# 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. 
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data_1Ce
_database_code_depnum_ccdc_archive 'CCDC 1527782'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-03-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_1Ce                 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 55 Report
RESPONSE: Due to the existence of a large amount of heavy atoms
 in this large structure, the intensity data are not very good, 
 leading to the ADP max/min ratio of many C and O atoms, 
 and it is very difficult to refine this large structure, therefore,
 in the final refinement, the W, As, lanthanoid, 
 and P heavy atoms were refined anisotropically;
 the O and C atoms were refined isotropically.
;
_vrf_PLAT602_1Ce                 
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info
RESPONSE: For solvent accessible voids in the structure, it is well known
 that the packing of the large molecules often result in the occurrence of
 a large number of pores or channels in the solid-state structures,
 which is related to the fact that it is rather difficult for large molecules
 to adopt the most close arrangement when they form the crystals. Therefore,
 the large solvent accessible voids in the structure of the title compound
 can be expected. This phenomenon has been also observed in ployoxometalate
 derivatives (such as: B. S. Bassil, M. Ibrahim, S. S. Mal, A. Suchopar,
 R. N. Biboum, B. Keita, L. Nadjo, S. Nellutla, J. van Tol, N. S. Dalal and
 U. Kortz, Inorg. Chem., 2010, 49, 4949; Y. Lu, Y. Xu, E. B. Wang, J. L?^1^,
 C. W. Hu and L. Xu, Cryst. Growth Des., 2005, 5, 257; Nsouli, N. H.;
 Ismail, A. H.; Helgadottir, I. S.; Dickman, M. H.; Clemente-Juan and
 J. M. Kortz, U. Inorg. Chem., 2009, 48, 5884). 
;
# end Validation Reply Form
_audit_creation_date             2016-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C8 H16 As4 Ce8 O212 P8 W44), 17(O)'
_chemical_formula_sum            'C4 H82 As2 Ce4 N0 O123 P4 W22'
_chemical_formula_weight         6977.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.115(3)
_cell_length_b                   16.256(3)
_cell_length_c                   27.421(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.521(4)
_cell_angle_gamma                90
_cell_volume                     6492(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3487
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.37
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.141
_shelx_estimated_absorpt_T_min   0.075
_exptl_absorpt_coefficient_mu    21.436
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1709 before and 0.0704 after correction.
The Ratio of minimum to maximum transmission is 0.3593.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.570
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6152
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1005
_diffrn_reflns_av_unetI/netI     0.1147
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33066
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         1.882
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7452
_reflns_number_total             11518
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         2.942
_refine_diff_density_min         -2.840
_refine_diff_density_rms         0.444
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         11518
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0612P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1486
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: O10W(0.4) O11W(0.6) O18W(0.5) O19W(0.5) O20W(0.5) O21W(0.5)
 O22W(0.5)
 Fixed Uiso: O6W(0.08266) O7W(0.0825) O9W(0.08631)
3.a Me refined with riding coordinates:
 C2(H2A,H2B,H2C)
3.b Tetrahedral OH refined with riding coordinates:
 O43(H43)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.56240(6) 0.22729(6) 0.44887(3) 0.0230(2) Uani 1 1 d . . . . .
W2 W 0.75113(6) 0.28263(6) 0.39117(3) 0.0229(2) Uani 1 1 d . . . . .
W3 W 0.58493(6) 0.23634(6) 0.57315(3) 0.0242(2) Uani 1 1 d . . . . .
W4 W 0.93225(6) 0.36782(6) 0.47550(3) 0.0215(2) Uani 1 1 d . . . . .
W5 W 0.89549(7) 0.16144(6) 0.47599(3) 0.0274(2) Uani 1 1 d . . . . .
W6 W 0.95731(6) 0.37700(6) 0.61041(3) 0.0277(2) Uani 1 1 d . . . . .
W7 W 0.80011(7) 0.30473(7) 0.66585(3) 0.0304(3) Uani 1 1 d . . . . .
W8 W 0.70440(7) 0.09674(6) 0.52677(4) 0.0307(2) Uani 1 1 d . . . . .
W9 W 0.91777(7) 0.17073(7) 0.61414(4) 0.0346(3) Uani 1 1 d . . . . .
W10 W 0.59538(6) 0.44028(5) 0.41621(3) 0.0189(2) Uani 1 1 d . . . . .
W11 W 0.37359(6) 0.54607(6) 0.39828(3) 0.0198(2) Uani 1 1 d . . . . .
Ce1 Ce 0.80257(8) 0.56681(8) 0.52513(4) 0.0200(3) Uani 1 1 d . . . . .
Ce2 Ce 0.65082(11) 0.72140(11) 0.26537(7) 0.0552(5) Uani 1 1 d . . . . .
As1 As 0.75656(14) 0.32404(13) 0.52625(7) 0.0177(5) Uani 1 1 d . . . . .
P1 P 0.5141(4) 0.5689(4) 0.3226(2) 0.0247(14) Uani 1 1 d . . . . .
P2 P 0.4121(4) 0.4125(4) 0.31638(19) 0.0223(13) Uani 1 1 d . . . . .
O1 O 0.6849(9) 0.3841(8) 0.3929(5) 0.023(3) Uiso 1 1 d . . . . .
O2 O 0.9109(10) 0.3639(9) 0.6709(5) 0.031(4) Uiso 1 1 d . . . . .
O3 O 0.8177(9) 0.2863(8) 0.4828(5) 0.018(3) Uiso 1 1 d . . . . .
O4 O 0.5002(9) 0.3806(8) 0.3543(5) 0.021(3) Uiso 1 1 d . . . . .
O5 O 0.9336(10) 0.1603(9) 0.5479(5) 0.032(4) Uiso 1 1 d . . . . .
O6 O 0.9524(11) 0.0759(10) 0.4640(6) 0.041(4) Uiso 1 1 d . . . . .
O7 O 0.3501(9) 0.4587(8) 0.3438(5) 0.018(3) Uiso 1 1 d . . . . .
O8 O 0.4870(8) 0.4937(8) 0.4245(4) 0.015(3) Uiso 1 1 d . . . . .
O9 O 0.4616(10) 0.2137(9) 0.4013(5) 0.033(4) Uiso 1 1 d . . . . .
O10 O 0.6131(10) 0.1262(9) 0.5659(5) 0.026(3) Uiso 1 1 d . . . . .
O11 O 0.4034(9) 0.6437(8) 0.4335(4) 0.016(3) Uiso 1 1 d . . . . .
O12 O 0.8596(9) 0.3442(8) 0.4060(5) 0.019(3) Uiso 1 1 d . . . . .
O13 O 0.8343(9) 0.2939(8) 0.5851(5) 0.017(3) Uiso 1 1 d . . . . .
O14 O 0.8704(10) 0.4542(9) 0.4817(5) 0.026(3) Uiso 1 1 d . . . . .
O15 O 0.4420(9) 0.6039(9) 0.3483(5) 0.025(3) Uiso 1 1 d . . . . .
O16 O 0.7939(11) 0.3036(10) 0.7267(6) 0.043(4) Uiso 1 1 d . . . . .
O17 O 0.8640(10) 0.2055(9) 0.6668(5) 0.032(4) Uiso 1 1 d . . . . .
O18 O 0.9732(10) 0.2462(9) 0.4709(5) 0.029(4) Uiso 1 1 d . . . . .
O19 O 0.7801(10) 0.1116(9) 0.4861(5) 0.034(4) Uiso 1 1 d . . . . .
O20 O 0.4999(11) 0.2271(10) 0.6032(6) 0.036(4) Uiso 1 1 d . . . . .
O21 O 0.7242(10) 0.2699(9) 0.3278(5) 0.029(4) Uiso 1 1 d . . . . .
O22 O 0.5098(10) 0.2400(9) 0.5043(5) 0.025(3) Uiso 1 1 d . . . . .
O23 O 0.6844(9) 0.2360(8) 0.5216(5) 0.019(3) Uiso 1 1 d . . . . .
O24 O 0.9789(10) 0.3493(9) 0.5462(5) 0.028(4) Uiso 1 1 d . . . . .
O25 O 0.5744(9) 0.3487(9) 0.4512(5) 0.025(3) Uiso 1 1 d . . . . .
O26 O 0.6541(9) 0.2346(8) 0.4124(5) 0.024(3) Uiso 1 1 d . . . . .
O27 O 0.5947(9) 0.5235(8) 0.3625(5) 0.019(3) Uiso 1 1 d . . . . .
O28 O 0.8167(10) 0.1840(9) 0.4089(5) 0.026(3) Uiso 1 1 d . . . . .
O29 O 0.9992(10) 0.2564(9) 0.6285(5) 0.031(4) Uiso 1 1 d . . . . .
O30 O 1.0619(11) 0.4213(10) 0.6412(6) 0.041(4) Uiso 1 1 d . . . . .
O31 O 0.7973(10) 0.1172(9) 0.5834(5) 0.029(4) Uiso 1 1 d . . . . .
O32 O 0.3592(10) 0.3469(9) 0.2817(5) 0.032(4) Uiso 1 1 d . . . . .
O33 O 0.2661(10) 0.5973(9) 0.3567(5) 0.026(3) Uiso 1 1 d . . . . .
O34 O 0.6748(10) 0.4925(9) 0.4640(5) 0.026(3) Uiso 1 1 d . . . . .
O35 O 0.8848(10) 0.4607(9) 0.5854(5) 0.024(3) Uiso 1 1 d . . . . .
O36 O 0.6902(10) 0.2501(9) 0.6289(6) 0.034(4) Uiso 1 1 d . . . . .
O37 O 1.0312(9) 0.4060(8) 0.4615(5) 0.023(3) Uiso 1 1 d . . . . .
O38 O 0.3163(9) 0.4966(8) 0.4358(5) 0.022(3) Uiso 1 1 d . . . . .
O39 O 0.5534(11) 0.6310(10) 0.2936(6) 0.036(4) Uiso 1 1 d . . . . .
O40 O 0.5952(11) 0.1214(10) 0.4673(6) 0.037(4) Uiso 1 1 d . . . . .
O41 O 0.6898(12) -0.0080(11) 0.5277(6) 0.047(5) Uiso 1 1 d . . . . .
O42 O 0.9812(12) 0.0877(11) 0.6419(6) 0.053(5) Uiso 1 1 d . . . . .
O43 O 0.5162(13) 0.4543(12) 0.2559(7) 0.061(6) Uiso 1 1 d . . . . .
H43 H 0.4926 0.4161 0.2375 0.091 Uiso 1 1 calc R . . . .
C1 C 0.4495(16) 0.4899(14) 0.2790(8) 0.028(5) Uiso 1 1 d . . . . .
C2 C 0.3723(16) 0.5261(14) 0.2427(8) 0.033(6) Uiso 1 1 d . . . . .
H2A H 0.3304 0.5486 0.2600 0.050 Uiso 1 1 calc R . . . .
H2B H 0.3935 0.5690 0.2246 0.050 Uiso 1 1 calc R . . . .
H2C H 0.3415 0.4847 0.2193 0.050 Uiso 1 1 calc R . . . .
O1W O 0.8353(12) 0.7203(11) 0.5268(6) 0.047(5) Uiso 1 1 d . . . . .
O2W O 0.8010(13) 0.6144(12) 0.4363(7) 0.057(5) Uiso 1 1 d . . . . .
O3W O 0.6546(14) 0.6552(13) 0.5072(7) 0.069(6) Uiso 1 1 d . . . . .
O4W O 0.8311(12) 0.6276(11) 0.6131(6) 0.050(5) Uiso 1 1 d . . . . .
O5W O 0.4890(11) 0.7327(10) 0.2065(6) 0.040(4) Uiso 1 1 d . . . . .
O6W O 0.6254(15) 0.6024(14) 0.1987(8) 0.083 Uiso 1 1 d . . . . .
O7W O 0.7838(16) 0.8027(14) 0.3156(8) 0.082 Uiso 1 1 d . . . . .
O8W O 0.7605(15) 0.6119(14) 0.3116(8) 0.082(7) Uiso 1 1 d . . . . .
O9W O 0.7804(16) 0.7190(14) 0.2240(9) 0.086 Uiso 1 1 d . . . . .
O10W O 0.662(3) 0.722(2) 0.3723(14) 0.035(10) Uiso 0.4 1 d . . P A 1
O11W O 0.5598(18) 0.8220(17) 0.3077(10) 0.041(7) Uiso 0.6 1 d . . P A 2
O12W O 0.3850(10) 0.7491(9) 0.2765(5) 0.027(4) Uiso 1 1 d . . . . .
O13W O 0.1422(14) 0.2795(12) 0.0801(8) 0.068(6) Uiso 1 1 d . . . . .
O14W O 0.3178(15) 0.3235(14) 0.0120(8) 0.080(7) Uiso 1 1 d . . . . .
O15W O 0.8532(17) 0.5830(16) 0.9786(9) 0.101(8) Uiso 1 1 d . . . . .
O16W O 0.960(2) 0.092(2) 0.8401(12) 0.139(11) Uiso 1 1 d . . . . .
O17W O 0.491(2) 0.501(2) 0.9017(13) 0.157(13) Uiso 1 1 d . . . . .
O18W O 0.643(3) 0.913(2) 0.3946(13) 0.055(10) Uiso 0.5 1 d . . P . .
O19W O 0.120(3) 0.040(2) 0.7984(14) 0.065(11) Uiso 0.5 1 d . . P . .
O20W O 0.272(3) 0.241(2) 0.3807(15) 0.066(12) Uiso 0.5 1 d . . P . .
O21W O 0.715(3) 0.451(3) 0.2924(16) 0.075(13) Uiso 0.5 1 d . . P . .
O22W O 0.165(3) 0.053(3) 0.7128(16) 0.082(14) Uiso 0.5 1 d . . 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
W1 O9 1.734(15) . ?
W1 O22 1.906(13) . ?
W1 O23 2.331(13) . ?
W1 O25 1.982(14) . ?
W1 O26 1.917(14) . ?
W1 O40 1.825(16) . ?
W2 O1 1.937(14) . ?
W2 O3 2.445(12) . ?
W2 O12 1.870(13) . ?
W2 O21 1.687(14) . ?
W2 O26 1.887(14) . ?
W2 O28 1.879(14) . ?
W3 O10 1.863(14) . ?
W3 O11 1.970(13) 3_666 ?
W3 O20 1.709(15) . ?
W3 O22 1.926(14) . ?
W3 O23 2.322(13) . ?
W3 O36 1.902(15) . ?
W4 O3 2.231(13) . ?
W4 O12 1.965(12) . ?
W4 O14 1.720(14) . ?
W4 O18 2.086(15) . ?
W4 O24 1.902(14) . ?
W4 O37 1.754(14) . ?
W5 O3 2.379(13) . ?
W5 O5 1.901(14) . ?
W5 O6 1.713(16) . ?
W5 O18 1.840(15) . ?
W5 O19 2.008(15) . ?
W5 O28 1.940(14) . ?
W6 O2 1.977(14) . ?
W6 O13 2.252(13) . ?
W6 O24 1.927(14) . ?
W6 O29 2.079(15) . ?
W6 O30 1.736(16) . ?
W6 O35 1.766(14) . ?
W7 O2 1.905(15) . ?
W7 O13 2.410(12) . ?
W7 O16 1.696(16) . ?
W7 O17 1.876(15) . ?
W7 O33 1.894(14) 3_666 ?
W7 O36 1.917(15) . ?
W8 O10 2.020(14) . ?
W8 O19 1.815(15) . ?
W8 O23 2.283(13) . ?
W8 O31 1.824(14) . ?
W8 O40 2.025(15) . ?
W8 O41 1.719(18) . ?
W9 O5 1.902(14) . ?
W9 O13 2.387(13) . ?
W9 O17 1.921(15) . ?
W9 O29 1.830(15) . ?
W9 O31 1.990(15) . ?
W9 O42 1.711(18) . ?
W10 O1 1.881(13) . ?
W10 O4 2.141(13) . ?
W10 O8 1.920(12) . ?
W10 O25 1.844(14) . ?
W10 O27 1.997(13) . ?
W10 O34 1.743(14) . ?
W11 O7 2.022(13) . ?
W11 O8 1.877(12) . ?
W11 O11 1.850(13) . ?
W11 O15 2.142(14) . ?
W11 O33 1.908(14) . ?
W11 O38 1.712(13) . ?
Ce1 O14 2.544(14) . ?
Ce1 O34 2.503(14) . ?
Ce1 O35 2.480(14) . ?
Ce1 O37 2.479(14) 3_766 ?
Ce1 O38 2.544(14) 3_666 ?
Ce1 O1W 2.542(17) . ?
Ce1 O2W 2.549(18) . ?
Ce1 O3W 2.59(2) . ?
Ce1 O4W 2.535(17) . ?
Ce2 O32 2.397(15) 2_655 ?
Ce2 O39 2.353(16) . ?
Ce2 O5W 2.551(16) . ?
Ce2 O6W 2.62(2) . ?
