 10 0.0708
13 11 4 0.1554
-12 3 -10 0.1449
-9 13 5 0.0824
8 -14 -5 0.0727
-1 -18 -9 0.0653
7 3 18 0.1278
9 6 -12 0.1005

_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.088
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-10.9951 4.9954 12.0092 0.5106 0.7107 0.4813
10.9955 -3.9957 -12.0093 -0.5387 -0.6642 -0.4968
-3.9981 -11.9919 -18.0149 -0.5121 -0.6547 0.5733
9.9957 10.9935 13.0111 0.2600 0.3660 -0.8754
0.0083 14.9962 -7.0065 -0.7630 0.6121 -0.1758
-2.0072 -14.9962 7.0064 0.7754 -0.5516 0.2954
-7.0031 -14.9953 2.0019 0.5633 -0.4608 0.6352
4.9894 -11.9978 10.0092 0.7934 -0.5877 -0.1943
12.9965 10.9955 4.0037 -0.1961 0.1661 -0.9809
-11.9895 3.0008 -10.0093 -0.4964 0.3814 0.7526
-8.9909 12.9941 5.0031 -0.0676 0.9370 0.2948
7.9910 -13.9938 -5.0031 0.1020 -0.9532 -0.2194
-1.0047 -17.9917 -9.0069 0.0760 -0.9152 0.4135
6.9926 2.9952 18.0155 0.7471 0.1457 -0.6127
9.0009 6.0007 -12.0098 -0.8082 -0.1391 -0.5328

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            63922
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.710
_diffrn_reflns_theta_min         2.566
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00  90.00   1.00    2.00    --   10.17-166.00-176.00   64
  2  ω     -6.00  61.00   1.00    2.00    --   10.17-116.00 -29.00   67
  3  ω    -62.00 -16.00   1.00    2.00    --  -11.03 116.00  58.00   46
  4  ω     -6.00  40.00   1.00    2.00    --  -11.03-116.00 -29.00   46
  5  ω    -66.00  43.00   1.00    2.00    --   10.17 -77.00-120.00  109
  6  ω    -18.00  83.00   1.00    2.00    --   10.17  57.00-180.00  101
  7  ω     35.00  99.00   1.00    2.00    --   10.17 178.00 150.00   64
  8  ω    -36.00  63.00   1.00    2.00    --  -11.03  38.00   0.00   99
  9  ω    -18.00  83.00   1.00    2.00    --   10.17  57.00  60.00  101
 10  ω    -18.00  83.00   1.00    2.00    --   10.17  57.00-120.00  101
 11  ω    -84.00 -37.00   1.00    2.00    --  -11.03 151.00  80.38   47
 12  ω    -84.00 -37.00   1.00    2.00    --  -11.03 151.00 -52.37   47
 13  ω    -66.00 -22.00   1.00    2.00    --  -11.03 123.00 174.16   44
 14  ω    -68.00 -24.00   1.00    2.00    --  -11.03 126.00-105.54   44
 15  ω    -85.00  13.00   1.00    2.00    --  -11.03 -38.00-120.00   98
 16  ω    -20.00  51.00   1.00    2.00    --   10.17 -99.00-180.00   71
 17  ω    -70.00 -39.00   1.00    2.00    --  -11.03 129.00   2.96   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0061992000
_diffrn_orient_matrix_UB_12      -0.0281883000
_diffrn_orient_matrix_UB_13      0.0485637000
_diffrn_orient_matrix_UB_21      -0.0302860000
_diffrn_orient_matrix_UB_22      0.0464934000
_diffrn_orient_matrix_UB_23      0.0121125000
_diffrn_orient_matrix_UB_31      -0.0598013000
_diffrn_orient_matrix_UB_32      -0.0155309000
_diffrn_orient_matrix_UB_33      -0.0082160000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8043
_reflns_number_total             9916
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.599
_refine_diff_density_min         -1.699
_refine_diff_density_rms         0.260
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         9916
_refine_ls_number_restraints     330
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.034
_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)+(0.0519P)²+11.3052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1120
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(O41A) = Uanis(O41B)
2. Others
 Sof(O41B)=1-FVAR(1)
 Sof(O41A)=FVAR(1)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tm1 Tm 0.42681(3) 0.10380(2) 0.30899(2) 0.01952(8) Uani 1 1 d . . . . .
Mo1 Mo -0.14374(5) 0.55702(4) -0.04241(4) 0.01271(11) Uani 1 1 d . . . . .
Mo2 Mo -0.06009(5) 0.31502(5) -0.06246(4) 0.01753(13) Uani 1 1 d . . . . .
Mo3 Mo -0.09019(5) 0.29096(5) 0.17005(4) 0.01785(13) Uani 1 1 d . . . . .
Mo4 Mo 0.06537(5) 0.43436(5) 0.27545(4) 0.01844(13) Uani 1 1 d . . . . .
Mo5 Mo 0.41805(5) 0.41863(4) 0.26719(4) 0.01455(12) Uani 1 1 d . . . . .
Mo6 Mo 0.60700(5) 0.28044(4) 0.43296(4) 0.01503(12) Uani 1 1 d . . . . .
Mo7 Mo 0.57880(5) 0.31808(4) 0.65094(4) 0.01411(12) Uani 1 1 d . . . . .
Mo8 Mo 0.64651(5) 0.54688(4) 0.51151(4) 0.01291(12) Uani 1 1 d . . . . .
O1 O -0.1097(4) 0.6570(4) -0.1587(3) 0.0164(9) Uani 1 1 d . . . . .
O2 O -0.1411(4) 0.6374(4) 0.0397(3) 0.0166(9) Uani 1 1 d . . . . .
O3 O -0.3005(4) 0.5378(4) -0.0414(3) 0.0174(9) Uani 1 1 d . . . . .
O4 O -0.0723(4) 0.4588(4) -0.1359(3) 0.0166(9) Uani 1 1 d . . . . .
O5 O -0.0780(4) 0.4232(3) 0.0388(3) 0.0142(9) Uani 1 1 d . . . . .
O6 O -0.0259(4) 0.2272(4) 0.0642(3) 0.0205(10) Uani 1 1 d . . . . .
O7 O 0.0251(5) 0.2453(4) -0.1356(4) 0.0304(12) Uani 1 1 d . . . . .
