# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_111222
_database_code_depnum_ccdc_archive 'CCDC 1507117'
_audit_update_record             
;
2017-02-11 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H76 O100 P2 Pr3 Ta3 W15'
_chemical_formula_weight         5461.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   14.2949(15)
_cell_length_b                   19.000(2)
_cell_length_c                   16.6852(18)
_cell_angle_alpha                90
_cell_angle_beta                 108.847(2)
_cell_angle_gamma                90
_cell_volume                     4288.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3443
_cell_measurement_theta_min      2.807
_cell_measurement_theta_max      27.391

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.230
_exptl_crystal_F_000             4824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    25.668
_shelx_estimated_absorpt_T_min   0.035
_shelx_estimated_absorpt_T_max   0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0346
_exptl_absorpt_correction_T_max  0.5131
_exptl_absorpt_process_details   
'SADABS 2016/2 (Bruker, 2016) was used for absorption correction. R(int) was 0.1223 before and 0.0684 after correction. The Ratio of minimum to maximum transmission is 0.0674. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_reflns_number            18057
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.290
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_full        25.098
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             7634
_reflns_number_gt                5569
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1126P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7634
_refine_ls_number_parameters     485
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1888
_refine_ls_wR_factor_gt          0.1567
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.9736(10) 0.4005(7) 0.2512(9) 0.028(3) Uani 1 1 d . . . . .
O2 O 0.6200(11) 0.3610(7) 0.2097(9) 0.030(3) Uani 1 1 d . . . . .
O3 O 0.7585(11) 0.4312(8) 0.3314(10) 0.039(4) Uani 1 1 d . . . . .
O4 O 0.9594(15) 0.2500 0.2511(13) 0.028(5) Uani 1 2 d S TU P . .
O5 O 0.9006(12) 0.5232(8) 0.3041(11) 0.045(4) Uani 1 1 d . U . . .
O6 O 1.1400(14) 0.2500 0.2595(13) 0.025(4) Uani 1 2 d S T P . .
O7 O 0.9552(11) 0.4015(7) 0.4016(9) 0.030(3) Uani 1 1 d . . . . .
O8 O 1.1684(11) 0.3941(7) 0.2570(10) 0.033(4) Uani 1 1 d . . . . .
O9 O 0.7774(11) 0.3192(7) 0.4329(10) 0.032(3) Uani 1 1 d . U . . .
O10 O 1.1006(11) 0.3336(7) 0.3732(10) 0.033(4) Uani 1 1 d . . . . .
O11 O 1.0240(11) 0.3274(7) 0.1359(10) 0.032(3) Uani 1 1 d . U . . .
O12 O 1.1339(12) 0.3958(8) 0.5316(10) 0.038(4) Uani 1 1 d . . . . .
O13 O 1.1125(15) 0.2500 0.4980(15) 0.033(5) Uani 1 2 d S TU P . .
O14 O 0.8339(12) 0.3357(8) -0.0850(11) 0.038(4) Uani 1 1 d . . . . .
O15 O 0.7410(12) 0.5231(8) 0.0400(11) 0.041(4) Uani 1 1 d . U . . .
O16 O 0.7848(11) 0.4395(7) 0.1788(9) 0.030(3) Uani 1 1 d . . . . .
O17 O 0.7022(10) 0.3154(7) 0.0827(8) 0.023(3) Uani 1 1 d . . . . .
O18 O 0.8456(13) 0.2500 0.0583(12) 0.021(4) Uani 1 2 d S T P . .
O19 O 0.5964(13) 0.3784(9) 0.3643(12) 0.049(5) Uani 1 1 d . . . . .
O20 O 0.6509(16) 0.2500 0.3090(15) 0.035(5) Uani 1 2 d S TU P . .
O21 O 0.9383(14) 0.2500 0.3968(13) 0.027(4) Uani 1 2 d S TU P . .
O22 O 0.6735(12) 0.2500 -0.0541(11) 0.017(4) Uani 1 2 d S T P . .
O24 O 0.6011(11) 0.4315(7) 0.0664(10) 0.033(4) Uani 1 1 d . . . . .
O25 O 0.5368(15) 0.2500 0.1172(15) 0.034(5) Uani 1 2 d S T P . .
O26 O 0.4375(11) 0.3790(8) 0.0933(11) 0.039(4) Uani 1 1 d . . . . .
O29 O 0.6884(11) 0.4016(8) -0.2310(11) 0.038(4) Uani 1 1 d . U . . .
O30 O 0.6874(10) 0.4035(7) -0.0574(10) 0.031(3) Uani 1 1 d . U . . .
O31 O 0.7079(17) 0.2500 -0.2025(16) 0.040(5) Uani 1 2 d S TU P . .
O33 O 0.9608(12) 0.3217(8) 0.5302(11) 0.038(4) Uani 1 1 d . U . . .
O34 O 0.9886(14) 0.2500 -0.0009(13) 0.029(5) Uani 1 2 d S T P . .
O35 O 0.5484(11) 0.3233(7) -0.1741(10) 0.034(3) Uani 1 1 d . U . . .
O36 O 0.8632(11) 0.4012(7) 0.0619(10) 0.032(3) Uani 1 1 d . U . . .
O41 O 0.5063(10) 0.3197(7) -0.0228(9) 0.028(3) Uani 1 1 d . . . . .
O42 O 1.0143(12) 0.3958(9) -0.0105(12) 0.050(5) Uani 1 1 d . . . . .
O43 O 0.8153(10) 0.3153(7) 0.2774(9) 0.031(3) Uani 1 1 d . . . . .
O44 O 0.823(2) 0.2500 0.5916(19) 0.058(7) Uani 1 2 d S TU P . .
O66 O 0.3723(15) 0.2500 -0.1706(13) 0.029(5) Uani 1 2 d S T P . .
O1W O 0.56312(2) 0.52081(2) -0.22110(2) 0.085(8) Uani 1 1 d . . . . .
H1WA H 0.5301 0.4828 -0.2285 0.127 Uiso 1 1 d R U . . .
H1WB H 0.5247 0.5548 -0.2428 0.127 Uiso 1 1 d R U . . .
O2W O 0.79043(2) 0.52764(2) -0.13960(2) 0.087(7) Uani 1 1 d R U . . .
H2WA H 0.8521 0.5295 -0.1318 0.131 Uiso 1 1 d R U . . .
H2WB H 0.7783 0.4933 -0.1118 0.131 Uiso 1 1 d R U . . .
O3W O 0.61889(2) 0.63315(2) -0.31499(2) 0.081(8) Uani 1 1 d R . . . .
H3WA H 0.6522 0.6604 -0.2757 0.121 Uiso 1 1 d R U . . .
H3WB H 0.5603 0.6298 -0.3133 0.121 Uiso 1 1 d R U . . .
O4W O 0.52710(2) 0.49904(2) -0.40642(2) 0.103(9) Uani 1 1 d R . . . .
H4WA H 0.5151 0.5348 -0.4388 0.154 Uiso 1 1 d R U . . .
H4WB H 0.4836 0.4959 -0.3818 0.154 Uiso 1 1 d R U . . .
O5W O 0.72368(2) 0.56564(2) -0.42537(2) 0.055(5) Uani 1 1 d R U . . .
H5WA H 0.7467 0.6070 -0.4138 0.083 Uiso 1 1 d R U . . .
H5WB H 0.6686 0.5674 -0.4650 0.083 Uiso 1 1 d R U . . .
O6W O 0.69201(2) 0.42046(2) -0.41339(2) 0.102(9) Uani 1 1 d R . . . .
H6WA H 0.6590 0.3845 -0.4083 0.153 Uiso 1 1 d R U . . .
H6WB H 0.7506 0.4081 -0.4091 0.153 Uiso 1 1 d R U . . .
O7W O 0.86359(2) 0.46083(2) -0.28899(2) 0.082(7) Uani 1 1 d R . . . .
H7WA H 0.8575 0.4360 -0.3328 0.123 Uiso 1 1 d R U . . .
H7WB H 0.8852 0.4353 -0.2450 0.123 Uiso 1 1 d R U . . .
O8W O 0.24993(2) 0.32019(2) -0.05728(2) 0.149(14) Uani 1 1 d R U . . .
H8WA H 0.2897 0.2959 -0.0182 0.224 Uiso 1 1 d R U . . .
H8WB H 0.1991 0.3302 -0.0437 0.224 Uiso 1 1 d R U . . .
O9W O 0.25817(2) 0.37907(2) -0.21755(2) 0.116(10) Uani 1 1 d R U . . .
H9WA H 0.2612 0.3834 -0.2674 0.173 Uiso 1 1 d R U . . .
H9WB H 0.3148 0.3870 -0.1817 0.173 Uiso 1 1 d R U . . .
O11W O 0.05913(2) 0.32611(2) -0.29104(2) 0.071(6) Uani 1 1 d R . . . .
H11A H 0.0048 0.3042 -0.3006 0.106 Uiso 1 1 d R U . . .
H11B H 0.0694 0.3340 -0.3376 0.106 Uiso 1 1 d R U . . .
O12W O 0.23641(2) 0.25000(2) -0.33593(2) 0.055(7) Uani 1 2 d R TU P . .
H12A H 0.2986 0.2500 -0.3261 0.083 Uiso 1 2 d R U P . .
H12B H 0.2114 0.2865 -0.3641 0.083 Uiso 0.5 1 d R U P . .
O13W O 0.05104(2) 0.25000(2) -0.15137(2) 0.25(3) Uani 1 2 d DR TU P . .
H13A H 0.0002 0.2500 -0.1954 0.369 Uiso 1 2 d R U P . .
H13B H 0.0505 0.2865 -0.1221 0.369 Uiso 0.5 1 d R U P . .
O15W O 0.44062(2) 0.44671(2) 0.85493(2) 0.070(6) Uani 1 1 d R . . . .
O16W O 0.34249(2) 0.46661(2) 0.59338(2) 0.081(7) Uani 1 1 d R . . . .
O17W O 0.39193(2) 0.34332(2) 0.66777(2) 0.082(7) Uani 1 1 d R . . . .
O18W O -0.00428(2) 0.49057(2) 0.86965(2) 0.130(11) Uani 1 1 d R U . . .
O19W O 0.60093(2) 0.75000(2) 0.78623(2) 0.136(16) Uani 1 2 d R TU P . .
O20W O 0.78925(2) 0.75000(2) 0.92409(2) 0.10(2) Uani 0.5 2 d R TU P . .
O22W O 0.32318(2) 0.25000(2) 0.41937(2) 0.17(2) Uani 1 2 d R TU P . .
O23W O 0.85658(2) 0.45611(2) 0.54058(2) 0.075(7) Uani 1 1 d R . . . .
P1 P 0.73360(2) 0.25000(2) 0.04575(2) 0.0239(17) Uani 1 2 d R T P . .
P2 P 0.87976(2) 0.25000(2) 0.29658(2) 0.0241(17) Uani 1 2 d R T P . .
Pr1 Pr 0.69792(2) 0.51079(2) -0.29467(2) 0.0357(3) Uani 1 1 d R . . . .
Pr2 Pr 0.20094(2) 0.25000(2) -0.19486(2) 0.0369(4) Uani 1 2 d DR T P . .
Ta1 Ta 0.68748(2) 0.33963(2) -0.15196(2) 0.0291(2) Uani 1 1 d R . . . .
Ta2 Ta 0.50112(2) 0.25000(2) -0.11440(2) 0.0272(3) Uani 1 2 d R T P . .
W1 W 1.05091(2) 0.34009(2) 0.46599(2) 0.0304(2) Uani 1 1 d R . . . .
W2 W 0.86115(2) 0.25000(2) 0.50055(2) 0.0349(3) Uani 1 2 d R T P . .
W3 W 0.68309(2) 0.34699(2) 0.32373(2) 0.0334(3) Uani 1 1 d R . . . .
W5 W 1.07387(2) 0.33775(2) 0.25111(2) 0.0273(2) Uani 1 1 d R . . . .
W6 W 0.93559(2) 0.33876(2) 0.01672(2) 0.0308(2) Uani 1 1 d R . . . .
W7 W 0.54558(2) 0.34615(2) 0.08981(2) 0.0296(2) Uani 1 1 d R . . . .
W8 W 0.73310(2) 0.43487(2) 0.05440(2) 0.0299(2) Uani 1 1 d R . . . .
W9 W 0.86915(2) 0.43578(2) 0.28977(2) 0.0308(3) Uani 1 1 d R . . . .


_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
O1 W5 1.865(14) . ?
O1 W9 1.927(14) . ?
O2 W3 1.842(15) . ?
O2 W7 1.959(15) . ?
O3 W3 1.911(17) . ?
O3 W9 1.924(16) . ?
O4 P2 1.56(2) . ?
O4 W5 2.336(14) 4_565 ?
O4 W5 2.336(14) . ?
O5 W9 1.718(15) . ?
O6 W5 1.899(9) 4_565 ?
O6 W5 1.899(9) . ?
O7 W1 1.854(14) . ?
O7 W9 1.985(14) . ?
O8 W5 1.701(14) . ?
O8 Pr1 2.558(14) 3_765 ?
O9 W2 1.888(15) . ?
O9 W3 1.956(15) . ?
O10 W1 1.904(16) . ?
O10 W5 1.949(16) . ?
O11 W5 1.832(16) . ?
O11 W6 1.993(16) . ?
O12 W1 1.699(16) . ?
O13 W1 1.920(9) 4_565 ?
O13 W1 1.920(9) . ?
O14 W6 1.844(16) . ?
O14 Ta1 2.031(16) . ?
O15 W8 1.703(15) . ?
O16 W9 1.856(14) . ?
O16 W8 1.967(14) . ?
O17 P1 1.517(12) . ?
O17 W7 2.354(13) . ?
O17 W8 2.389(13) . ?
O18 P1 1.546(18) . ?
O18 W6 2.357(13) . ?
O18 W6 2.357(13) 4_565 ?
O19 W3 1.701(16) . ?
O20 W3 1.896(5) 4_565 ?
O20 W3 1.896(5) . ?
O21 P2 1.61(2) . ?
O21 W2 2.33(2) . ?
O21 W1 2.378(14) . ?
O21 W1 2.378(14) 4_565 ?
O22 P1 1.608(17) . ?
O22 Ta2 2.342(17) . ?
O22 Ta1 2.412(13) . ?
O22 Ta1 2.412(13) 4_565 ?
O24 W7 1.900(15) . ?
O24 W8 1.962(15) . ?
O25 W7 1.897(6) 4_565 ?
O25 W7 1.897(6) . ?
O26 W7 1.685(15) . ?
O29 Ta1 1.771(16) . ?
O29 Pr1 2.355(15) . ?
O30 W8 1.863(15) . ?
O30 Ta1 1.992(15) . ?
O31 Ta1 1.963(12) . ?
O31 Ta1 1.963(12) 4_565 ?
O33 W2 1.918(15) . ?
O33 W1 1.954(15) . ?
O34 W6 1.910(9) . ?
O34 W6 1.910(9) 4_565 ?
O35 Ta1 1.927(15) . ?
O35 Ta2 1.954(15) . ?
O36 W6 1.885(15) . ?
O36 W8 1.932(15) . ?
O41 W7 1.848(15) . ?
O41 Ta2 2.006(15) . ?
O42 W6 1.725(15) . ?
O43 P2 1.517(14) . ?
O43 W3 2.340(15) . ?
O43 W9 2.403(14) . ?
O44 W2 1.77(3) . ?
O66 Ta2 1.78(2) . ?
O66 Pr2 2.35(2) . ?
O1W Pr1 2.6047 . ?
O2W Pr1 2.5170 . ?
O3W Pr1 2.5590 . ?
O4W Pr1 2.5588 . ?
O5W Pr1 2.5488 . ?
O6W Pr1 2.6016 . ?
O7W Pr1 2.5246 . ?
O8W Pr2 2.5494 . ?
O9W Pr2 2.6507 . ?
O11W Pr2 2.5834 . ?
O12W Pr2 2.5629 . ?
O13W Pr2 2.4744 . ?
P1 O17 1.517(12) 4_565 ?
P2 O43 1.517(14) 4_565 ?
Pr1 O8 2.558(14) 3_765 ?
Pr2 O8W 2.5495 4_565 ?
Pr2 O11W 2.5834 4_565 ?
Pr2 O9W 2.6507 4_565 ?
Ta2 O35 1.955(15) 4_565 ?
Ta2 O41 2.006(15) 4_565 ?
W2 O9 1.888(15) 4_565 ?
W2 O33 1.918(15) 4_565 ?

