#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:45:21 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/21/7042144.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7042144
loop_
_publ_author_name
'Peng, Qingpo'
'Li, Shujun'
'Wang, Ruoya'
'Liu, Shuxia'
'Xie, Linhua'
'Zhai, Jianxin'
'Zhang, Jie'
'Zhao, Qianyi'
'Chen, Xuenian'
_publ_section_title
;
 Lanthanide derivatives of Ta/W mixed-addendum POMs as proton-conducting
 materials.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4157
_journal_page_last               4160
_journal_paper_doi               10.1039/c7dt00091j
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'H78 Nd3 O101 P2 Ta3 W15'
_chemical_formula_weight         5489.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-11 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.1719(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.2865(8)
_cell_length_b                   18.8099(11)
_cell_length_c                   16.7573(9)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.64
_cell_volume                     4253.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1024
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54143
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         1.509
_exptl_absorpt_coefficient_mu    25.996
_exptl_absorpt_correction_T_max  0.4228
_exptl_absorpt_correction_T_min  0.1217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS 2016/2 (Bruker, 2016) was used for absorption correction. R(int) was 0.1758 before and 0.0940 after correction. The Ratio of minimum to maximum transmission is 0.28. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    4.287
_exptl_crystal_description       plate
_exptl_crystal_F_000             4850
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         4.261
_refine_diff_density_min         -4.856
_refine_diff_density_rms         0.876
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7813
_refine_ls_number_restraints     441
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0581
_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)+(0.1306P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1990
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6392
_reflns_number_total             7813
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00091j2.cif
_cod_data_source_block           111444
_cod_depositor_comments
'Adding full bibliography for 7042142--7042145.cif.'
_cod_database_code               7042144
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.122
_shelx_estimated_absorpt_t_max   0.423
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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
Nd1 Nd 0.69557(7) 0.48715(5) 0.20629(7) 0.0281(3) Uani 1 1 d D U .
Nd2 Nd 0.19615(10) 0.7500 0.30641(10) 0.0305(3) Uani 1 2 d S TU P
O1 O 0.77139(2) 0.46848(2) 0.36056(2) 0.124(11) Uani 1 1 d . U .
H1A H 0.7391 0.4959 0.3842 0.186 Uiso 1 1 d R U .
H1B H 0.8340 0.4793 0.3793 0.186 Uiso 1 1 d R U .
O2 O 0.81837(2) 0.68272(2) 0.77804(2) 0.028(3) Uani 1 1 d R U .
O3 O 0.67594(2) 0.75000(2) 0.44896(2) 0.025(4) Uani 1 2 d R TU P
O4 O 0.70122(2) 0.68317(2) 0.58215(2) 0.021(2) Uani 1 1 d R U .
O5 O 0.23738(2) 0.67837(2) 0.43638(2) 0.089(7) Uani 1 1 d R U .
H5A H 0.2858 0.6984 0.4759 0.134 Uiso 1 1 d R U .
H5B H 0.2553 0.6360 0.4263 0.134 Uiso 1 1 d R U .
O5W O -0.00898(2) 0.50969(2) 0.36803(2) 0.121(10) Uani 1 1 d R U .
O010 O 0.96772(2) 0.81961(2) 1.03008(2) 0.031(3) Uani 1 1 d R U .
O011 O 0.78500(2) 0.55943(2) 0.67631(2) 0.023(2) Uani 1 1 d R U .
O012 O 0.86056(2) 0.59616(2) 0.55996(2) 0.029(3) Uani 1 1 d R U .
O013 O 0.72419(2) 0.43062(2) 0.07682(2) 0.030(3) Uani 1 1 d R U .
H01A H 0.7436 0.3869 0.0887 0.045 Uiso 1 1 d R U .
H01B H 0.7691 0.4541 0.0631 0.045 Uiso 1 1 d R U .
O014 O 0.53936(2) 0.75000(2) 0.62027(2) 0.028(4) Uani 1 2 d R TU P
O015 O 0.78064(2) 0.68257(2) 0.93176(2) 0.035(3) Uani 1 1 d R U .