O8 O -0.2136(4) 0.2842(4) -0.0640(4) 0.0235(10) Uani 1 1 d . . . . .
O9 O -0.0533(5) 0.1799(4) 0.2578(4) 0.0304(12) Uani 1 1 d . . . . .
O10 O -0.2518(4) 0.2933(4) 0.1580(3) 0.0240(11) Uani 1 1 d . . . . .
O11 O -0.0963(4) 0.4008(4) 0.2370(3) 0.0194(10) Uani 1 1 d . . . . .
O12 O 0.0862(5) 0.3211(4) 0.3664(3) 0.0271(11) Uani 1 1 d . . . . .
O13 O 0.0032(5) 0.5321(5) 0.3295(3) 0.0290(12) Uani 1 1 d . . . . .
O14 O 0.2475(4) 0.4565(4) 0.2596(3) 0.0195(10) Uani 1 1 d . . . . .
O15 O 0.4832(4) 0.4977(4) 0.1647(3) 0.0179(9) Uani 1 1 d . . . . .
O16 O 0.4217(4) 0.2906(4) 0.2457(3) 0.0219(10) Uani 1 1 d . . . . .
O17 O 0.5960(4) 0.3817(4) 0.3204(3) 0.0160(9) Uani 1 1 d . . . . .
O18 O 0.5572(4) 0.1700(4) 0.3996(3) 0.0204(10) Uani 1 1 d . . . . .
O19 O 0.7668(4) 0.2550(4) 0.4456(3) 0.0214(10) Uani 1 1 d . . . . .
O20 O 0.5849(4) 0.4126(3) 0.5011(3) 0.0132(8) Uani 1 1 d . . . . .
O21 O 0.5497(4) 0.2247(4) 0.5714(3) 0.0163(9) Uani 1 1 d . . . . .
O22 O 0.5822(4) 0.4663(4) 0.6519(3) 0.0153(9) Uani 1 1 d . . . . .
O23 O 0.7369(4) 0.2784(4) 0.6665(3) 0.0194(10) Uani 1 1 d . . . . .
O24 O 0.5030(5) 0.2646(4) 0.7589(3) 0.0220(10) Uani 1 1 d . . . . .
O25 O 0.6105(4) 0.6561(4) 0.5765(3) 0.0160(9) Uani 1 1 d . . . . .
O26 O 0.6309(4) 0.6188(4) 0.3919(3) 0.0180(9) Uani 1 1 d . . . . .
O27 O 0.8055(4) 0.5162(4) 0.5198(3) 0.0196(10) Uani 1 1 d . . . . .
O28 O 0.2931(5) 0.1601(4) 0.4254(4) 0.0266(11) Uani 1 1 d . . . . .
O29 O 0.2903(5) -0.0343(4) 0.3767(4) 0.0307(12) Uani 1 1 d . . . . .
O30 O 0.2492(5) 0.1536(4) 0.2204(4) 0.0278(11) Uani 1 1 d . . . . .
O31 O 0.6098(6) 0.1275(5) 0.2143(4) 0.0378(14) Uani 1 1 d . . . . .
O32 O 0.5540(5) -0.0395(4) 0.3909(4) 0.0351(13) Uani 1 1 d . . . . .
O33 O 0.4395(5) -0.0087(4) 0.2005(4) 0.0320(12) Uani 1 1 d . . . . .
O34 O 0.4492(5) 0.6476(5) 0.9763(4) 0.0349(13) Uani 1 1 d . . . . .
O35 O 0.2819(6) 0.4348(5) 0.7853(4) 0.0401(14) Uani 1 1 d . . . . .
O36 O 0.2398(6) 0.8959(5) 0.1488(5) 0.0469(16) Uani 1 1 d . . . . .
O37 O 0.9731(6) 0.3202(6) 0.5522(5) 0.0485(16) Uani 1 1 d . . . . .
O38 O 0.4719(9) 0.1872(6) 0.9537(5) 0.069(2) Uani 1 1 d . . . . .
O39 O 0.2346(8) 0.1262(6) 0.0385(6) 0.070(2) Uani 1 1 d . . . . .
O40 O 0.9254(9) 0.0367(8) 0.7107(8) 0.095(3) Uani 1 1 d . . . . .
O42 O 0.9058(12) 0.0235(9) 0.0732(9) 0.112(4) Uani 1 1 d . . . . .
O43 O 0.2098(11) 0.9788(9) 0.5793(8) 0.109(4) Uani 1 1 d . . . . .
O44 O 0.3603(11) 0.9689(9) 0.9374(9) 0.114(4) Uani 1 1 d . . . . .
O45 O 0.1751(15) 0.2188(13) 0.6931(10) 0.154(5) Uani 1 1 d . . . . .
O41A O 0.9773(12) 0.0951(10) 0.4505(9) 0.0373(19) Uani 0.462(10) 1 d . . P A 1
O41B O 0.0556(10) 0.1172(9) 0.4719(8) 0.0373(19) Uani 0.538(10) 1 d . . P A 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
Tm1 O16 2.370(5) . ?
Tm1 O18 2.321(4) . ?
Tm1 O28 2.327(5) . ?
Tm1 O29 2.387(5) . ?
Tm1 O30 2.305(5) . ?
Tm1 O31 2.290(5) . ?
Tm1 O32 2.316(5) . ?
Tm1 O33 2.374(5) . ?
Mo1 O1 1.891(4) . ?
Mo1 O2 1.761(4) . ?
Mo1 O3 1.702(4) . ?
Mo1 O4 2.125(4) . ?
Mo1 O5 1.944(4) . ?
Mo1 O5 2.394(4) 2_565 ?
Mo2 O2 2.342(4) 2_565 ?
Mo2 O4 1.906(5) . ?
Mo2 O5 2.245(4) . ?
Mo2 O6 1.945(5) . ?
Mo2 O7 1.708(5) . ?
Mo2 O8 1.715(5) . ?
Mo3 O1 2.267(4) 2_565 ?
Mo3 O5 2.232(4) . ?
Mo3 O6 1.958(5) . ?
Mo3 O9 1.707(5) . ?
Mo3 O10 1.731(5) . ?
Mo3 O11 1.898(5) . ?
Mo4 O1 2.281(5) 2_565 ?