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
W5 O1 W9 154.3(8) . . ?
W3 O2 W7 163.1(8) . . ?
W3 O3 W9 121.7(8) . . ?
P2 O4 W5 128.5(6) . 4_565 ?
P2 O4 W5 128.5(6) . . ?
W5 O4 W5 91.1(7) 4_565 . ?
W5 O6 W5 122.7(10) 4_565 . ?
W1 O7 W9 150.3(8) . . ?
W5 O8 Pr1 167.3(8) . 3_765 ?
W2 O9 W3 149.1(8) . . ?
W1 O10 W5 148.0(8) . . ?
W5 O11 W6 160.3(9) . . ?
W1 O13 W1 126.1(11) 4_565 . ?
W6 O14 Ta1 150.6(9) . . ?
W9 O16 W8 162.3(9) . . ?
P1 O17 W7 129.4(8) . . ?
P1 O17 W8 126.9(8) . . ?
W7 O17 W8 90.8(4) . . ?
P1 O18 W6 126.9(6) . . ?
P1 O18 W6 126.9(6) . 4_565 ?
W6 O18 W6 91.4(6) . 4_565 ?
W3 O20 W3 152.8(13) 4_565 . ?
P2 O21 W2 124.0(10) . . ?
P2 O21 W1 123.2(7) . . ?
W2 O21 W1 92.8(6) . . ?
P2 O21 W1 123.2(7) . 4_565 ?
W2 O21 W1 92.8(6) . 4_565 ?
W1 O21 W1 92.1(7) . 4_565 ?
P1 O22 Ta2 125.5(10) . . ?
P1 O22 Ta1 124.6(5) . . ?
Ta2 O22 Ta1 90.8(5) . . ?
P1 O22 Ta1 124.6(5) . 4_565 ?
Ta2 O22 Ta1 90.8(5) . 4_565 ?
Ta1 O22 Ta1 89.8(6) . 4_565 ?
W7 O24 W8 121.9(7) . . ?
W7 O25 W7 148.7(13) 4_565 . ?
Ta1 O29 Pr1 159.5(9) . . ?
W8 O30 Ta1 153.9(8) . . ?
Ta1 O31 Ta1 120.3(12) . 4_565 ?
W2 O33 W1 123.5(8) . . ?
W6 O34 W6 124.0(10) . 4_565 ?
Ta1 O35 Ta2 121.5(8) . . ?
W6 O36 W8 145.5(8) . . ?
W7 O41 Ta2 151.4(8) . . ?
P2 O43 W3 129.9(9) . . ?
P2 O43 W9 127.2(8) . . ?
W3 O43 W9 89.8(5) . . ?
Ta2 O66 Pr2 159.4(12) . . ?
O17 P1 O17 109.9(10) 4_565 . ?
O17 P1 O18 112.0(6) 4_565 . ?
O17 P1 O18 112.0(6) . . ?
O17 P1 O22 106.9(6) 4_565 . ?
O17 P1 O22 106.9(6) . . ?
O18 P1 O22 108.9(9) . . ?
O43 P2 O43 109.8(11) . 4_565 ?
O43 P2 O4 112.8(7) . . ?
O43 P2 O4 112.8(7) 4_565 . ?
O43 P2 O21 107.2(7) . . ?
O43 P2 O21 107.2(7) 4_565 . ?
O4 P2 O21 106.8(10) . . ?
O29 Pr1 O2W 74.7(4) . . ?
O29 Pr1 O7W 80.9(4) . . ?
O2W Pr1 O7W 80.5 . . ?
O29 Pr1 O5W 142.3(4) . . ?
O2W Pr1 O5W 130.9 . . ?
O7W Pr1 O5W 78.0 . . ?
O29 Pr1 O8 131.3(5) . 3_765 ?
O2W Pr1 O8 63.6(3) . 3_765 ?
O7W Pr1 O8 68.8(3) . 3_765 ?
O5W Pr1 O8 67.5(3) . 3_765 ?
O29 Pr1 O4W 94.1(4) . . ?
O2W Pr1 O4W 145.2 . . ?
O7W Pr1 O4W 131.1 . . ?
O5W Pr1 O4W 77.3 . . ?
O8 Pr1 O4W 134.6(3) 3_765 . ?
O29 Pr1 O3W 140.6(4) . . ?
O2W Pr1 O3W 94.8 . . ?
O7W Pr1 O3W 135.7 . . ?
O5W Pr1 O3W 72.2 . . ?
O8 Pr1 O3W 69.7(3) 3_765 . ?
O4W Pr1 O3W 72.9 . . ?
O29 Pr1 O6W 76.7(4) . . ?
O2W Pr1 O6W 138.0 . . ?
O7W Pr1 O6W 65.2 . . ?
O5W Pr1 O6W 66.2 . . ?
O8 Pr1 O6W 119.4(3) 3_765 . ?
O4W Pr1 O6W 66.4 . . ?
O3W Pr1 O6W 126.4 . . ?
O29 Pr1 O1W 72.1(4) . . ?
O2W Pr1 O1W 74.3 . . ?
O7W Pr1 O1W 146.9 . . ?
O5W Pr1 O1W 135.0 . . ?
O8 Pr1 O1W 116.1(3) 3_765 . ?
O4W Pr1 O1W 70.9 . . ?
O3W Pr1 O1W 68.5 . . ?
O6W Pr1 O1W 124.1 . . ?
O66 Pr2 O13W 154.5(5) . . ?
O66 Pr2 O8W 83.0(4) . . ?
O13W Pr2 O8W 75.4 . . ?
O66 Pr2 O8W 83.0(4) . 4_565 ?
O13W Pr2 O8W 75.4 . 4_565 ?
O8W Pr2 O8W 63.1 . 4_565 ?
O66 Pr2 O12W 69.7(5) . . ?
O13W Pr2 O12W 135.8 . . ?
O8W Pr2 O12W 138.5 . . ?
O8W Pr2 O12W 138.5 4_565 . ?
O66 Pr2 O11W 132.2(3) . . ?
O13W Pr2 O11W 66.6 . . ?
O8W Pr2 O11W 101.5 . . ?
O8W Pr2 O11W 141.7 4_565 . ?
O12W Pr2 O11W 77.2 . . ?
O66 Pr2 O11W 132.2(3) . 4_565 ?
O13W Pr2 O11W 66.6 . 4_565 ?
O8W Pr2 O11W 141.7 . 4_565 ?
O8W Pr2 O11W 101.5 4_565 4_565 ?
O12W Pr2 O11W 77.2 . 4_565 ?
O11W Pr2 O11W 68.1 . 4_565 ?
O66 Pr2 O9W 70.85(10) . . ?
O13W Pr2 O9W 112.2 . . ?
O8W Pr2 O9W 68.7 . . ?
O8W Pr2 O9W 127.2 4_565 . ?
O12W Pr2 O9W 73.0 . . ?
O11W Pr2 O9W 67.0 . . ?
O11W Pr2 O9W 130.2 4_565 . ?
O66 Pr2 O9W 70.85(10) . 4_565 ?
O13W Pr2 O9W 112.2 . 4_565 ?
O8W Pr2 O9W 127.2 . 4_565 ?
O8W Pr2 O9W 68.7 4_565 4_565 ?
O12W Pr2 O9W 73.0 . 4_565 ?
O11W Pr2 O9W 130.2 . 4_565 ?
O11W Pr2 O9W 67.0 4_565 4_565 ?
O9W Pr2 O9W 135.4 . 4_565 ?
O29 Ta1 O35 102.7(7) . . ?
O29 Ta1 O31 102.6(8) . . ?
O35 Ta1 O31 93.7(8) . . ?
O29 Ta1 O30 100.8(6) . . ?
O35 Ta1 O30 89.1(6) . . ?
O31 Ta1 O30 155.1(8) . . ?
O29 Ta1 O14 100.4(7) . . ?
O35 Ta1 O14 156.3(7) . . ?
O31 Ta1 O14 86.2(8) . . ?
O30 Ta1 O14 81.4(6) . . ?
O29 Ta1 O22 174.7(6) . . ?
O35 Ta1 O22 73.1(6) . . ?
O31 Ta1 O22 74.6(7) . . ?
O30 Ta1 O22 82.7(5) . . ?
O14 Ta1 O22 84.1(6) . . ?
O66 Ta2 O35 101.6(7) . . ?
O66 Ta2 O35 101.6(7) . 4_565 ?
O35 Ta2 O35 90.8(9) . 4_565 ?
O66 Ta2 O41 100.3(6) . 4_565 ?
O35 Ta2 O41 157.6(6) . 4_565 ?
O35 Ta2 O41 89.1(6) 4_565 4_565 ?
O66 Ta2 O41 100.3(6) . . ?
O35 Ta2 O41 89.1(6) . . ?
O35 Ta2 O41 157.6(6) 4_565 . ?
O41 Ta2 O41 82.6(8) 4_565 . ?
O66 Ta2 O22 174.0(8) . . ?
O35 Ta2 O22 74.3(5) . . ?
O35 Ta2 O22 74.3(5) 4_565 . ?
O41 Ta2 O22 84.1(5) 4_565 . ?
O41 Ta2 O22 84.1(5) . . ?
O12 W1 O7 102.3(6) . . ?
O12 W1 O10 101.4(7) . . ?
O7 W1 O10 88.3(6) . . ?
O12 W1 O13 102.3(8) . . ?
O7 W1 O13 155.3(7) . . ?
O10 W1 O13 84.9(8) . . ?
O12 W1 O33 101.8(7) . . ?
O7 W1 O33 86.3(7) . . ?
O10 W1 O33 156.8(7) . . ?
O13 W1 O33 90.7(8) . . ?
O12 W1 O21 169.6(7) . . ?
O7 W1 O21 85.1(5) . . ?
O10 W1 O21 86.0(7) . . ?
O13 W1 O21 70.8(6) . . ?
O33 W1 O21 71.0(7) . . ?
O44 W2 O9 101.7(8) . . ?
O44 W2 O9 101.7(8) . 4_565 ?
O9 W2 O9 88.3(9) . 4_565 ?
O44 W2 O33 100.7(8) . 4_565 ?
O9 W2 O33 157.5(7) . 4_565 ?
O9 W2 O33 86.2(7) 4_565 4_565 ?
O44 W2 O33 100.7(8) . . ?
O9 W2 O33 86.2(7) . . ?
O9 W2 O33 157.5(7) 4_565 . ?
O33 W2 O33 90.6(10) 4_565 . ?
O44 W2 O21 170.3(10) . . ?
O9 W2 O21 85.2(6) . . ?
O9 W2 O21 85.2(6) 4_565 . ?
O33 W2 O21 72.6(6) 4_565 . ?
O33 W2 O21 72.6(6) . . ?
O19 W3 O2 100.6(8) . . ?
O19 W3 O20 102.4(9) . . ?
O2 W3 O20 89.4(8) . . ?
O19 W3 O3 98.5(8) . . ?
O2 W3 O3 91.5(7) . . ?
O20 W3 O3 158.6(8) . . ?
O19 W3 O9 95.5(8) . . ?
O2 W3 O9 163.8(6) . . ?
O20 W3 O9 85.6(8) . . ?
O3 W3 O9 87.7(6) . . ?
O19 W3 O43 172.7(7) . . ?
O2 W3 O43 82.8(6) . . ?
O20 W3 O43 84.0(7) . . ?
O3 W3 O43 74.9(6) . . ?
O9 W3 O43 81.4(6) . . ?
O8 W5 O11 99.2(7) . . ?
O8 W5 O1 101.2(6) . . ?
O11 W5 O1 91.8(6) . . ?
O8 W5 O6 100.4(7) . . ?
O11 W5 O6 89.9(8) . . ?
O1 W5 O6 157.8(7) . . ?
O8 W5 O10 94.6(7) . . ?
O11 W5 O10 166.1(6) . . ?
O1 W5 O10 85.2(6) . . ?
O6 W5 O10 87.9(7) . . ?
O8 W5 O4 172.8(6) . . ?
O11 W5 O4 83.6(7) . . ?
O1 W5 O4 85.3(6) . . ?
O6 W5 O4 72.9(6) . . ?
O10 W5 O4 82.6(7) . . ?
O42 W6 O14 99.5(8) . . ?
O42 W6 O36 101.4(8) . . ?
O14 W6 O36 90.9(7) . . ?
O42 W6 O34 100.9(8) . . ?
O14 W6 O34 93.7(8) . . ?
O36 W6 O34 156.1(7) . . ?
O42 W6 O11 94.2(7) . . ?
O14 W6 O11 166.3(6) . . ?
O36 W6 O11 85.6(6) . . ?
O34 W6 O11 84.4(7) . . ?
O42 W6 O18 172.4(7) . . ?
O14 W6 O18 84.5(7) . . ?
O36 W6 O18 84.9(5) . . ?
O34 W6 O18 72.2(6) . . ?
O11 W6 O18 81.9(6) . . ?
O26 W7 O41 98.9(7) . . ?
O26 W7 O25 102.5(8) . . ?
O41 W7 O25 87.8(8) . . ?
O26 W7 O24 98.0(7) . . ?
O41 W7 O24 91.9(6) . . ?
O25 W7 O24 159.3(7) . . ?
O26 W7 O2 96.5(7) . . ?
O41 W7 O2 164.5(6) . . ?
O25 W7 O2 87.1(8) . . ?
O24 W7 O2 87.8(6) . . ?
O26 W7 O17 172.6(6) . . ?
O41 W7 O17 82.1(5) . . ?
O25 W7 O17 84.9(7) . . ?
O24 W7 O17 74.6(5) . . ?
O2 W7 O17 82.9(5) . . ?
O15 W8 O30 101.1(7) . . ?
O15 W8 O36 103.2(7) . . ?
O30 W8 O36 88.8(6) . . ?
O15 W8 O24 99.0(7) . . ?
O30 W8 O24 93.1(6) . . ?
O36 W8 O24 156.9(6) . . ?
O15 W8 O16 94.9(7) . . ?
O30 W8 O16 163.9(5) . . ?
O36 W8 O16 85.4(6) . . ?
O24 W8 O16 86.6(6) . . ?
O15 W8 O17 171.4(6) . . ?
O30 W8 O17 82.3(5) . . ?
O36 W8 O17 84.7(5) . . ?
O24 W8 O17 72.7(5) . . ?
O16 W8 O17 82.2(5) . . ?
O5 W9 O16 99.2(7) . . ?
O5 W9 O3 101.7(8) . . ?
O16 W9 O3 91.0(7) . . ?
O5 W9 O1 100.7(7) . . ?
O16 W9 O1 90.2(6) . . ?
O3 W9 O1 157.1(6) . . ?
O5 W9 O7 97.6(7) . . ?
O16 W9 O7 163.0(5) . . ?
O3 W9 O7 88.7(6) . . ?
O1 W9 O7 83.6(6) . . ?
O5 W9 O43 174.7(7) . . ?
O16 W9 O43 82.1(6) . . ?
O3 W9 O43 73.2(6) . . ?
O1 W9 O43 84.3(5) . . ?
O7 W9 O43 81.5(5) . . ?