Ce2 O7W 2.49(2) . ?
Ce2 O8W 2.53(2) . ?
Ce2 O9W 2.51(2) . ?
Ce2 O10W 2.89(4) . ?
Ce2 O11W 2.60(3) . ?
As1 O3 1.799(13) . ?
As1 O13 1.793(13) . ?
As1 O23 1.783(13) . ?
P1 O15 1.555(14) . ?
P1 O27 1.586(14) . ?
P1 O39 1.502(16) . ?
P1 C1 1.85(2) . ?
P2 O4 1.544(14) . ?
P2 O7 1.545(14) . ?
P2 O32 1.508(15) . ?
P2 C1 1.81(2) . ?
O11 W3 1.970(13) 3_666 ?
O32 Ce2 2.397(15) 2_645 ?
O33 W7 1.894(14) 3_666 ?
O37 Ce1 2.479(14) 3_766 ?
O38 Ce1 2.544(13) 3_666 ?
O43 H43 0.8200 . ?
O43 C1 1.45(3) . ?
C1 C2 1.44(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

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
O9 W1 O22 98.3(6) . . ?
O9 W1 O23 170.4(6) . . ?
O9 W1 O25 101.9(6) . . ?
O9 W1 O26 103.2(6) . . ?
O9 W1 O40 101.9(7) . . ?
O22 W1 O23 73.4(5) . . ?
O22 W1 O25 85.4(6) . . ?
O22 W1 O26 157.4(6) . . ?
O25 W1 O23 82.4(5) . . ?
O26 W1 O23 85.8(5) . . ?
O26 W1 O25 83.3(6) . . ?
O40 W1 O22 91.2(6) . . ?
O40 W1 O23 74.1(6) . . ?
O40 W1 O25 156.2(6) . . ?
O40 W1 O26 91.3(6) . . ?
O1 W2 O3 91.6(5) . . ?
O12 W2 O1 88.1(6) . . ?
O12 W2 O3 70.6(5) . . ?
O12 W2 O26 149.7(5) . . ?
O12 W2 O28 91.7(6) . . ?
O21 W2 O1 98.4(6) . . ?
O21 W2 O3 168.7(6) . . ?
O21 W2 O12 104.2(6) . . ?
O21 W2 O26 105.9(6) . . ?
O21 W2 O28 97.3(6) . . ?
O26 W2 O1 84.0(6) . . ?
O26 W2 O3 80.4(5) . . ?
O28 W2 O1 163.9(6) . . ?
O28 W2 O3 73.2(5) . . ?
O28 W2 O26 88.1(6) . . ?
O10 W3 O11 155.8(6) . 3_666 ?
O10 W3 O22 91.0(6) . . ?
O10 W3 O23 74.3(5) . . ?
O10 W3 O36 91.9(6) . . ?
O11 W3 O23 81.8(5) 3_666 . ?
O20 W3 O10 100.9(7) . . ?
O20 W3 O11 103.2(6) . 3_666 ?
O20 W3 O22 98.8(7) . . ?
O20 W3 O23 170.4(6) . . ?
O20 W3 O36 101.4(7) . . ?
O22 W3 O11 85.6(5) . 3_666 ?
O22 W3 O23 73.2(5) . . ?
O36 W3 O11 83.2(6) . 3_666 ?
O36 W3 O22 158.6(6) . . ?
O36 W3 O23 87.2(6) . . ?
O12 W4 O3 74.1(5) . . ?
O12 W4 O18 81.6(5) . . ?
O14 W4 O3 91.1(6) . . ?
O14 W4 O12 94.5(6) . . ?
O14 W4 O18 163.3(6) . . ?
O14 W4 O24 95.2(6) . . ?
O14 W4 O37 104.5(7) . . ?
O18 W4 O3 72.1(5) . . ?
O24 W4 O3 84.2(5) . . ?
O24 W4 O12 156.3(6) . . ?
O24 W4 O18 82.9(6) . . ?
O37 W4 O3 163.2(6) . . ?
O37 W4 O12 98.4(6) . . ?
O37 W4 O18 92.2(6) . . ?
O37 W4 O24 100.0(6) . . ?
O5 W5 O3 86.9(5) . . ?
O5 W5 O19 83.5(6) . . ?
O5 W5 O28 157.5(6) . . ?
O6 W5 O3 173.0(6) . . ?
O6 W5 O5 99.4(7) . . ?
O6 W5 O18 103.3(7) . . ?
O6 W5 O19 101.4(7) . . ?
O6 W5 O28 100.6(7) . . ?
O18 W5 O3 72.9(6) . . ?
O18 W5 O5 93.7(6) . . ?
O18 W5 O19 155.3(6) . . ?
O18 W5 O28 91.6(6) . . ?
O19 W5 O3 82.4(5) . . ?
O28 W5 O3 73.9(5) . . ?
O28 W5 O19 82.7(6) . . ?
O2 W6 O13 75.2(5) . . ?
O2 W6 O29 81.5(6) . . ?
O24 W6 O2 157.8(6) . . ?
O24 W6 O13 84.6(5) . . ?
O24 W6 O29 83.3(6) . . ?
O29 W6 O13 71.4(5) . . ?
O30 W6 O2 96.8(7) . . ?
O30 W6 O13 165.3(6) . . ?
O30 W6 O24 100.7(7) . . ?
O30 W6 O29 95.5(7) . . ?
O30 W6 O35 105.0(7) . . ?
O35 W6 O2 95.0(6) . . ?
O35 W6 O13 88.1(6) . . ?
O35 W6 O24 93.7(6) . . ?
O35 W6 O29 159.5(6) . . ?
O2 W7 O13 72.7(5) . . ?
O2 W7 O36 153.3(6) . . ?
O16 W7 O2 102.3(7) . . ?
O16 W7 O13 169.9(6) . . ?
O16 W7 O17 98.1(7) . . ?
O16 W7 O33 99.6(7) . 3_666 ?
O16 W7 O36 104.3(7) . . ?
O17 W7 O2 89.7(6) . . ?
O17 W7 O13 73.4(5) . . ?
O17 W7 O33 162.2(6) . 3_666 ?
O17 W7 O36 88.8(6) . . ?
O33 W7 O2 88.7(6) 3_666 . ?
O33 W7 O13 89.2(5) 3_666 . ?
O33 W7 O36 84.8(6) 3_666 . ?
O36 W7 O13 81.3(5) . . ?
O10 W8 O23 72.5(5) . . ?
O10 W8 O40 81.7(6) . . ?
O19 W8 O10 158.1(6) . . ?
O19 W8 O23 85.7(6) . . ?
O19 W8 O31 91.7(6) . . ?
O19 W8 O40 89.5(6) . . ?
O31 W8 O10 89.1(6) . . ?
O31 W8 O23 86.0(6) . . ?
O31 W8 O40 157.7(6) . . ?
O40 W8 O23 71.8(6) . . ?
O41 W8 O10 96.8(7) . . ?
O41 W8 O19 104.2(7) . . ?
O41 W8 O23 165.5(7) . . ?
O41 W8 O31 104.0(7) . . ?
O41 W8 O40 97.3(7) . . ?
O5 W9 O13 86.9(5) . . ?
O5 W9 O17 158.4(6) . . ?
O5 W9 O31 83.7(6) . . ?
O17 W9 O13 73.2(5) . . ?
O17 W9 O31 85.6(6) . . ?
O29 W9 O5 91.4(6) . . ?
O29 W9 O13 72.4(6) . . ?
O29 W9 O17 90.5(6) . . ?
O29 W9 O31 155.5(6) . . ?
O31 W9 O13 83.3(5) . . ?
O42 W9 O5 99.0(7) . . ?
O42 W9 O13 173.2(7) . . ?
O42 W9 O17 101.4(7) . . ?
O42 W9 O29 103.9(8) . . ?
O42 W9 O31 100.6(7) . . ?
O1 W10 O4 84.4(5) . . ?
O1 W10 O8 166.9(5) . . ?
O1 W10 O27 86.6(6) . . ?
O8 W10 O4 83.4(5) . . ?
O8 W10 O27 86.8(5) . . ?
O25 W10 O1 91.4(6) . . ?
O25 W10 O4 82.8(5) . . ?
O25 W10 O8 91.8(6) . . ?
O25 W10 O27 164.3(6) . . ?
O27 W10 O4 81.5(5) . . ?
O34 W10 O1 94.6(6) . . ?
O34 W10 O4 176.6(6) . . ?
O34 W10 O8 97.4(6) . . ?
O34 W10 O25 100.5(6) . . ?
O34 W10 O27 95.3(6) . . ?
O7 W11 O15 81.7(5) . . ?
O8 W11 O7 85.8(5) . . ?
O8 W11 O15 84.1(5) . . ?
O8 W11 O33 166.2(5) . . ?
O11 W11 O7 163.4(5) . . ?
O11 W11 O8 96.9(5) . . ?
O11 W11 O15 82.3(5) . . ?
O11 W11 O33 89.2(6) . . ?
O33 W11 O7 85.0(6) . . ?
O33 W11 O15 84.6(6) . . ?
O38 W11 O7 95.5(6) . . ?
O38 W11 O8 96.5(6) . . ?
O38 W11 O11 100.4(6) . . ?
O38 W11 O15 177.1(6) . . ?
O38 W11 O33 94.4(6) . . ?
O14 Ce1 O2W 71.0(5) . . ?
O14 Ce1 O3W 138.2(5) . . ?
O34 Ce1 O14 71.0(5) . . ?
O34 Ce1 O38 65.2(4) . 3_666 ?
O34 Ce1 O1W 126.7(5) . . ?
O34 Ce1 O2W 72.5(5) . . ?
O34 Ce1 O3W 70.6(6) . . ?
O34 Ce1 O4W 136.8(5) . . ?
O35 Ce1 O14 67.5(4) . . ?
O35 Ce1 O34 105.6(5) . . ?
O35 Ce1 O38 73.8(4) . 3_666 ?
O35 Ce1 O1W 127.6(5) . . ?
O35 Ce1 O2W 136.3(5) . . ?
O35 Ce1 O3W 139.9(6) . . ?
O35 Ce1 O4W 73.1(5) . . ?
O37 Ce1 O14 71.2(4) 3_766 . ?
O37 Ce1 O34 139.0(4) 3_766 . ?
O37 Ce1 O35 73.6(4) 3_766 . ?
O37 Ce1 O38 144.3(4) 3_766 3_666 ?
O37 Ce1 O1W 68.8(5) 3_766 . ?
O37 Ce1 O2W 80.6(5) 3_766 . ?
O37 Ce1 O3W 135.9(6) 3_766 . ?
O37 Ce1 O4W 83.2(5) 3_766 . ?
O38 Ce1 O14 108.9(4) 3_666 . ?
O38 Ce1 O2W 134.3(5) 3_666 . ?
O38 Ce1 O3W 68.5(5) 3_666 . ?
O1W Ce1 O14 127.9(5) . . ?
O1W Ce1 O38 123.1(5) . 3_666 ?
O1W Ce1 O2W 70.8(6) . . ?
O1W Ce1 O3W 67.2(6) . . ?
O2W Ce1 O3W 82.2(6) . . ?
O4W Ce1 O14 137.6(5) . . ?
O4W Ce1 O38 73.5(5) . 3_666 ?
O4W Ce1 O1W 67.5(6) . . ?
O4W Ce1 O2W 138.3(6) . . ?
O4W Ce1 O3W 83.3(6) . . ?
O32 Ce2 O5W 71.7(5) 2_655 . ?
O32 Ce2 O6W 106.1(6) 2_655 . ?
O32 Ce2 O7W 76.8(6) 2_655 . ?
O32 Ce2 O8W 143.9(6) 2_655 . ?
O32 Ce2 O9W 73.4(6) 2_655 . ?
O32 Ce2 O10W 121.3(8) 2_655 . ?
O32 Ce2 O11W 74.9(7) 2_655 . ?
O39 Ce2 O32 138.9(5) . 2_655 ?
O39 Ce2 O5W 71.0(5) . . ?
O39 Ce2 O6W 77.3(6) . . ?
O39 Ce2 O7W 129.3(6) . . ?
O39 Ce2 O8W 77.3(6) . . ?
O39 Ce2 O9W 140.5(7) . . ?
O39 Ce2 O10W 62.6(9) . . ?
O39 Ce2 O11W 78.1(7) . . ?
O5W Ce2 O6W 71.0(6) . . ?
O5W Ce2 O10W 115.2(9) . . ?
O5W Ce2 O11W 72.8(7) . . ?
O6W Ce2 O10W 132.0(9) . . ?
O7W Ce2 O5W 143.8(6) . . ?
O7W Ce2 O6W 136.4(7) . . ?
O7W Ce2 O8W 76.9(7) . . ?
O7W Ce2 O9W 69.3(7) . . ?
O7W Ce2 O10W 67.6(9) . . ?
O7W Ce2 O11W 82.2(8) . . ?
O8W Ce2 O5W 139.1(6) . . ?
O8W Ce2 O6W 77.5(7) . . ?
O8W Ce2 O10W 69.1(9) . . ?
O8W Ce2 O11W 124.9(8) . . ?
O9W Ce2 O5W 116.5(6) . . ?
O9W Ce2 O6W 70.1(7) . . ?
O9W Ce2 O8W 74.3(7) . . ?
O9W Ce2 O10W 128.2(9) . . ?
O9W Ce2 O11W 141.3(8) . . ?
O11W Ce2 O6W 141.2(8) . . ?
O13 As1 O3 100.0(6) . . ?
O23 As1 O3 95.3(6) . . ?
O23 As1 O13 94.9(6) . . ?
O15 P1 O27 111.1(7) . . ?
O15 P1 C1 103.6(9) . . ?
O27 P1 C1 107.3(9) . . ?
O39 P1 O15 114.8(9) . . ?
O39 P1 O27 109.8(8) . . ?
O39 P1 C1 109.9(9) . . ?
O4 P2 O7 111.2(7) . . ?
O4 P2 C1 105.7(9) . . ?
O7 P2 C1 105.1(9) . . ?
O32 P2 O4 113.8(8) . . ?
O32 P2 O7 111.3(8) . . ?
O32 P2 C1 109.2(9) . . ?
W10 O1 W2 147.7(8) . . ?
W7 O2 W6 119.7(7) . . ?
W4 O3 W2 92.2(4) . . ?
W4 O3 W5 95.0(5) . . ?
W5 O3 W2 88.5(4) . . ?
As1 O3 W2 123.1(6) . . ?
As1 O3 W4 113.9(6) . . ?
As1 O3 W5 134.0(7) . . ?
P2 O4 W10 131.1(8) . . ?
W5 O5 W9 155.4(9) . . ?
P2 O7 W11 133.8(8) . . ?
W11 O8 W10 151.7(7) . . ?
W3 O10 W8 119.5(7) . . ?
W11 O11 W3 144.7(7) . 3_666 ?
W2 O12 W4 123.1(7) . . ?
W6 O13 W7 92.1(4) . . ?
W6 O13 W9 94.7(5) . . ?
W9 O13 W7 88.8(4) . . ?
As1 O13 W6 113.7(6) . . ?
As1 O13 W7 123.9(6) . . ?
As1 O13 W9 133.6(6) . . ?
W4 O14 Ce1 158.7(7) . . ?
P1 O15 W11 130.3(8) . . ?
W7 O17 W9 124.2(8) . . ?
W5 O18 W4 119.9(7) . . ?
W8 O19 W5 148.4(9) . . ?
W1 O22 W3 121.1(7) . . ?
W3 O23 W1 91.6(5) . . ?
W8 O23 W1 93.1(5) . . ?
W8 O23 W3 93.5(5) . . ?
As1 O23 W1 116.0(6) . . ?
As1 O23 W3 116.0(6) . . ?
As1 O23 W8 136.3(7) . . ?
W4 O24 W6 141.9(8) . . ?
W10 O25 W1 144.6(8) . . ?
W2 O26 W1 156.5(8) . . ?
P1 O27 W10 132.5(8) . . ?
W2 O28 W5 123.6(7) . . ?
W9 O29 W6 121.5(8) . . ?
W8 O31 W9 148.1(8) . . ?
P2 O32 Ce2 152.7(9) . 2_645 ?
W7 O33 W11 148.5(8) 3_666 . ?
W10 O34 Ce1 172.4(8) . . ?
W6 O35 Ce1 160.5(7) . . ?
W3 O36 W7 154.2(9) . . ?
W4 O37 Ce1 157.0(7) . 3_766 ?
W11 O38 Ce1 166.3(7) . 3_666 ?
P1 O39 Ce2 164.7(10) . . ?
W1 O40 W8 120.8(8) . . ?
C1 O43 H43 109.5 . . ?
P2 C1 P1 108.0(11) . . ?
O43 C1 P1 104.6(15) . . ?
O43 C1 P2 109.3(15) . . ?
C2 C1 P1 110.7(16) . . ?
C2 C1 P2 110.9(16) . . ?