O016 O 0.59606(2) 0.62354(2) 0.86241(2) 0.052(4) Uani 1 1 d R U .
O017 O 0.43486(2) 0.62021(2) 0.59507(2) 0.032(3) Uani 1 1 d R U .
O018 O 0.75998(2) 0.56771(2) 0.83031(2) 0.037(3) Uani 1 1 d R U .
O019 O 0.74148(2) 0.47371(2) 0.53793(2) 0.039(3) Uani 1 1 d R U .
O3W O 0.55635(2) 0.25000(2) 0.93480(2) 0.075(8) Uani 1 2 d R TU P
O01B O 0.68160(2) 0.59739(2) 0.26578(2) 0.032(3) Uani 1 1 d DR U .
H01C H 0.7083 0.6247 0.2249 0.048 Uiso 1 1 d DR U .
O7W O 0.32634(2) 0.75000(2) 0.90077(2) 0.039(5) Uani 1 2 d R TU P
O4W O 0.65139(2) 0.46837(2) 0.91328(2) 0.056(4) Uani 1 1 d R U .
O2W O 0.61103(2) 0.34209(2) 0.82752(2) 0.049(4) Uani 1 1 d R U .
O00F O 1.11644(2) 0.75000(2) 1.00371(2) 0.023(4) Uani 1 2 d R TU P
O01F O 0.82978(2) 0.75000(2) 1.08873(2) 0.039(5) Uani 1 2 d R TU P
O00G O 0.62132(2) 0.36267(2) 0.18777(2) 0.032(3) Uani 1 1 d R U .
H00A H 0.6389 0.3397 0.1499 0.048 Uiso 1 1 d R U .
H00B H 0.5570 0.3661 0.1714 0.048 Uiso 1 1 d R U .
O01G O 0.97254(2) 0.59871(2) 0.75054(2) 0.025(3) Uani 1 1 d R U .
O00H O 1.10317(2) 0.66610(2) 0.87398(2) 0.026(3) Uani 1 1 d R U .
O6W O 0.86448(2) 0.95500(2) 0.04660(2) 0.045(4) Uani 1 1 d R U .
O00I O 1.01955(2) 0.67167(2) 0.63380(2) 0.028(3) Uani 1 1 d R U .
O01I O 1.00992(2) 0.60288(2) 0.48823(2) 0.041(3) Uani 1 1 d R U .
O00J O 0.69928(2) 0.75000(2) 0.29602(2) 0.026(4) Uani 1 2 d R TU P
O01J O 0.06128(2) 0.67627(2) 0.21092(2) 0.054(4) Uani 1 1 d R U .
H01D H 0.0602 0.6349 0.2338 0.081 Uiso 1 1 d R U .
H01E H 0.0720 0.6707 0.1631 0.081 Uiso 1 1 d R U .
O00K O 0.98724(2) 0.75000(2) 0.49715(2) 0.028(4) Uani 1 2 d R TU P
O01K O 0.53476(2) 0.50208(2) 0.09560(2) 0.095(8) Uani 1 1 d R U .
H01F H 0.5222 0.4645 0.0636 0.143 Uiso 1 1 d R U .
H01G H 0.5365 0.5393 0.0653 0.143 Uiso 1 1 d R U .
O00L O 0.50575(2) 0.67922(2) 0.47762(2) 0.022(2) Uani 1 1 d R U .
O01L O 1.16752(2) 0.60107(2) 0.74913(2) 0.035(3) Uani 1 1 d R U .
O00M O 0.23544(2) 0.75000(2) 0.17099(2) 0.032(4) Uani 1 2 d R TU P
H00C H 0.1961 0.7204 0.1357 0.048 Uiso 0.5 1 d R U P
H00D H 0.2966 0.7370 0.1808 0.048 Uiso 0.5 1 d R U P
O01M O 0.55919(2) 0.47599(2) 0.26673(2) 0.068(6) Uani 1 1 d R U .
H01H H 0.5052 0.4630 0.2273 0.102 Uiso 1 1 d R U .
H01I H 0.5499 0.5170 0.2869 0.102 Uiso 1 1 d R U .