Mo4 O4 2.152(4) 2_565 ?
Mo4 O11 1.957(4) . ?
Mo4 O12 1.725(5) . ?
Mo4 O13 1.701(5) . ?
Mo4 O14 1.968(4) . ?
Mo5 O14 1.831(4) . ?
Mo5 O15 1.723(4) . ?
Mo5 O16 1.758(5) . ?
Mo5 O17 2.059(4) . ?
Mo5 O22 2.105(4) 2_666 ?
Mo5 O25 2.241(4) 2_666 ?
Mo6 O17 1.828(4) . ?
Mo6 O18 1.754(5) . ?
Mo6 O19 1.709(5) . ?
Mo6 O20 2.159(4) . ?
Mo6 O21 2.022(4) . ?
Mo6 O25 2.375(4) 2_666 ?
Mo7 O20 2.213(4) . ?
Mo7 O21 1.917(4) . ?
Mo7 O22 1.929(4) . ?
Mo7 O23 1.720(5) . ?
Mo7 O24 1.719(5) . ?
Mo7 O26 2.366(4) 2_666 ?
Mo8 O20 2.470(4) 2_666 ?
Mo8 O20 1.960(4) . ?
Mo8 O22 2.138(4) . ?
Mo8 O25 1.876(4) . ?
Mo8 O26 1.764(4) . ?
Mo8 O27 1.700(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
O16 Tm1 O29 141.35(17) . . ?
O16 Tm1 O33 118.35(18) . . ?
O18 Tm1 O16 73.05(16) . . ?
O18 Tm1 O28 74.33(17) . . ?
O18 Tm1 O29 122.99(17) . . ?
O18 Tm1 O33 140.07(17) . . ?
O28 Tm1 O16 80.70(17) . . ?
O28 Tm1 O29 72.28(18) . . ?
O28 Tm1 O33 142.32(18) . . ?
O30 Tm1 O16 72.58(16) . . ?
O30 Tm1 O18 140.96(17) . . ?
O30 Tm1 O28 82.37(18) . . ?
O30 Tm1 O29 76.80(18) . . ?
O30 Tm1 O32 144.81(18) . . ?
O30 Tm1 O33 74.27(18) . . ?
O31 Tm1 O16 75.70(19) . . ?
O31 Tm1 O18 76.77(19) . . ?
O31 Tm1 O28 146.89(18) . . ?
O31 Tm1 O29 138.85(19) . . ?
O31 Tm1 O30 111.6(2) . . ?
O31 Tm1 O32 80.7(2) . . ?
O31 Tm1 O33 70.47(19) . . ?
O32 Tm1 O16 142.01(17) . . ?
O32 Tm1 O18 72.85(17) . . ?
O32 Tm1 O28 105.5(2) . . ?
O32 Tm1 O29 73.39(18) . . ?
O32 Tm1 O33 79.78(19) . . ?
O33 Tm1 O29 73.85(19) . . ?
O1 Mo1 O4 77.03(19) . . ?
O1 Mo1 O5 77.01(16) . 2_565 ?
O1 Mo1 O5 142.67(19) . . ?
O2 Mo1 O1 100.6(2) . . ?
O2 Mo1 O4 158.31(18) . . ?
O2 Mo1 O5 77.40(17) . 2_565 ?
O2 Mo1 O5 97.99(19) . . ?
O3 Mo1 O1 105.3(2) . . ?
O3 Mo1 O2 102.9(2) . . ?
O3 Mo1 O4 98.48(19) . . ?
O3 Mo1 O5 177.51(19) . 2_565 ?
O3 Mo1 O5 101.6(2) . . ?
O4 Mo1 O5 81.10(15) . 2_565 ?
O5 Mo1 O4 73.84(18) . . ?
O5 Mo1 O5 75.87(18) . 2_565 ?
O4 Mo2 O2 80.75(17) . 2_565 ?
O4 Mo2 O5 71.76(17) . . ?
O4 Mo2 O6 142.98(19) . . ?
O5 Mo2 O2 70.38(15) . 2_565 ?
O6 Mo2 O2 78.15(17) . 2_565 ?
O6 Mo2 O5 72.62(18) . . ?
O7 Mo2 O2 82.5(2) . 2_565 ?
O7 Mo2 O4 104.5(2) . . ?
O7 Mo2 O5 152.9(2) . . ?
O7 Mo2 O6 102.5(2) . . ?
O7 Mo2 O8 104.8(2) . . ?
O8 Mo2 O2 172.0(2) . 2_565 ?
O8 Mo2 O4 100.2(2) . . ?
O8 Mo2 O5 102.2(2) . . ?
O8 Mo2 O6 96.9(2) . . ?
O5 Mo3 O1 73.66(15) . 2_565 ?
O6 Mo3 O1 82.87(17) . 2_565 ?
O6 Mo3 O5 72.70(18) . . ?
O9 Mo3 O1 92.4(2) . 2_565 ?
O9 Mo3 O5 162.3(2) . . ?
O9 Mo3 O6 95.2(2) . . ?
O9 Mo3 O10 105.5(2) . . ?
O9 Mo3 O11 102.0(2) . . ?
O10 Mo3 O1 161.4(2) . 2_565 ?
O10 Mo3 O5 89.54(19) . . ?
O10 Mo3 O6 99.9(2) . . ?
O10 Mo3 O11 97.3(2) . . ?
O11 Mo3 O1 73.78(17) . 2_565 ?
O11 Mo3 O5 84.88(18) . . ?
O11 Mo3 O6 151.41(19) . . ?
O4 Mo4 O1 68.83(16) 2_565 2_565 ?
O11 Mo4 O1 72.43(17) . 2_565 ?
O11 Mo4 O4 84.08(17) . 2_565 ?
O11 Mo4 O14 155.21(19) . . ?
O12 Mo4 O1 93.2(2) . 2_565 ?
O12 Mo4 O4 161.2(2) . 2_565 ?
O12 Mo4 O11 96.0(2) . . ?
O12 Mo4 O14 93.5(2) . . ?
O13 Mo4 O1 159.1(2) . 2_565 ?
O13 Mo4 O4 93.0(2) . 2_565 ?
O13 Mo4 O11 96.2(2) . . ?