_refine_diff_density_max         4.774
_refine_diff_density_min         -4.095
_refine_diff_density_rms         0.852

####################################################################### 
# 
# 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_111333
_database_code_depnum_ccdc_archive 'CCDC 1507115'
_audit_update_record             
;
2017-02-11 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H76 La3 O100 P2 Ta3 W15'
_chemical_formula_weight         5455.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   14.3527(3)
_cell_length_b                   18.9578(4)
_cell_length_c                   16.8222(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.3113(12)
_cell_angle_gamma                90
_cell_volume                     4319.71(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9735
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      25.0

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.195
_exptl_crystal_F_000             4812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    25.276
_shelx_estimated_absorpt_T_min   0.033
_shelx_estimated_absorpt_T_max   0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0334
_exptl_absorpt_correction_T_max  0.6319
_exptl_absorpt_process_details   
'SADABS 2016/2 (Bruker, 2016) was used for absorption correction. R(int) was 0.1872 before and 0.0842 after correction. The Ratio of minimum to maximum transmission is 0.0522. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_reflns_number            35702
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.503
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7841
_reflns_number_gt                6253
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7841
_refine_ls_number_parameters     495
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0797
_refine_ls_wR_factor_ref         0.2539
_refine_ls_wR_factor_gt          0.2270
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.69617(9) 0.48712(6) 0.70641(9) 0.0321(3) Uani 1 1 d . . . . .
La2 La 0.19381(13) 0.7500 0.80572(13) 0.0348(4) Uani 1 2 d S T P . .
O7 O 0.8277(18) 0.7500 1.5877(16) 0.044(6) Uani 1 2 d S TU P . .
O8 O 0.9679(11) 0.6793(7) 1.5318(10) 0.030(3) Uani 1 1 d . U . . .
O9 O 1.1358(12) 0.6036(9) 1.5319(12) 0.043(4) Uani 1 1 d . . . . .
O10 O 1.1145(16) 0.7500 1.5062(17) 0.038(6) Uani 1 2 d S T P . .
O11 O 0.9401(14) 0.7500 1.3909(12) 0.022(4) Uani 1 2 d S TU P . .
O12 O 1.1012(10) 0.6658(7) 1.3728(9) 0.024(3) Uani 1 1 d . U . . .
O13 O 0.7783(11) 0.6824(9) 1.4254(11) 0.039(4) Uani 1 1 d . . . . .
O14 O 0.5953(15) 0.6237(11) 1.3598(13) 0.056(5) Uani 1 1 d . U . . .
O15 O 0.6517(17) 0.7500 1.3065(15) 0.038(5) Uani 1 2 d S T P . .
O16 O 0.7596(12) 0.5689(9) 1.3302(11) 0.040(4) Uani 1 1 d . U . . .
O17 O 0.8996(14) 0.4756(9) 1.3033(13) 0.050(5) Uani 1 1 d . . . . .
O18 O 0.9532(11) 0.5980(8) 1.3983(11) 0.037(4) Uani 1 1 d . . . . .
O19 O 0.9696(11) 0.5994(8) 1.2495(10) 0.033(3) Uani 1 1 d . U . . .
O20 O 1.1686(11) 0.6052(8) 1.2579(10) 0.035(3) Uani 1 1 d . . . . .
O21 O 1.1425(15) 0.7500 1.2646(13) 0.027(4) Uani 1 2 d S TU P . .
O22 O 0.9578(14) 0.7500 1.2508(13) 0.024(4) Uani 1 2 d S TU P . .
O26 O 1.0185(10) 0.6718(7) 1.1351(9) 0.026(3) Uani 1 1 d . U . . .
O27 O 1.0098(12) 0.6039(10) 0.9889(13) 0.052(5) Uani 1 1 d . . . . .
O28 O 0.9846(17) 0.7500 0.9976(17) 0.043(6) Uani 1 2 d S T P . .
O29 O 0.8577(10) 0.5988(7) 1.0604(9) 0.029(3) Uani 1 1 d . . . . .
O30 O 0.8408(15) 0.7500 1.0572(13) 0.027(4) Uani 1 2 d S TU P . .
O31 O 0.8283(11) 0.6630(7) 0.9162(10) 0.028(3) Uani 1 1 d . U . . .
O32 O 0.7417(13) 0.4755(9) 1.0400(12) 0.045(4) Uani 1 1 d . U . . .
O33 O 0.7844(11) 0.5607(7) 1.1768(9) 0.027(3) Uani 1 1 d . . . . .
O34 O 0.6039(11) 0.5679(8) 1.0687(10) 0.033(3) Uani 1 1 d . . . . .
O35 O 0.7013(10) 0.6837(7) 1.0820(9) 0.026(3) Uani 1 1 d . . . . .
O36 O 0.6836(11) 0.5957(7) 0.9454(11) 0.036(4) Uani 1 1 d . . . . .
O37 O 0.6206(12) 0.6403(9) 1.2069(10) 0.037(4) Uani 1 1 d . U . . .
O38 O 0.4352(10) 0.6214(8) 1.0955(10) 0.033(3) Uani 1 1 d . . . . .
O39 O 0.5389(15) 0.7500 1.1196(13) 0.030(5) Uani 1 2 d S T P . .
O40 O 0.5048(10) 0.6792(7) 0.9759(9) 0.027(3) Uani 1 1 d . U . . .
O41 O 0.3679(15) 0.7500 0.8305(15) 0.033(5) Uani 1 2 d S T P . .
O42 O 0.5438(10) 0.6767(7) 0.8285(9) 0.025(3) Uani 1 1 d . U . . .
O43 O 0.6719(14) 0.7500 0.9466(13) 0.026(4) Uani 1 2 d S TU P . .
O44 O 0.6824(12) 0.6002(8) 0.7701(11) 0.036(4) Uani 1 1 d . . . . .
O45 O 0.6969(15) 0.7500 0.7960(14) 0.031(5) Uani 1 2 d S T P . .
O22W O 0.3874(18) 0.7500 0.2034(16) 0.043(5) Uani 1 2 d S TU P . .
O57 O 0.81670(2) 0.68392(2) 1.27428(2) 0.039(4) Uani 1 1 d . . . . .
O2W O 0.88939(2) 0.68527(2) 0.76531(2) 0.139(16) Uani 1 1 d R . . . .
O3W O 0.99415(2) 0.51048(2) 0.86961(2) 0.104(10) Uani 1 1 d R . . . .
O4W O 0.23192(2) 0.67408(2) 0.93742(2) 0.110(10) Uani 1 1 d R U . . .
H4WA H 0.2867 0.6885 0.9745 0.165 Uiso 1 1 d R U . . .
H4WB H 0.2380 0.6301 0.9252 0.165 Uiso 1 1 d R U . . .
O5W O 0.24936(2) 0.62225(2) 0.78649(2) 0.060(5) Uani 1 1 d R . . . .
H5WA H 0.3064 0.6139 0.8245 0.090 Uiso 1 1 d R U . . .
H5WB H 0.2544 0.6181 0.7366 0.090 Uiso 1 1 d R U . . .
O6W O 0.23038(2) 0.75000(2) 0.66579(2) 0.038(5) Uani 1 2 d R T P . .
H6WA H 0.2939 0.7500 0.6763 0.057 Uiso 1 2 d R U P . .
H6WB H 0.2049 0.7875 0.6369 0.057 Uiso 0.5 1 d R U P . .
O7W O 0.05805(2) 0.67282(2) 0.70556(2) 0.058(5) Uani 1 1 d R . . . .
H7WA H 0.0161 0.6607 0.7305 0.087 Uiso 1 1 d R U . . .
H7WB H 0.0847 0.6352 0.6928 0.087 Uiso 1 1 d R U . . .
O8W O 0.03717(2) 0.75000(2) 0.85800(2) 0.18(2) Uani 1 2 d R TU P . .
H8WA H 0.0511 0.7739 0.9046 0.273 Uiso 0.5 1 d R U P . .
H8WB H 0.0225 0.7068 0.8668 0.273 Uiso 0.5 1 d R U P . .
O9W O 0.55717(2) 0.47517(2) 0.76758(2) 0.060(5) Uani 1 1 d R U . . .
H9WA H 0.5042 0.4598 0.7290 0.089 Uiso 1 1 d R U . . .
H9WB H 0.5453 0.5162 0.7853 0.089 Uiso 1 1 d R U . . .
O10W O 0.68839(2) 0.57815(2) 0.59101(2) 0.095(8) Uani 1 1 d R U . . .
H10A H 0.6304 0.5978 0.5736 0.142 Uiso 1 1 d R U . . .
H10B H 0.6994 0.5570 0.5491 0.142 Uiso 1 1 d R U . . .
O11W O 0.53258(2) 0.50534(2) 0.59526(2) 0.089(8) Uani 1 1 d R U . . .
H11A H 0.4929 0.4717 0.5989 0.134 Uiso 1 1 d R U . . .
H11B H 0.5391 0.5044 0.5457 0.134 Uiso 1 1 d R U . . .
O12W O 0.61914(2) 0.36081(2) 0.68705(2) 0.036(3) Uani 1 1 d R U . . .
H12A H 0.6657 0.3295 0.6950 0.053 Uiso 1 1 d R U . . .
H12B H 0.5775 0.3567 0.6362 0.053 Uiso 1 1 d R U . . .
O13W O 0.72051(2) 0.42740(2) 0.57486(2) 0.037(4) Uani 1 1 d R . . . .
H13A H 0.7289 0.3822 0.5835 0.055 Uiso 1 1 d R U . . .
H13B H 0.7723 0.4454 0.5666 0.055 Uiso 1 1 d R U . . .
O14W O 0.86650(2) 0.53806(2) 0.71497(2) 0.076(7) Uani 1 1 d R . . . .
H14A H 0.8586 0.5801 0.6930 0.113 Uiso 1 1 d R U . . .
H14B H 0.8936 0.5108 0.6872 0.113 Uiso 1 1 d R U . . .
O15W O 0.78370(2) 0.47622(2) 0.86060(2) 0.109(9) Uani 1 1 d R U . . .
H15A H 0.8457 0.4865 0.8710 0.163 Uiso 1 1 d R U . . .
H15B H 0.7785 0.4330 0.8759 0.163 Uiso 1 1 d R U . . .
O16W O 0.44012(2) 0.55143(2) 0.84850(2) 0.046(4) Uani 1 1 d R . . . .
O17W O 0.32001(2) 0.75000(2) 0.40160(2) 0.049(6) Uani 1 2 d R TU P . .
O18W O 0.34450(2) 0.53248(2) 0.58674(2) 0.057(5) Uani 1 1 d R . . . .
O19W O 0.13015(2) 0.45783(2) 0.45460(2) 0.062(6) Uani 1 1 d R . . . .
O20W O 0.38797(2) 0.65597(2) 0.67137(2) 0.052(5) Uani 1 1 d R . . . .
O21W O 0.43520(2) 0.75000(2) 0.56370(2) 0.093(13) Uani 1 2 d R T P . .
P1 P 0.87954(2) 0.75000(2) 1.29502(2) 0.0206(15) Uani 1 2 d R T P . .
P2 P 0.73000(2) 0.75000(2) 1.04561(2) 0.0217(14) Uani 1 2 d R TU P . .
Ta1 Ta 0.68253(2) 0.66037(2) 0.84890(2) 0.0279(3) Uani 1 1 d R . . . .
Ta2 Ta 0.49776(2) 0.75000(2) 0.88650(2) 0.0253(3) Uani 1 2 d R T P . .
W1 W 0.93146(2) 0.66090(2) 1.01613(2) 0.0307(3) Uani 1 1 d R . . . .
W2 W 0.73070(2) 0.56465(2) 1.05421(2) 0.0288(3) Uani 1 1 d R . . . .
W3 W 0.54449(2) 0.65345(2) 1.08934(2) 0.0287(3) Uani 1 1 d R . . . .
W4 W 1.07117(2) 0.66223(2) 1.24922(2) 0.0257(3) Uani 1 1 d R . . . .
W5 W 0.86801(2) 0.56407(2) 1.28817(2) 0.0322(3) Uani 1 1 d R . . . .
W6 W 0.68405(2) 0.65282(2) 1.32205(2) 0.0365(3) Uani 1 1 d R . . . .
W7 W 1.05121(2) 0.65974(2) 1.46356(2) 0.0264(3) Uani 1 1 d R . . . .
W8 W 0.86259(2) 0.75000(2) 1.49814(2) 0.0313(3) Uani 1 2 d R 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
La1 O44 2.433(15) . ?
La1 O15W 2.4887(15) . ?
La1 O11W 2.4950(14) . ?
La1 O20 2.533(15) 3_767 ?
La1 O9W 2.5394(12) . ?
La1 O10W 2.5721(13) . ?
La1 O14W 2.5878(12) . ?
La1 O13W 2.6100(13) . ?
La1 O12W 2.6123(12) . ?
La2 O41 2.39(2) . ?
La2 O4W 2.5451(17) . ?
La2 O4W 2.5451(17) 4_575 ?
La2 O7W 2.5701(16) . ?
La2 O7W 2.5701(16) 4_575 ?
La2 O6W 2.576(2) . ?
La2 O5W 2.6032 . ?
La2 O5W 2.6032 4_575 ?
La2 O8W 2.6713(18) . ?
O7 W8 1.74(2) . ?
O8 W7 1.948(14) . ?
O8 W8 1.958(14) . ?
O9 W7 1.734(17) . ?
O10 W7 1.959(12) . ?
O10 W7 1.959(12) 4_575 ?
O11 P1 1.56(2) . ?
O11 W7 2.382(14) . ?
O11 W7 2.382(14) 4_575 ?
O11 W8 2.412(18) . ?
O12 W7 1.894(14) . ?
O12 W4 1.979(14) . ?
O13 W6 1.901(17) . ?
O13 W8 1.904(16) . ?
O14 W6 1.69(2) . ?
O15 W6 1.897(6) . ?
O15 W6 1.897(6) 4_575 ?
O16 W6 1.905(16) . ?
O16 W5 1.912(16) . ?
O17 W5 1.735(16) . ?
O18 W7 1.879(16) . ?
O18 W5 1.960(17) . ?
O19 W4 1.884(15) . ?
O19 W5 1.904(15) . ?
O20 W4 1.735(14) . ?
O20 La1 2.534(15) 3_767 ?
O21 W4 1.925(10) 4_575 ?
O21 W4 1.925(10) . ?
O22 P1 1.538(18) . ?
O22 W4 2.334(13) 4_575 ?
O22 W4 2.334(13) . ?
O26 W4 1.824(15) . ?
O26 W1 1.989(15) . ?
O27 W1 1.728(15) . ?
O28 W1 1.921(10) . ?
O28 W1 1.921(10) 4_575 ?
O29 W1 1.894(14) . ?
O29 W2 1.904(14) . ?
O30 P2 1.537(19) . ?
O30 W1 2.370(13) . ?
O30 W1 2.370(13) 4_575 ?
O31 W1 1.837(15) . ?
O31 Ta1 2.023(15) . ?
O32 W2 1.722(17) . ?
O33 W5 1.861(14) . ?
O33 W2 1.950(14) . ?
O34 W2 1.915(15) . ?
O34 W3 1.916(16) . ?
O35 P2 1.514(13) . ?
O35 W3 2.365(13) . ?
O35 W2 2.371(13) . ?
O36 W2 1.827(17) . ?
O36 Ta1 2.030(16) . ?
O37 W6 1.863(17) . ?
O37 W3 1.933(17) . ?
O38 W3 1.716(14) . ?
O39 W3 1.909(6) 4_575 ?
O39 W3 1.909(6) . ?
O40 W3 1.867(15) . ?
O40 Ta2 1.994(14) . ?
O41 Ta2 1.79(2) . ?
O42 Ta1 1.930(13) . ?
O42 Ta2 1.936(13) . ?
O43 P2 1.60(2) . ?
O43 Ta2 2.37(2) . ?
O43 Ta1 2.404(14) 4_575 ?
O43 Ta1 2.404(14) . ?
O44 Ta1 1.749(16) . ?
O45 Ta1 1.961(10) 4_575 ?
O45 Ta1 1.961(10) . ?
O57 P1 1.5155 . ?
O57 W6 2.3728 . ?
O57 W5 2.3760 . ?
P1 O57 1.5155 4_575 ?
P2 O35 1.514(13) 4_575 ?
Ta2 O42 1.936(14) 4_575 ?
Ta2 O40 1.994(14) 4_575 ?
W8 O13 1.904(16) 4_575 ?
W8 O8 1.958(15) 4_575 ?