C2 C1 O43 113.0(18) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4Eu
_database_code_depnum_ccdc_archive 'CCDC 1527785'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-03-27 downloaded from the CCDC.
;

_audit_creation_date             2016-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C8 H16 As4 Eu8 O212 P8 W44), 17(O)'
_chemical_formula_sum            'C4 H82 As2 Eu4 O123 P4 W22'
_chemical_formula_weight         7024.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.9347(13)
_cell_length_b                   16.0248(14)
_cell_length_c                   27.300(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.065(2)
_cell_angle_gamma                90
_cell_volume                     6309.0(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7084
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.099
_shelx_estimated_absorpt_T_min   0.083
_exptl_absorpt_coefficient_mu    22.602
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1212 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.4180.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.698
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6192
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            31786
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         1.900
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8215
_reflns_number_total             11167
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         4.294
_refine_diff_density_min         -3.323
_refine_diff_density_rms         0.358
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         11167
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+143.8538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1186
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: O10W(0.5) O11W(0.5) O18W(0.5) O19W(0.5) O20W(0.5) O21W(0.5)
 O22W(0.5)
 Fixed Uiso: O7W(0.09401) O9W(0.09385)
3.a Me refined with riding coordinates:
 C2(H2A,H2B,H2C)
3.b Tetrahedral OH refined with riding coordinates:
 O43(H43)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.56363(5) 0.22044(4) 0.45270(3) 0.02347(17) Uani 1 1 d . . . . .
W2 W 0.75348(5) 0.27917(4) 0.39377(3) 0.02287(17) Uani 1 1 d . . . . .
W3 W 0.58700(5) 0.23003(5) 0.57755(3) 0.02606(17) Uani 1 1 d . . . . .
W4 W 0.93533(5) 0.36768(4) 0.47687(3) 0.02228(17) Uani 1 1 d . . . . .
W5 W 0.90141(5) 0.15772(5) 0.47773(3) 0.02778(18) Uani 1 1 d . . . . .
W6 W 0.95940(5) 0.37825(5) 0.61179(3) 0.03053(19) Uani 1 1 d . . . . .
W7 W 0.80369(5) 0.30095(5) 0.66957(3) 0.0338(2) Uani 1 1 d . . . . .
W8 W 0.70958(6) 0.08987(5) 0.53031(3) 0.0325(2) Uani 1 1 d . . . . .
W9 W 0.92488(6) 0.16768(5) 0.61635(3) 0.0376(2) Uani 1 1 d . . . . .
W10 W 0.59490(4) 0.43735(4) 0.42010(2) 0.01862(16) Uani 1 1 d . . . . .
W11 W 0.37131(5) 0.54845(4) 0.39537(2) 0.02063(16) Uani 1 1 d . . . . .
Eu1 Eu 0.80183(6) 0.56471(5) 0.52599(3) 0.0222(2) Uani 1 1 d . . . . .
Eu2 Eu 0.65031(7) 0.71390(7) 0.25827(4) 0.0429(3) Uani 1 1 d . . . . .
As1 As 0.75867(11) 0.32037(10) 0.52897(6) 0.0179(4) Uani 1 1 d . . . . .
P1 P 0.5222(3) 0.5648(3) 0.32354(16) 0.0232(10) Uani 1 1 d . . . . .
P2 P 0.4158(3) 0.4079(3) 0.31754(16) 0.0253(10) Uani 1 1 d . . . . .
O1 O 0.6885(8) 0.3809(7) 0.3975(4) 0.025(3) Uiso 1 1 d . . . . .
O2 O 0.9104(8) 0.3631(8) 0.6725(5) 0.035(3) Uiso 1 1 d . . . . .
O3 O 0.8213(7) 0.2834(7) 0.4851(4) 0.019(2) Uiso 1 1 d . . . . .
O4 O 0.5009(8) 0.3744(7) 0.3578(4) 0.027(3) Uiso 1 1 d . . . . .
O5 O 0.9392(8) 0.1579(8) 0.5495(5) 0.033(3) Uiso 1 1 d . . . . .
O6 O 0.9596(9) 0.0722(8) 0.4648(5) 0.043(3) Uiso 1 1 d . . . . .
O7 O 0.3513(7) 0.4569(7) 0.3427(4) 0.023(3) Uiso 1 1 d . . . . .
O8 O 0.4852(7) 0.4941(7) 0.4251(4) 0.023(3) Uiso 1 1 d . . . . .
O9 O 0.4645(9) 0.2045(8) 0.4062(5) 0.036(3) Uiso 1 1 d . . . . .
O10 O 0.6171(8) 0.1187(7) 0.5702(4) 0.030(3) Uiso 1 1 d . . . . .
O11 O 0.4017(7) 0.6491(7) 0.4288(4) 0.021(2) Uiso 1 1 d . . . . .
O12 O 0.8644(7) 0.3418(7) 0.4066(4) 0.024(3) Uiso 1 1 d . . . . .
O13 O 0.8382(8) 0.2923(7) 0.5875(4) 0.026(3) Uiso 1 1 d . . . . .
O14 O 0.8689(7) 0.4538(7) 0.4840(4) 0.024(3) Uiso 1 1 d . . . . .
O15 O 0.4487(8) 0.6040(7) 0.3460(4) 0.025(3) Uiso 1 1 d . . . . .
O16 O 0.7992(9) 0.2977(9) 0.7315(5) 0.044(3) Uiso 1 1 d . . . . .
O17 O 0.8697(9) 0.2000(8) 0.6696(5) 0.042(3) Uiso 1 1 d . . . . .
O18 O 0.9789(8) 0.2427(7) 0.4726(4) 0.028(3) Uiso 1 1 d . . . . .
O19 O 0.7886(8) 0.1046(7) 0.4890(4) 0.030(3) Uiso 1 1 d . . . . .
O20 O 0.5018(8) 0.2215(8) 0.6078(5) 0.035(3) Uiso 1 1 d . . . . .
O21 O 0.7246(8) 0.2671(8) 0.3296(5) 0.034(3) Uiso 1 1 d . . . . .
O22 O 0.5110(8) 0.2333(7) 0.5104(4) 0.026(3) Uiso 1 1 d . . . . .
O23 O 0.6865(7) 0.2305(7) 0.5257(4) 0.023(3) Uiso 1 1 d . . . . .
O24 O 0.9820(8) 0.3512(7) 0.5476(4) 0.031(3) Uiso 1 1 d . . . . .
O25 O 0.5756(7) 0.3429(7) 0.4549(4) 0.022(3) Uiso 1 1 d . . . . .
O26 O 0.6541(8) 0.2277(7) 0.4153(4) 0.029(3) Uiso 1 1 d . . . . .
O27 O 0.5983(8) 0.5200(7) 0.3646(4) 0.025(3) Uiso 1 1 d . . . . .
O28 O 0.8224(8) 0.1788(7) 0.4116(4) 0.028(3) Uiso 1 1 d . . . . .
O29 O 1.0053(9) 0.2541(8) 0.6304(5) 0.039(3) Uiso 1 1 d . . . . .
O30 O 1.0626(10) 0.4257(10) 0.6423(6) 0.056(4) Uiso 1 1 d . . . . .
O31 O 0.8052(9) 0.1122(8) 0.5874(5) 0.037(3) Uiso 1 1 d . . . . .
O32 O 0.3628(9) 0.3414(8) 0.2837(5) 0.036(3) Uiso 1 1 d . . . . .
O33 O 0.2668(8) 0.5996(8) 0.3517(5) 0.032(3) Uiso 1 1 d . . . . .
O34 O 0.6721(7) 0.4920(7) 0.4668(4) 0.022(3) Uiso 1 1 d . . . . .
O35 O 0.8858(8) 0.4595(7) 0.5874(4) 0.031(3) Uiso 1 1 d . . . . .
O36 O 0.6950(8) 0.2460(8) 0.6321(5) 0.034(3) Uiso 1 1 d . . . . .
O37 O 1.0342(8) 0.4080(7) 0.4623(4) 0.029(3) Uiso 1 1 d . . . . .
O38 O 0.3087(8) 0.5012(7) 0.4323(4) 0.026(3) Uiso 1 1 d . . . . .
O39 O 0.5646(8) 0.6255(8) 0.2950(5) 0.034(3) Uiso 1 1 d . . . . .
O40 O 0.5983(8) 0.1115(8) 0.4718(5) 0.034(3) Uiso 1 1 d . . . . .
O41 O 0.6965(10) -0.0154(9) 0.5320(6) 0.052(4) Uiso 1 1 d . . . . .
O42 O 0.9901(10) 0.0869(9) 0.6458(6) 0.053(4) Uiso 1 1 d . . . . .
O43 O 0.5257(11) 0.4423(11) 0.2576(6) 0.069(5) Uiso 1 1 d . . . . .
H43 H 0.5005 0.4040 0.2391 0.104 Uiso 1 1 calc R . . . .
C1 C 0.4594(12) 0.4819(11) 0.2797(7) 0.027(4) Uiso 1 1 d . . . . .
C2 C 0.3840(14) 0.5210(13) 0.2428(8) 0.042(5) Uiso 1 1 d . . . . .
H2A H 0.3422 0.5463 0.2599 0.062 Uiso 1 1 calc R . . . .
H2B H 0.4082 0.5630 0.2247 0.062 Uiso 1 1 calc R . . . .
H2C H 0.3514 0.4797 0.2194 0.062 Uiso 1 1 calc R . . . .
O1W O 0.8325(9) 0.7173(8) 0.5254(5) 0.043(3) Uiso 1 1 d . . . . .
O2W O 0.7888(11) 0.6127(10) 0.4394(6) 0.060(4) Uiso 1 1 d . . . . .
O3W O 0.6581(10) 0.6492(9) 0.5144(6) 0.054(4) Uiso 1 1 d . . . . .
O4W O 0.8300(10) 0.6257(9) 0.6108(5) 0.048(4) Uiso 1 1 d . . . . .
O5W O 0.4909(10) 0.7223(9) 0.2026(5) 0.047(4) Uiso 1 1 d . . . . .
O6W O 0.6298(14) 0.5981(13) 0.1951(8) 0.097(6) Uiso 1 1 d . . . . .
O7W O 0.7831(14) 0.7903(13) 0.3098(8) 0.094 Uiso 1 1 d . . . . .
O8W O 0.7599(15) 0.6155(13) 0.3075(8) 0.099(7) Uiso 1 1 d . . . . .
O9W O 0.7758(14) 0.7055(13) 0.2159(8) 0.094 Uiso 1 1 d . . . . .
O10W O 0.617(2) 0.788(2) 0.3230(12) 0.056(8) Uiso 0.5 1 d . . P A 1
O11W O 0.560(3) 0.812(2) 0.3050(15) 0.079(11) Uiso 0.5 1 d . . P A 2
O12W O 0.3887(12) 0.7431(11) 0.2730(7) 0.074(5) Uiso 1 1 d . . . . .
O13W O 0.1547(11) 0.2675(10) 0.0851(6) 0.061(4) Uiso 1 1 d . . . . .
O14W O 0.3187(12) 0.3211(12) 0.0147(7) 0.077(5) Uiso 1 1 d . . . . .
O15W O 0.8512(15) 0.5865(14) 0.9737(8) 0.104(7) Uiso 1 1 d . . . . .
O16W O 0.9649(16) 0.0960(15) 0.8410(9) 0.116(8) Uiso 1 1 d . . . . .
O17W O 0.4995(17) 0.4996(15) 0.8930(9) 0.119(8) Uiso 1 1 d . . . . .
O18W O 0.659(3) 0.912(2) 0.3876(14) 0.083(11) Uiso 0.5 1 d . . P . .
O19W O 0.121(3) 0.041(2) 0.7993(14) 0.078(11) Uiso 0.5 1 d . . P . .
O20W O 0.2631(19) 0.2217(18) 0.3864(11) 0.049(7) Uiso 0.5 1 d . . P . .
O21W O 0.727(3) 0.450(3) 0.2992(16) 0.099(13) Uiso 0.5 1 d . . P . .
O22W O 0.190(3) 0.058(3) 0.7200(15) 0.092(12) Uiso 0.5 1 d . . 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
W1 O9 1.701(12) . ?
W1 O22 1.946(11) . ?
W1 O23 2.338(11) . ?
W1 O25 1.970(11) . ?
W1 O26 1.898(11) . ?
W1 O40 1.857(12) . ?
W2 O1 1.914(11) . ?
W2 O3 2.437(10) . ?
W2 O12 1.890(11) . ?
W2 O21 1.704(12) . ?
W2 O26 1.918(11) . ?
W2 O28 1.903(12) . ?
W3 O10 1.864(12) . ?
W3 O11 1.956(11) 3_666 ?
W3 O20 1.694(12) . ?
W3 O22 1.889(11) . ?
W3 O23 2.303(11) . ?
W3 O36 1.907(12) . ?
W4 O3 2.230(10) . ?
W4 O12 1.978(11) . ?
W4 O14 1.739(11) . ?
W4 O18 2.119(12) . ?
W4 O24 1.894(12) . ?
W4 O37 1.749(12) . ?
W5 O3 2.378(10) . ?
W5 O5 1.893(12) . ?
W5 O6 1.709(13) . ?
W5 O18 1.816(12) . ?
W5 O19 1.982(12) . ?
W5 O28 1.913(11) . ?
W6 O2 1.993(12) . ?
W6 O13 2.234(11) . ?
W6 O24 1.918(12) . ?
W6 O29 2.123(13) . ?
W6 O30 1.725(15) . ?
W6 O35 1.723(12) . ?
W7 O2 1.863(12) . ?
W7 O13 2.431(11) . ?
W7 O16 1.710(13) . ?
W7 O17 1.894(13) . ?
W7 O33 1.915(12) 3_666 ?
W7 O36 1.895(12) . ?
W8 O10 2.023(11) . ?
W8 O19 1.847(12) . ?
W8 O23 2.279(11) . ?
W8 O31 1.855(13) . ?
W8 O40 2.014(12) . ?
W8 O41 1.701(15) . ?
W9 O5 1.898(12) . ?
W9 O13 2.398(11) . ?
W9 O17 1.919(13) . ?
W9 O29 1.807(13) . ?
W9 O31 1.969(13) . ?
W9 O42 1.693(15) . ?
W10 O1 1.897(11) . ?
W10 O4 2.153(11) . ?
W10 O8 1.909(11) . ?
W10 O25 1.848(11) . ?
W10 O27 2.022(11) . ?
W10 O34 1.721(11) . ?
W11 O7 2.022(11) . ?
W11 O8 1.896(11) . ?
W11 O11 1.850(11) . ?
W11 O15 2.180(11) . ?
W11 O33 1.887(12) . ?
W11 O38 1.718(11) . ?
Eu1 O14 2.465(11) . ?
Eu1 O34 2.468(11) . ?
Eu1 O35 2.476(12) . ?
Eu1 O37 2.426(12) 3_766 ?
Eu1 O38 2.473(11) 3_666 ?
Eu1 O1W 2.489(14) . ?
Eu1 O2W 2.446(16) . ?
Eu1 O3W 2.488(15) . ?
Eu1 O4W 2.448(14) . ?
Eu2 O32 2.326(13) 2_655 ?
Eu2 O39 2.308(12) . ?
Eu2 O5W 2.473(14) . ?
Eu2 O6W 2.50(2) . ?
Eu2 O7W 2.44(2) . ?
Eu2 O8W 2.41(2) . ?
Eu2 O9W 2.45(2) . ?
Eu2 O10W 2.29(3) . ?
Eu2 O11W 2.61(4) . ?
As1 O3 1.800(10) . ?
As1 O13 1.782(11) . ?
As1 O23 1.787(11) . ?
P1 O15 1.526(12) . ?
P1 O27 1.550(12) . ?
P1 O39 1.485(13) . ?
P1 C1 1.870(18) . ?
P2 O4 1.545(12) . ?
P2 O7 1.536(11) . ?
P2 O32 1.496(13) . ?
P2 C1 1.803(18) . ?
O11 W3 1.957(11) 3_666 ?
O32 Eu2 2.326(13) 2_645 ?
O33 W7 1.915(12) 3_666 ?
O37 Eu1 2.426(11) 3_766 ?
O38 Eu1 2.473(11) 3_666 ?
O43 H43 0.8200 . ?
O43 C1 1.43(2) . ?
C1 C2 1.44(2) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

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
O9 W1 O22 99.5(5) . . ?
O9 W1 O23 170.1(5) . . ?
O9 W1 O25 103.1(5) . . ?
O9 W1 O26 102.1(5) . . ?
O9 W1 O40 101.1(6) . . ?
O22 W1 O23 72.2(4) . . ?
O22 W1 O25 85.6(5) . . ?
O25 W1 O23 82.0(4) . . ?
O26 W1 O22 157.4(5) . . ?
O26 W1 O23 86.8(4) . . ?
O26 W1 O25 83.3(5) . . ?
O40 W1 O22 90.8(5) . . ?
O40 W1 O23 74.1(5) . . ?
O40 W1 O25 155.7(5) . . ?