O13 Mo4 O12 105.6(3) . . ?
O13 Mo4 O14 103.3(2) . . ?
O14 Mo4 O1 84.22(17) . 2_565 ?
O14 Mo4 O4 79.72(17) . 2_565 ?
O14 Mo5 O17 161.27(19) . . ?
O14 Mo5 O22 85.58(18) . 2_666 ?
O14 Mo5 O25 90.35(18) . 2_666 ?
O15 Mo5 O14 103.6(2) . . ?
O15 Mo5 O16 105.8(2) . . ?
O15 Mo5 O17 89.62(19) . . ?
O15 Mo5 O22 94.51(19) . 2_666 ?
O15 Mo5 O25 158.08(18) . 2_666 ?
O16 Mo5 O14 99.2(2) . . ?
O16 Mo5 O17 89.7(2) . . ?
O16 Mo5 O22 157.2(2) . 2_666 ?
O16 Mo5 O25 88.21(19) . 2_666 ?
O17 Mo5 O22 80.08(17) . 2_666 ?
O17 Mo5 O25 73.39(16) . 2_666 ?
O22 Mo5 O25 69.41(16) 2_666 2_666 ?
O17 Mo6 O20 85.78(18) . . ?
O17 Mo6 O21 150.50(19) . . ?
O17 Mo6 O25 74.22(17) . 2_666 ?
O18 Mo6 O17 101.0(2) . . ?
O18 Mo6 O20 154.83(19) . . ?
O18 Mo6 O21 92.4(2) . . ?
O18 Mo6 O25 84.29(19) . 2_666 ?
O19 Mo6 O17 103.4(2) . . ?
O19 Mo6 O18 105.8(2) . . ?
O19 Mo6 O20 95.99(19) . . ?
O19 Mo6 O21 97.9(2) . . ?
O19 Mo6 O25 169.94(19) . 2_666 ?
O20 Mo6 O25 74.18(15) . 2_666 ?
O21 Mo6 O20 71.84(17) . . ?
O21 Mo6 O25 81.20(16) . 2_666 ?
O20 Mo7 O26 71.30(15) . 2_666 ?
O21 Mo7 O20 72.55(17) . . ?
O21 Mo7 O22 143.07(18) . . ?
O21 Mo7 O26 79.98(17) . 2_666 ?
O22 Mo7 O20 71.74(16) . . ?
O22 Mo7 O26 80.00(17) . 2_666 ?
O23 Mo7 O20 101.29(19) . . ?
O23 Mo7 O21 96.9(2) . . ?
O23 Mo7 O22 99.0(2) . . ?
O23 Mo7 O26 172.50(19) . 2_666 ?
O24 Mo7 O20 153.74(19) . . ?
O24 Mo7 O21 104.4(2) . . ?
O24 Mo7 O22 103.3(2) . . ?
O24 Mo7 O23 105.0(2) . . ?
O24 Mo7 O26 82.46(19) . 2_666 ?
O20 Mo8 O20 75.89(18) . 2_666 ?
O20 Mo8 O22 72.86(17) . . ?
O22 Mo8 O20 80.03(15) . 2_666 ?
O25 Mo8 O20 76.83(16) . 2_666 ?
O25 Mo8 O20 141.36(19) . . ?
O25 Mo8 O22 75.88(18) . . ?
O26 Mo8 O20 98.50(19) . . ?
O26 Mo8 O20 76.25(17) . 2_666 ?
O26 Mo8 O22 156.12(18) . . ?
O26 Mo8 O25 101.0(2) . . ?
O27 Mo8 O20 178.72(19) . 2_666 ?
O27 Mo8 O20 102.8(2) . . ?
O27 Mo8 O22 99.71(19) . . ?
O27 Mo8 O25 104.3(2) . . ?
O27 Mo8 O26 103.9(2) . . ?
Mo1 O1 Mo3 112.05(19) . 2_565 ?
Mo1 O1 Mo4 108.0(2) . 2_565 ?
Mo3 O1 Mo4 92.56(16) 2_565 2_565 ?
Mo1 O2 Mo2 115.1(2) . 2_565 ?
Mo1 O4 Mo4 104.53(19) . 2_565 ?
Mo2 O4 Mo1 107.5(2) . . ?
Mo2 O4 Mo4 147.4(2) . 2_565 ?
Mo1 O5 Mo1 104.13(18) . 2_565 ?
Mo1 O5 Mo2 101.74(18) . . ?
Mo1 O5 Mo3 151.7(2) . . ?
Mo2 O5 Mo1 97.01(16) . 2_565 ?
Mo3 O5 Mo1 96.57(15) . 2_565 ?
Mo3 O5 Mo2 94.55(16) . . ?
Mo2 O6 Mo3 114.8(2) . . ?
Mo3 O11 Mo4 117.0(2) . . ?
Mo5 O14 Mo4 156.5(3) . . ?
Mo5 O16 Tm1 148.2(3) . . ?
Mo6 O17 Mo5 116.1(2) . . ?
Mo6 O18 Tm1 148.5(3) . . ?
Mo6 O20 Mo7 97.46(17) . . ?
Mo6 O20 Mo8 98.22(15) . 2_666 ?
Mo7 O20 Mo8 96.87(15) . 2_666 ?
Mo8 O20 Mo6 147.5(2) . . ?
Mo8 O20 Mo7 102.92(18) . . ?
Mo8 O20 Mo8 104.11(18) . 2_666 ?
Mo7 O21 Mo6 113.0(2) . . ?
Mo5 O22 Mo8 103.98(19) 2_666 . ?
Mo7 O22 Mo5 147.9(2) . 2_666 ?
Mo7 O22 Mo8 106.8(2) . . ?
Mo5 O25 Mo6 91.23(16) 2_666 2_666 ?
Mo8 O25 Mo5 108.3(2) . 2_666 ?
Mo8 O25 Mo6 110.55(18) . 2_666 ?
Mo8 O26 Mo7 115.5(2) . 2_666 ?

_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.470
_oxdiff_exptl_absorpt_empirical_full_min 0.649

####################################################################### 
# 
# 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_pom82
_database_code_depnum_ccdc_archive 'CCDC 1887987'
loop_
_audit_author_name
_audit_author_address
'Kristof Van Hecke'
;Ghent University
Belgium
;
_audit_update_record             
;
2019-04-17 deposited with the CCDC.	2019-05-03 downloaded from the CCDC.