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
O44 La1 O15W 72.6(4) . . ?
O44 La1 O11W 90.8(4) . . ?
O15W La1 O11W 144.90(5) . . ?
O44 La1 O20 132.2(5) . 3_767 ?
O15W La1 O20 67.2(3) . 3_767 ?
O11W La1 O20 136.9(4) . 3_767 ?
O44 La1 O9W 73.2(4) . . ?
O15W La1 O9W 76.3 . . ?
O11W La1 O9W 69.2 . . ?
O20 La1 O9W 119.0(4) 3_767 . ?
O44 La1 O10W 75.6(4) . . ?
O15W La1 O10W 136.33(5) . . ?
O11W La1 O10W 63.0 . . ?
O20 La1 O10W 118.8(4) 3_767 . ?
O9W La1 O10W 121.5 . . ?
O44 La1 O14W 81.9(4) . . ?
O15W La1 O14W 80.3 . . ?
O11W La1 O14W 128.88(6) . . ?
O20 La1 O14W 67.0(4) 3_767 . ?
O9W La1 O14W 149.89(6) . . ?
O10W La1 O14W 66.2 . . ?
O44 La1 O13W 143.9(4) . . ?
O15W La1 O13W 133.2 . . ?
O11W La1 O13W 77.4 . . ?
O20 La1 O13W 66.1(3) 3_767 . ?
O9W La1 O13W 130.41(5) . . ?
O10W La1 O13W 68.6 . . ?
O14W La1 O13W 79.6 . . ?
O44 La1 O12W 140.3(4) . . ?
O15W La1 O12W 95.8 . . ?
O11W La1 O12W 77.2 . . ?
O20 La1 O12W 69.9(4) 3_767 . ?
O9W La1 O12W 67.2 . . ?
O10W La1 O12W 127.59(6) . . ?
O14W La1 O12W 134.6 . . ?
O13W La1 O12W 70.5 . . ?
O41 La2 O4W 86.4(5) . . ?
O41 La2 O4W 86.4(5) . 4_575 ?
O4W La2 O4W 68.88(5) . 4_575 ?
O41 La2 O7W 129.5(4) . . ?
O4W La2 O7W 98.4 . . ?
O4W La2 O7W 142.25(8) 4_575 . ?
O41 La2 O7W 129.5(4) . 4_575 ?
O4W La2 O7W 142.25(8) . 4_575 ?
O4W La2 O7W 98.4 4_575 4_575 ?
O7W La2 O7W 69.40(5) . 4_575 ?
O41 La2 O6W 69.1(6) . . ?
O4W La2 O6W 138.2 . . ?
O4W La2 O6W 138.2 4_575 . ?
O7W La2 O6W 74.95(5) . . ?
O7W La2 O6W 74.95(5) 4_575 . ?
O41 La2 O5W 71.13(11) . . ?
O4W La2 O5W 66.1 . . ?
O4W La2 O5W 130.38(8) 4_575 . ?
O7W La2 O5W 65.5 . . ?
O7W La2 O5W 130.18(8) 4_575 . ?
O6W La2 O5W 73.9 . . ?
O41 La2 O5W 71.13(11) . 4_575 ?
O4W La2 O5W 130.38(8) . 4_575 ?
O4W La2 O5W 66.1 4_575 4_575 ?
O7W La2 O5W 130.18(8) . 4_575 ?
O7W La2 O5W 65.5 4_575 4_575 ?
O6W La2 O5W 73.9 . 4_575 ?
O5W La2 O5W 136.98(7) . 4_575 ?
O41 La2 O8W 152.4(6) . . ?
O4W La2 O8W 71.1 . . ?
O4W La2 O8W 71.1 4_575 . ?
O7W La2 O8W 71.2 . . ?
O7W La2 O8W 71.2 4_575 . ?
O6W La2 O8W 138.50(8) . . ?
O5W La2 O8W 111.5 . . ?
O5W La2 O8W 111.5 4_575 . ?
W7 O8 W8 121.7(8) . . ?
W7 O10 W7 121.8(12) . 4_575 ?
P1 O11 W7 125.5(6) . . ?
P1 O11 W7 125.5(6) . 4_575 ?
W7 O11 W7 91.8(7) . 4_575 ?
P1 O11 W8 122.4(10) . . ?
W7 O11 W8 90.7(6) . . ?
W7 O11 W8 90.7(6) 4_575 . ?
W7 O12 W4 146.7(8) . . ?
W6 O13 W8 153.6(10) . . ?
W6 O15 W6 152.5(14) . 4_575 ?
W6 O16 W5 121.8(9) . . ?
W7 O18 W5 150.3(9) . . ?
W4 O19 W5 154.7(9) . . ?
W4 O20 La1 169.5(9) . 3_767 ?
W4 O21 W4 119.6(10) 4_575 . ?
P1 O22 W4 129.0(6) . 4_575 ?
P1 O22 W4 129.0(6) . . ?
W4 O22 W4 91.0(6) 4_575 . ?
W4 O26 W1 162.2(8) . . ?
W1 O28 W1 123.1(11) . 4_575 ?
W1 O29 W2 147.1(8) . . ?
P2 O30 W1 127.4(6) . . ?
P2 O30 W1 127.4(6) . 4_575 ?
W1 O30 W1 90.9(7) . 4_575 ?
W1 O31 Ta1 152.0(8) . . ?
W5 O33 W2 163.9(9) . . ?
W2 O34 W3 123.3(7) . . ?
P2 O35 W3 127.8(7) . . ?
P2 O35 W2 128.3(7) . . ?
W3 O35 W2 90.8(5) . . ?
W2 O36 Ta1 153.9(9) . . ?
W6 O37 W3 164.5(10) . . ?
W3 O39 W3 147.0(11) 4_575 . ?
W3 O40 Ta2 150.4(8) . . ?
Ta2 O41 La2 159.7(13) . . ?
Ta1 O42 Ta2 122.0(7) . . ?
P2 O43 Ta2 124.0(10) . . ?
P2 O43 Ta1 125.7(6) . 4_575 ?
Ta2 O43 Ta1 90.3(6) . 4_575 ?
P2 O43 Ta1 125.7(6) . . ?
Ta2 O43 Ta1 90.3(6) . . ?
Ta1 O43 Ta1 90.0(7) 4_575 . ?
Ta1 O44 La1 158.2(9) . . ?
Ta1 O45 Ta1 120.1(10) 4_575 . ?
P1 O57 W6 127.6 . . ?
P1 O57 W5 128.8 . . ?
W6 O57 W5 89.2 . . ?
O57 P1 O57 111.518(14) . 4_575 ?
O57 P1 O22 111.3(4) . . ?
O57 P1 O22 111.3(4) 4_575 . ?
O57 P1 O11 108.9(3) . . ?
O57 P1 O11 108.9(3) 4_575 . ?
O22 P1 O11 104.7(10) . . ?
O35 P2 O35 112.2(10) . 4_575 ?
O35 P2 O30 110.9(6) . . ?
O35 P2 O30 110.9(6) 4_575 . ?
O35 P2 O43 107.7(7) . . ?
O35 P2 O43 107.7(7) 4_575 . ?
O30 P2 O43 107.1(10) . . ?
O44 Ta1 O42 103.1(7) . . ?
O44 Ta1 O45 101.2(7) . . ?
O42 Ta1 O45 92.2(7) . . ?
O44 Ta1 O31 100.5(7) . . ?
O42 Ta1 O31 155.6(6) . . ?
O45 Ta1 O31 89.3(7) . . ?
O44 Ta1 O36 102.1(7) . . ?
O42 Ta1 O36 88.5(6) . . ?
O45 Ta1 O36 155.9(7) . . ?
O31 Ta1 O36 80.5(6) . . ?
O44 Ta1 O43 174.4(7) . . ?
O42 Ta1 O43 73.3(6) . . ?
O45 Ta1 O43 74.8(6) . . ?
O31 Ta1 O43 83.6(6) . . ?
O36 Ta1 O43 82.3(6) . . ?
O41 Ta2 O42 101.8(6) . 4_575 ?
O41 Ta2 O42 101.8(6) . . ?
O42 Ta2 O42 91.8(8) 4_575 . ?
O41 Ta2 O40 100.4(7) . . ?
O42 Ta2 O40 157.4(6) 4_575 . ?
O42 Ta2 O40 87.5(6) . . ?
O41 Ta2 O40 100.4(7) . 4_575 ?
O42 Ta2 O40 87.5(6) 4_575 4_575 ?
O42 Ta2 O40 157.4(6) . 4_575 ?
O40 Ta2 O40 84.7(8) . 4_575 ?
O41 Ta2 O43 174.0(9) . . ?
O42 Ta2 O43 74.1(5) 4_575 . ?
O42 Ta2 O43 74.1(5) . . ?
O40 Ta2 O43 84.0(5) . . ?
O40 Ta2 O43 84.0(5) 4_575 . ?
O27 W1 O31 99.7(8) . . ?
O27 W1 O29 102.3(8) . . ?
O31 W1 O29 89.2(6) . . ?
O27 W1 O28 100.3(9) . . ?
O31 W1 O28 94.3(9) . . ?
O29 W1 O28 156.1(7) . . ?
O27 W1 O26 94.9(8) . . ?
O31 W1 O26 165.2(6) . . ?
O29 W1 O26 85.2(6) . . ?
O28 W1 O26 85.5(9) . . ?
O27 W1 O30 172.5(7) . . ?
O31 W1 O30 84.1(7) . . ?
O29 W1 O30 84.0(5) . . ?
O28 W1 O30 72.9(6) . . ?
O26 W1 O30 81.7(6) . . ?
O32 W2 O36 101.4(8) . . ?
O32 W2 O29 102.2(7) . . ?
O36 W2 O29 88.6(6) . . ?
O32 W2 O34 100.6(7) . . ?
O36 W2 O34 93.7(7) . . ?
O29 W2 O34 156.1(6) . . ?
O32 W2 O33 94.9(7) . . ?
O36 W2 O33 163.4(6) . . ?
O29 W2 O33 85.3(6) . . ?
O34 W2 O33 85.8(6) . . ?
O32 W2 O35 173.0(7) . . ?
O36 W2 O35 82.0(6) . . ?
O29 W2 O35 84.0(5) . . ?
O34 W2 O35 72.9(5) . . ?
O33 W2 O35 82.1(5) . . ?
O38 W3 O40 100.2(7) . . ?
O38 W3 O39 101.7(7) . . ?
O40 W3 O39 89.8(7) . . ?
O38 W3 O34 100.5(7) . . ?
O40 W3 O34 92.3(6) . . ?
O39 W3 O34 157.0(7) . . ?
O38 W3 O37 96.4(7) . . ?
O40 W3 O37 163.3(6) . . ?
O39 W3 O37 84.8(8) . . ?
O34 W3 O37 86.7(7) . . ?
O38 W3 O35 173.3(6) . . ?
O40 W3 O35 81.8(6) . . ?
O39 W3 O35 84.6(6) . . ?
O34 W3 O35 73.0(5) . . ?
O37 W3 O35 81.9(6) . . ?
O20 W4 O26 101.1(7) . . ?
O20 W4 O19 102.0(7) . . ?
O26 W4 O19 90.8(7) . . ?
O20 W4 O21 98.6(7) . . ?
O26 W4 O21 94.1(8) . . ?
O19 W4 O21 157.4(7) . . ?
O20 W4 O12 92.5(6) . . ?
O26 W4 O12 166.4(6) . . ?
O19 W4 O12 85.4(6) . . ?
O21 W4 O12 84.7(7) . . ?
O20 W4 O22 171.5(7) . . ?
O26 W4 O22 83.9(6) . . ?
O19 W4 O22 84.7(6) . . ?
O21 W4 O22 74.0(6) . . ?
O12 W4 O22 82.8(6) . . ?
O17 W5 O33 99.4(8) . . ?
O17 W5 O19 101.4(8) . . ?
O33 W5 O19 88.8(7) . . ?
O17 W5 O16 101.4(8) . . ?
O33 W5 O16 92.3(7) . . ?
O19 W5 O16 156.7(7) . . ?
O17 W5 O18 97.4(8) . . ?
O33 W5 O18 162.8(6) . . ?
O19 W5 O18 84.2(6) . . ?
O16 W5 O18 88.0(7) . . ?
O17 W5 O57 175.4(7) . . ?
O33 W5 O57 81.9(4) . . ?
O19 W5 O57 83.0(5) . . ?
O16 W5 O57 74.2(5) . . ?
O18 W5 O57 81.7(5) . . ?
O14 W6 O37 100.3(9) . . ?
O14 W6 O15 100.9(10) . . ?
O37 W6 O15 88.1(9) . . ?
O14 W6 O13 98.5(9) . . ?
O37 W6 O13 160.8(7) . . ?
O15 W6 O13 84.7(9) . . ?
O14 W6 O16 100.5(8) . . ?
O37 W6 O16 92.3(7) . . ?
O15 W6 O16 158.2(9) . . ?
O13 W6 O16 88.0(7) . . ?
O14 W6 O57 174.7(7) . . ?
O37 W6 O57 81.4(5) . . ?
O15 W6 O57 84.2(7) . . ?
O13 W6 O57 80.1(5) . . ?
O16 W6 O57 74.3(5) . . ?
O9 W7 O18 103.3(8) . . ?
O9 W7 O12 101.7(7) . . ?
O18 W7 O12 88.7(6) . . ?
O9 W7 O8 99.1(7) . . ?
O18 W7 O8 88.6(6) . . ?
O12 W7 O8 159.1(6) . . ?
O9 W7 O10 99.0(8) . . ?
O18 W7 O10 157.6(8) . . ?
O12 W7 O10 89.3(8) . . ?
O8 W7 O10 85.3(8) . . ?
O9 W7 O11 169.9(7) . . ?
O18 W7 O11 84.4(6) . . ?
O12 W7 O11 84.9(6) . . ?
O8 W7 O11 74.2(6) . . ?
O10 W7 O11 73.2(7) . . ?
O7 W8 O13 104.6(8) . . ?
O7 W8 O13 104.6(8) . 4_575 ?
O13 W8 O13 84.6(10) . 4_575 ?
O7 W8 O8 99.5(7) . . ?
O13 W8 O8 89.5(7) . . ?
O13 W8 O8 155.8(7) 4_575 . ?
O7 W8 O8 99.5(8) . 4_575 ?
O13 W8 O8 155.8(7) . 4_575 ?
O13 W8 O8 89.5(7) 4_575 4_575 ?
O8 W8 O8 86.4(9) . 4_575 ?
O7 W8 O11 170.0(10) . . ?
O13 W8 O11 82.6(6) . . ?
O13 W8 O11 82.6(6) 4_575 . ?
O8 W8 O11 73.4(5) . . ?
O8 W8 O11 73.4(5) 4_575 . ?