O00N O 0.62009(2) 0.63927(2) 0.70851(2) 0.031(3) Uani 1 1 d R U .
O01N O 0.84194(2) 0.75000(2) 0.55696(2) 0.020(3) Uani 1 2 d R TU P
O00O O 0.60308(2) 0.56720(2) 0.56732(2) 0.030(3) Uani 1 1 d R U .
O01O O 0.65428(2) 0.75000(2) 0.80910(2) 0.039(5) Uani 1 2 d R TU P
O00P O 0.82887(2) 0.66273(2) 0.41790(2) 0.028(3) Uani 1 1 d R U .
O01P O 0.68657(2) 0.57795(2) 0.08919(2) 0.110(9) Uani 1 1 d R U .
H01J H 0.6344 0.6044 0.0812 0.165 Uiso 1 1 d R U .
H01K H 0.6829 0.5564 0.0423 0.165 Uiso 1 1 d R U .
O00Q O 1.14664(2) 0.75000(2) 0.76271(2) 0.024(4) Uani 1 2 d R TU P
O01Q O 0.95993(2) 0.75000(2) 0.75181(2) 0.016(3) Uani 1 2 d R TU P
O1W O 0.61254(2) 0.25000(2) 0.29687(2) 0.031(4) Uani 1 2 d R TU P
O01R O 0.85817(2) 0.53579(2) 0.21415(2) 0.081(6) Uani 1 1 d R U .
H01L H 0.8489 0.5741 0.1834 0.122 Uiso 1 1 d R U .
H01M H 0.8913 0.5049 0.1954 0.122 Uiso 1 1 d R U .
O00S O 0.36848(2) 0.75000(2) 0.33142(2) 0.027(4) Uani 1 2 d R TU P
O00T O 1.13655(2) 0.60242(2) 1.03161(2) 0.031(3) Uani 1 1 d R U .
O01T O 0.94216(2) 0.75000(2) 0.89348(2) 0.021(3) Uani 1 2 d R TU P
O00U O 0.68419(2) 0.59472(2) 0.44517(2) 0.025(3) Uani 1 1 d R U .
O00V O 0.54345(2) 0.67569(2) 0.32694(2) 0.018(2) Uani 1 1 d R U .
O00W O 0.95368(2) 0.59744(2) 0.89885(2) 0.027(3) Uani 1 1 d R U .
O00X O 0.90066(2) 0.47296(2) 0.80502(2) 0.053(5) Uani 1 1 d R U .
O8W O 0.43614(2) 0.55224(2) 0.34896(2) 0.036(3) Uani 1 1 d R U .
O00Z O 0.24949(2) 0.87618(2) 0.28423(2) 0.050(4) Uani 1 1 d R U .
H00E H 0.3124 0.8762 0.2905 0.076 Uiso 1 1 d R U .
H00F H 0.2385 0.9047 0.3211 0.076 Uiso 1 1 d R U .
P1 P 0.73164(2) 0.75000(2) 0.54561(2) 0.0179(12) Uani 1 2 d R TU P
P2 P 0.88091(2) 0.75000(2) 0.79583(2) 0.0192(12) Uani 1 2 d R TU P
Ta1 Ta 0.68295(2) 0.65954(2) 0.34772(2) 0.0236(2) Uani 1 1 d DR U .
Ta2 Ta 0.49751(2) 0.75000(2) 0.38591(2) 0.0205(2) Uani 1 2 d R TU P
W1 W 0.93303(2) 0.66040(2) 0.51526(2) 0.0278(2) Uani 1 1 d R U .
W2 W 0.73170(2) 0.56337(2) 0.55404(2) 0.0245(2) Uani 1 1 d R U .
W3 W 0.54473(2) 0.65262(2) 0.58972(2) 0.0236(2) Uani 1 1 d R U .
W4 W 0.68492(2) 0.65205(2) 0.82293(2) 0.0326(2) Uani 1 1 d R U .
W5 W 0.86952(2) 0.56268(2) 0.78874(2) 0.0291(2) Uani 1 1 d R U .