O40 W1 O26 91.3(5) . . ?
O1 W2 O3 90.2(4) . . ?
O1 W2 O26 84.6(5) . . ?
O12 W2 O1 88.3(5) . . ?
O12 W2 O3 71.6(4) . . ?
O12 W2 O26 151.9(5) . . ?
O12 W2 O28 90.6(5) . . ?
O21 W2 O1 98.9(5) . . ?
O21 W2 O3 169.4(5) . . ?
O21 W2 O12 103.1(5) . . ?
O21 W2 O26 104.9(5) . . ?
O21 W2 O28 98.2(5) . . ?
O26 W2 O3 81.2(4) . . ?
O28 W2 O1 162.7(5) . . ?
O28 W2 O3 73.1(4) . . ?
O28 W2 O26 88.2(5) . . ?
O10 W3 O11 155.5(5) . 3_666 ?
O10 W3 O22 91.3(5) . . ?
O10 W3 O23 74.1(4) . . ?
O10 W3 O36 91.9(5) . . ?
O11 W3 O23 81.8(4) 3_666 . ?
O20 W3 O10 102.0(6) . . ?
O20 W3 O11 102.5(5) . 3_666 ?
O20 W3 O22 97.9(5) . . ?
O20 W3 O23 170.7(5) . . ?
O20 W3 O36 102.7(6) . . ?
O22 W3 O11 86.0(5) . 3_666 ?
O22 W3 O23 74.0(4) . . ?
O22 W3 O36 158.0(5) . . ?
O36 W3 O11 82.0(5) . 3_666 ?
O36 W3 O23 86.0(5) . . ?
O12 W4 O3 75.0(4) . . ?
O12 W4 O18 80.9(4) . . ?
O14 W4 O3 89.8(4) . . ?
O14 W4 O12 95.6(5) . . ?
O14 W4 O18 161.5(5) . . ?
O14 W4 O24 93.8(5) . . ?
O14 W4 O37 105.8(5) . . ?
O18 W4 O3 71.7(4) . . ?
O24 W4 O3 84.3(4) . . ?
O24 W4 O12 157.1(5) . . ?
O24 W4 O18 83.5(5) . . ?
O37 W4 O3 163.4(5) . . ?
O37 W4 O12 97.3(5) . . ?
O37 W4 O18 92.7(5) . . ?
O37 W4 O24 100.1(5) . . ?
O5 W5 O3 86.1(4) . . ?
O5 W5 O19 82.9(5) . . ?
O5 W5 O28 157.2(5) . . ?
O6 W5 O3 172.5(5) . . ?
O6 W5 O5 100.7(6) . . ?
O6 W5 O18 102.5(6) . . ?
O6 W5 O19 100.8(6) . . ?
O6 W5 O28 99.7(6) . . ?
O18 W5 O3 73.5(4) . . ?
O18 W5 O5 93.1(5) . . ?
O18 W5 O19 156.7(5) . . ?
O18 W5 O28 92.5(5) . . ?
O19 W5 O3 83.3(4) . . ?
O28 W5 O3 74.3(4) . . ?
O28 W5 O19 83.2(5) . . ?
O2 W6 O13 74.2(5) . . ?
O2 W6 O29 81.5(5) . . ?
O24 W6 O2 157.2(5) . . ?
O24 W6 O13 84.9(5) . . ?
O24 W6 O29 83.3(5) . . ?
O29 W6 O13 71.3(5) . . ?
O30 W6 O2 97.3(6) . . ?
O30 W6 O13 165.4(6) . . ?
O30 W6 O24 101.1(6) . . ?
O30 W6 O29 96.0(6) . . ?
O35 W6 O2 94.4(5) . . ?
O35 W6 O13 88.0(5) . . ?
O35 W6 O24 93.7(5) . . ?
O35 W6 O29 159.2(5) . . ?
O35 W6 O30 104.7(7) . . ?
O2 W7 O13 71.7(5) . . ?
O2 W7 O17 91.0(6) . . ?
O2 W7 O33 88.0(5) . 3_666 ?
O2 W7 O36 151.0(5) . . ?
O16 W7 O2 103.1(6) . . ?
O16 W7 O13 169.1(5) . . ?
O16 W7 O17 97.4(6) . . ?
O16 W7 O33 99.5(6) . 3_666 ?
O16 W7 O36 105.7(6) . . ?
O17 W7 O13 73.5(5) . . ?
O17 W7 O33 162.9(5) . 3_666 ?
O17 W7 O36 88.6(6) . . ?
O33 W7 O13 90.0(4) 3_666 . ?
O36 W7 O13 80.4(5) . . ?
O36 W7 O33 84.1(5) . 3_666 ?
O10 W8 O23 71.9(4) . . ?
O19 W8 O10 159.0(5) . . ?
O19 W8 O23 87.2(5) . . ?
O19 W8 O31 90.8(5) . . ?
O19 W8 O40 91.1(5) . . ?
O31 W8 O10 89.3(5) . . ?
O31 W8 O23 85.9(5) . . ?
O31 W8 O40 158.5(5) . . ?
O40 W8 O10 81.4(5) . . ?
O40 W8 O23 72.8(4) . . ?
O41 W8 O10 96.4(6) . . ?
O41 W8 O19 103.9(6) . . ?
O41 W8 O23 165.0(6) . . ?
O41 W8 O31 103.7(6) . . ?
O41 W8 O40 96.6(6) . . ?
O5 W9 O13 86.5(5) . . ?
O5 W9 O17 158.1(5) . . ?
O5 W9 O31 84.0(5) . . ?
O17 W9 O13 73.9(5) . . ?
O17 W9 O31 84.3(5) . . ?
O29 W9 O5 91.9(6) . . ?
O29 W9 O13 72.8(5) . . ?
O29 W9 O17 91.5(6) . . ?
O29 W9 O31 156.2(6) . . ?
O31 W9 O13 83.6(5) . . ?
O42 W9 O5 101.4(6) . . ?
O42 W9 O13 171.0(6) . . ?
O42 W9 O17 98.9(6) . . ?
O42 W9 O29 102.5(6) . . ?
O42 W9 O31 101.3(6) . . ?
O1 W10 O4 84.5(4) . . ?
O1 W10 O8 165.6(5) . . ?
O1 W10 O27 84.5(5) . . ?
O8 W10 O4 83.4(4) . . ?
O8 W10 O27 86.0(5) . . ?
O25 W10 O1 90.2(5) . . ?
O25 W10 O4 82.2(5) . . ?
O25 W10 O8 95.9(5) . . ?
O25 W10 O27 163.4(5) . . ?
O27 W10 O4 81.6(4) . . ?
O34 W10 O1 94.4(5) . . ?
O34 W10 O4 176.1(5) . . ?
O34 W10 O8 97.2(5) . . ?
O34 W10 O25 101.5(5) . . ?
O34 W10 O27 94.6(5) . . ?
O7 W11 O15 82.0(4) . . ?
O8 W11 O7 85.5(4) . . ?
O8 W11 O15 83.8(4) . . ?
O11 W11 O7 162.9(4) . . ?
O11 W11 O8 96.4(5) . . ?
O11 W11 O15 81.2(4) . . ?
O11 W11 O33 89.4(5) . . ?
O33 W11 O7 85.5(5) . . ?
O33 W11 O8 166.6(5) . . ?
O33 W11 O15 85.2(5) . . ?
O38 W11 O7 95.4(5) . . ?
O38 W11 O8 96.4(5) . . ?
O38 W11 O11 101.3(5) . . ?
O38 W11 O15 177.4(5) . . ?
O38 W11 O33 94.3(5) . . ?
O14 Eu1 O34 72.6(4) . . ?
O14 Eu1 O35 68.2(4) . . ?
O14 Eu1 O38 107.9(4) . 3_666 ?
O14 Eu1 O1W 127.4(4) . . ?
O14 Eu1 O3W 140.8(4) . . ?
O34 Eu1 O35 107.2(4) . . ?
O34 Eu1 O38 66.1(4) . 3_666 ?
O34 Eu1 O1W 125.0(4) . . ?
O34 Eu1 O3W 70.7(4) . . ?
O35 Eu1 O1W 127.7(4) . . ?
O35 Eu1 O3W 136.4(4) . . ?
O37 Eu1 O14 70.9(4) 3_766 . ?
O37 Eu1 O34 140.0(4) 3_766 . ?
O37 Eu1 O35 73.6(4) 3_766 . ?
O37 Eu1 O38 142.0(4) 3_766 3_666 ?
O37 Eu1 O1W 69.1(4) 3_766 . ?
O37 Eu1 O2W 84.0(5) 3_766 . ?
O37 Eu1 O3W 136.6(4) 3_766 . ?
O37 Eu1 O4W 83.3(4) 3_766 . ?
O38 Eu1 O35 71.2(4) 3_666 . ?
O38 Eu1 O1W 124.6(4) 3_666 . ?
O38 Eu1 O3W 68.5(4) 3_666 . ?
O2W Eu1 O14 73.5(5) . . ?
O2W Eu1 O34 70.4(5) . . ?
O2W Eu1 O35 140.1(5) . . ?
O2W Eu1 O38 133.2(5) . 3_666 ?
O2W Eu1 O1W 69.7(5) . . ?
O2W Eu1 O3W 81.8(5) . . ?
O2W Eu1 O4W 137.8(5) . . ?
O3W Eu1 O1W 67.6(5) . . ?
O4W Eu1 O14 137.5(4) . . ?
O4W Eu1 O34 136.1(4) . . ?
O4W Eu1 O35 72.5(4) . . ?
O4W Eu1 O38 72.9(4) . 3_666 ?
O4W Eu1 O1W 68.1(5) . . ?
O4W Eu1 O3W 80.4(5) . . ?
O32 Eu2 O5W 72.8(5) 2_655 . ?
O32 Eu2 O6W 109.4(6) 2_655 . ?
O32 Eu2 O7W 78.2(6) 2_655 . ?
O32 Eu2 O8W 143.7(6) 2_655 . ?
O32 Eu2 O9W 78.0(6) 2_655 . ?
O32 Eu2 O11W 74.0(9) 2_655 . ?
O39 Eu2 O32 140.2(4) . 2_655 ?
O39 Eu2 O5W 75.3(4) . . ?
O39 Eu2 O6W 82.1(6) . . ?
O39 Eu2 O7W 121.1(6) . . ?
O39 Eu2 O8W 74.3(6) . . ?
O39 Eu2 O9W 138.7(6) . . ?
O39 Eu2 O11W 75.0(9) . . ?
O5W Eu2 O6W 72.0(6) . . ?
O5W Eu2 O11W 74.3(9) . . ?
O6W Eu2 O11W 143.0(10) . . ?
O7W Eu2 O5W 146.6(6) . . ?
O7W Eu2 O6W 134.9(7) . . ?
O7W Eu2 O9W 72.1(7) . . ?
O7W Eu2 O11W 82.1(10) . . ?
O8W Eu2 O5W 141.5(6) . . ?
O8W Eu2 O6W 80.9(7) . . ?
O8W Eu2 O7W 71.1(7) . . ?
O8W Eu2 O9W 74.7(7) . . ?
O8W Eu2 O11W 118.9(10) . . ?
O9W Eu2 O5W 116.5(6) . . ?
O9W Eu2 O6W 66.7(7) . . ?
O9W Eu2 O11W 145.1(10) . . ?
O10W Eu2 O32 85.4(9) . 2_655 ?
O10W Eu2 O39 74.0(8) . . ?
O10W Eu2 O5W 94.5(9) . . ?
O10W Eu2 O6W 154.9(9) . . ?
O10W Eu2 O7W 66.6(10) . . ?
O10W Eu2 O8W 99.2(10) . . ?
O10W Eu2 O9W 137.8(9) . . ?
O13 As1 O3 99.9(5) . . ?
O13 As1 O23 95.4(5) . . ?
O23 As1 O3 96.5(5) . . ?
O15 P1 O27 111.7(6) . . ?
O15 P1 C1 104.8(7) . . ?
O27 P1 C1 106.6(7) . . ?
O39 P1 O15 113.0(7) . . ?
O39 P1 O27 110.5(7) . . ?
O39 P1 C1 109.9(7) . . ?
O4 P2 C1 106.5(7) . . ?
O7 P2 O4 110.8(6) . . ?
O7 P2 C1 106.5(7) . . ?
O32 P2 O4 113.4(7) . . ?
O32 P2 O7 110.3(7) . . ?
O32 P2 C1 109.1(8) . . ?
W10 O1 W2 148.2(6) . . ?
W7 O2 W6 121.6(6) . . ?
W4 O3 W2 92.2(4) . . ?
W4 O3 W5 95.2(4) . . ?
W5 O3 W2 88.5(3) . . ?
As1 O3 W2 122.7(5) . . ?
As1 O3 W4 114.3(5) . . ?
As1 O3 W5 134.0(5) . . ?
P2 O4 W10 130.2(7) . . ?
W5 O5 W9 156.6(7) . . ?
P2 O7 W11 134.0(7) . . ?
W11 O8 W10 151.6(6) . . ?
W3 O10 W8 119.6(6) . . ?
W11 O11 W3 146.6(6) . 3_666 ?
W2 O12 W4 120.9(6) . . ?
W6 O13 W7 92.3(4) . . ?
W6 O13 W9 95.1(4) . . ?
W9 O13 W7 88.3(4) . . ?
As1 O13 W6 114.2(5) . . ?
As1 O13 W7 124.0(5) . . ?
As1 O13 W9 133.0(6) . . ?
W4 O14 Eu1 159.4(6) . . ?
P1 O15 W11 129.3(7) . . ?
W7 O17 W9 123.8(7) . . ?
W5 O18 W4 119.6(6) . . ?
W8 O19 W5 148.7(7) . . ?
W3 O22 W1 121.0(6) . . ?
W3 O23 W1 92.0(4) . . ?
W8 O23 W1 93.0(4) . . ?
W8 O23 W3 94.3(4) . . ?
As1 O23 W1 115.3(5) . . ?
As1 O23 W3 116.7(5) . . ?
As1 O23 W8 135.5(6) . . ?
W4 O24 W6 142.6(7) . . ?
W10 O25 W1 145.6(6) . . ?
W1 O26 W2 155.1(7) . . ?
P1 O27 W10 133.6(7) . . ?
W2 O28 W5 123.4(6) . . ?
W9 O29 W6 120.8(7) . . ?
W8 O31 W9 147.6(7) . . ?
P2 O32 Eu2 153.4(8) . 2_645 ?
W11 O33 W7 148.4(7) . 3_666 ?
W10 O34 Eu1 170.5(6) . . ?
W6 O35 Eu1 159.4(6) . . ?
W7 O36 W3 156.3(7) . . ?
W4 O37 Eu1 156.8(6) . 3_766 ?
W11 O38 Eu1 171.3(6) . 3_666 ?
P1 O39 Eu2 171.8(8) . . ?
W1 O40 W8 119.8(6) . . ?
C1 O43 H43 109.5 . . ?
P2 C1 P1 107.2(9) . . ?
O43 C1 P1 107.4(12) . . ?
O43 C1 P2 110.0(12) . . ?
O43 C1 C2 113.4(16) . . ?
C2 C1 P1 108.0(13) . . ?
C2 C1 P2 110.6(13) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'


#=================END
####################################################################### 
# 
# 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_3Sm
_database_code_depnum_ccdc_archive 'CCDC 1527784'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-03-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_3Sm                 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 54 Report
RESPONSE: Due to the existence of a large amount of heavy atoms
 in this large structure, the intensity data are not very good, 
 leading to the ADP max/min ratio of many C and O atoms, 
 and it is very difficult to refine this large structure, therefore,
 in the final refinement, the W, As, lanthanoid, 
 and P heavy atoms were refined anisotropically;
 the O and C atoms were refined isotropically.
;
_vrf_PLAT601_3Sm                 
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure 
RESPONSE: For solvent accessible voids in the structure, it is well known
 that the packing of the large molecules often result in the occurrence of
 a large number of pores or channels in the solid-state structures,
 which is related to the fact that it is rather difficult for large molecules
 to adopt the most close arrangement when they form the crystals. Therefore,
 the large solvent accessible voids in the structure of the title compound
 can be expected. This phenomenon has been also observed in ployoxometalate
 derivatives (such as: B. S. Bassil, M. Ibrahim, S. S. Mal, A. Suchopar,
 R. N. Biboum, B. Keita, L. Nadjo, S. Nellutla, J. van Tol, N. S. Dalal and
 U. Kortz, Inorg. Chem., 2010, 49, 4949; Y. Lu, Y. Xu, E. B. Wang, J. L?^1^,
 C. W. Hu and L. Xu, Cryst. Growth Des., 2005, 5, 257; Nsouli, N. H.;
 Ismail, A. H.; Helgadottir, I. S.; Dickman, M. H.; Clemente-Juan and
 J. M. Kortz, U. Inorg. Chem., 2009, 48, 5884). 
;
# end Validation Reply Form
_audit_creation_date             2016-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C8 H16 As4 O212 P8 Sm8 W44), 17(O)'
_chemical_formula_sum            'C4 H82 As2 O123 P4 Sm4 W22'
_chemical_formula_weight         7018.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.988(4)
_cell_length_b                   16.101(4)
_cell_length_c                   27.404(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.198(5)
_cell_angle_gamma                90
_cell_volume                     6382(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2874
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.15
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.160
_shelx_estimated_absorpt_T_min   0.116
_exptl_absorpt_coefficient_mu    22.219
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1447 before and 0.0734 after correction.