_refine_diff_density_max         5.700
_refine_diff_density_min         -5.403
_refine_diff_density_rms         1.069

####################################################################### 
# 
# 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_111444
_database_code_depnum_ccdc_archive 'CCDC 1507119'
_audit_update_record             
;
2017-02-11 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H78 Nd3 O101 P2 Ta3 W15'
_chemical_formula_weight         5489.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   14.2865(8)
_cell_length_b                   18.8099(11)
_cell_length_c                   16.7573(9)
_cell_angle_alpha                90
_cell_angle_beta                 109.1719(12)
_cell_angle_gamma                90
_cell_volume                     4253.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      27.53

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.287
_exptl_crystal_F_000             4850
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    25.996
_shelx_estimated_absorpt_T_min   0.122
_shelx_estimated_absorpt_T_max   0.423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1217
_exptl_absorpt_correction_T_max  0.4228
_exptl_absorpt_process_details   
'SADABS 2016/2 (Bruker, 2016) was used for absorption correction. R(int) was 0.1758 before and 0.0940 after correction. The Ratio of minimum to maximum transmission is 0.28. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_reflns_number            54143
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_av_R_equivalents  0.1024
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.509
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_full        25.100
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7813
_reflns_number_gt                6392
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1306P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7813
_refine_ls_number_parameters     403
_refine_ls_number_restraints     441
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1990
_refine_ls_wR_factor_gt          0.1695
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.69557(7) 0.48715(5) 0.20629(7) 0.0281(3) Uani 1 1 d D U . . .
Nd2 Nd 0.19615(10) 0.7500 0.30641(10) 0.0305(3) Uani 1 2 d S TU P . .
O1 O 0.77139(2) 0.46848(2) 0.36056(2) 0.124(11) Uani 1 1 d . U . . .
H1A H 0.7391 0.4959 0.3842 0.186 Uiso 1 1 d R U . . .
H1B H 0.8340 0.4793 0.3793 0.186 Uiso 1 1 d R U . . .
O2 O 0.81837(2) 0.68272(2) 0.77804(2) 0.028(3) Uani 1 1 d R U . . .
O3 O 0.67594(2) 0.75000(2) 0.44896(2) 0.025(4) Uani 1 2 d R TU P . .
O4 O 0.70122(2) 0.68317(2) 0.58215(2) 0.021(2) Uani 1 1 d R U . . .
O5 O 0.23738(2) 0.67837(2) 0.43638(2) 0.089(7) Uani 1 1 d R U . . .
H5A H 0.2858 0.6984 0.4759 0.134 Uiso 1 1 d R U . . .
H5B H 0.2553 0.6360 0.4263 0.134 Uiso 1 1 d R U . . .
O5W O -0.00898(2) 0.50969(2) 0.36803(2) 0.121(10) Uani 1 1 d R U . . .
O010 O 0.96772(2) 0.81961(2) 1.03008(2) 0.031(3) Uani 1 1 d R U . . .
O011 O 0.78500(2) 0.55943(2) 0.67631(2) 0.023(2) Uani 1 1 d R U . . .
O012 O 0.86056(2) 0.59616(2) 0.55996(2) 0.029(3) Uani 1 1 d R U . . .
O013 O 0.72419(2) 0.43062(2) 0.07682(2) 0.030(3) Uani 1 1 d R U . . .
H01A H 0.7436 0.3869 0.0887 0.045 Uiso 1 1 d R U . . .
H01B H 0.7691 0.4541 0.0631 0.045 Uiso 1 1 d R U . . .
O014 O 0.53936(2) 0.75000(2) 0.62027(2) 0.028(4) Uani 1 2 d R TU P . .
O015 O 0.78064(2) 0.68257(2) 0.93176(2) 0.035(3) Uani 1 1 d R U . . .
O016 O 0.59606(2) 0.62354(2) 0.86241(2) 0.052(4) Uani 1 1 d R U . . .
O017 O 0.43486(2) 0.62021(2) 0.59507(2) 0.032(3) Uani 1 1 d R U . . .
O018 O 0.75998(2) 0.56771(2) 0.83031(2) 0.037(3) Uani 1 1 d R U . . .
O019 O 0.74148(2) 0.47371(2) 0.53793(2) 0.039(3) Uani 1 1 d R U . . .
O3W O 0.55635(2) 0.25000(2) 0.93480(2) 0.075(8) Uani 1 2 d R TU P . .
O01B O 0.68160(2) 0.59739(2) 0.26578(2) 0.032(3) Uani 1 1 d DR U . . .
H01C H 0.7083 0.6247 0.2249 0.048 Uiso 1 1 d DR U . . .
O7W O 0.32634(2) 0.75000(2) 0.90077(2) 0.039(5) Uani 1 2 d R TU P . .
O4W O 0.65139(2) 0.46837(2) 0.91328(2) 0.056(4) Uani 1 1 d R U . . .
O2W O 0.61103(2) 0.34209(2) 0.82752(2) 0.049(4) Uani 1 1 d R U . . .
O00F O 1.11644(2) 0.75000(2) 1.00371(2) 0.023(4) Uani 1 2 d R TU P . .
O01F O 0.82978(2) 0.75000(2) 1.08873(2) 0.039(5) Uani 1 2 d R TU P . .
O00G O 0.62132(2) 0.36267(2) 0.18777(2) 0.032(3) Uani 1 1 d R U . . .
H00A H 0.6389 0.3397 0.1499 0.048 Uiso 1 1 d R U . . .
H00B H 0.5570 0.3661 0.1714 0.048 Uiso 1 1 d R U . . .
O01G O 0.97254(2) 0.59871(2) 0.75054(2) 0.025(3) Uani 1 1 d R U . . .
O00H O 1.10317(2) 0.66610(2) 0.87398(2) 0.026(3) Uani 1 1 d R U . . .
O6W O 0.86448(2) 0.95500(2) 0.04660(2) 0.045(4) Uani 1 1 d R U . . .
O00I O 1.01955(2) 0.67167(2) 0.63380(2) 0.028(3) Uani 1 1 d R U . . .
O01I O 1.00992(2) 0.60288(2) 0.48823(2) 0.041(3) Uani 1 1 d R U . . .
O00J O 0.69928(2) 0.75000(2) 0.29602(2) 0.026(4) Uani 1 2 d R TU P . .
O01J O 0.06128(2) 0.67627(2) 0.21092(2) 0.054(4) Uani 1 1 d R U . . .
H01D H 0.0602 0.6349 0.2338 0.081 Uiso 1 1 d R U . . .
H01E H 0.0720 0.6707 0.1631 0.081 Uiso 1 1 d R U . . .
O00K O 0.98724(2) 0.75000(2) 0.49715(2) 0.028(4) Uani 1 2 d R TU P . .
O01K O 0.53476(2) 0.50208(2) 0.09560(2) 0.095(8) Uani 1 1 d R U . . .
H01F H 0.5222 0.4645 0.0636 0.143 Uiso 1 1 d R U . . .
H01G H 0.5365 0.5393 0.0653 0.143 Uiso 1 1 d R U . . .
O00L O 0.50575(2) 0.67922(2) 0.47762(2) 0.022(2) Uani 1 1 d R U . . .
O01L O 1.16752(2) 0.60107(2) 0.74913(2) 0.035(3) Uani 1 1 d R U . . .
O00M O 0.23544(2) 0.75000(2) 0.17099(2) 0.032(4) Uani 1 2 d R TU P . .
H00C H 0.1961 0.7204 0.1357 0.048 Uiso 0.5 1 d R U P . .
H00D H 0.2966 0.7370 0.1808 0.048 Uiso 0.5 1 d R U P . .
O01M O 0.55919(2) 0.47599(2) 0.26673(2) 0.068(6) Uani 1 1 d R U . . .
H01H H 0.5052 0.4630 0.2273 0.102 Uiso 1 1 d R U . . .
H01I H 0.5499 0.5170 0.2869 0.102 Uiso 1 1 d R U . . .
O00N O 0.62009(2) 0.63927(2) 0.70851(2) 0.031(3) Uani 1 1 d R U . . .
O01N O 0.84194(2) 0.75000(2) 0.55696(2) 0.020(3) Uani 1 2 d R TU P . .
O00O O 0.60308(2) 0.56720(2) 0.56732(2) 0.030(3) Uani 1 1 d R U . . .
O01O O 0.65428(2) 0.75000(2) 0.80910(2) 0.039(5) Uani 1 2 d R TU P . .
O00P O 0.82887(2) 0.66273(2) 0.41790(2) 0.028(3) Uani 1 1 d R U . . .
O01P O 0.68657(2) 0.57795(2) 0.08919(2) 0.110(9) Uani 1 1 d R U . . .
H01J H 0.6344 0.6044 0.0812 0.165 Uiso 1 1 d R U . . .
H01K H 0.6829 0.5564 0.0423 0.165 Uiso 1 1 d R U . . .
O00Q O 1.14664(2) 0.75000(2) 0.76271(2) 0.024(4) Uani 1 2 d R TU P . .
O01Q O 0.95993(2) 0.75000(2) 0.75181(2) 0.016(3) Uani 1 2 d R TU P . .
O1W O 0.61254(2) 0.25000(2) 0.29687(2) 0.031(4) Uani 1 2 d R TU P . .
O01R O 0.85817(2) 0.53579(2) 0.21415(2) 0.081(6) Uani 1 1 d R U . . .
H01L H 0.8489 0.5741 0.1834 0.122 Uiso 1 1 d R U . . .
H01M H 0.8913 0.5049 0.1954 0.122 Uiso 1 1 d R U . . .
O00S O 0.36848(2) 0.75000(2) 0.33142(2) 0.027(4) Uani 1 2 d R TU P . .
O00T O 1.13655(2) 0.60242(2) 1.03161(2) 0.031(3) Uani 1 1 d R U . . .
O01T O 0.94216(2) 0.75000(2) 0.89348(2) 0.021(3) Uani 1 2 d R TU P . .
O00U O 0.68419(2) 0.59472(2) 0.44517(2) 0.025(3) Uani 1 1 d R U . . .
O00V O 0.54345(2) 0.67569(2) 0.32694(2) 0.018(2) Uani 1 1 d R U . . .
O00W O 0.95368(2) 0.59744(2) 0.89885(2) 0.027(3) Uani 1 1 d R U . . .
O00X O 0.90066(2) 0.47296(2) 0.80502(2) 0.053(5) Uani 1 1 d R U . . .
O8W O 0.43614(2) 0.55224(2) 0.34896(2) 0.036(3) Uani 1 1 d R U . . .
O00Z O 0.24949(2) 0.87618(2) 0.28423(2) 0.050(4) Uani 1 1 d R U . . .
H00E H 0.3124 0.8762 0.2905 0.076 Uiso 1 1 d R U . . .
H00F H 0.2385 0.9047 0.3211 0.076 Uiso 1 1 d R U . . .
P1 P 0.73164(2) 0.75000(2) 0.54561(2) 0.0179(12) Uani 1 2 d R TU P . .
P2 P 0.88091(2) 0.75000(2) 0.79583(2) 0.0192(12) Uani 1 2 d R TU P . .
Ta1 Ta 0.68295(2) 0.65954(2) 0.34772(2) 0.0236(2) Uani 1 1 d DR U . . .
Ta2 Ta 0.49751(2) 0.75000(2) 0.38591(2) 0.0205(2) Uani 1 2 d R TU P . .
W1 W 0.93303(2) 0.66040(2) 0.51526(2) 0.0278(2) Uani 1 1 d R U . . .
W2 W 0.73170(2) 0.56337(2) 0.55404(2) 0.0245(2) Uani 1 1 d R U . . .
W3 W 0.54473(2) 0.65262(2) 0.58972(2) 0.0236(2) Uani 1 1 d R U . . .
W4 W 0.68492(2) 0.65205(2) 0.82293(2) 0.0326(2) Uani 1 1 d R U . . .
W5 W 0.86952(2) 0.56268(2) 0.78874(2) 0.0291(2) Uani 1 1 d R U . . .
W6 W 1.07332(2) 0.66163(2) 0.74885(2) 0.0230(2) Uani 1 1 d R U . . .
W7 W 1.05325(2) 0.65904(2) 0.96434(2) 0.0224(2) Uani 1 1 d R U . . .
W8 W 0.86397(2) 0.75000(2) 0.99927(2) 0.0268(3) Uani 1 2 d R TU P . .
O10W O 0.36010(2) 0.27814(2) 0.88355(2) 0.050(8) Uani 0.5 1 d R U P . .
O9W O 0.79087(2) 0.25000(2) 0.43006(2) 0.041(9) Uani 0.5 2 d R TU P . .
O1B O 0.06500(2) 0.71895(2) 0.36031(2) 0.076(12) Uani 0.5 1 d R U 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
Nd1 O01B 2.3377 . ?
Nd1 O01K 2.4492(11) . ?
Nd1 O01R 2.4596 . ?
Nd1 O1 2.4780(12) . ?
Nd1 O01M 2.4825 . ?
Nd1 O01L 2.4854 3_766 ?
Nd1 O00G 2.5470 . ?
Nd1 O013 2.5665(10) . ?
Nd1 O01P 2.5726(11) . ?
Nd2 O00S 2.3577(14) . ?
Nd2 O1B 2.4041(14) . ?
Nd2 O1B 2.4041(14) 4_575 ?
Nd2 O5 2.4624(13) . ?
Nd2 O5 2.4625(13) 4_575 ?
Nd2 O01J 2.4842(12) . ?
Nd2 O01J 2.4843(12) 4_575 ?
Nd2 O00M 2.5101(15) . ?
Nd2 O00Z 2.5568 4_575 ?
Nd2 O00Z 2.5569 . ?
O2 P2 1.5211 . ?
O2 W4 2.3400 . ?
O2 W5 2.3618 . ?
O3 P1 1.5523 . ?
O3 Ta2 2.4177 . ?
O3 Ta1 2.4280 4_575 ?
O3 Ta1 2.4280 . ?
O4 P1 1.5228 . ?
O4 W3 2.3518 . ?
O4 W2 2.3715 . ?
O010 W8 1.9171 . ?
O010 W7 1.9371 4_575 ?
O011 W5 1.8754 . ?
O011 W2 1.9387 . ?
O012 W1 1.8980 . ?
O012 W2 1.9130 . ?
O014 W3 1.9102 . ?
O014 W3 1.9102 4_575 ?
O015 W8 1.8496 . ?
O015 W4 1.9717 . ?
O016 W4 1.6996 . ?
O017 W3 1.7135 . ?
O018 W4 1.8960 . ?
O018 W5 1.9129 . ?
O019 W2 1.7209 . ?
O01B Ta1 1.7986 . ?
O00F W7 1.9458 4_575 ?
O00F W7 1.9459 . ?
O01F W8 1.7225 . ?
O01G W6 1.8712 . ?
O01G W5 1.9115 . ?
O00H W7 1.8784 . ?
O00H W6 1.9996 . ?
O00I W6 1.8357 . ?
O00I W1 1.9764 . ?
O01I W1 1.7056 . ?
O00J Ta1 1.9578 . ?
O00J Ta1 1.9578 4_575 ?
O00K W1 1.9200 4_575 ?
O00K W1 1.9201 . ?
O00L W3 1.8445 . ?
O00L Ta2 2.0073 . ?
O01L W6 1.7620 . ?
O01L Nd1 2.4855 3_766 ?
O00N W4 1.8508 . ?
O00N W3 1.9435 . ?
O01N P1 1.5240 . ?
O01N W1 2.3706 . ?
O01N W1 2.3706 4_575 ?
O00O W3 1.9034 . ?
O00O W2 1.9235 . ?
O01O W4 1.8903 . ?
O01O W4 1.8903 4_575 ?
O00P W1 1.8120 . ?
O00P Ta1 2.0304 . ?
O00Q W6 1.9376 4_575 ?
O00Q W6 1.9376 . ?
O01Q P2 1.5380 . ?
O01Q W6 2.3329 . ?
O01Q W6 2.3329 4_575 ?
O00S Ta2 1.7681 . ?
O00T W7 1.7147 . ?
O01T P2 1.5821 . ?
O01T W7 2.3703 4_575 ?
O01T W7 2.3703 . ?
O01T W8 2.3856 . ?
O00U W2 1.8230 . ?
O00U Ta1 2.0334 . ?
O00V Ta1 1.9312 . ?
O00V Ta2 1.9460 . ?
O00W W7 1.8828 . ?
O00W W5 1.9546 . ?
O00X W5 1.7438 . ?
P1 O4 1.5228 4_575 ?
P2 O2 1.5211 4_575 ?
Ta2 O00V 1.9460 4_575 ?
Ta2 O00L 2.0073 4_575 ?
W7 O010 1.9371 4_575 ?
W8 O015 1.8496 4_575 ?
W8 O010 1.9171 4_575 ?
O10W O10W 1.0585 4_565 ?
O1B O1B 1.1681 4_575 ?