W6 W 1.07332(2) 0.66163(2) 0.74885(2) 0.0230(2) Uani 1 1 d R U .
W7 W 1.05325(2) 0.65904(2) 0.96434(2) 0.0224(2) Uani 1 1 d R U .
W8 W 0.86397(2) 0.75000(2) 0.99927(2) 0.0268(3) Uani 1 2 d R TU P
O10W O 0.36010(2) 0.27814(2) 0.88355(2) 0.050(8) Uani 0.5 1 d R U P
O9W O 0.79087(2) 0.25000(2) 0.43006(2) 0.041(9) Uani 0.5 2 d R TU P
O1B O 0.06500(2) 0.71895(2) 0.36031(2) 0.076(12) Uani 0.5 1 d R U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O01B Nd1 O01K 91.8 . .
O01B Nd1 O01R 81.9 . .
O01K Nd1 O01R 129.2 . .
O01B Nd1 O1 75.53(3) . .
O01K Nd1 O1 141.84(4) . .
O01R Nd1 O1 85.14(3) . .
O01B Nd1 O01M 73.3 . .
O01K Nd1 O01M 69.6 . .
O01R Nd1 O01M 149.7 . .
O1 Nd1 O01M 72.25(3) . .
O01B Nd1 O01L 129.3 . 3_766
O01K Nd1 O01L 138.9 . 3_766
O01R Nd1 O01L 66.2 . 3_766
O1 Nd1 O01L 63.94(3) . 3_766
O01M Nd1 O01L 117.8 . 3_766
O01B Nd1 O00G 141.0 . .
O01K Nd1 O00G 76.3 . .
O01R Nd1 O00G 134.2 . .
O1 Nd1 O00G 91.07(3) . .
O01M Nd1 O00G 67.7 . .
O01L Nd1 O00G 71.2 3_766 .
O01B Nd1 O013 142.0 . .
O01K Nd1 O013 77.1 . .
O01R Nd1 O013 77.9 . .
O1 Nd1 O013 133.38(4) . .
O01M Nd1 O013 132.4 . .
O01L Nd1 O013 69.5 3_766 .
O00G Nd1 O013 72.0 . .
O01B Nd1 O01P 75.3 . .
O01K Nd1 O01P 63.0 . .
O01R Nd1 O01P 66.6 . .
O1 Nd1 O01P 141.72(4) . .
O01M Nd1 O01P 121.2 . .
O01L Nd1 O01P 120.6 3_766 .
O00G Nd1 O01P 127.1 . .
O013 Nd1 O01P 67.2 . .
O00S Nd2 O1B 146.14(6) . .
O00S Nd2 O1B 146.14(6) . 4_575
O1B Nd2 O1B 28.1 . 4_575
O00S Nd2 O5 84.9 . .
O1B Nd2 O5 61.6 . .
O1B Nd2 O5 77.9 4_575 .
O00S Nd2 O5 84.9 . 4_575
O1B Nd2 O5 77.9 . 4_575
O1B Nd2 O5 61.6 4_575 4_575
O5 Nd2 O5 66.3 . 4_575
O00S Nd2 O01J 131.2 . .
O1B Nd2 O01J 64.6 . .
O1B Nd2 O01J 80.9 4_575 .
O5 Nd2 O01J 100.0 . .
O5 Nd2 O01J 141.70(6) 4_575 .
O00S Nd2 O01J 131.2 . 4_575
O1B Nd2 O01J 80.9 . 4_575
O1B Nd2 O01J 64.6 4_575 4_575
O5 Nd2 O01J 141.70(6) . 4_575
O5 Nd2 O01J 100.0 4_575 4_575
O01J Nd2 O01J 67.9 . 4_575
O00S Nd2 O00M 68.3 . .
O1B Nd2 O00M 140.62(6) . .
O1B Nd2 O00M 140.62(6) 4_575 .
O5 Nd2 O00M 137.7 . .
O5 Nd2 O00M 137.7 4_575 .
O01J Nd2 O00M 76.9 . .
O01J Nd2 O00M 76.9 4_575 .