;
_audit_creation_date             2019-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Lu Mo8 O33, 5(H4N), 7(H2O)'
_chemical_formula_sum            'H34 Lu Mo8 N5 O40'
_chemical_formula_weight         1687.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Lu Lu -0.4720 5.8584 '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'
N N 0.0061 0.0033 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5090(4)
_cell_length_b                   12.9322(3)
_cell_length_c                   14.3629(4)
_cell_angle_alpha                76.258(2)
_cell_angle_beta                 84.894(3)
_cell_angle_gamma                84.370(3)
_cell_volume                     1882.60(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12101
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      28.6650
_cell_measurement_theta_min      2.9120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.293
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.978
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             1593
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -17 -3 0.0219
-3 17 3 0.0219
-6 -1 -19 0.0559
8 -12 7 0.0522
9 8 17 0.0771
12 -2 -9 0.0322
-12 2 9 0.0172
4 18 3 0.0295
-4 -18 -3 0.0245

_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.044
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.9996 -16.9999 -2.9992 -0.1946 0.0367 0.9594
-2.9996 16.9999 2.9992 0.1946 -0.0367 -0.9594
-6.0303 -1.0084 -18.9906 0.9660 0.2964 0.0604
8.0166 -11.9957 6.9951 -0.7291 0.0376 0.7050
9.0293 8.0071 16.9903 -0.9346 0.0218 -0.4003
11.9971 -2.0032 -8.9999 -0.1666 0.9125 0.2637
-11.9971 2.0032 8.9999 0.1666 -0.9125 -0.2637
4.0056 18.0001 2.9971 -0.0809 0.3500 -0.9414
-4.0056 -18.0001 -2.9971 0.0809 -0.3500 0.9414

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.0873
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41947
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.792
_diffrn_reflns_theta_min         2.426
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     13.00  79.00   1.00   15.00    --   10.33-145.00  15.00   66
  2  ω      3.00  67.00   1.00   15.00    --   10.33-126.00-176.00   64
  3  ω    -14.00  85.00   1.00   15.00    --   10.33  38.00   0.00   99
  4  ω    -22.00  86.00   1.00   15.00    --   10.33  77.00 -90.00  108
  5  ω    -66.00  43.00   1.00   15.00    --   10.33 -77.00  60.00  109
  6  ω    -78.00 -33.00   1.00   15.00    --  -11.19 142.00 -17.55   45
  7  ω    -85.00  13.00   1.00   15.00    --  -11.19 -38.00-150.00   98
  8  ω    -20.00  30.00   1.00   15.00    --  -11.19 -99.00 150.00   50
  9  ω    -31.00  90.00   1.00   15.00    --   10.33  19.00 150.00  121
 10  ω    -87.00 -62.00   1.00   15.00    --  -11.19 154.00-169.32   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0409012000
_diffrn_orient_matrix_UB_12      0.0110144000
_diffrn_orient_matrix_UB_13      -0.0384634000
_diffrn_orient_matrix_UB_21      0.0533158000
_diffrn_orient_matrix_UB_22      0.0131130000
_diffrn_orient_matrix_UB_23      -0.0332326000
_diffrn_orient_matrix_UB_31      0.0102778000
_diffrn_orient_matrix_UB_32      -0.0539925000
_diffrn_orient_matrix_UB_33      -0.0035773000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6977
_reflns_number_total             9509
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.081
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.310
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         9509
_refine_ls_number_restraints     342
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0500
_refine_ls_restrained_S_all      1.032
_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)+(0.0386P)²+5.8696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1102
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(O41A) = Uanis(O41B)
Uanis(O42A) = Uanis(O42B)
Uanis(O45A) = Uanis(O45B)
2. Others
 Sof(O41B)=1-FVAR(1)
 Sof(O41A)=FVAR(1)
 Sof(O42B)=Sof(O42A)=FVAR(2)
 Sof(O45B)=1-FVAR(3)
 Sof(O45A)=FVAR(3)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu01 Lu 0.92570(3) 0.10220(3) 0.80797(2) 0.01647(10) Uani 1 1 d . . . . .
Mo1 Mo 0.35528(6) 0.55590(5) 0.45775(5) 0.01314(15) Uani 1 1 d . . . . .
Mo2 Mo 0.44499(7) 0.31423(5) 0.43591(5) 0.01636(16) Uani 1 1 d . . . . .
Mo3 Mo 0.40905(7) 0.28863(5) 0.66949(5) 0.01738(16) Uani 1 1 d . . . . .
Mo4 Mo 0.56179(7) 0.43312(6) 0.77674(5) 0.01739(16) Uani 1 1 d . . . . .
Mo5 Mo 0.91788(7) 0.41727(5) 0.76618(5) 0.01279(15) Uani 1 1 d . . . . .
Mo6 Mo 1.10657(7) 0.27882(5) 0.93108(5) 0.01370(15) Uani 1 1 d . . . . .
Mo7 Mo 1.07598(7) 0.31698(5) 1.15089(5) 0.01366(15) Uani 1 1 d . . . . .
Mo8 Mo 1.14816(6) 0.54503(5) 1.01183(5) 0.01186(15) Uani 1 1 d . . . . .
O1 O 0.3890(5) 0.6577(4) 0.3417(4) 0.0173(12) Uani 1 1 d . . . . .
O2 O 0.3550(5) 0.6386(4) 0.5401(4) 0.0158(12) Uani 1 1 d . . . . .
O3 O 0.1974(5) 0.5365(4) 0.4597(4) 0.0154(11) Uani 1 1 d . . . . .
O4 O 0.4310(5) 0.4600(4) 0.3627(4) 0.0169(12) Uani 1 1 d . . . . .
O5 O 0.4220(5) 0.4226(4) 0.5384(4) 0.0128(11) Uani 1 1 d . . . . .
O6 O 0.4776(5) 0.2263(4) 0.5627(4) 0.0193(12) Uani 1 1 d . . . . .
O7 O 0.5309(6) 0.2474(4) 0.3593(4) 0.0263(14) Uani 1 1 d . . . . .
O8 O 0.2898(6) 0.2828(4) 0.4354(4) 0.0245(14) Uani 1 1 d . . . . .