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
O01B Nd1 O01K 91.8 . . ?
O01B Nd1 O01R 81.9 . . ?
O01K Nd1 O01R 129.2 . . ?
O01B Nd1 O1 75.53(3) . . ?
O01K Nd1 O1 141.84(4) . . ?
O01R Nd1 O1 85.14(3) . . ?
O01B Nd1 O01M 73.3 . . ?
O01K Nd1 O01M 69.6 . . ?
O01R Nd1 O01M 149.7 . . ?
O1 Nd1 O01M 72.25(3) . . ?
O01B Nd1 O01L 129.3 . 3_766 ?
O01K Nd1 O01L 138.9 . 3_766 ?
O01R Nd1 O01L 66.2 . 3_766 ?
O1 Nd1 O01L 63.94(3) . 3_766 ?
O01M Nd1 O01L 117.8 . 3_766 ?
O01B Nd1 O00G 141.0 . . ?
O01K Nd1 O00G 76.3 . . ?
O01R Nd1 O00G 134.2 . . ?
O1 Nd1 O00G 91.07(3) . . ?
O01M Nd1 O00G 67.7 . . ?
O01L Nd1 O00G 71.2 3_766 . ?
O01B Nd1 O013 142.0 . . ?
O01K Nd1 O013 77.1 . . ?
O01R Nd1 O013 77.9 . . ?
O1 Nd1 O013 133.38(4) . . ?
O01M Nd1 O013 132.4 . . ?
O01L Nd1 O013 69.5 3_766 . ?
O00G Nd1 O013 72.0 . . ?
O01B Nd1 O01P 75.3 . . ?
O01K Nd1 O01P 63.0 . . ?
O01R Nd1 O01P 66.6 . . ?
O1 Nd1 O01P 141.72(4) . . ?
O01M Nd1 O01P 121.2 . . ?
O01L Nd1 O01P 120.6 3_766 . ?
O00G Nd1 O01P 127.1 . . ?
O013 Nd1 O01P 67.2 . . ?
O00S Nd2 O1B 146.14(6) . . ?
O00S Nd2 O1B 146.14(6) . 4_575 ?
O1B Nd2 O1B 28.1 . 4_575 ?
O00S Nd2 O5 84.9 . . ?
O1B Nd2 O5 61.6 . . ?
O1B Nd2 O5 77.9 4_575 . ?
O00S Nd2 O5 84.9 . 4_575 ?
O1B Nd2 O5 77.9 . 4_575 ?
O1B Nd2 O5 61.6 4_575 4_575 ?
O5 Nd2 O5 66.3 . 4_575 ?
O00S Nd2 O01J 131.2 . . ?
O1B Nd2 O01J 64.6 . . ?
O1B Nd2 O01J 80.9 4_575 . ?
O5 Nd2 O01J 100.0 . . ?
O5 Nd2 O01J 141.70(6) 4_575 . ?
O00S Nd2 O01J 131.2 . 4_575 ?
O1B Nd2 O01J 80.9 . 4_575 ?
O1B Nd2 O01J 64.6 4_575 4_575 ?
O5 Nd2 O01J 141.70(6) . 4_575 ?
O5 Nd2 O01J 100.0 4_575 4_575 ?
O01J Nd2 O01J 67.9 . 4_575 ?
O00S Nd2 O00M 68.3 . . ?
O1B Nd2 O00M 140.62(6) . . ?
O1B Nd2 O00M 140.62(6) 4_575 . ?
O5 Nd2 O00M 137.7 . . ?
O5 Nd2 O00M 137.7 4_575 . ?
O01J Nd2 O00M 76.9 . . ?
O01J Nd2 O00M 76.9 4_575 . ?
O00S Nd2 O00Z 71.5 . 4_575 ?
O1B Nd2 O00Z 97.8 . 4_575 ?
O1B Nd2 O00Z 125.9 4_575 4_575 ?
O5 Nd2 O00Z 67.9 . 4_575 ?
O5 Nd2 O00Z 129.82(6) 4_575 4_575 ?
O01J Nd2 O00Z 66.0 . 4_575 ?
O01J Nd2 O00Z 129.03(6) 4_575 4_575 ?
O00M Nd2 O00Z 72.7 . 4_575 ?
O00S Nd2 O00Z 71.5 . . ?
O1B Nd2 O00Z 125.9 . . ?
O1B Nd2 O00Z 97.8 4_575 . ?
O5 Nd2 O00Z 129.81(6) . . ?
O5 Nd2 O00Z 67.9 4_575 . ?
O01J Nd2 O00Z 129.03(6) . . ?
O01J Nd2 O00Z 66.0 4_575 . ?
O00M Nd2 O00Z 72.7 . . ?
O00Z Nd2 O00Z 136.32(6) 4_575 . ?
P2 O2 W4 129.1 . . ?
P2 O2 W5 129.3 . . ?
W4 O2 W5 90.2 . . ?
P1 O3 Ta2 124.2 . . ?
P1 O3 Ta1 127.2 . 4_575 ?
Ta2 O3 Ta1 88.5 . 4_575 ?
P1 O3 Ta1 127.2 . . ?
Ta2 O3 Ta1 88.5 . . ?
Ta1 O3 Ta1 89.0 4_575 . ?
P1 O4 W3 128.7 . . ?
P1 O4 W2 127.5 . . ?
W3 O4 W2 91.1 . . ?
W8 O010 W7 124.4 . 4_575 ?
W5 O011 W2 163.8 . . ?
W1 O012 W2 145.6 . . ?
W3 O014 W3 147.0 . 4_575 ?
W8 O015 W4 151.3 . . ?
W4 O018 W5 122.0 . . ?
Ta1 O01B Nd1 157.1 . . ?
W7 O00F W7 123.1 4_575 . ?
W6 O01G W5 155.5 . . ?
W7 O00H W6 146.7 . . ?
W6 O00I W1 162.3 . . ?
Ta1 O00J Ta1 120.7 . 4_575 ?
W1 O00K W1 122.7 4_575 . ?
W3 O00L Ta2 151.9 . . ?
W6 O01L Nd1 163.2 . 3_766 ?
W4 O00N W3 164.7 . . ?
P1 O01N W1 127.5 . . ?
P1 O01N W1 127.5 . 4_575 ?
W1 O01N W1 90.6 . 4_575 ?
W3 O00O W2 123.5 . . ?
W4 O01O W4 154.2 . 4_575 ?
W1 O00P Ta1 154.7 . . ?
W6 O00Q W6 118.2 4_575 . ?
P2 O01Q W6 129.4 . . ?
P2 O01Q W6 129.4 . 4_575 ?
W6 O01Q W6 90.9 . 4_575 ?
Ta2 O00S Nd2 160.5 . . ?
P2 O01T W7 124.8 . 4_575 ?
P2 O01T W7 124.8 . . ?
W7 O01T W7 92.4 4_575 . ?
P2 O01T W8 122.3 . . ?
W7 O01T W8 91.6 4_575 . ?
W7 O01T W8 91.6 . . ?
W2 O00U Ta1 154.1 . . ?
Ta1 O00V Ta2 121.4 . . ?
W7 O00W W5 150.3 . . ?
O4 P1 O4 111.3 . 4_575 ?
O4 P1 O01N 111.7 . . ?
O4 P1 O01N 111.7 4_575 . ?
O4 P1 O3 107.7 . . ?
O4 P1 O3 107.7 4_575 . ?
O01N P1 O3 106.6 . . ?
O2 P2 O2 112.6 . 4_575 ?
O2 P2 O01Q 112.5 . . ?
O2 P2 O01Q 112.5 4_575 . ?
O2 P2 O01T 107.0 . . ?
O2 P2 O01T 107.0 4_575 . ?
O01Q P2 O01T 104.6 . . ?
O01B Ta1 O00V 102.3 . . ?
O01B Ta1 O00J 101.5 . . ?
O00V Ta1 O00J 92.8 . . ?
O01B Ta1 O00P 102.3 . . ?
O00V Ta1 O00P 154.5 . . ?
O00J Ta1 O00P 89.0 . . ?
O01B Ta1 O00U 102.6 . . ?
O00V Ta1 O00U 88.6 . . ?
O00J Ta1 O00U 154.9 . . ?
O00P Ta1 O00U 79.4 . . ?
O01B Ta1 O3 175.1 . . ?
O00V Ta1 O3 74.9 . . ?
O00J Ta1 O3 74.8 . . ?
O00P Ta1 O3 81.1 . . ?
O00U Ta1 O3 81.4 . . ?
O00S Ta2 O00V 101.9 . . ?
O00S Ta2 O00V 101.9 . 4_575 ?
O00V Ta2 O00V 91.8 . 4_575 ?
O00S Ta2 O00L 100.6 . 4_575 ?
O00V Ta2 O00L 157.0 . 4_575 ?
O00V Ta2 O00L 88.1 4_575 4_575 ?
O00S Ta2 O00L 100.6 . . ?
O00V Ta2 O00L 88.1 . . ?
O00V Ta2 O00L 157.0 4_575 . ?
O00L Ta2 O00L 83.1 4_575 . ?
O00S Ta2 O3 175.2 . . ?
O00V Ta2 O3 74.9 . . ?
O00V Ta2 O3 74.9 4_575 . ?
O00L Ta2 O3 82.9 4_575 . ?
O00L Ta2 O3 82.9 . . ?
O01I W1 O00P 100.7 . . ?
O01I W1 O012 100.6 . . ?
O00P W1 O012 88.7 . . ?
O01I W1 O00K 100.7 . . ?
O00P W1 O00K 95.2 . . ?
O012 W1 O00K 157.2 . . ?
O01I W1 O00I 95.2 . . ?
O00P W1 O00I 163.7 . . ?
O012 W1 O00I 85.1 . . ?
O00K W1 O00I 85.0 . . ?
O01I W1 O01N 173.2 . . ?
O00P W1 O01N 83.1 . . ?
O012 W1 O01N 85.0 . . ?
O00K W1 O01N 73.2 . . ?
O00I W1 O01N 81.4 . . ?
O019 W2 O00U 100.5 . . ?
O019 W2 O012 101.4 . . ?
O00U W2 O012 89.0 . . ?
O019 W2 O00O 100.6 . . ?
O00U W2 O00O 92.7 . . ?
O012 W2 O00O 157.2 . . ?
O019 W2 O011 96.0 . . ?
O00U W2 O011 163.3 . . ?
O012 W2 O011 85.4 . . ?
O00O W2 O011 86.4 . . ?
O019 W2 O4 172.8 . . ?
O00U W2 O4 81.9 . . ?
O012 W2 O4 85.4 . . ?
O00O W2 O4 72.3 . . ?
O011 W2 O4 82.0 . . ?
O017 W3 O00L 100.0 . . ?
O017 W3 O00O 100.3 . . ?
O00L W3 O00O 91.9 . . ?
O017 W3 O014 102.1 . . ?
O00L W3 O014 89.3 . . ?
O00O W3 O014 157.1 . . ?
O017 W3 O00N 96.3 . . ?
O00L W3 O00N 163.5 . . ?
O00O W3 O00N 87.8 . . ?
O014 W3 O00N 84.7 . . ?
O017 W3 O4 173.3 . . ?
O00L W3 O4 81.6 . . ?
O00O W3 O4 73.1 . . ?
O014 W3 O4 84.4 . . ?
O00N W3 O4 82.5 . . ?
O016 W4 O00N 100.3 . . ?
O016 W4 O01O 100.5 . . ?
O00N W4 O01O 89.0 . . ?
O016 W4 O018 100.9 . . ?
O00N W4 O018 92.2 . . ?
O01O W4 O018 157.9 . . ?
O016 W4 O015 96.4 . . ?
O00N W4 O015 162.8 . . ?
O01O W4 O015 83.8 . . ?
O018 W4 O015 88.7 . . ?
O016 W4 O2 174.0 . . ?
O00N W4 O2 83.2 . . ?
O01O W4 O2 84.3 . . ?
O018 W4 O2 74.0 . . ?
O015 W4 O2 80.5 . . ?
O00X W5 O011 99.9 . . ?
O00X W5 O01G 102.2 . . ?
O011 W5 O01G 89.3 . . ?
O00X W5 O018 100.8 . . ?
O011 W5 O018 91.9 . . ?
O01G W5 O018 156.4 . . ?
O00X W5 O00W 97.5 . . ?
O011 W5 O00W 162.3 . . ?
O01G W5 O00W 84.0 . . ?
O018 W5 O00W 87.9 . . ?
O00X W5 O2 173.6 . . ?
O011 W5 O2 82.8 . . ?
O01G W5 O2 83.6 . . ?
O018 W5 O2 73.2 . . ?
O00W W5 O2 80.3 . . ?
O01L W6 O00I 97.2 . . ?
O01L W6 O01G 100.5 . . ?
O00I W6 O01G 91.3 . . ?
O01L W6 O00Q 99.9 . . ?
O00I W6 O00Q 93.5 . . ?
O01G W6 O00Q 158.3 . . ?
O01L W6 O00H 97.2 . . ?
O00I W6 O00H 165.6 . . ?
O01G W6 O00H 84.9 . . ?
O00Q W6 O00H 85.3 . . ?
O01L W6 O01Q 174.7 . . ?
O00I W6 O01Q 84.0 . . ?
O01G W6 O01Q 84.7 . . ?
O00Q W6 O01Q 74.8 . . ?
O00H W6 O01Q 81.8 . . ?
O00T W7 O00H 102.0 . . ?
O00T W7 O00W 103.3 . . ?
O00H W7 O00W 89.3 . . ?
O00T W7 O010 100.7 . 4_575 ?
O00H W7 O010 157.1 . 4_575 ?
O00W W7 O010 87.8 . 4_575 ?
O00T W7 O00F 100.3 . . ?
O00H W7 O00F 87.4 . . ?
O00W W7 O00F 156.4 . . ?
O010 W7 O00F 86.2 4_575 . ?
O00T W7 O01T 169.6 . . ?
O00H W7 O01T 85.1 . . ?
O00W W7 O01T 84.2 . . ?
O010 W7 O01T 72.0 4_575 . ?
O00F W7 O01T 72.2 . . ?
O01F W8 O015 102.9 . 4_575 ?
O01F W8 O015 102.9 . . ?
O015 W8 O015 86.6 4_575 . ?
O01F W8 O010 100.4 . 4_575 ?
O015 W8 O010 156.7 4_575 4_575 ?
O015 W8 O010 89.0 . 4_575 ?
O01F W8 O010 100.4 . . ?
O015 W8 O010 89.0 4_575 . ?
O015 W8 O010 156.7 . . ?
O010 W8 O010 86.2 4_575 . ?
O01F W8 O01T 169.3 . . ?
O015 W8 O01T 84.8 4_575 . ?
O015 W8 O01T 84.8 . . ?
O010 W8 O01T 72.0 4_575 . ?
O010 W8 O01T 72.0 . . ?
O1B O1B Nd2 75.9 4_575 . ?