O00S Nd2 O00Z 71.5 . 4_575
O1B Nd2 O00Z 97.8 . 4_575
O1B Nd2 O00Z 125.9 4_575 4_575
O5 Nd2 O00Z 67.9 . 4_575
O5 Nd2 O00Z 129.82(6) 4_575 4_575
O01J Nd2 O00Z 66.0 . 4_575
O01J Nd2 O00Z 129.03(6) 4_575 4_575
O00M Nd2 O00Z 72.7 . 4_575
O00S Nd2 O00Z 71.5 . .
O1B Nd2 O00Z 125.9 . .
O1B Nd2 O00Z 97.8 4_575 .
O5 Nd2 O00Z 129.81(6) . .
O5 Nd2 O00Z 67.9 4_575 .
O01J Nd2 O00Z 129.03(6) . .
O01J Nd2 O00Z 66.0 4_575 .
O00M Nd2 O00Z 72.7 . .
O00Z Nd2 O00Z 136.32(6) 4_575 .
P2 O2 W4 129.1 . .
P2 O2 W5 129.3 . .
W4 O2 W5 90.2 . .
P1 O3 Ta2 124.2 . .
P1 O3 Ta1 127.2 . 4_575
Ta2 O3 Ta1 88.5 . 4_575
P1 O3 Ta1 127.2 . .
Ta2 O3 Ta1 88.5 . .
Ta1 O3 Ta1 89.0 4_575 .
P1 O4 W3 128.7 . .
P1 O4 W2 127.5 . .
W3 O4 W2 91.1 . .
W8 O010 W7 124.4 . 4_575
W5 O011 W2 163.8 . .
W1 O012 W2 145.6 . .
W3 O014 W3 147.0 . 4_575
W8 O015 W4 151.3 . .
W4 O018 W5 122.0 . .
Ta1 O01B Nd1 157.1 . .
W7 O00F W7 123.1 4_575 .
W6 O01G W5 155.5 . .
W7 O00H W6 146.7 . .
W6 O00I W1 162.3 . .
Ta1 O00J Ta1 120.7 . 4_575
W1 O00K W1 122.7 4_575 .
W3 O00L Ta2 151.9 . .
W6 O01L Nd1 163.2 . 3_766
W4 O00N W3 164.7 . .
P1 O01N W1 127.5 . .
P1 O01N W1 127.5 . 4_575
W1 O01N W1 90.6 . 4_575
W3 O00O W2 123.5 . .
W4 O01O W4 154.2 . 4_575
W1 O00P Ta1 154.7 . .
W6 O00Q W6 118.2 4_575 .
P2 O01Q W6 129.4 . .
P2 O01Q W6 129.4 . 4_575
W6 O01Q W6 90.9 . 4_575
Ta2 O00S Nd2 160.5 . .
P2 O01T W7 124.8 . 4_575
P2 O01T W7 124.8 . .
W7 O01T W7 92.4 4_575 .
P2 O01T W8 122.3 . .
W7 O01T W8 91.6 4_575 .
W7 O01T W8 91.6 . .
W2 O00U Ta1 154.1 . .
Ta1 O00V Ta2 121.4 . .
W7 O00W W5 150.3 . .
O4 P1 O4 111.3 . 4_575
O4 P1 O01N 111.7 . .
O4 P1 O01N 111.7 4_575 .
O4 P1 O3 107.7 . .
O4 P1 O3 107.7 4_575 .
O01N P1 O3 106.6 . .
O2 P2 O2 112.6 . 4_575
O2 P2 O01Q 112.5 . .
O2 P2 O01Q 112.5 4_575 .
O2 P2 O01T 107.0 . .
O2 P2 O01T 107.0 4_575 .
O01Q P2 O01T 104.6 . .
O01B Ta1 O00V 102.3 . .
O01B Ta1 O00J 101.5 . .
O00V Ta1 O00J 92.8 . .
O01B Ta1 O00P 102.3 . .
O00V Ta1 O00P 154.5 . .
O00J Ta1 O00P 89.0 . .
O01B Ta1 O00U 102.6 . .
O00V Ta1 O00U 88.6 . .