O9 O 0.4450(6) 0.1778(4) 0.7581(4) 0.0286(14) Uani 1 1 d . . . . .
O10 O 0.2474(5) 0.2911(4) 0.6565(4) 0.0210(13) Uani 1 1 d . . . . .
O11 O 0.4009(5) 0.3993(4) 0.7386(4) 0.0187(12) Uani 1 1 d . . . . .
O12 O 0.5818(6) 0.3210(5) 0.8683(4) 0.0273(14) Uani 1 1 d . . . . .
O13 O 0.4987(6) 0.5320(5) 0.8307(4) 0.0275(14) Uani 1 1 d . . . . .
O14 O 0.7458(5) 0.4559(4) 0.7607(4) 0.0176(12) Uani 1 1 d . . . . .
O15 O 0.9843(5) 0.4957(4) 0.6628(4) 0.0168(12) Uani 1 1 d . . . . .
O16 O 0.9221(5) 0.2887(4) 0.7437(4) 0.0164(12) Uani 1 1 d . . . . .
O17 O 1.0972(5) 0.3797(4) 0.8188(4) 0.0148(11) Uani 1 1 d . . . . .
O18 O 1.0553(5) 0.1683(4) 0.8968(4) 0.0170(12) Uani 1 1 d . . . . .
O19 O 1.2673(5) 0.2521(4) 0.9423(4) 0.0180(12) Uani 1 1 d . . . . .
O20 O 1.0847(5) 0.4121(4) 0.9998(4) 0.0120(11) Uani 1 1 d . . . . .
O21 O 1.0471(5) 0.2234(4) 1.0701(3) 0.0125(11) Uani 1 1 d . . . . .
O22 O 1.0813(5) 0.4659(4) 1.1522(4) 0.0123(11) Uani 1 1 d . . . . .
O23 O 1.2352(5) 0.2763(4) 1.1659(4) 0.0173(12) Uani 1 1 d . . . . .
O24 O 0.9985(5) 0.2634(4) 1.2592(4) 0.0193(12) Uani 1 1 d . . . . .
O25 O 1.1127(5) 0.6544(4) 1.0777(3) 0.0118(11) Uani 1 1 d . . . . .
O26 O 1.1347(5) 0.6188(4) 0.8916(4) 0.0156(12) Uani 1 1 d . . . . .
O27 O 1.3076(5) 0.5132(4) 1.0191(4) 0.0162(12) Uani 1 1 d . . . . .
O28 O 0.7894(6) 0.1637(4) 0.9218(4) 0.0256(14) Uani 1 1 d . . . . .
O29 O 0.7929(6) -0.0332(5) 0.8870(5) 0.0317(15) Uani 1 1 d . . . . .
O30 O 0.7526(6) 0.1501(4) 0.7159(5) 0.0276(14) Uani 1 1 d . . . . .
O31 O 1.1018(6) 0.1284(5) 0.7037(5) 0.0324(16) Uani 1 1 d . . . . .
O32 O 1.0623(6) -0.0383(5) 0.8810(5) 0.0310(15) Uani 1 1 d . . . . .
O33 O 0.9300(6) -0.0161(5) 0.7066(5) 0.0358(16) Uani 1 1 d . . . . .
O34 O 0.0464(7) 0.3456(5) 0.5193(5) 0.0385(17) Uani 1 1 d . . . . .
O35 O 0.2171(7) 0.5636(5) 0.7141(5) 0.0396(17) Uani 1 1 d . . . . .
O36 O 0.6804(7) 0.2240(5) 0.1909(5) 0.0405(17) Uani 1 1 d . . . . .
O37 O 0.4766(7) 0.3122(6) 0.0593(5) 0.0453(19) Uani 1 1 d . . . . .
O38 O 0.2715(8) 0.1115(6) 0.3398(6) 0.050(2) Uani 1 1 d . . . . .
O39 O 0.7012(9) 0.9818(7) 0.0874(7) 0.074(3) Uani 1 1 d . . . . .
O40 O 0.5512(10) 0.9469(8) 0.8268(8) 0.086(3) Uani 1 1 d . . . . .
O41A O 0.5082(13) 0.0144(9) 0.5983(10) 0.069(3) Uani 0.716(13) 1 d . . P A 1
O43 O 0.7386(13) 0.0348(9) 0.3278(9) 0.121(4) Uani 1 1 d . . . . .
O44 O 0.5274(14) 0.1088(10) 0.9610(10) 0.136(5) Uani 1 1 d . . . . .
O41B O 0.385(3) 0.027(2) 0.566(2) 0.069(3) Uani 0.284(13) 1 d . . P A 2
O42B O 0.8406(15) 0.1966(11) 0.5212(10) 0.050(4) Uani 0.536(16) 1 d . . P B 2
O42A O 0.9782(15) 0.1748(11) 0.4538(10) 0.050(4) Uani 0.536(16) 1 d . . P B 1
O45A O 0.8877(15) 0.0153(12) 0.4510(11) 0.055(3) Uani 0.515(11) 1 d . . P C 1
O45B O 0.7353(16) 0.1202(13) 0.5243(12) 0.055(3) Uani 0.485(11) 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu01 O16 2.367(5) . ?
Lu01 O18 2.295(5) . ?
Lu01 O28 2.310(5) . ?
Lu01 O29 2.357(6) . ?
Lu01 O30 2.294(6) . ?
Lu01 O31 2.274(6) . ?
Lu01 O32 2.305(6) . ?
Lu01 O33 2.345(6) . ?
Mo1 O1 1.892(5) . ?
Mo1 O2 1.773(5) . ?
Mo1 O3 1.699(5) . ?
Mo1 O4 2.111(5) . ?
Mo1 O5 1.940(5) . ?
Mo1 O5 2.391(5) 2_666 ?
Mo2 O2 2.321(5) 2_666 ?
Mo2 O4 1.926(5) . ?
Mo2 O5 2.245(5) . ?
Mo2 O6 1.944(6) . ?
Mo2 O7 1.701(5) . ?
Mo2 O8 1.719(6) . ?
Mo3 O1 2.278(5) 2_666 ?
Mo3 O5 2.239(5) . ?
Mo3 O6 1.949(5) . ?