_refine_diff_density_max         4.261
_refine_diff_density_min         -4.856
_refine_diff_density_rms         0.876

####################################################################### 
# 
# 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_111111
_database_code_depnum_ccdc_archive 'CCDC 1507116'
_audit_update_record             
;
2017-02-11 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ce3 H76 O100 P2 Ta3 W15'
_chemical_formula_weight         5459.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   14.372(15)
_cell_length_b                   19.14(2)
_cell_length_c                   16.770(18)
_cell_angle_alpha                90
_cell_angle_beta                 108.723(12)
_cell_angle_gamma                90
_cell_volume                     4368(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7358
_cell_measurement_theta_min      2.513
_cell_measurement_theta_max      26.370

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.151
_exptl_crystal_F_000             4818
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    25.091
_shelx_estimated_absorpt_T_min   0.035
_shelx_estimated_absorpt_T_max   0.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0346
_exptl_absorpt_correction_T_max  0.4335
_exptl_absorpt_process_details   
'SADABS 2016/2 (Bruker, 2016) was used for absorption correction. R(int) was 0.1134 before and 0.0765 after correction. The Ratio of minimum to maximum transmission is 0.0798. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_reflns_number            34428
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.496
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_full        25.099
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8036
_reflns_number_gt                6091
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0835P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8036
_refine_ls_number_parameters     497
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1388
_refine_ls_wR_factor_gt          0.1086
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.19718(7) 0.48903(5) 0.70484(7) 0.0343(2) Uani 1 1 d . . . . .
Ce2 Ce -0.29985(10) 0.7500 0.80533(10) 0.0350(3) Uani 1 2 d S T P . .
O1 O 0.1865(8) 0.5990(6) 0.7672(8) 0.036(3) Uani 1 1 d . U . . .
O2 O 0.2589(8) 0.5696(6) 1.3313(8) 0.034(3) Uani 1 1 d . . . . .
O3 O 0.4728(8) 0.5989(6) 1.2509(7) 0.031(3) Uani 1 1 d . . . . .
O4 O 0.4648(8) 0.6803(6) 1.5330(8) 0.037(3) Uani 1 1 d . U . . .
O5 O 0.5212(8) 0.6715(6) 1.1370(7) 0.030(3) Uani 1 1 d . . . . .
O6 O 0.1756(10) 0.7500 0.9491(9) 0.022(3) Uani 1 2 d S TU P . .
O7 O 0.6409(10) 0.7500 1.2623(10) 0.029(4) Uani 1 2 d S T P . .
O8 O 0.0071(8) 0.6802(6) 0.9780(7) 0.030(3) Uani 1 1 d . . . . .
O9 O 0.0470(8) 0.6768(6) 0.8264(7) 0.027(2) Uani 1 1 d . . . . .
O10 O -0.1268(11) 0.7500 0.8314(11) 0.035(4) Uani 1 2 d S T P . .
O11 O 0.3324(8) 0.6631(6) 0.9182(7) 0.034(3) Uani 1 1 d . . . . .
O12 O 0.3445(10) 0.7500 1.0569(10) 0.026(3) Uani 1 2 d S T P . .
O13 O 0.1045(8) 0.5678(6) 1.0672(7) 0.031(3) Uani 1 1 d . . . . .
O14 O 0.2867(8) 0.5616(6) 1.1780(7) 0.032(3) Uani 1 1 d . . . . .
O15 O -0.0640(8) 0.6215(7) 1.0950(8) 0.040(3) Uani 1 1 d . . . . .
O16 O 0.1208(8) 0.6394(6) 1.2092(7) 0.030(3) Uani 1 1 d . . . . .
O17 O 0.0400(11) 0.7500 1.1202(9) 0.029(4) Uani 1 2 d S T P . .
O18 O 0.3992(9) 0.4770(6) 1.3044(8) 0.042(3) Uani 1 1 d . . . . .
O19 O 0.0948(9) 0.6230(7) 1.3644(8) 0.042(3) Uani 1 1 d . . . . .
O20 O 0.4525(7) 0.5991(6) 1.3987(7) 0.029(3) Uani 1 1 d . . . . .
O21 O 0.2778(8) 0.6822(6) 1.4317(7) 0.033(3) Uani 1 1 d . . . . .
O22 O 0.1507(12) 0.7500 1.3087(10) 0.037(4) Uani 1 2 d S T P . .
O23 O 0.6012(8) 0.6674(6) 1.3751(7) 0.028(2) Uani 1 1 d . . . . .
O24 O 0.2041(11) 0.7500 0.7964(10) 0.033(4) Uani 1 2 d S T P . .
O25 O 0.1870(8) 0.5954(6) 0.9449(7) 0.031(3) Uani 1 1 d . . . . .
O26 O 0.4866(10) 0.7500 0.9967(11) 0.035(4) Uani 1 2 d S T P . .
O27 O 0.5144(8) 0.6051(7) 0.9906(8) 0.045(3) Uani 1 1 d . . . . .
O28 O 0.3621(8) 0.5993(6) 1.0620(7) 0.030(3) Uani 1 1 d . . . . .
O29 O 0.2034(7) 0.6847(5) 1.0852(7) 0.025(2) Uani 1 1 d . . . . .
O30 O 0.3177(7) 0.6836(5) 1.2765(7) 0.025(2) Uani 1 1 d . . . . .
O31 O 0.4398(10) 0.7500 1.3956(10) 0.027(3) Uani 1 2 d S TU P . .
O32 O 0.3248(13) 0.7500 1.5900(11) 0.047(5) Uani 1 2 d S T P . .
O33 O 0.6117(10) 0.7500 1.5037(11) 0.030(4) Uani 1 2 d S T P . .
O34 O 0.6351(9) 0.6048(6) 1.5314(8) 0.039(3) Uani 1 1 d . . . . .
O35 O 0.6699(8) 0.6063(6) 1.2577(7) 0.035(3) Uani 1 1 d . . . . .
O36 O 0.4599(10) 0.7500 1.2531(10) 0.026(3) Uani 1 2 d S T P . .
O37 O 0.2411(9) 0.4767(6) 1.0393(8) 0.040(3) Uani 1 1 d . . . . .
O10W O -0.26242(2) 0.7500 0.66542(2) 0.044(5) Uani 1 2 d S T P . .
H10A H -0.2005 0.7500 0.6758 0.066 Uiso 1 2 d R U P . .
H10B H -0.2869 0.7863 0.6372 0.066 Uiso 0.5 1 d R U P . .
O11W O -0.43606(2) 0.6736 0.70660(2) 0.074(5) Uani 1 1 d R . . . .
H11A H -0.4845 0.6998 0.6820 0.110 Uiso 1 1 d R U . . .
H11B H -0.4542 0.6424 0.7345 0.110 Uiso 1 1 d R U . . .
O12W O -0.42813(2) 0.7200 0.85940(2) 0.106(12) Uani 0.5 1 d R U P . .
O1W O -0.25740(2) 0.6793 0.93920(2) 0.157(12) Uani 1 1 d R . . . .
H1WA H -0.2106 0.6517 0.9405 0.235 Uiso 1 1 d R U . . .
H1WB H -0.3069 0.6557 0.9407 0.235 Uiso 1 1 d R U . . .
O2W O -0.24339(2) 0.6222 0.78670(2) 0.092(6) Uani 1 1 d R . . . .
H2WA H -0.2259 0.6013 0.8340 0.138 Uiso 1 1 d R U . . .
H2WB H -0.1950 0.6243 0.7681 0.138 Uiso 1 1 d R U . . .
O3W O 0.11933(2) 0.3680 0.68632(2) 0.072(5) Uani 1 1 d R U . . .
H3WA H 0.1520 0.3415 0.7261 0.107 Uiso 1 1 d R U . . .
H3WB H 0.1194 0.3510 0.6395 0.107 Uiso 1 1 d R U . . .
O4W O 0.02888(2) 0.4999 0.59551(2) 0.100(7) Uani 1 1 d R . . . .
H4WA H 0.0194 0.4659 0.5611 0.149 Uiso 1 1 d R U . . .
H4WB H 0.0257 0.5381 0.5691 0.149 Uiso 1 1 d R U . . .
O5W O 0.06122(2) 0.4792 0.77311(2) 0.084(6) Uani 1 1 d R . . . .
H5WA H 0.0100 0.5006 0.7433 0.126 Uiso 1 1 d R U . . .
H5WB H 0.0818 0.4976 0.8218 0.126 Uiso 1 1 d R U . . .
O6W O 0.27710(2) 0.4667 0.86378(2) 0.102(6) Uani 1 1 d R U . . .
H6WA H 0.3004 0.5052 0.8871 0.153 Uiso 1 1 d R U . . .
H6WB H 0.3231 0.4369 0.8723 0.153 Uiso 1 1 d R U . . .
O7W O 0.36332(2) 0.5403 0.71458(2) 0.084(5) Uani 1 1 d R . . . .
H7WA H 0.3613 0.5561 0.6667 0.126 Uiso 1 1 d R U . . .
H7WB H 0.4069 0.5086 0.7297 0.126 Uiso 1 1 d R U . . .
O8W O 0.21814(2) 0.4286 0.57290(2) 0.060(4) Uani 1 1 d R . . . .
H8WA H 0.2770 0.4336 0.5733 0.090 Uiso 1 1 d R U . . .
H8WB H 0.1793 0.4477 0.5290 0.090 Uiso 1 1 d R U . . .
O9W O 0.18478(2) 0.5805 0.58734(2) 0.084(5) Uani 1 1 d R U . . .
H9WA H 0.1261 0.5819 0.5540 0.126 Uiso 1 1 d R U . . .
H9WB H 0.2232 0.5690 0.5602 0.126 Uiso 1 1 d R U . . .
O13W O 0.71240(2) 0.7500 0.07465(2) 0.098(17) Uani 0.5 2 d R TU P . .
O14W O 0.82398(2) 0.7500 0.39676(2) 0.19(2) Uani 1 2 d R T P . .
O15W O 0.13583(2) 0.7241 0.61753(2) 0.107(15) Uani 0.5 1 d R . P . .
O16W O 0.15325(2) 0.4660 0.40522(2) 0.086(6) Uani 1 1 d R . . . .
O17W O 0.06038(2) 0.4462 0.14614(2) 0.058(4) Uani 1 1 d R . . . .
O18W O 0.11269(2) 0.2500 0.78586(2) 0.131(13) Uani 1 2 d R T P . .
O19W O 0.49697(2) 0.5067 0.86503(2) 0.139(9) Uani 1 1 d R U . . .
O20W O 0.89599(2) 0.6578 0.66957(2) 0.092(6) Uani 1 1 d R . . . .
O21W O 0.64063(2) 0.4575 0.45847(2) 0.074(5) Uani 1 1 d R . . . .
P1 P 0.23358(2) 0.7500 1.04560(2) 0.0236(12) Uani 1 2 d R T P . .
P2 P 0.38041(2) 0.7500 1.29697(2) 0.0240(12) Uani 1 2 d R T P . .
Ta2 Ta 0.18742(2) 0.6606 0.84849(2) 0.02837(18) Uani 1 1 d R . . . .
W9 W 0.36106(2) 0.7500 1.50016(2) 0.0314(2) Uani 1 2 d R T P . .
W8 W 0.55066(2) 0.6601 1.46571(2) 0.02818(18) Uani 1 1 d R . . . .
W1 W 0.57368(2) 0.6624 1.25099(2) 0.02627(17) Uani 1 1 d R . . . .
W2 W 0.04572(2) 0.6540 1.08988(2) 0.02835(18) Uani 1 1 d R . . . .
W3 W 0.36895(2) 0.5645 1.28960(2) 0.02915(18) Uani 1 1 d R . . . .
W4 W 0.23294(2) 0.5655 1.05462(2) 0.02854(18) Uani 1 1 d R . . . .
Ta1 Ta 0.00130(2) 0.7500 0.88598(2) 0.0264(2) Uani 1 2 d R T P . .
W6 W 0.18313(2) 0.6532 1.32354(2) 0.03177(19) Uani 1 1 d R . . . .
W7 W 0.43529(2) 0.6613 1.01680(2) 0.02973(18) Uani 1 1 d R . . . .


_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
Ce1 O1 2.377(12) . ?
Ce1 O4W 2.531(2) . ?
Ce1 O7W 2.5377 . ?
Ce1 O3W 2.5478 . ?
Ce1 O35 2.570(11) 3_667 ?
Ce1 O5W 2.569(2) . ?
Ce1 O6W 2.577(3) . ?
Ce1 O8W 2.599(2) . ?
Ce1 O9W 2.599(2) . ?
Ce2 O12W 2.371(2) . ?
Ce2 O12W 2.371(2) 4_575 ?
Ce2 O10 2.383(16) . ?
Ce2 O1W 2.523(2) 4_575 ?
Ce2 O1W 2.523(2) . ?
Ce2 O10W 2.570(3) . ?
Ce2 O11W 2.575(2) . ?
Ce2 O11W 2.575(2) 4_575 ?
Ce2 O2W 2.6274 4_575 ?
Ce2 O2W 2.6275 . ?
O1 Ta2 1.798(12) . ?
O2 W6 1.916(11) . ?
O2 W3 1.926(12) . ?
O3 W1 1.892(11) . ?
O3 W3 1.924(11) . ?
O4 W9 1.943(12) . ?
O4 W8 1.959(13) . ?
O5 W1 1.824(11) . ?
O5 W7 2.008(11) . ?
O6 P1 1.565(15) . ?
O6 Ta1 2.386(14) . ?
O6 Ta2 2.447(11) . ?
O6 Ta2 2.447(11) 4_575 ?
O7 W1 1.914(7) 4_575 ?
O7 W1 1.914(7) . ?
O8 W2 1.847(12) . ?
O8 Ta1 2.023(12) . ?
O9 Ta1 1.953(11) . ?
O9 Ta2 1.956(10) . ?
O10 Ta1 1.773(15) . ?
O11 W7 1.831(11) . ?
O11 Ta2 2.036(11) . ?
O12 P1 1.544(14) . ?
O12 W7 2.365(10) 4_575 ?
O12 W7 2.366(10) . ?
O13 W4 1.924(11) . ?
O13 W2 1.947(11) . ?
O14 W3 1.867(11) . ?
O14 W4 1.964(12) . ?
O15 W2 1.723(11) . ?
O16 W6 1.857(11) . ?
O16 W2 1.964(11) . ?
O17 W2 1.914(5) . ?
O17 W2 1.914(5) 4_575 ?
O18 W3 1.728(12) . ?
O19 W6 1.725(12) . ?
O20 W8 1.897(11) . ?
O20 W3 1.953(11) . ?
O21 W9 1.885(11) . ?
O21 W6 1.966(11) . ?
O22 W6 1.907(4) . ?
O22 W6 1.907(4) 4_575 ?
O23 W8 1.887(11) . ?
O23 W1 1.993(11) . ?
O24 Ta2 1.971(9) . ?
O24 Ta2 1.971(9) 4_575 ?
O25 W4 1.836(12) . ?
O25 Ta2 2.043(12) . ?
O26 W7 1.923(7) 4_575 ?
O26 W7 1.923(7) . ?
O27 W7 1.721(12) . ?
O28 W7 1.897(11) . ?
O28 W4 1.933(11) . ?
O29 P1 1.542(10) . ?
O29 W2 2.366(10) . ?
O29 W4 2.406(11) . ?
O30 P2 1.531(10) . ?
O30 W3 2.383(11) . ?
O30 W6 2.383(10) . ?
O31 P2 1.599(15) . ?
O31 W9 2.373(16) . ?
O31 W8 2.383(10) 4_575 ?
O31 W8 2.383(10) . ?
O32 W9 1.745(18) . ?
O33 W8 1.943(7) 4_575 ?
O33 W8 1.943(7) . ?
O34 W8 1.717(11) . ?
O35 W1 1.725(11) . ?
O35 Ce1 2.570(11) 3_667 ?
O36 P2 1.544(15) . ?
O36 W1 2.350(10) 4_575 ?
O36 W1 2.350(10) . ?
O37 W4 1.728(12) . ?
O12W O12W 1.1463 4_575 ?
O15W O15W 0.9898 4_575 ?
P1 O29 1.542(10) 4_575 ?
P2 O30 1.532(10) 4_575 ?
W9 O21 1.885(11) 4_575 ?
W9 O4 1.943(12) 4_575 ?
Ta1 O9 1.953(11) 4_575 ?
Ta1 O8 2.023(12) 4_575 ?