The Ratio of minimum to maximum transmission is 0.5148.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.652
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6184
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1270
_diffrn_reflns_av_unetI/netI     0.1528
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32236
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.097
_diffrn_reflns_theta_max         25.097
_diffrn_reflns_theta_min         1.893
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6467
_reflns_number_total             11314
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         2.686
_refine_diff_density_min         -2.755
_refine_diff_density_rms         0.494
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         11314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1458
_refine_ls_R_factor_gt           0.0751
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0690P)²+193.5731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1950
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: O10W(0.5) O11W(0.5) O18W(0.5) O19W(0.5) O20W(0.5) O21W(0.5)
 O22W(0.5)
 Fixed Uiso: O6W(0.09301) O7W(0.09895) O8W(0.08984) O9W(0.09531)
3.a Me refined with riding coordinates:
 C2(H2A,H2B,H2C)
3.b Tetrahedral OH refined with riding coordinates:
 O43(H43)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.56315(9) 0.22137(8) 0.45213(5) 0.0295(3) Uani 1 1 d . . . . .
W2 W 0.75301(9) 0.27959(8) 0.39359(5) 0.0288(3) Uani 1 1 d . . . . .
W3 W 0.58685(10) 0.23087(9) 0.57694(5) 0.0314(3) Uani 1 1 d . . . . .
W4 W 0.93512(9) 0.36743(8) 0.47682(5) 0.0275(3) Uani 1 1 d . . . . .
W5 W 0.90050(10) 0.15810(9) 0.47760(5) 0.0334(4) Uani 1 1 d . . . . .
W6 W 0.95927(9) 0.37788(10) 0.61186(5) 0.0361(4) Uani 1 1 d . . . . .
W7 W 0.80341(10) 0.30110(10) 0.66931(5) 0.0382(4) Uani 1 1 d . . . . .
W8 W 0.70890(11) 0.09085(9) 0.52983(6) 0.0380(4) Uani 1 1 d . . . . .
W9 W 0.92384(11) 0.16787(10) 0.61617(6) 0.0425(4) Uani 1 1 d . . . . .
W10 W 0.59471(9) 0.43794(8) 0.41966(5) 0.0244(3) Uani 1 1 d . . . . .
W11 W 0.37155(9) 0.54824(8) 0.39561(5) 0.0267(3) Uani 1 1 d . . . . .
Sm1 Sm 0.80210(11) 0.56513(10) 0.52594(6) 0.0281(4) Uani 1 1 d . . . . .
Sm2 Sm 0.65046(13) 0.71448(14) 0.25892(8) 0.0501(6) Uani 1 1 d . . . . .
As1 As 0.7581(2) 0.32087(19) 0.52866(11) 0.0228(7) Uani 1 1 d . . . . .
P1 P 0.5210(6) 0.5643(5) 0.3234(3) 0.029(2) Uani 1 1 d . . . . .
P2 P 0.4145(6) 0.4088(6) 0.3171(3) 0.033(2) Uani 1 1 d . . . . .
O1 O 0.6882(13) 0.3794(12) 0.3973(7) 0.027(5) Uiso 1 1 d . . . . .
O2 O 0.9131(14) 0.3604(13) 0.6718(8) 0.034(5) Uiso 1 1 d . . . . .
O3 O 0.8219(12) 0.2832(11) 0.4848(6) 0.017(4) Uiso 1 1 d . . . . .
O4 O 0.5008(14) 0.3748(13) 0.3590(7) 0.031(5) Uiso 1 1 d . . . . .
O5 O 0.9374(13) 0.1575(12) 0.5489(7) 0.024(5) Uiso 1 1 d . . . . .
O6 O 0.9587(14) 0.0749(13) 0.4639(8) 0.035(5) Uiso 1 1 d . . . . .
O7 O 0.3515(13) 0.4585(12) 0.3427(7) 0.027(5) Uiso 1 1 d . . . . .
O8 O 0.4856(13) 0.4947(12) 0.4243(7) 0.023(5) Uiso 1 1 d . . . . .
O9 O 0.4665(14) 0.2049(13) 0.4043(7) 0.031(5) Uiso 1 1 d . . . . .
O10 O 0.6180(15) 0.1190(14) 0.5696(8) 0.039(6) Uiso 1 1 d . . . . .
O11 O 0.4038(13) 0.6476(12) 0.4294(7) 0.026(5) Uiso 1 1 d . . . . .
O12 O 0.8660(13) 0.3414(12) 0.4075(7) 0.023(5) Uiso 1 1 d . . . . .
O13 O 0.8371(14) 0.2924(13) 0.5872(7) 0.032(5) Uiso 1 1 d . . . . .
O14 O 0.8688(13) 0.4538(12) 0.4847(7) 0.026(5) Uiso 1 1 d . . . . .
O15 O 0.4472(14) 0.6016(13) 0.3466(7) 0.029(5) Uiso 1 1 d . . . . .
O16 O 0.7974(16) 0.2992(15) 0.7310(8) 0.045(6) Uiso 1 1 d . . . . .
O17 O 0.8707(16) 0.1983(15) 0.6698(9) 0.046(6) Uiso 1 1 d . . . . .
O18 O 0.9776(14) 0.2448(13) 0.4725(7) 0.032(5) Uiso 1 1 d . . . . .
O19 O 0.7846(14) 0.1045(13) 0.4896(7) 0.031(5) Uiso 1 1 d . . . . .
O20 O 0.5034(15) 0.2226(13) 0.6080(8) 0.035(5) Uiso 1 1 d . . . . .
O21 O 0.7231(15) 0.2675(14) 0.3309(8) 0.041(6) Uiso 1 1 d . . . . .
O22 O 0.5119(14) 0.2335(13) 0.5090(7) 0.032(5) Uiso 1 1 d . . . . .
O23 O 0.6861(13) 0.2321(12) 0.5263(7) 0.027(5) Uiso 1 1 d . . . . .
O24 O 0.9787(16) 0.3535(14) 0.5481(8) 0.043(6) Uiso 1 1 d . . . . .
O25 O 0.5762(14) 0.3453(13) 0.4534(7) 0.034(5) Uiso 1 1 d . . . . .
O26 O 0.6538(15) 0.2285(14) 0.4153(8) 0.038(6) Uiso 1 1 d . . . . .
O27 O 0.5960(15) 0.5190(14) 0.3650(8) 0.040(6) Uiso 1 1 d . . . . .
O28 O 0.8201(15) 0.1806(14) 0.4115(8) 0.039(6) Uiso 1 1 d . . . . .
O29 O 1.0045(15) 0.2538(14) 0.6310(8) 0.041(6) Uiso 1 1 d . . . . .
O30 O 1.0651(16) 0.4252(16) 0.6441(9) 0.050(7) Uiso 1 1 d . . . . .
O31 O 0.8041(15) 0.1115(14) 0.5874(8) 0.039(6) Uiso 1 1 d . . . . .
O32 O 0.3590(17) 0.3384(15) 0.2833(9) 0.050(7) Uiso 1 1 d . . . . .
O33 O 0.2672(14) 0.6007(13) 0.3512(8) 0.035(5) Uiso 1 1 d . . . . .
O34 O 0.6730(14) 0.4914(13) 0.4677(7) 0.030(5) Uiso 1 1 d . . . . .
O35 O 0.8866(14) 0.4598(13) 0.5860(7) 0.030(5) Uiso 1 1 d . . . . .
O36 O 0.6968(15) 0.2467(14) 0.6332(8) 0.040(6) Uiso 1 1 d . . . . .
O37 O 1.0324(14) 0.4082(13) 0.4614(7) 0.031(5) Uiso 1 1 d . . . . .
O38 O 0.3121(15) 0.4983(14) 0.4338(8) 0.040(6) Uiso 1 1 d . . . . .
O39 O 0.5602(16) 0.6288(15) 0.2940(9) 0.045(6) Uiso 1 1 d . . . . .
O40 O 0.5962(15) 0.1101(14) 0.4717(8) 0.037(6) Uiso 1 1 d . . . . .
O41 O 0.6983(15) -0.0149(14) 0.5321(8) 0.042(6) Uiso 1 1 d . . . . .
O42 O 0.9866(19) 0.0872(18) 0.6446(10) 0.069(8) Uiso 1 1 d . . . . .
O43 O 0.523(2) 0.443(2) 0.2583(11) 0.082(9) Uiso 1 1 d . . . . .
H43 H 0.4964 0.4051 0.2402 0.123 Uiso 1 1 calc R . . . .
C1 C 0.462(2) 0.482(2) 0.2800(12) 0.036(8) Uiso 1 1 d . . . . .
C2 C 0.385(2) 0.517(2) 0.2417(11) 0.034(8) Uiso 1 1 d . . . . .
H2A H 0.3434 0.5443 0.2577 0.052 Uiso 1 1 calc R . . . .
H2B H 0.4086 0.5568 0.2220 0.052 Uiso 1 1 calc R . . . .
H2C H 0.3535 0.4736 0.2202 0.052 Uiso 1 1 calc R . . . .
O1W O 0.8325(16) 0.7160(15) 0.5262(8) 0.045(6) Uiso 1 1 d . . . . .
O2W O 0.7897(18) 0.6150(17) 0.4394(10) 0.061(8) Uiso 1 1 d . . . . .
O3W O 0.6550(19) 0.6506(18) 0.5130(10) 0.067(8) Uiso 1 1 d . . . . .
O4W O 0.8296(18) 0.6264(17) 0.6114(10) 0.060(7) Uiso 1 1 d . . . . .
O5W O 0.4935(18) 0.7215(16) 0.2008(9) 0.057(7) Uiso 1 1 d . . . . .
O6W O 0.633(2) 0.602(2) 0.1947(12) 0.093 Uiso 1 1 d . . . . .
O7W O 0.784(2) 0.787(2) 0.3079(13) 0.099 Uiso 1 1 d . . . . .
O8W O 0.757(2) 0.611(2) 0.3071(12) 0.090 Uiso 1 1 d . . . . .
O9W O 0.778(2) 0.704(2) 0.2123(13) 0.095 Uiso 1 1 d . . . . .
O10W O 0.614(5) 0.791(4) 0.320(3) 0.10(2) Uiso 0.5 1 d . . P A 1
O11W O 0.548(4) 0.809(4) 0.302(2) 0.068(17) Uiso 0.5 1 d . . P A 2
O12W O 0.387(2) 0.7414(18) 0.2723(11) 0.073(9) Uiso 1 1 d . . . . .
O13W O 0.1545(19) 0.2691(17) 0.0823(10) 0.064(8) Uiso 1 1 d . . . . .
O14W O 0.318(2) 0.320(2) 0.0169(12) 0.094(11) Uiso 1 1 d . . . . .
O15W O 0.853(3) 0.584(3) 0.9746(15) 0.122(14) Uiso 1 1 d . . . . .
O16W O 0.964(3) 0.101(2) 0.8420(14) 0.107(12) Uiso 1 1 d . . . . .
O17W O 0.498(3) 0.500(3) 0.8965(16) 0.134(15) Uiso 1 1 d . . . . .
O18W O 0.658(4) 0.907(4) 0.390(2) 0.068(16) Uiso 0.5 1 d . . P . .
O19W O 0.127(4) 0.045(3) 0.8011(18) 0.057(14) Uiso 0.5 1 d . . P . .
O20W O 0.264(3) 0.222(3) 0.3866(16) 0.041(12) Uiso 0.5 1 d . . P . .
O21W O 0.730(4) 0.438(4) 0.296(2) 0.09(2) Uiso 0.5 1 d . . P . .
O22W O 0.190(5) 0.058(5) 0.715(3) 0.10(2) Uiso 0.5 1 d . . 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
W1 O9 1.70(2) . ?
W1 O22 1.92(2) . ?
W1 O23 2.365(19) . ?
W1 O25 2.00(2) . ?
W1 O26 1.90(2) . ?
W1 O40 1.90(2) . ?
W2 O1 1.89(2) . ?
W2 O3 2.441(17) . ?
W2 O12 1.915(19) . ?
W2 O21 1.67(2) . ?
W2 O26 1.92(2) . ?
W2 O28 1.88(2) . ?
W3 O10 1.89(2) . ?
W3 O11 1.97(2) 3_666 ?
W3 O20 1.69(2) . ?
W3 O22 1.91(2) . ?
W3 O23 2.29(2) . ?
W3 O36 1.96(2) . ?
W4 O3 2.228(18) . ?
W4 O12 1.957(18) . ?
W4 O14 1.76(2) . ?
W4 O18 2.09(2) . ?
W4 O24 1.90(2) . ?
W4 O37 1.75(2) . ?
W5 O3 2.367(18) . ?
W5 O5 1.885(18) . ?
W5 O6 1.69(2) . ?
W5 O18 1.84(2) . ?
W5 O19 2.04(2) . ?
W5 O28 1.93(2) . ?
W6 O2 1.96(2) . ?
W6 O13 2.25(2) . ?
W6 O24 1.89(2) . ?
W6 O29 2.13(2) . ?
W6 O30 1.77(2) . ?
W6 O35 1.74(2) . ?
W7 O2 1.89(2) . ?
W7 O13 2.44(2) . ?
W7 O16 1.72(2) . ?
W7 O17 1.94(2) . ?
W7 O33 1.90(2) 3_666 ?
W7 O36 1.86(2) . ?
W8 O10 2.01(2) . ?
W8 O19 1.79(2) . ?
W8 O23 2.30(2) . ?
W8 O31 1.86(2) . ?
W8 O40 2.02(2) . ?
W8 O41 1.71(2) . ?
W9 O5 1.915(18) . ?
W9 O13 2.41(2) . ?
W9 O17 1.91(2) . ?
W9 O29 1.81(2) . ?
W9 O31 1.98(2) . ?
W9 O42 1.67(3) . ?
W10 O1 1.92(2) . ?
W10 O4 2.13(2) . ?
W10 O8 1.906(19) . ?
W10 O25 1.82(2) . ?
W10 O27 1.99(2) . ?
W10 O34 1.74(2) . ?
W11 O7 2.01(2) . ?
W11 O8 1.892(19) . ?
W11 O11 1.85(2) . ?
W11 O15 2.15(2) . ?
W11 O33 1.91(2) . ?
W11 O38 1.74(2) . ?
Sm1 O14 2.47(2) . ?
Sm1 O34 2.47(2) . ?
Sm1 O35 2.47(2) . ?
Sm1 O37 2.45(2) 3_766 ?
Sm1 O38 2.49(2) 3_666 ?
Sm1 O1W 2.47(2) . ?
Sm1 O2W 2.46(3) . ?
Sm1 O3W 2.54(3) . ?
Sm1 O4W 2.47(3) . ?
Sm2 O32 2.29(2) 2_655 ?
Sm2 O39 2.31(2) . ?
Sm2 O5W 2.47(3) . ?
Sm2 O6W 2.49(3) . ?
Sm2 O7W 2.40(4) . ?
Sm2 O8W 2.45(3) . ?
Sm2 O9W 2.57(3) . ?
Sm2 O10W 2.27(7) . ?
Sm2 O11W 2.66(6) . ?
As1 O3 1.825(18) . ?
As1 O13 1.79(2) . ?
As1 O23 1.78(2) . ?
P1 O15 1.53(2) . ?
P1 O27 1.56(2) . ?
P1 O39 1.52(2) . ?
P1 C1 1.84(3) . ?
P2 O4 1.59(2) . ?
P2 O7 1.54(2) . ?
P2 O32 1.56(3) . ?
P2 C1 1.82(3) . ?
O11 W3 1.97(2) 3_666 ?
O32 Sm2 2.29(2) 2_645 ?
O33 W7 1.90(2) 3_666 ?
O37 Sm1 2.45(2) 3_766 ?
O38 Sm1 2.49(2) 3_666 ?
O43 H43 0.8200 . ?
O43 C1 1.37(4) . ?
C1 C2 1.45(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

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
O9 W1 O22 101.6(9) . . ?
O9 W1 O23 171.3(8) . . ?
O9 W1 O25 103.2(9) . . ?
O9 W1 O26 100.5(9) . . ?
O9 W1 O40 100.2(9) . . ?
O22 W1 O23 71.5(8) . . ?
O22 W1 O25 86.7(9) . . ?
O25 W1 O23 82.0(8) . . ?
O26 W1 O22 157.1(9) . . ?
O26 W1 O23 87.0(8) . . ?
O26 W1 O25 82.5(9) . . ?