Mo3 O9 1.712(6) . ?
Mo3 O10 1.722(6) . ?
Mo3 O11 1.917(5) . ?
Mo4 O1 2.283(5) 2_666 ?
Mo4 O4 2.146(5) 2_666 ?
Mo4 O11 1.943(5) . ?
Mo4 O12 1.720(6) . ?
Mo4 O13 1.699(5) . ?
Mo4 O14 1.969(5) . ?
Mo5 O14 1.832(6) . ?
Mo5 O15 1.721(5) . ?
Mo5 O16 1.763(5) . ?
Mo5 O17 2.063(5) . ?
Mo5 O22 2.122(5) 2_767 ?
Mo5 O25 2.221(5) 2_767 ?
Mo6 O17 1.821(5) . ?
Mo6 O18 1.763(5) . ?
Mo6 O19 1.705(6) . ?
Mo6 O20 2.165(4) . ?
Mo6 O21 2.019(5) . ?
Mo6 O25 2.384(5) 2_767 ?
Mo7 O20 2.225(5) . ?
Mo7 O21 1.925(5) . ?
Mo7 O22 1.937(5) . ?
Mo7 O23 1.721(6) . ?
Mo7 O24 1.714(5) . ?
Mo7 O26 2.367(6) 2_767 ?
Mo8 O20 2.467(5) 2_767 ?
Mo8 O20 1.954(5) . ?
Mo8 O22 2.125(5) . ?
Mo8 O25 1.872(5) . ?
Mo8 O26 1.774(5) . ?
Mo8 O27 1.692(5) . ?
O42B O45B 1.55(2) . ?

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
O18 Lu01 O16 73.11(19) . . ?
O18 Lu01 O28 74.6(2) . . ?
O18 Lu01 O29 119.0(2) . . ?
O18 Lu01 O32 72.8(2) . . ?
O18 Lu01 O33 141.9(2) . . ?
O28 Lu01 O16 79.51(19) . . ?
O28 Lu01 O29 70.9(2) . . ?
O28 Lu01 O33 139.5(2) . . ?
O29 Lu01 O16 142.02(19) . . ?
O30 Lu01 O16 72.72(19) . . ?
O30 Lu01 O18 142.07(19) . . ?
O30 Lu01 O28 83.5(2) . . ?
O30 Lu01 O29 80.6(2) . . ?
O30 Lu01 O32 144.9(2) . . ?
O30 Lu01 O33 71.9(2) . . ?
O31 Lu01 O16 73.97(19) . . ?
O31 Lu01 O18 79.8(2) . . ?
O31 Lu01 O28 147.4(2) . . ?
O31 Lu01 O29 140.8(2) . . ?
O31 Lu01 O30 105.9(2) . . ?
O31 Lu01 O32 80.1(2) . . ?
O31 Lu01 O33 72.0(2) . . ?
O32 Lu01 O16 140.04(19) . . ?
O32 Lu01 O28 110.4(2) . . ?
O32 Lu01 O29 74.4(2) . . ?
O32 Lu01 O33 77.6(2) . . ?
O33 Lu01 O16 120.7(2) . . ?
O33 Lu01 O29 73.8(2) . . ?
O1 Mo1 O4 77.1(2) . . ?
O1 Mo1 O5 77.5(2) . 2_666 ?
O1 Mo1 O5 143.3(2) . . ?
O2 Mo1 O1 99.3(2) . . ?
O2 Mo1 O4 158.1(2) . . ?
O2 Mo1 O5 77.2(2) . 2_666 ?
O2 Mo1 O5 98.7(2) . . ?
O3 Mo1 O1 105.0(2) . . ?
O3 Mo1 O2 102.3(2) . . ?
O3 Mo1 O4 99.4(2) . . ?
O3 Mo1 O5 102.0(2) . . ?
O3 Mo1 O5 177.5(2) . 2_666 ?
O4 Mo1 O5 80.96(19) . 2_666 ?
O5 Mo1 O4 74.3(2) . . ?
O5 Mo1 O5 75.7(2) . 2_666 ?
O4 Mo2 O2 81.5(2) . 2_666 ?
O4 Mo2 O5 71.46(19) . . ?
O4 Mo2 O6 142.9(2) . . ?
O5 Mo2 O2 70.68(18) . 2_666 ?
O6 Mo2 O2 77.7(2) . 2_666 ?
O6 Mo2 O5 72.8(2) . . ?
O7 Mo2 O2 83.3(2) . 2_666 ?
O7 Mo2 O4 103.6(3) . . ?
O7 Mo2 O5 153.9(2) . . ?
O7 Mo2 O6 104.1(3) . . ?
O7 Mo2 O8 104.8(3) . . ?
O8 Mo2 O2 171.1(2) . 2_666 ?
O8 Mo2 O4 99.8(3) . . ?
O8 Mo2 O5 101.3(2) . . ?
O8 Mo2 O6 96.5(3) . . ?
O5 Mo3 O1 73.72(19) . 2_666 ?
O6 Mo3 O1 82.6(2) . 2_666 ?
O6 Mo3 O5 72.8(2) . . ?
O9 Mo3 O1 92.5(3) . 2_666 ?
O9 Mo3 O5 163.0(2) . . ?
O9 Mo3 O6 96.0(3) . . ?
O9 Mo3 O10 105.9(3) . . ?
O9 Mo3 O11 101.2(3) . . ?
O10 Mo3 O1 160.9(2) . 2_666 ?
O10 Mo3 O5 88.8(2) . . ?
O10 Mo3 O6 100.0(2) . . ?
O10 Mo3 O11 97.6(2) . . ?
O11 Mo3 O1 73.5(2) . 2_666 ?
O11 Mo3 O5 84.7(2) . . ?
O11 Mo3 O6 150.9(2) . . ?
O4 Mo4 O1 68.70(18) 2_666 2_666 ?
O11 Mo4 O1 72.9(2) . 2_666 ?
O11 Mo4 O4 83.7(2) . 2_666 ?
O11 Mo4 O14 155.4(2) . . ?
O12 Mo4 O1 94.0(2) . 2_666 ?
O12 Mo4 O4 162.0(2) . 2_666 ?
O12 Mo4 O11 96.3(3) . . ?
O12 Mo4 O14 93.4(3) . . ?