O00J Ta1 O00U 154.9 . .
O00P Ta1 O00U 79.4 . .
O01B Ta1 O3 175.1 . .
O00V Ta1 O3 74.9 . .
O00J Ta1 O3 74.8 . .
O00P Ta1 O3 81.1 . .
O00U Ta1 O3 81.4 . .
O00S Ta2 O00V 101.9 . .
O00S Ta2 O00V 101.9 . 4_575
O00V Ta2 O00V 91.8 . 4_575
O00S Ta2 O00L 100.6 . 4_575
O00V Ta2 O00L 157.0 . 4_575
O00V Ta2 O00L 88.1 4_575 4_575
O00S Ta2 O00L 100.6 . .
O00V Ta2 O00L 88.1 . .
O00V Ta2 O00L 157.0 4_575 .
O00L Ta2 O00L 83.1 4_575 .
O00S Ta2 O3 175.2 . .
O00V Ta2 O3 74.9 . .
O00V Ta2 O3 74.9 4_575 .
O00L Ta2 O3 82.9 4_575 .
O00L Ta2 O3 82.9 . .
O01I W1 O00P 100.7 . .
O01I W1 O012 100.6 . .
O00P W1 O012 88.7 . .
O01I W1 O00K 100.7 . .
O00P W1 O00K 95.2 . .
O012 W1 O00K 157.2 . .
O01I W1 O00I 95.2 . .
O00P W1 O00I 163.7 . .
O012 W1 O00I 85.1 . .
O00K W1 O00I 85.0 . .
O01I W1 O01N 173.2 . .
O00P W1 O01N 83.1 . .
O012 W1 O01N 85.0 . .
O00K W1 O01N 73.2 . .
O00I W1 O01N 81.4 . .
O019 W2 O00U 100.5 . .
O019 W2 O012 101.4 . .
O00U W2 O012 89.0 . .
O019 W2 O00O 100.6 . .
O00U W2 O00O 92.7 . .
O012 W2 O00O 157.2 . .
O019 W2 O011 96.0 . .
O00U W2 O011 163.3 . .
O012 W2 O011 85.4 . .
O00O W2 O011 86.4 . .
O019 W2 O4 172.8 . .
O00U W2 O4 81.9 . .
O012 W2 O4 85.4 . .
O00O W2 O4 72.3 . .
O011 W2 O4 82.0 . .
O017 W3 O00L 100.0 . .
O017 W3 O00O 100.3 . .
O00L W3 O00O 91.9 . .
O017 W3 O014 102.1 . .
O00L W3 O014 89.3 . .
O00O W3 O014 157.1 . .
O017 W3 O00N 96.3 . .
O00L W3 O00N 163.5 . .
O00O W3 O00N 87.8 . .
O014 W3 O00N 84.7 . .
O017 W3 O4 173.3 . .
O00L W3 O4 81.6 . .
O00O W3 O4 73.1 . .
O014 W3 O4 84.4 . .
O00N W3 O4 82.5 . .
O016 W4 O00N 100.3 . .
O016 W4 O01O 100.5 . .
O00N W4 O01O 89.0 . .
O016 W4 O018 100.9 . .
O00N W4 O018 92.2 . .
O01O W4 O018 157.9 . .
O016 W4 O015 96.4 . .
O00N W4 O015 162.8 . .
O01O W4 O015 83.8 . .
O018 W4 O015 88.7 . .
O016 W4 O2 174.0 . .
O00N W4 O2 83.2 . .
O01O W4 O2 84.3 . .
O018 W4 O2 74.0 . .
O015 W4 O2 80.5 . .
O00X W5 O011 99.9 . .
O00X W5 O01G 102.2 . .
O011 W5 O01G 89.3 . .
O00X W5 O018 100.8 . .
O011 W5 O018 91.9 . .
O01G W5 O018 156.4 . .
O00X W5 O00W 97.5 . .
O011 W5 O00W 162.3 . .
O01G W5 O00W 84.0 . .
O018 W5 O00W 87.9 . .
O00X W5 O2 173.6 . .