O26 W1 O40 92.1(9) . . ?
O40 W1 O22 89.9(9) . . ?
O40 W1 O23 74.9(8) . . ?
O40 W1 O25 156.6(9) . . ?
O1 W2 O3 90.6(7) . . ?
O1 W2 O12 89.3(8) . . ?
O1 W2 O26 84.1(9) . . ?
O12 W2 O3 70.7(7) . . ?
O12 W2 O26 151.1(8) . . ?
O21 W2 O1 98.7(10) . . ?
O21 W2 O3 169.6(9) . . ?
O21 W2 O12 104.5(9) . . ?
O21 W2 O26 104.3(10) . . ?
O21 W2 O28 98.6(10) . . ?
O26 W2 O3 81.2(8) . . ?
O28 W2 O1 162.2(9) . . ?
O28 W2 O3 72.5(8) . . ?
O28 W2 O12 90.2(9) . . ?
O28 W2 O26 87.7(9) . . ?
O10 W3 O11 155.9(9) . 3_666 ?
O10 W3 O22 91.0(9) . . ?
O10 W3 O23 74.0(8) . . ?
O10 W3 O36 91.6(9) . . ?
O11 W3 O23 82.2(7) 3_666 . ?
O20 W3 O10 102.4(10) . . ?
O20 W3 O11 101.6(9) . 3_666 ?
O20 W3 O22 99.7(9) . . ?
O20 W3 O23 172.2(9) . . ?
O20 W3 O36 101.3(9) . . ?
O22 W3 O11 85.9(8) . 3_666 ?
O22 W3 O23 73.6(8) . . ?
O22 W3 O36 157.8(9) . . ?
O36 W3 O11 82.9(9) . 3_666 ?
O36 W3 O23 85.9(8) . . ?
O12 W4 O3 75.0(7) . . ?
O12 W4 O18 80.4(8) . . ?
O14 W4 O3 90.0(8) . . ?
O14 W4 O12 96.7(8) . . ?
O14 W4 O18 161.3(9) . . ?
O14 W4 O24 91.2(9) . . ?
O18 W4 O3 71.4(7) . . ?
O24 W4 O3 83.9(8) . . ?
O24 W4 O12 157.4(9) . . ?
O24 W4 O18 85.3(9) . . ?
O37 W4 O3 163.2(8) . . ?
O37 W4 O12 96.2(8) . . ?
O37 W4 O14 105.5(9) . . ?
O37 W4 O18 93.2(9) . . ?
O37 W4 O24 102.0(9) . . ?
O5 W5 O3 86.3(7) . . ?
O5 W5 O19 82.1(8) . . ?
O5 W5 O28 156.3(9) . . ?
O6 W5 O3 171.1(8) . . ?
O6 W5 O5 101.4(9) . . ?
O6 W5 O18 102.3(10) . . ?
O6 W5 O19 102.1(9) . . ?
O6 W5 O28 99.9(10) . . ?
O18 W5 O3 72.4(8) . . ?
O18 W5 O5 93.6(9) . . ?
O18 W5 O19 155.6(9) . . ?
O18 W5 O28 92.1(9) . . ?
O19 W5 O3 83.3(7) . . ?
O28 W5 O3 73.5(8) . . ?
O28 W5 O19 83.2(9) . . ?
O2 W6 O13 74.1(8) . . ?
O2 W6 O29 79.6(9) . . ?
O24 W6 O2 156.8(9) . . ?
O24 W6 O13 84.6(9) . . ?
O24 W6 O29 85.2(9) . . ?
O29 W6 O13 71.5(8) . . ?
O30 W6 O2 96.3(10) . . ?
O30 W6 O13 164.8(9) . . ?
O30 W6 O24 102.4(10) . . ?
O30 W6 O29 95.4(10) . . ?
O35 W6 O2 97.4(9) . . ?
O35 W6 O13 88.1(9) . . ?
O35 W6 O24 90.8(9) . . ?
O35 W6 O29 159.5(9) . . ?
O35 W6 O30 105.1(11) . . ?
O2 W7 O13 70.9(8) . . ?
O2 W7 O17 89.1(10) . . ?
O2 W7 O33 90.1(9) . 3_666 ?
O16 W7 O2 104.1(10) . . ?
O16 W7 O13 170.4(9) . . ?
O16 W7 O17 98.1(10) . . ?
O16 W7 O33 97.9(10) . 3_666 ?
O16 W7 O36 104.8(10) . . ?
O17 W7 O13 74.0(8) . . ?
O33 W7 O13 90.4(8) 3_666 . ?
O33 W7 O17 163.7(9) 3_666 . ?
O36 W7 O2 151.0(9) . . ?
O36 W7 O13 80.7(8) . . ?
O36 W7 O17 88.5(10) . . ?
O36 W7 O33 84.3(9) . 3_666 ?
O10 W8 O23 71.6(8) . . ?
O10 W8 O40 81.2(9) . . ?
O19 W8 O10 159.5(9) . . ?
O19 W8 O23 87.9(8) . . ?
O19 W8 O31 91.8(9) . . ?
O19 W8 O40 91.7(9) . . ?
O31 W8 O10 88.7(9) . . ?
O31 W8 O23 86.0(8) . . ?
O31 W8 O40 160.0(9) . . ?
O40 W8 O23 74.4(8) . . ?
O41 W8 O10 97.0(10) . . ?
O41 W8 O19 102.9(10) . . ?
O41 W8 O23 166.2(9) . . ?
O41 W8 O31 101.8(10) . . ?
O41 W8 O40 96.6(10) . . ?
O5 W9 O13 86.5(7) . . ?
O5 W9 O31 83.7(8) . . ?
O17 W9 O5 159.1(9) . . ?
O17 W9 O13 75.1(8) . . ?
O17 W9 O31 84.7(10) . . ?
O29 W9 O5 92.9(9) . . ?
O29 W9 O13 73.1(9) . . ?
O29 W9 O17 91.1(10) . . ?
O29 W9 O31 157.0(10) . . ?
O31 W9 O13 84.0(8) . . ?
O42 W9 O5 101.0(11) . . ?
O42 W9 O13 171.8(11) . . ?
O42 W9 O17 98.0(12) . . ?
O42 W9 O29 103.1(12) . . ?
O42 W9 O31 99.8(12) . . ?
O1 W10 O4 84.5(8) . . ?
O1 W10 O27 86.0(9) . . ?
O8 W10 O1 165.6(8) . . ?
O8 W10 O4 83.0(8) . . ?
O8 W10 O27 85.0(9) . . ?
O25 W10 O1 88.9(9) . . ?
O25 W10 O4 81.2(8) . . ?
O25 W10 O8 96.4(9) . . ?
O25 W10 O27 162.8(9) . . ?
O27 W10 O4 82.0(8) . . ?
O34 W10 O1 94.6(9) . . ?
O34 W10 O4 178.0(9) . . ?
O34 W10 O8 97.6(9) . . ?
O34 W10 O25 100.6(9) . . ?
O34 W10 O27 96.2(9) . . ?
O7 W11 O15 80.8(8) . . ?
O8 W11 O7 85.4(8) . . ?
O8 W11 O15 82.8(8) . . ?
O8 W11 O33 165.2(8) . . ?
O11 W11 O7 162.3(8) . . ?
O11 W11 O8 95.6(8) . . ?
O11 W11 O15 81.7(8) . . ?
O11 W11 O33 90.0(9) . . ?
O33 W11 O7 85.2(8) . . ?
O33 W11 O15 84.5(8) . . ?
O38 W11 O7 95.6(9) . . ?
O38 W11 O8 95.1(9) . . ?
O38 W11 O11 101.9(9) . . ?
O38 W11 O15 176.0(9) . . ?
O38 W11 O33 97.1(10) . . ?
O14 Sm1 O35 66.9(6) . . ?
O14 Sm1 O38 108.3(7) . 3_666 ?
O14 Sm1 O1W 128.2(7) . . ?
O14 Sm1 O3W 140.3(7) . . ?
O14 Sm1 O4W 137.5(8) . . ?
O34 Sm1 O14 72.3(6) . . ?
O34 Sm1 O35 106.2(7) . . ?
O34 Sm1 O38 64.9(7) . 3_666 ?
O34 Sm1 O1W 126.0(7) . . ?
O34 Sm1 O3W 70.5(8) . . ?
O34 Sm1 O4W 135.4(8) . . ?
O35 Sm1 O38 73.4(7) . 3_666 ?
O35 Sm1 O1W 127.7(7) . . ?
O35 Sm1 O3W 137.6(8) . . ?
O35 Sm1 O4W 73.4(8) . . ?
O37 Sm1 O14 71.1(7) 3_766 . ?
O37 Sm1 O34 140.3(7) 3_766 . ?
O37 Sm1 O35 72.7(7) 3_766 . ?
O37 Sm1 O38 143.0(7) 3_766 3_666 ?
O37 Sm1 O1W 69.4(7) 3_766 . ?
O37 Sm1 O2W 84.1(8) 3_766 . ?
O37 Sm1 O3W 137.2(8) 3_766 . ?
O37 Sm1 O4W 83.4(8) 3_766 . ?
O38 Sm1 O3W 67.2(8) 3_666 . ?
O1W Sm1 O38 123.4(7) . 3_666 ?
O1W Sm1 O3W 67.7(8) . . ?
O1W Sm1 O4W 67.7(8) . . ?
O2W Sm1 O14 74.5(8) . . ?
O2W Sm1 O34 71.7(8) . . ?
O2W Sm1 O35 139.6(8) . . ?
O2W Sm1 O38 132.4(8) . 3_666 ?
O2W Sm1 O1W 69.5(8) . . ?
O2W Sm1 O3W 81.1(9) . . ?
O2W Sm1 O4W 137.1(9) . . ?
O4W Sm1 O38 72.9(8) . 3_666 ?
O4W Sm1 O3W 80.8(9) . . ?
O32 Sm2 O39 139.9(8) 2_655 . ?
O32 Sm2 O5W 73.3(9) 2_655 . ?
O32 Sm2 O6W 107.1(10) 2_655 . ?
O32 Sm2 O7W 77.9(10) 2_655 . ?
O32 Sm2 O8W 144.3(10) 2_655 . ?
O32 Sm2 O9W 76.1(10) 2_655 . ?
O32 Sm2 O11W 76.2(14) 2_655 . ?
O39 Sm2 O5W 74.6(8) . . ?
O39 Sm2 O6W 84.1(10) . . ?
O39 Sm2 O7W 123.4(10) . . ?
O39 Sm2 O8W 74.8(10) . . ?
O39 Sm2 O9W 139.7(10) . . ?
O39 Sm2 O11W 71.7(14) . . ?
O5W Sm2 O6W 70.9(10) . . ?
O5W Sm2 O9W 112.9(10) . . ?
O5W Sm2 O11W 72.5(14) . . ?
O6W Sm2 O9W 63.6(11) . . ?
O6W Sm2 O11W 140.2(15) . . ?
O7W Sm2 O5W 148.2(10) . . ?
O7W Sm2 O6W 131.8(11) . . ?
O7W Sm2 O8W 72.6(11) . . ?
O7W Sm2 O9W 71.9(11) . . ?
O7W Sm2 O11W 87.9(16) . . ?
O8W Sm2 O5W 139.1(10) . . ?
O8W Sm2 O6W 79.5(11) . . ?
O8W Sm2 O9W 76.0(11) . . ?
O8W Sm2 O11W 121.5(15) . . ?
O9W Sm2 O11W 148.5(15) . . ?
O10W Sm2 O32 84.5(19) . 2_655 ?
O10W Sm2 O39 74.6(19) . . ?
O10W Sm2 O5W 94(2) . . ?
O10W Sm2 O6W 157(2) . . ?
O10W Sm2 O7W 69(2) . . ?
O10W Sm2 O8W 103(2) . . ?
O10W Sm2 O9W 139(2) . . ?
O13 As1 O3 99.7(9) . . ?
O23 As1 O3 97.2(9) . . ?
O23 As1 O13 94.6(9) . . ?
O15 P1 O27 110.0(12) . . ?
O15 P1 C1 105.6(14) . . ?
O27 P1 C1 105.6(14) . . ?
O39 P1 O15 111.9(13) . . ?
O39 P1 O27 113.6(13) . . ?
O39 P1 C1 109.6(14) . . ?
O4 P2 C1 105.5(14) . . ?
O7 P2 O4 109.4(11) . . ?
O7 P2 O32 110.6(13) . . ?
O7 P2 C1 107.0(14) . . ?
O32 P2 O4 112.6(13) . . ?
O32 P2 C1 111.5(14) . . ?
W2 O1 W10 149.6(11) . . ?
W7 O2 W6 122.5(11) . . ?
W4 O3 W2 92.4(6) . . ?
W4 O3 W5 95.8(6) . . ?
W5 O3 W2 88.9(6) . . ?
As1 O3 W2 121.9(8) . . ?
As1 O3 W4 113.9(9) . . ?
As1 O3 W5 134.1(9) . . ?
P2 O4 W10 130.2(12) . . ?
W5 O5 W9 157.1(11) . . ?
P2 O7 W11 135.0(12) . . ?
W11 O8 W10 152.7(11) . . ?
W3 O10 W8 119.7(11) . . ?
W11 O11 W3 146.0(11) . 3_666 ?
W2 O12 W4 121.3(9) . . ?
W6 O13 W7 92.1(7) . . ?
W6 O13 W9 94.8(7) . . ?
W9 O13 W7 88.1(7) . . ?
As1 O13 W6 114.2(10) . . ?
As1 O13 W7 124.5(10) . . ?
As1 O13 W9 133.1(10) . . ?
W4 O14 Sm1 160.5(10) . . ?
P1 O15 W11 131.1(12) . . ?
W9 O17 W7 122.4(12) . . ?
W5 O18 W4 120.4(11) . . ?
W8 O19 W5 148.6(12) . . ?
W3 O22 W1 122.1(11) . . ?
W3 O23 W1 92.1(7) . . ?
W3 O23 W8 94.5(7) . . ?
W8 O23 W1 92.1(7) . . ?
As1 O23 W1 114.7(9) . . ?
As1 O23 W3 118.0(10) . . ?
As1 O23 W8 135.3(10) . . ?
W6 O24 W4 146.2(13) . . ?
W10 O25 W1 146.8(12) . . ?
W1 O26 W2 155.4(13) . . ?
P1 O27 W10 135.2(14) . . ?
W2 O28 W5 124.3(12) . . ?
W9 O29 W6 120.6(11) . . ?
W8 O31 W9 146.4(12) . . ?
P2 O32 Sm2 152.3(15) . 2_645 ?
W7 O33 W11 148.8(12) 3_666 . ?
W10 O34 Sm1 170.0(11) . . ?
W6 O35 Sm1 161.8(11) . . ?
W7 O36 W3 155.3(13) . . ?
W4 O37 Sm1 155.3(11) . 3_766 ?
W11 O38 Sm1 168.0(12) . 3_666 ?
P1 O39 Sm2 167.5(15) . . ?
W1 O40 W8 118.0(11) . . ?
C1 O43 H43 109.5 . . ?
P2 C1 P1 107.3(17) . . ?
O43 C1 P1 110(2) . . ?
O43 C1 P2 110(2) . . ?
O43 C1 C2 111(3) . . ?
C2 C1 P1 110(2) . . ?
C2 C1 P2 108(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'


#=================END
# start Validation Reply Form
_vrf_PLAT201_4Eu                 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 54 Report
RESPONSE: Due to the existence of a large amount of heavy atoms
 in this large structure, the intensity data are not very good, 
 leading to the ADP max/min ratio of many C and O atoms, 
 and it is very difficult to refine this large structure, therefore,
 in the final refinement, the W, As, lanthanoid, 
 and P heavy atoms were refined anisotropically;
 the O and C atoms were refined isotropically.
;
_vrf_PLAT601_4Eu                 
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure 
RESPONSE: For solvent accessible voids in the structure, it is well known
 that the packing of the large molecules often result in the occurrence of
 a large number of pores or channels in the solid-state structures,
 which is related to the fact that it is rather difficult for large molecules
 to adopt the most close arrangement when they form the crystals. Therefore,
 the large solvent accessible voids in the structure of the title compound
 can be expected. This phenomenon has been also observed in ployoxometalate
 derivatives (such as: B. S. Bassil, M. Ibrahim, S. S. Mal, A. Suchopar,
 R. N. Biboum, B. Keita, L. Nadjo, S. Nellutla, J. van Tol, N. S. Dalal and
 U. Kortz, Inorg. Chem., 2010, 49, 4949; Y. Lu, Y. Xu, E. B. Wang, J. L?^1^,
 C. W. Hu and L. Xu, Cryst. Growth Des., 2005, 5, 257; Nsouli, N. H.;
 Ismail, A. H.; Helgadottir, I. S.; Dickman, M. H.; Clemente-Juan and
 J. M. Kortz, U. Inorg. Chem., 2009, 48, 5884). 
;
####################################################################### 
# 
# 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_2Nd
_database_code_depnum_ccdc_archive 'CCDC 1527783'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-03-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_2Nd                 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 54 Report
RESPONSE: Due to the existence of a large amount of heavy atoms
 in this large structure, the intensity data are not very good, 
 leading to the ADP max/min ratio of many C and O atoms, 
 and it is very difficult to refine this large structure, therefore,
 in the final refinement, the W, As, lanthanoid, 
 and P heavy atoms were refined anisotropically;
 the O and C atoms were refined isotropically.