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
O1 Ce1 O4W 93.7(3) . . ?
O1 Ce1 O7W 79.7(3) . . ?
O4W Ce1 O7W 132.5 . . ?
O1 Ce1 O3W 140.4(3) . . ?
O4W Ce1 O3W 72.9 . . ?
O7W Ce1 O3W 136.6 . . ?
O1 Ce1 O35 132.0(4) . 3_667 ?
O4W Ce1 O35 134.2(3) . 3_667 ?
O7W Ce1 O35 69.4(3) . 3_667 ?
O3W Ce1 O35 69.3(3) . 3_667 ?
O1 Ce1 O5W 72.7(3) . . ?
O4W Ce1 O5W 69.0 . . ?
O7W Ce1 O5W 146.5 . . ?
O3W Ce1 O5W 67.7 . . ?
O35 Ce1 O5W 116.8(3) 3_667 . ?
O1 Ce1 O6W 76.2(3) . . ?
O4W Ce1 O6W 140.1 . . ?
O7W Ce1 O6W 84.2 . . ?
O3W Ce1 O6W 90.4 . . ?
O35 Ce1 O6W 65.2(3) 3_667 . ?
O5W Ce1 O6W 71.2 . . ?
O1 Ce1 O8W 144.1(3) . . ?
O4W Ce1 O8W 76.4 . . ?
O7W Ce1 O8W 82.1 . . ?
O3W Ce1 O8W 70.0 . . ?
O35 Ce1 O8W 67.1(3) 3_667 . ?
O5W Ce1 O8W 131.3 . . ?
O6W Ce1 O8W 132.2 . . ?
O1 Ce1 O9W 74.9(3) . . ?
O4W Ce1 O9W 65.1 . . ?
O7W Ce1 O9W 67.8 . . ?
O3W Ce1 O9W 126.8 . . ?
O35 Ce1 O9W 121.9(3) 3_667 . ?
O5W Ce1 O9W 120.7 . . ?
O6W Ce1 O9W 142.7 . . ?
O8W Ce1 O9W 69.7 . . ?
O12W Ce2 O12W 28.0 . 4_575 ?
O12W Ce2 O10 145.4(4) . . ?
O12W Ce2 O10 145.4(4) 4_575 . ?
O12W Ce2 O1W 77.6 . 4_575 ?
O12W Ce2 O1W 61.7 4_575 4_575 ?
O10 Ce2 O1W 84.1(4) . 4_575 ?
O12W Ce2 O1W 61.7 . . ?
O12W Ce2 O1W 77.6 4_575 . ?
O10 Ce2 O1W 84.1(4) . . ?
O1W Ce2 O1W 64.9 4_575 . ?
O12W Ce2 O10W 139.94(6) . . ?
O12W Ce2 O10W 139.94(6) 4_575 . ?
O10 Ce2 O10W 69.9(4) . . ?
O1W Ce2 O10W 138.65(6) 4_575 . ?
O1W Ce2 O10W 138.65(6) . . ?
O12W Ce2 O11W 65.5 . . ?
O12W Ce2 O11W 81.9 4_575 . ?
O10 Ce2 O11W 130.6(3) . . ?
O1W Ce2 O11W 142.52(7) 4_575 . ?
O1W Ce2 O11W 100.6 . . ?
O10W Ce2 O11W 75.62(7) . . ?
O12W Ce2 O11W 81.9 . 4_575 ?
O12W Ce2 O11W 65.5 4_575 4_575 ?
O10 Ce2 O11W 130.6(3) . 4_575 ?
O1W Ce2 O11W 100.6 4_575 4_575 ?
O1W Ce2 O11W 142.52(7) . 4_575 ?
O10W Ce2 O11W 75.62(7) . 4_575 ?
O11W Ce2 O11W 69.2 . 4_575 ?
O12W Ce2 O2W 125.3 . 4_575 ?
O12W Ce2 O2W 97.4 4_575 4_575 ?
O10 Ce2 O2W 71.21(9) . 4_575 ?
O1W Ce2 O2W 67.1 4_575 4_575 ?
O1W Ce2 O2W 127.56(6) . 4_575 ?
O10W Ce2 O2W 74.24(4) . 4_575 ?
O11W Ce2 O2W 130.71(7) . 4_575 ?
O11W Ce2 O2W 66.1 4_575 4_575 ?
O12W Ce2 O2W 97.4 . . ?
O12W Ce2 O2W 125.3 4_575 . ?
O10 Ce2 O2W 71.21(9) . . ?
O1W Ce2 O2W 127.56(6) 4_575 . ?
O1W Ce2 O2W 67.1 . . ?
O10W Ce2 O2W 74.24(4) . . ?
O11W Ce2 O2W 66.1 . . ?
O11W Ce2 O2W 130.71(7) 4_575 . ?
O2W Ce2 O2W 137.21(8) 4_575 . ?
Ta2 O1 Ce1 158.1(7) . . ?
W6 O2 W3 122.2(5) . . ?
W1 O3 W3 153.7(7) . . ?
W9 O4 W8 122.7(6) . . ?
W1 O5 W7 163.2(7) . . ?
P1 O6 Ta1 126.4(8) . . ?
P1 O6 Ta2 125.6(4) . . ?
Ta1 O6 Ta2 89.4(4) . . ?
P1 O6 Ta2 125.6(4) . 4_575 ?
Ta1 O6 Ta2 89.4(4) . 4_575 ?
Ta2 O6 Ta2 88.8(5) . 4_575 ?
W1 O7 W1 122.3(7) 4_575 . ?
W2 O8 Ta1 151.5(6) . . ?
Ta1 O9 Ta2 120.9(5) . . ?
Ta1 O10 Ce2 160.8(10) . . ?
W7 O11 Ta2 154.0(7) . . ?
P1 O12 W7 127.4(4) . 4_575 ?
P1 O12 W7 127.4(4) . . ?
W7 O12 W7 91.7(5) 4_575 . ?
W4 O13 W2 122.2(6) . . ?
W3 O14 W4 164.5(6) . . ?
W6 O16 W2 163.1(7) . . ?
W2 O17 W2 147.3(9) . 4_575 ?
W8 O20 W3 151.6(6) . . ?
W9 O21 W6 150.8(7) . . ?
W6 O22 W6 152.5(9) . 4_575 ?
W8 O23 W1 147.0(6) . . ?
Ta2 O24 Ta2 120.5(9) . 4_575 ?
W4 O25 Ta2 153.2(6) . . ?
W7 O26 W7 123.9(8) 4_575 . ?
W7 O28 W4 145.9(6) . . ?
P1 O29 W2 128.3(6) . . ?
P1 O29 W4 125.7(6) . . ?
W2 O29 W4 90.5(3) . . ?
P2 O30 W3 129.1(5) . . ?
P2 O30 W6 127.6(6) . . ?
W3 O30 W6 89.8(3) . . ?
P2 O31 W9 122.8(8) . . ?
P2 O31 W8 124.1(5) . 4_575 ?
W9 O31 W8 92.1(5) . 4_575 ?
P2 O31 W8 124.1(5) . . ?
W9 O31 W8 92.1(5) . . ?
W8 O31 W8 92.4(5) 4_575 . ?
W8 O33 W8 124.6(7) 4_575 . ?
W1 O35 Ce1 167.2(7) . 3_667 ?
P2 O36 W1 129.2(4) . 4_575 ?
P2 O36 W1 129.2(4) . . ?
W1 O36 W1 91.0(5) 4_575 . ?
O12W O12W Ce2 76.0 4_575 . ?
O29 P1 O29 108.4(8) . 4_575 ?
O29 P1 O12 111.7(5) . . ?
O29 P1 O12 111.7(5) 4_575 . ?
O29 P1 O6 108.4(5) . . ?
O29 P1 O6 108.4(5) 4_575 . ?
O12 P1 O6 108.2(8) . . ?
O30 P2 O30 112.1(7) . 4_575 ?
O30 P2 O36 111.4(5) . . ?
O30 P2 O36 111.4(5) 4_575 . ?
O30 P2 O31 108.2(5) . . ?
O30 P2 O31 108.2(5) 4_575 . ?
O36 P2 O31 105.2(8) . . ?
O1 Ta2 O9 101.8(5) . . ?
O1 Ta2 O24 101.9(6) . . ?
O9 Ta2 O24 92.5(5) . . ?
O1 Ta2 O11 102.0(5) . . ?
O9 Ta2 O11 155.3(5) . . ?
O24 Ta2 O11 89.2(6) . . ?
O1 Ta2 O25 101.5(5) . . ?
O9 Ta2 O25 89.0(4) . . ?
O24 Ta2 O25 155.8(5) . . ?
O11 Ta2 O25 79.8(4) . . ?
O1 Ta2 O6 174.5(5) . . ?
O9 Ta2 O6 74.0(4) . . ?
O24 Ta2 O6 75.1(5) . . ?
O11 Ta2 O6 82.7(5) . . ?
O25 Ta2 O6 82.1(4) . . ?
O32 W9 O21 102.6(6) . . ?
O32 W9 O21 102.6(5) . 4_575 ?
O21 W9 O21 87.0(7) . 4_575 ?
O32 W9 O4 99.8(6) . . ?
O21 W9 O4 88.8(5) . . ?
O21 W9 O4 157.6(5) 4_575 . ?
O32 W9 O4 99.8(6) . 4_575 ?
O21 W9 O4 157.6(5) . 4_575 ?
O21 W9 O4 88.8(5) 4_575 4_575 ?
O4 W9 O4 86.7(7) . 4_575 ?
O32 W9 O31 169.6(7) . . ?
O21 W9 O31 84.8(5) . . ?
O21 W9 O31 84.8(5) 4_575 . ?
O4 W9 O31 72.8(5) . . ?
O4 W9 O31 72.8(5) 4_575 . ?
O34 W8 O23 100.8(5) . . ?
O34 W8 O20 103.8(5) . . ?
O23 W8 O20 88.5(5) . . ?
O34 W8 O33 100.6(6) . . ?
O23 W8 O33 87.0(6) . . ?
O20 W8 O33 155.6(5) . . ?
O34 W8 O4 101.4(6) . . ?
O23 W8 O4 157.6(5) . . ?
O20 W8 O4 88.7(5) . . ?
O33 W8 O4 86.4(6) . . ?
O34 W8 O31 169.9(5) . . ?
O23 W8 O31 85.3(5) . . ?
O20 W8 O31 84.3(4) . . ?
O33 W8 O31 71.5(5) . . ?
O4 W8 O31 72.3(5) . . ?
O35 W1 O5 100.4(5) . . ?
O35 W1 O3 101.5(5) . . ?
O5 W1 O3 90.1(5) . . ?
O35 W1 O7 99.7(5) . . ?
O5 W1 O7 92.6(6) . . ?
O3 W1 O7 157.7(5) . . ?
O35 W1 O23 94.4(5) . . ?
O5 W1 O23 165.2(5) . . ?
O3 W1 O23 85.8(5) . . ?
O7 W1 O23 86.0(6) . . ?
O35 W1 O36 171.8(5) . . ?
O5 W1 O36 83.8(5) . . ?
O3 W1 O36 85.5(4) . . ?
O7 W1 O36 72.9(4) . . ?
O23 W1 O36 81.7(5) . . ?
O15 W2 O8 99.6(5) . . ?
O15 W2 O17 102.4(6) . . ?
O8 W2 O17 89.2(5) . . ?
O15 W2 O13 99.5(5) . . ?
O8 W2 O13 92.2(5) . . ?
O17 W2 O13 157.5(6) . . ?
O15 W2 O16 96.3(5) . . ?
O8 W2 O16 163.9(5) . . ?
O17 W2 O16 85.6(5) . . ?
O13 W2 O16 87.0(5) . . ?
O15 W2 O29 173.1(5) . . ?
O8 W2 O29 83.0(4) . . ?
O17 W2 O29 83.9(5) . . ?
O13 W2 O29 73.9(4) . . ?
O16 W2 O29 81.4(4) . . ?
O18 W3 O14 99.4(5) . . ?
O18 W3 O2 101.2(5) . . ?
O14 W3 O2 92.1(5) . . ?
O18 W3 O3 101.1(5) . . ?
O14 W3 O3 89.0(5) . . ?
O2 W3 O3 157.1(5) . . ?
O18 W3 O20 98.2(5) . . ?
O14 W3 O20 161.9(5) . . ?
O2 W3 O20 88.4(5) . . ?
O3 W3 O20 83.7(5) . . ?
O18 W3 O30 174.9(5) . . ?
O14 W3 O30 81.9(4) . . ?
O2 W3 O30 73.7(4) . . ?
O3 W3 O30 83.8(4) . . ?
O20 W3 O30 80.9(4) . . ?
O37 W4 O25 100.2(5) . . ?
O37 W4 O13 98.8(5) . . ?
O25 W4 O13 93.1(5) . . ?
O37 W4 O28 103.3(5) . . ?
O25 W4 O28 89.4(5) . . ?
O13 W4 O28 157.0(5) . . ?
O37 W4 O14 95.6(5) . . ?
O25 W4 O14 163.9(5) . . ?
O13 W4 O14 87.2(5) . . ?
O28 W4 O14 84.3(4) . . ?
O37 W4 O29 171.6(5) . . ?
O25 W4 O29 83.5(4) . . ?
O13 W4 O29 73.4(4) . . ?
O28 W4 O29 84.2(4) . . ?
O14 W4 O29 81.2(4) . . ?
O10 Ta1 O9 101.5(5) . 4_575 ?
O10 Ta1 O9 101.5(5) . . ?
O9 Ta1 O9 91.6(6) 4_575 . ?
O10 Ta1 O8 100.1(5) . 4_575 ?
O9 Ta1 O8 88.8(5) 4_575 4_575 ?
O9 Ta1 O8 157.8(4) . 4_575 ?
O10 Ta1 O8 100.1(5) . . ?
O9 Ta1 O8 157.8(4) 4_575 . ?
O9 Ta1 O8 88.8(5) . . ?
O8 Ta1 O8 82.7(6) 4_575 . ?
O10 Ta1 O6 175.6(7) . . ?
O9 Ta1 O6 75.5(4) 4_575 . ?
O9 Ta1 O6 75.5(4) . . ?
O8 Ta1 O6 83.2(4) 4_575 . ?
O8 Ta1 O6 83.2(4) . . ?
O19 W6 O16 101.0(6) . . ?
O19 W6 O22 101.3(7) . . ?
O16 W6 O22 89.2(6) . . ?
O19 W6 O2 99.7(5) . . ?
O16 W6 O2 91.6(5) . . ?
O22 W6 O2 158.4(6) . . ?
O19 W6 O21 96.2(6) . . ?
O16 W6 O21 162.7(5) . . ?
O22 W6 O21 85.0(6) . . ?
O2 W6 O21 87.9(5) . . ?
O19 W6 O30 173.0(5) . . ?
O16 W6 O30 82.3(4) . . ?
O22 W6 O30 84.8(6) . . ?
O2 W6 O30 73.9(4) . . ?
O21 W6 O30 80.9(4) . . ?
O27 W7 O11 100.9(6) . . ?
O27 W7 O28 102.0(6) . . ?
O11 W7 O28 89.0(5) . . ?
O27 W7 O26 100.7(6) . . ?
O11 W7 O26 94.0(6) . . ?
O28 W7 O26 156.2(6) . . ?
O27 W7 O5 94.2(5) . . ?
O11 W7 O5 164.5(5) . . ?
O28 W7 O5 84.3(5) . . ?
O26 W7 O5 86.8(6) . . ?
O27 W7 O12 172.1(5) . . ?
O11 W7 O12 83.4(5) . . ?
O28 W7 O12 84.7(4) . . ?
O26 W7 O12 72.2(5) . . ?
O5 W7 O12 82.1(5) . . ?

_refine_diff_density_max         3.461
_refine_diff_density_min         -2.714
_refine_diff_density_rms         0.715