O13 Mo4 O1 158.8(3) . 2_666 ?
O13 Mo4 O4 92.3(3) . 2_666 ?
O13 Mo4 O11 96.6(3) . . ?
O13 Mo4 O12 105.6(3) . . ?
O13 Mo4 O14 102.6(2) . . ?
O14 Mo4 O1 83.9(2) . 2_666 ?
O14 Mo4 O4 80.2(2) . 2_666 ?
O14 Mo5 O17 160.7(2) . . ?
O14 Mo5 O22 85.5(2) . 2_767 ?
O14 Mo5 O25 89.8(2) . 2_767 ?
O15 Mo5 O14 103.7(3) . . ?
O15 Mo5 O16 105.3(2) . . ?
O15 Mo5 O17 89.9(2) . . ?
O15 Mo5 O22 94.4(2) . 2_767 ?
O15 Mo5 O25 157.9(2) . 2_767 ?
O16 Mo5 O14 99.7(2) . . ?
O16 Mo5 O17 89.6(2) . . ?
O16 Mo5 O22 157.6(2) . 2_767 ?
O16 Mo5 O25 89.2(2) . 2_767 ?
O17 Mo5 O22 79.76(19) . 2_767 ?
O17 Mo5 O25 73.4(2) . 2_767 ?
O22 Mo5 O25 68.97(18) 2_767 2_767 ?
O17 Mo6 O20 85.6(2) . . ?
O17 Mo6 O21 150.5(2) . . ?
O17 Mo6 O25 73.7(2) . 2_767 ?
O18 Mo6 O17 100.7(2) . . ?
O18 Mo6 O20 155.0(2) . . ?
O18 Mo6 O21 92.6(2) . . ?
O18 Mo6 O25 84.6(2) . 2_767 ?
O19 Mo6 O17 103.4(2) . . ?
O19 Mo6 O18 105.7(2) . . ?
O19 Mo6 O20 96.2(2) . . ?
O19 Mo6 O21 98.1(2) . . ?
O19 Mo6 O25 169.7(2) . 2_767 ?
O20 Mo6 O25 73.84(18) . 2_767 ?
O21 Mo6 O20 72.12(18) . . ?
O21 Mo6 O25 81.56(19) . 2_767 ?
O20 Mo7 O26 71.18(18) . 2_767 ?
O21 Mo7 O20 72.51(19) . . ?
O21 Mo7 O22 143.0(2) . . ?
O21 Mo7 O26 79.8(2) . 2_767 ?
O22 Mo7 O20 71.61(19) . . ?
O22 Mo7 O26 80.38(19) . 2_767 ?
O23 Mo7 O20 101.3(2) . . ?
O23 Mo7 O21 96.9(2) . . ?
O23 Mo7 O22 98.7(2) . . ?
O23 Mo7 O26 172.4(2) . 2_767 ?
O24 Mo7 O20 154.0(2) . . ?
O24 Mo7 O21 104.3(2) . . ?
O24 Mo7 O22 103.8(2) . . ?
O24 Mo7 O23 104.7(3) . . ?
O24 Mo7 O26 82.8(2) . 2_767 ?
O20 Mo8 O20 75.8(2) . 2_767 ?
O20 Mo8 O22 73.56(19) . . ?
O22 Mo8 O20 80.12(19) . 2_767 ?
O25 Mo8 O20 76.91(19) . 2_767 ?
O25 Mo8 O20 141.7(2) . . ?
O25 Mo8 O22 75.70(19) . . ?
O26 Mo8 O20 98.6(2) . . ?
O26 Mo8 O20 76.3(2) . 2_767 ?
O26 Mo8 O22 156.3(2) . . ?
O26 Mo8 O25 100.5(2) . . ?
O27 Mo8 O20 103.0(2) . . ?
O27 Mo8 O20 178.8(2) . 2_767 ?
O27 Mo8 O22 99.8(2) . . ?
O27 Mo8 O25 104.2(2) . . ?
O27 Mo8 O26 103.8(3) . . ?
Mo1 O1 Mo3 111.6(3) . 2_666 ?
Mo1 O1 Mo4 107.5(2) . 2_666 ?
Mo3 O1 Mo4 92.40(19) 2_666 2_666 ?
Mo1 O2 Mo2 115.2(2) . 2_666 ?
Mo1 O4 Mo4 105.0(2) . 2_666 ?
Mo2 O4 Mo1 107.3(2) . . ?
Mo2 O4 Mo4 147.1(3) . 2_666 ?
Mo1 O5 Mo1 104.3(2) . 2_666 ?
Mo1 O5 Mo2 101.8(2) . . ?
Mo1 O5 Mo3 151.9(3) . . ?
Mo2 O5 Mo1 96.86(18) . 2_666 ?
Mo3 O5 Mo1 96.5(2) . 2_666 ?
Mo3 O5 Mo2 94.12(17) . . ?
Mo2 O6 Mo3 115.0(3) . . ?
Mo3 O11 Mo4 117.0(3) . . ?
Mo5 O14 Mo4 156.1(3) . . ?
Mo5 O16 Lu01 147.5(3) . . ?
Mo6 O17 Mo5 116.1(3) . . ?
Mo6 O18 Lu01 149.1(3) . . ?
Mo6 O20 Mo7 97.18(19) . . ?
Mo6 O20 Mo8 98.37(18) . 2_767 ?
Mo7 O20 Mo8 96.99(18) . 2_767 ?
Mo8 O20 Mo6 147.9(3) . . ?
Mo8 O20 Mo7 102.4(2) . . ?
Mo8 O20 Mo8 104.2(2) . 2_767 ?
Mo7 O21 Mo6 113.2(2) . . ?
Mo5 O22 Mo8 103.8(2) 2_767 . ?
Mo7 O22 Mo5 148.2(3) . 2_767 ?
Mo7 O22 Mo8 106.7(2) . . ?
Mo5 O25 Mo6 91.39(18) 2_767 2_767 ?
Mo8 O25 Mo5 109.1(2) . 2_767 ?
Mo8 O25 Mo6 110.6(2) . 2_767 ?
Mo8 O26 Mo7 115.5(3) . 2_767 ?

_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.557
_oxdiff_exptl_absorpt_empirical_full_min 0.791