;
_vrf_PLAT601_2Nd                 
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure 
RESPONSE: For solvent accessible voids in the structure, it is well known
 that the packing of the large molecules often result in the occurrence of
 a large number of pores or channels in the solid-state structures,
 which is related to the fact that it is rather difficult for large molecules
 to adopt the most close arrangement when they form the crystals. Therefore,
 the large solvent accessible voids in the structure of the title compound
 can be expected. This phenomenon has been also observed in ployoxometalate
 derivatives (such as: B. S. Bassil, M. Ibrahim, S. S. Mal, A. Suchopar,
 R. N. Biboum, B. Keita, L. Nadjo, S. Nellutla, J. van Tol, N. S. Dalal and
 U. Kortz, Inorg. Chem., 2010, 49, 4949; Y. Lu, Y. Xu, E. B. Wang, J. L?^1^,
 C. W. Hu and L. Xu, Cryst. Growth Des., 2005, 5, 257; Nsouli, N. H.;
 Ismail, A. H.; Helgadottir, I. S.; Dickman, M. H.; Clemente-Juan and
 J. M. Kortz, U. Inorg. Chem., 2009, 48, 5884). 
;
# end Validation Reply Form
_audit_creation_date             2016-06-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C8 H16 As4 Nd8 O212 P8 W44), 17(O)'
_chemical_formula_sum            'C4 H82 As2 N0 Nd4 O123 P4 W22'
_chemical_formula_weight         6994.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.0882(8)
_cell_length_b                   16.1848(8)
_cell_length_c                   27.4294(15)
_cell_angle_alpha                90
_cell_angle_beta                 105.4790(10)
_cell_angle_gamma                90
_cell_volume                     6455.3(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7510
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.128
_shelx_estimated_absorpt_T_min   0.087
_exptl_absorpt_coefficient_mu    21.755
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0997 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.5788.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.598
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6168
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            32857
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.098
_diffrn_reflns_theta_max         25.097
_diffrn_reflns_theta_min         1.883
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8723
_reflns_number_total             11428
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         2.760
_refine_diff_density_min         -2.687
_refine_diff_density_rms         0.305
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         11428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+77.9001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1002
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: O10W(0.5) O11W(0.5) O18W(0.5) O19W(0.5) O20W(0.5) O21W(0.5)
 O22W(0.5)
 Fixed Uiso: O6W(0.09301) O7W(0.09895) O9W(0.09531)
3.a Me refined with riding coordinates:
 C2(H2A,H2B,H2C)
3.b Tetrahedral OH refined with riding coordinates:
 O43(H43)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.56264(4) 0.22443(4) 0.45023(2) 0.02313(14) Uani 1 1 d . . . . .
W2 W 0.75176(4) 0.28142(4) 0.39216(2) 0.02257(14) Uani 1 1 d . . . . .
W3 W 0.58577(4) 0.23358(4) 0.57486(2) 0.02454(14) Uani 1 1 d . . . . .
W4 W 0.93359(4) 0.36755(4) 0.47611(2) 0.02135(13) Uani 1 1 d . . . . .
W5 W 0.89766(4) 0.15965(4) 0.47664(2) 0.02726(15) Uani 1 1 d . . . . .
W6 W 0.95847(4) 0.37717(4) 0.61118(2) 0.02845(15) Uani 1 1 d . . . . .
W7 W 0.80208(4) 0.30248(4) 0.66761(2) 0.03148(16) Uani 1 1 d . . . . .
W8 W 0.70639(4) 0.09371(4) 0.52814(3) 0.03095(16) Uani 1 1 d . . . . .
W9 W 0.92098(5) 0.16891(4) 0.61508(2) 0.03566(17) Uani 1 1 d . . . . .
W10 W 0.59480(4) 0.43922(3) 0.41777(2) 0.01877(13) Uani 1 1 d . . . . .
W11 W 0.37207(4) 0.54726(3) 0.39692(2) 0.02055(13) Uani 1 1 d . . . . .
Nd1 Nd 0.80234(5) 0.56564(5) 0.52554(3) 0.02061(17) Uani 1 1 d . . . . .
Nd2 Nd 0.65099(6) 0.71733(7) 0.26197(4) 0.0511(3) Uani 1 1 d . . . . .
As1 As 0.75749(9) 0.32239(8) 0.52740(5) 0.0175(3) Uani 1 1 d . . . . .
P1 P 0.5170(3) 0.5671(2) 0.32277(14) 0.0251(8) Uani 1 1 d . . . . .
P2 P 0.4124(2) 0.4105(2) 0.31616(13) 0.0228(8) Uani 1 1 d . . . . .
O1 O 0.6856(6) 0.3812(6) 0.3949(4) 0.026(2) Uiso 1 1 d . . . . .
O2 O 0.9126(7) 0.3633(6) 0.6713(4) 0.031(2) Uiso 1 1 d . . . . .
O3 O 0.8196(6) 0.2845(5) 0.4836(3) 0.022(2) Uiso 1 1 d . . . . .
O4 O 0.4997(6) 0.3783(5) 0.3554(3) 0.019(2) Uiso 1 1 d . . . . .
O5 O 0.9335(7) 0.1605(6) 0.5483(4) 0.031(2) Uiso 1 1 d . . . . .
O6 O 0.9534(8) 0.0737(7) 0.4637(4) 0.042(3) Uiso 1 1 d . . . . .
O7 O 0.3496(6) 0.4578(6) 0.3435(3) 0.024(2) Uiso 1 1 d . . . . .
O8 O 0.4859(6) 0.4935(5) 0.4243(3) 0.021(2) Uiso 1 1 d . . . . .
O9 O 0.4641(7) 0.2091(6) 0.4029(4) 0.035(3) Uiso 1 1 d . . . . .
O10 O 0.6157(7) 0.1225(6) 0.5671(4) 0.030(2) Uiso 1 1 d . . . . .
O11 O 0.4020(6) 0.6449(5) 0.4317(3) 0.021(2) Uiso 1 1 d . . . . .
O12 O 0.8619(6) 0.3420(5) 0.4058(3) 0.022(2) Uiso 1 1 d . . . . .
O13 O 0.8360(6) 0.2931(6) 0.5858(3) 0.025(2) Uiso 1 1 d . . . . .
O14 O 0.8683(6) 0.4546(6) 0.4822(4) 0.027(2) Uiso 1 1 d . . . . .
O15 O 0.4455(6) 0.6038(6) 0.3470(4) 0.027(2) Uiso 1 1 d . . . . .
O16 O 0.7973(8) 0.3006(7) 0.7287(4) 0.044(3) Uiso 1 1 d . . . . .
O17 O 0.8660(7) 0.2010(6) 0.6684(4) 0.037(3) Uiso 1 1 d . . . . .
O18 O 0.9757(6) 0.2440(6) 0.4721(4) 0.028(2) Uiso 1 1 d . . . . .
O19 O 0.7827(7) 0.1078(6) 0.4871(4) 0.031(2) Uiso 1 1 d . . . . .
O20 O 0.5013(7) 0.2246(6) 0.6057(4) 0.035(3) Uiso 1 1 d . . . . .
O21 O 0.7233(7) 0.2696(6) 0.3284(4) 0.038(3) Uiso 1 1 d . . . . .
O22 O 0.5099(6) 0.2374(6) 0.5060(4) 0.027(2) Uiso 1 1 d . . . . .
O23 O 0.6850(6) 0.2339(5) 0.5232(3) 0.021(2) Uiso 1 1 d . . . . .
O24 O 0.9795(6) 0.3506(6) 0.5464(3) 0.026(2) Uiso 1 1 d . . . . .
O25 O 0.5767(6) 0.3453(6) 0.4524(3) 0.022(2) Uiso 1 1 d . . . . .
O26 O 0.6520(6) 0.2316(6) 0.4125(3) 0.024(2) Uiso 1 1 d . . . . .
O27 O 0.5946(6) 0.5228(5) 0.3635(3) 0.019(2) Uiso 1 1 d . . . . .
O28 O 0.8199(6) 0.1824(6) 0.4099(4) 0.026(2) Uiso 1 1 d . . . . .
O29 O 1.0035(7) 0.2548(6) 0.6302(4) 0.034(2) Uiso 1 1 d . . . . .
O30 O 1.0628(8) 0.4220(7) 0.6416(4) 0.042(3) Uiso 1 1 d . . . . .
O31 O 0.8008(7) 0.1149(6) 0.5845(4) 0.035(3) Uiso 1 1 d . . . . .
O32 O 0.3596(7) 0.3444(6) 0.2823(4) 0.034(2) Uiso 1 1 d . . . . .
O33 O 0.2665(7) 0.5998(6) 0.3542(4) 0.029(2) Uiso 1 1 d . . . . .
O34 O 0.6728(6) 0.4924(6) 0.4649(4) 0.026(2) Uiso 1 1 d . . . . .
O35 O 0.8851(6) 0.4596(6) 0.5864(4) 0.026(2) Uiso 1 1 d . . . . .
O36 O 0.6929(6) 0.2480(6) 0.6298(4) 0.027(2) Uiso 1 1 d . . . . .
O37 O 1.0305(6) 0.4059(6) 0.4613(4) 0.026(2) Uiso 1 1 d . . . . .
O38 O 0.3130(6) 0.4991(6) 0.4339(4) 0.027(2) Uiso 1 1 d . . . . .
O39 O 0.5564(7) 0.6302(7) 0.2938(4) 0.041(3) Uiso 1 1 d . . . . .
O40 O 0.5976(7) 0.1163(6) 0.4702(4) 0.030(2) Uiso 1 1 d . . . . .
O41 O 0.6934(8) -0.0113(7) 0.5306(5) 0.050(3) Uiso 1 1 d . . . . .
O42 O 0.9853(8) 0.0880(8) 0.6435(5) 0.053(3) Uiso 1 1 d . . . . .
O43 O 0.5210(9) 0.4497(8) 0.2565(5) 0.061(4) Uiso 1 1 d . . . . .
H43 H 0.4955 0.4117 0.2383 0.091 Uiso 1 1 calc R . . . .
C1 C 0.4551(11) 0.4888(9) 0.2806(6) 0.033(4) Uiso 1 1 d . . . . .
C2 C 0.3758(11) 0.5269(10) 0.2416(6) 0.039(4) Uiso 1 1 d . . . . .
H2A H 0.3340 0.5519 0.2583 0.058 Uiso 1 1 calc R . . . .
H2B H 0.3986 0.5682 0.2230 0.058 Uiso 1 1 calc R . . . .
H2C H 0.3442 0.4848 0.2188 0.058 Uiso 1 1 calc R . . . .
O1W O 0.8343(7) 0.7191(6) 0.5260(4) 0.038(3) Uiso 1 1 d . . . . .
O2W O 0.7951(9) 0.6142(8) 0.4388(5) 0.055(3) Uiso 1 1 d . . . . .
O3W O 0.6574(9) 0.6528(8) 0.5110(5) 0.059(3) Uiso 1 1 d . . . . .
O4W O 0.8305(8) 0.6264(7) 0.6126(5) 0.051(3) Uiso 1 1 d . . . . .
O5W O 0.4914(8) 0.7295(7) 0.2048(4) 0.047(3) Uiso 1 1 d . . . . .
O6W O 0.6261(12) 0.6027(10) 0.1963(7) 0.093 Uiso 1 1 d . . . . .
O7W O 0.7843(12) 0.7972(11) 0.3139(7) 0.099 Uiso 1 1 d . . . . .
O8W O 0.7585(12) 0.6103(10) 0.3096(6) 0.091(5) Uiso 1 1 d . . . . .
O9W O 0.7766(12) 0.7084(10) 0.2179(7) 0.095 Uiso 1 1 d . . . . .
O10W O 0.618(2) 0.7888(19) 0.3266(12) 0.078(9) Uiso 0.5 1 d . . P A 1
O11W O 0.5556(18) 0.8220(15) 0.3064(9) 0.052(6) Uiso 0.5 1 d . . P A 2
O12W O 0.3851(8) 0.7460(7) 0.2754(4) 0.046(3) Uiso 1 1 d . . . . .
O13W O 0.1486(9) 0.2722(8) 0.0828(5) 0.060(4) Uiso 1 1 d . . . . .
O14W O 0.3166(10) 0.3213(9) 0.0126(6) 0.072(4) Uiso 1 1 d . . . . .
O15W O 0.8507(12) 0.5834(11) 0.9762(7) 0.103(6) Uiso 1 1 d . . . . .
O16W O 0.9638(15) 0.0930(14) 0.8426(8) 0.136(8) Uiso 1 1 d . . . . .
O17W O 0.4913(16) 0.5009(14) 0.8961(9) 0.142(8) Uiso 1 1 d . . . . .
O18W O 0.656(2) 0.9123(18) 0.3917(11) 0.071(8) Uiso 0.5 1 d . . P . .
O19W O 0.126(2) 0.0376(18) 0.7967(11) 0.074(8) Uiso 0.5 1 d . . P . .
O20W O 0.2655(18) 0.2276(15) 0.3845(10) 0.056(7) Uiso 0.5 1 d . . P . .
O21W O 0.722(2) 0.4554(18) 0.2989(11) 0.074(8) Uiso 0.5 1 d . . P . .
O22W O 0.177(2) 0.0540(19) 0.7134(12) 0.079(9) Uiso 0.5 1 d . . 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
W1 O9 1.711(11) . ?
W1 O22 1.916(9) . ?
W1 O23 2.338(9) . ?
W1 O25 1.967(9) . ?
W1 O26 1.910(9) . ?
W1 O40 1.867(10) . ?
W2 O1 1.912(9) . ?
W2 O3 2.444(9) . ?
W2 O12 1.879(9) . ?
W2 O21 1.697(11) . ?
W2 O26 1.917(9) . ?
W2 O28 1.896(9) . ?
W3 O10 1.879(10) . ?
W3 O11 1.988(9) 3_666 ?
W3 O20 1.713(10) . ?
W3 O22 1.930(10) . ?
W3 O23 2.320(9) . ?
W3 O36 1.907(10) . ?
W4 O3 2.235(9) . ?
W4 O12 1.987(9) . ?
W4 O14 1.753(9) . ?
W4 O18 2.110(10) . ?
W4 O24 1.888(9) . ?
W4 O37 1.733(9) . ?
W5 O3 2.373(9) . ?
W5 O5 1.895(10) . ?
W5 O6 1.712(11) . ?
W5 O18 1.828(10) . ?
W5 O19 2.016(10) . ?
W5 O28 1.927(9) . ?
W6 O2 1.965(10) . ?
W6 O13 2.250(9) . ?
W6 O24 1.934(9) . ?
W6 O29 2.114(10) . ?
W6 O30 1.733(11) . ?
W6 O35 1.750(9) . ?
W7 O2 1.915(10) . ?
W7 O13 2.436(9) . ?
W7 O16 1.696(11) . ?
W7 O17 1.902(10) . ?
W7 O33 1.898(10) 3_666 ?
W7 O36 1.912(10) . ?
W8 O10 2.004(9) . ?
W8 O19 1.826(9) . ?
W8 O23 2.290(9) . ?
W8 O31 1.833(11) . ?
W8 O40 1.991(10) . ?
W8 O41 1.714(12) . ?
W9 O5 1.895(10) . ?
W9 O13 2.404(9) . ?
W9 O17 1.935(10) . ?
W9 O29 1.838(10) . ?
W9 O31 1.986(10) . ?
W9 O42 1.692(12) . ?
W10 O1 1.899(9) . ?
W10 O4 2.156(9) . ?
W10 O8 1.913(8) . ?
W10 O25 1.851(9) . ?
W10 O27 2.011(9) . ?
W10 O34 1.729(9) . ?
W11 O7 2.024(9) . ?
W11 O8 1.892(9) . ?
W11 O11 1.839(9) . ?
W11 O15 2.178(9) . ?
W11 O33 1.907(10) . ?
W11 O38 1.708(9) . ?
Nd1 O14 2.502(9) . ?
Nd1 O34 2.500(9) . ?
Nd1 O35 2.486(9) . ?
Nd1 O37 2.493(9) 3_766 ?
Nd1 O38 2.528(9) 3_666 ?
Nd1 O1W 2.529(11) . ?
Nd1 O2W 2.480(13) . ?
Nd1 O3W 2.544(13) . ?
Nd1 O4W 2.511(12) . ?
Nd2 O32 2.372(10) 2_655 ?
Nd2 O39 2.335(11) . ?
Nd2 O5W 2.506(12) . ?
Nd2 O6W 2.543(17) . ?
Nd2 O7W 2.494(18) . ?
Nd2 O8W 2.492(17) . ?
Nd2 O9W 2.510(17) . ?
Nd2 O10W 2.28(3) . ?
Nd2 O11W 2.71(2) . ?
As1 O3 1.815(9) . ?
As1 O13 1.783(9) . ?
As1 O23 1.788(9) . ?
P1 O15 1.530(10) . ?
P1 O27 1.560(9) . ?
P1 O39 1.510(11) . ?
P1 C1 1.801(16) . ?
P2 O4 1.552(9) . ?
P2 O7 1.556(9) . ?
P2 O32 1.499(11) . ?
P2 C1 1.819(16) . ?
O11 W3 1.988(9) 3_666 ?
O32 Nd2 2.372(10) 2_645 ?
O33 W7 1.898(10) 3_666 ?
O37 Nd1 2.493(9) 3_766 ?
O38 Nd1 2.528(9) 3_666 ?
O43 H43 0.8200 . ?
O43 C1 1.474(19) . ?
C1 C2 1.51(2) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

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
O9 W1 O22 99.2(4) . . ?
O9 W1 O23 170.7(4) . . ?
O9 W1 O25 103.4(4) . . ?
O9 W1 O26 101.2(4) . . ?
O9 W1 O40 101.9(5) . . ?
O22 W1 O23 73.1(4) . . ?
O22 W1 O25 86.0(4) . . ?
O25 W1 O23 81.7(3) . . ?
O26 W1 O22 158.5(4) . . ?
O26 W1 O23 87.1(3) . . ?
O26 W1 O25 82.6(4) . . ?
O40 W1 O22 90.8(4) . . ?
O40 W1 O23 73.4(4) . . ?
O40 W1 O25 154.6(4) . . ?
O40 W1 O26 91.8(4) . . ?
O1 W2 O3 91.3(3) . . ?
O1 W2 O26 83.4(4) . . ?
O12 W2 O1 89.7(4) . . ?
O12 W2 O3 71.3(3) . . ?
O12 W2 O26 152.0(4) . . ?
O12 W2 O28 90.0(4) . . ?
O21 W2 O1 98.3(5) . . ?
O21 W2 O3 169.1(4) . . ?
O21 W2 O12 103.3(4) . . ?
O21 W2 O26 104.5(4) . . ?
O21 W2 O28 98.1(5) . . ?
O26 W2 O3 81.7(3) . . ?
O28 W2 O1 163.2(4) . . ?
O28 W2 O3 72.8(3) . . ?
O28 W2 O26 89.1(4) . . ?
O10 W3 O11 154.8(4) . 3_666 ?
O10 W3 O22 91.0(4) . . ?
O10 W3 O23 73.7(4) . . ?
O10 W3 O36 91.6(4) . . ?
O11 W3 O23 81.5(3) 3_666 . ?
O20 W3 O10 102.0(4) . . ?
O20 W3 O11 103.2(4) . 3_666 ?
O20 W3 O22 99.2(4) . . ?
O20 W3 O23 171.1(4) . . ?
O20 W3 O36 101.9(4) . . ?
O22 W3 O11 85.7(4) . 3_666 ?
O22 W3 O23 73.3(4) . . ?
O36 W3 O11 82.6(4) . 3_666 ?
O36 W3 O22 157.7(4) . . ?
O36 W3 O23 86.2(4) . . ?
O12 W4 O3 74.4(3) . . ?
O12 W4 O18 81.1(4) . . ?
O14 W4 O3 90.5(4) . . ?
O14 W4 O12 94.9(4) . . ?
O14 W4 O18 162.1(4) . . ?
O14 W4 O24 94.6(4) . . ?
O18 W4 O3 71.6(3) . . ?
O24 W4 O3 84.3(4) . . ?
O24 W4 O12 156.7(4) . . ?
O24 W4 O18 83.2(4) . . ?
O37 W4 O3 162.7(4) . . ?
O37 W4 O12 97.0(4) . . ?
O37 W4 O14 105.4(4) . . ?
O37 W4 O18 92.4(4) . . ?
O37 W4 O24 100.9(4) . . ?
O5 W5 O3 85.4(4) . . ?
O5 W5 O19 82.7(4) . . ?
O5 W5 O28 156.4(4) . . ?
O6 W5 O3 172.4(4) . . ?
O6 W5 O5 101.6(5) . . ?
O6 W5 O18 103.4(5) . . ?
O6 W5 O19 100.4(5) . . ?
O6 W5 O28 99.6(5) . . ?
O18 W5 O3 73.2(4) . . ?
O18 W5 O5 93.1(4) . . ?
O18 W5 O19 156.2(4) . . ?
O18 W5 O28 91.9(4) . . ?
O19 W5 O3 83.0(3) . . ?
O28 W5 O3 74.0(4) . . ?
O28 W5 O19 83.4(4) . . ?
O2 W6 O13 75.3(4) . . ?
O2 W6 O29 81.2(4) . . ?
O24 W6 O2 157.9(4) . . ?
O24 W6 O13 84.5(4) . . ?
O24 W6 O29 84.2(4) . . ?
O29 W6 O13 72.1(4) . . ?
O30 W6 O2 97.0(5) . . ?
O30 W6 O13 165.5(4) . . ?
O30 W6 O24 100.7(5) . . ?
O30 W6 O29 94.7(5) . . ?
O30 W6 O35 105.5(5) . . ?
O35 W6 O2 94.9(4) . . ?
O35 W6 O13 87.6(4) . . ?
O35 W6 O24 93.1(4) . . ?
O35 W6 O29 159.7(4) . . ?
O2 W7 O13 71.7(4) . . ?
O16 W7 O2 102.9(5) . . ?
O16 W7 O13 169.6(4) . . ?
O16 W7 O17 97.4(5) . . ?
O16 W7 O33 99.3(5) . 3_666 ?
O16 W7 O36 105.6(5) . . ?
O17 W7 O2 90.7(4) . . ?
O17 W7 O13 74.1(4) . . ?
O17 W7 O36 88.2(4) . . ?
O33 W7 O2 89.0(4) 3_666 . ?
O33 W7 O13 89.6(4) 3_666 . ?
O33 W7 O17 162.9(4) 3_666 . ?
O33 W7 O36 84.0(4) 3_666 . ?
O36 W7 O2 151.4(4) . . ?
O36 W7 O13 80.5(4) . . ?
O10 W8 O23 72.3(4) . . ?
O19 W8 O10 158.8(4) . . ?
O19 W8 O23 86.7(4) . . ?
O19 W8 O31 91.1(4) . . ?
O19 W8 O40 90.4(4) . . ?
O31 W8 O10 89.7(4) . . ?
O31 W8 O23 86.0(4) . . ?
O31 W8 O40 158.2(4) . . ?
O40 W8 O10 81.2(4) . . ?
O40 W8 O23 72.4(4) . . ?
O41 W8 O10 96.2(5) . . ?
O41 W8 O19 104.2(5) . . ?
O41 W8 O23 165.6(4) . . ?
O41 W8 O31 102.9(5) . . ?
O41 W8 O40 97.8(5) . . ?
O5 W9 O13 85.4(4) . . ?
O5 W9 O17 157.4(4) . . ?
O5 W9 O31 82.8(4) . . ?
O17 W9 O13 74.4(4) . . ?
O17 W9 O31 84.9(4) . . ?
O29 W9 O5 92.1(4) . . ?
O29 W9 O13 73.3(4) . . ?
O29 W9 O17 91.6(4) . . ?
O29 W9 O31 156.3(4) . . ?
O31 W9 O13 83.2(4) . . ?
O42 W9 O5 101.3(5) . . ?
O42 W9 O13 172.2(5) . . ?
O42 W9 O17 99.7(5) . . ?
O42 W9 O29 102.2(5) . . ?
O42 W9 O31 101.6(5) . . ?
O1 W10 O4 84.2(4) . . ?
O1 W10 O8 166.1(4) . . ?
O1 W10 O27 87.0(4) . . ?
O8 W10 O4 82.9(3) . . ?
O8 W10 O27 85.9(4) . . ?
O25 W10 O1 89.0(4) . . ?
O25 W10 O4 82.8(4) . . ?
O25 W10 O8 94.6(4) . . ?
O25 W10 O27 164.0(4) . . ?
O27 W10 O4 81.4(3) . . ?
O34 W10 O1 94.9(4) . . ?
O34 W10 O4 176.2(4) . . ?
O34 W10 O8 97.6(4) . . ?
O34 W10 O25 100.9(4) . . ?
O34 W10 O27 94.9(4) . . ?
O7 W11 O15 81.9(4) . . ?
O8 W11 O7 85.2(4) . . ?
O8 W11 O15 83.3(4) . . ?
O8 W11 O33 165.7(4) . . ?
O11 W11 O7 164.0(4) . . ?
O11 W11 O8 96.8(4) . . ?
O11 W11 O15 82.5(4) . . ?
O11 W11 O33 89.2(4) . . ?
O33 W11 O7 85.5(4) . . ?
O33 W11 O15 84.7(4) . . ?
O38 W11 O7 95.2(4) . . ?
O38 W11 O8 96.7(4) . . ?
O38 W11 O11 100.3(4) . . ?
O38 W11 O15 177.2(4) . . ?
O38 W11 O33 95.0(4) . . ?
O14 Nd1 O38 108.6(3) . 3_666 ?
O14 Nd1 O1W 127.4(3) . . ?
O14 Nd1 O3W 139.3(4) . . ?
O14 Nd1 O4W 138.1(4) . . ?
O34 Nd1 O14 71.5(3) . . ?
O34 Nd1 O38 65.7(3) . 3_666 ?
O34 Nd1 O1W 125.6(3) . . ?
O34 Nd1 O3W 70.9(4) . . ?
O34 Nd1 O4W 136.2(3) . . ?
O35 Nd1 O14 68.3(3) . . ?
O35 Nd1 O34 106.4(3) . . ?
O35 Nd1 O37 73.9(3) . 3_766 ?
O35 Nd1 O38 72.6(3) . 3_666 ?
O35 Nd1 O1W 127.9(3) . . ?
O35 Nd1 O3W 138.2(4) . . ?
O35 Nd1 O4W 72.8(3) . . ?
O37 Nd1 O14 71.7(3) 3_766 . ?
O37 Nd1 O34 139.9(3) 3_766 . ?
O37 Nd1 O38 143.3(3) 3_766 3_666 ?
O37 Nd1 O1W 68.5(3) 3_766 . ?
O37 Nd1 O3W 135.6(4) 3_766 . ?
O37 Nd1 O4W 83.2(3) 3_766 . ?
O38 Nd1 O3W 68.6(4) 3_666 . ?
O1W Nd1 O38 123.9(3) . 3_666 ?
O1W Nd1 O3W 67.1(4) . . ?
O2W Nd1 O14 72.2(4) . . ?
O2W Nd1 O34 71.7(4) . . ?
O2W Nd1 O35 138.5(4) . . ?
O2W Nd1 O37 82.2(4) . 3_766 ?
O2W Nd1 O38 133.9(4) . 3_666 ?
O2W Nd1 O1W 69.7(4) . . ?
O2W Nd1 O3W 81.8(4) . . ?
O2W Nd1 O4W 137.8(4) . . ?
O4W Nd1 O38 72.9(3) . 3_666 ?
O4W Nd1 O1W 68.1(4) . . ?
O4W Nd1 O3W 81.5(4) . . ?
O32 Nd2 O5W 71.9(4) 2_655 . ?
O32 Nd2 O6W 107.0(5) 2_655 . ?
O32 Nd2 O7W 77.1(5) 2_655 . ?
O32 Nd2 O8W 144.8(5) 2_655 . ?
O32 Nd2 O9W 76.1(5) 2_655 . ?
O32 Nd2 O11W 73.6(6) 2_655 . ?
O39 Nd2 O32 138.6(4) . 2_655 ?
O39 Nd2 O5W 72.6(4) . . ?
O39 Nd2 O6W 80.5(5) . . ?
O39 Nd2 O7W 125.4(5) . . ?
O39 Nd2 O8W 76.2(5) . . ?
O39 Nd2 O9W 139.5(5) . . ?
O39 Nd2 O11W 76.0(6) . . ?
O5W Nd2 O6W 71.2(5) . . ?
O5W Nd2 O9W 115.2(5) . . ?
O5W Nd2 O11W 72.3(6) . . ?
O6W Nd2 O11W 141.1(7) . . ?
O7W Nd2 O5W 144.2(5) . . ?
O7W Nd2 O6W 136.7(5) . . ?
O7W Nd2 O9W 73.0(6) . . ?
O7W Nd2 O11W 82.1(7) . . ?
O8W Nd2 O5W 139.9(5) . . ?
O8W Nd2 O6W 79.4(6) . . ?
O8W Nd2 O7W 75.4(6) . . ?
O8W Nd2 O9W 75.1(5) . . ?
O8W Nd2 O11W 123.2(7) . . ?
O9W Nd2 O6W 66.7(5) . . ?
O9W Nd2 O11W 144.3(6) . . ?
O10W Nd2 O32 87.7(8) . 2_655 ?
O10W Nd2 O39 74.5(8) . . ?
O10W Nd2 O5W 94.2(9) . . ?
O10W Nd2 O6W 154.0(9) . . ?
O10W Nd2 O7W 66.7(9) . . ?
O10W Nd2 O8W 101.1(9) . . ?
O10W Nd2 O9W 139.0(9) . . ?
O13 As1 O3 99.6(4) . . ?
O13 As1 O23 95.4(4) . . ?
O23 As1 O3 95.9(4) . . ?
O15 P1 O27 110.4(5) . . ?
O15 P1 C1 104.3(6) . . ?
O27 P1 C1 107.3(6) . . ?
O39 P1 O15 112.9(6) . . ?
O39 P1 O27 111.2(6) . . ?
O39 P1 C1 110.3(7) . . ?
O4 P2 O7 110.1(5) . . ?
O4 P2 C1 104.4(6) . . ?
O7 P2 C1 105.3(6) . . ?
O32 P2 O4 113.7(6) . . ?
O32 P2 O7 111.0(6) . . ?
O32 P2 C1 111.7(7) . . ?
W10 O1 W2 149.4(5) . . ?
W7 O2 W6 120.7(5) . . ?
W4 O3 W2 92.3(3) . . ?
W4 O3 W5 95.4(3) . . ?
W5 O3 W2 88.9(3) . . ?
As1 O3 W2 122.5(4) . . ?
As1 O3 W4 113.8(4) . . ?
As1 O3 W5 134.1(5) . . ?
P2 O4 W10 131.2(5) . . ?
W9 O5 W5 158.2(6) . . ?
P2 O7 W11 134.0(6) . . ?
W11 O8 W10 152.3(5) . . ?
W3 O10 W8 120.1(5) . . ?
W11 O11 W3 145.0(5) . 3_666 ?
W2 O12 W4 121.7(4) . . ?
W6 O13 W7 92.0(3) . . ?
W6 O13 W9 94.7(3) . . ?
W9 O13 W7 88.2(3) . . ?
As1 O13 W6 114.3(4) . . ?
As1 O13 W7 123.9(4) . . ?
As1 O13 W9 133.6(5) . . ?
W4 O14 Nd1 158.1(5) . . ?
P1 O15 W11 130.3(6) . . ?
W7 O17 W9 122.8(5) . . ?
W5 O18 W4 119.8(5) . . ?
W8 O19 W5 148.0(6) . . ?
W1 O22 W3 120.9(5) . . ?
W3 O23 W1 91.8(3) . . ?
W8 O23 W1 93.0(3) . . ?
W8 O23 W3 93.8(3) . . ?
As1 O23 W1 115.9(4) . . ?
As1 O23 W3 116.5(4) . . ?
As1 O23 W8 135.7(5) . . ?
W4 O24 W6 143.2(5) . . ?
W10 O25 W1 146.1(5) . . ?
W1 O26 W2 154.9(5) . . ?
P1 O27 W10 133.8(5) . . ?
W2 O28 W5 123.8(5) . . ?
W9 O29 W6 119.9(5) . . ?
W8 O31 W9 148.8(6) . . ?
P2 O32 Nd2 152.7(6) . 2_645 ?
W7 O33 W11 149.4(6) 3_666 . ?
W10 O34 Nd1 171.5(5) . . ?
W6 O35 Nd1 159.9(5) . . ?
W3 O36 W7 155.6(6) . . ?
W4 O37 Nd1 156.4(5) . 3_766 ?
W11 O38 Nd1 168.6(5) . 3_666 ?
P1 O39 Nd2 166.2(7) . . ?
W1 O40 W8 121.0(5) . . ?
C1 O43 H43 109.5 . . ?
P1 C1 P2 110.0(8) . . ?
O43 C1 P1 107.1(10) . . ?
O43 C1 P2 108.6(10) . . ?
O43 C1 C2 111.2(13) . . ?
C2 C1 P1 110.2(11) . . ?
C2 C1 P2 109.7(11) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