O011 W5 O2 82.8 . .
O01G W5 O2 83.6 . .
O018 W5 O2 73.2 . .
O00W W5 O2 80.3 . .
O01L W6 O00I 97.2 . .
O01L W6 O01G 100.5 . .
O00I W6 O01G 91.3 . .
O01L W6 O00Q 99.9 . .
O00I W6 O00Q 93.5 . .
O01G W6 O00Q 158.3 . .
O01L W6 O00H 97.2 . .
O00I W6 O00H 165.6 . .
O01G W6 O00H 84.9 . .
O00Q W6 O00H 85.3 . .
O01L W6 O01Q 174.7 . .
O00I W6 O01Q 84.0 . .
O01G W6 O01Q 84.7 . .
O00Q W6 O01Q 74.8 . .
O00H W6 O01Q 81.8 . .
O00T W7 O00H 102.0 . .
O00T W7 O00W 103.3 . .
O00H W7 O00W 89.3 . .
O00T W7 O010 100.7 . 4_575
O00H W7 O010 157.1 . 4_575
O00W W7 O010 87.8 . 4_575
O00T W7 O00F 100.3 . .
O00H W7 O00F 87.4 . .
O00W W7 O00F 156.4 . .
O010 W7 O00F 86.2 4_575 .
O00T W7 O01T 169.6 . .
O00H W7 O01T 85.1 . .
O00W W7 O01T 84.2 . .
O010 W7 O01T 72.0 4_575 .
O00F W7 O01T 72.2 . .
O01F W8 O015 102.9 . 4_575
O01F W8 O015 102.9 . .
O015 W8 O015 86.6 4_575 .
O01F W8 O010 100.4 . 4_575
O015 W8 O010 156.7 4_575 4_575
O015 W8 O010 89.0 . 4_575
O01F W8 O010 100.4 . .
O015 W8 O010 89.0 4_575 .
O015 W8 O010 156.7 . .
O010 W8 O010 86.2 4_575 .
O01F W8 O01T 169.3 . .
O015 W8 O01T 84.8 4_575 .
O015 W8 O01T 84.8 . .
O010 W8 O01T 72.0 4_575 .
O010 W8 O01T 72.0 . .
O1B O1B Nd2 75.9 4_575 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O01B 2.3377 .
Nd1 O01K 2.4492(11) .
Nd1 O01R 2.4596 .
Nd1 O1 2.4780(12) .
Nd1 O01M 2.4825 .
Nd1 O01L 2.4854 3_766
Nd1 O00G 2.5470 .
Nd1 O013 2.5665(10) .
Nd1 O01P 2.5726(11) .
Nd2 O00S 2.3577(14) .
Nd2 O1B 2.4041(14) .
Nd2 O1B 2.4041(14) 4_575
Nd2 O5 2.4624(13) .
Nd2 O5 2.4625(13) 4_575
Nd2 O01J 2.4842(12) .
Nd2 O01J 2.4843(12) 4_575
Nd2 O00M 2.5101(15) .
Nd2 O00Z 2.5568 4_575
Nd2 O00Z 2.5569 .
O2 P2 1.5211 .
O2 W4 2.3400 .
O2 W5 2.3618 .
O3 P1 1.5523 .
O3 Ta2 2.4177 .
O3 Ta1 2.4280 4_575
O3 Ta1 2.4280 .
O4 P1 1.5228 .
O4 W3 2.3518 .
O4 W2 2.3715 .
O010 W8 1.9171 .
O010 W7 1.9371 4_575
O011 W5 1.8754 .
O011 W2 1.9387 .
O012 W1 1.8980 .
O012 W2 1.9130 .
O014 W3 1.9102 .
O014 W3 1.9102 4_575
O015 W8 1.8496 .
O015 W4 1.9717 .
O016 W4 1.6996 .
O017 W3 1.7135 .
O018 W4 1.8960 .
O018 W5 1.9129 .
O019 W2 1.7209 .
O01B Ta1 1.7986 .
O00F W7 1.9458 4_575
O00F W7 1.9459 .
O01F W8 1.7225 .
O01G W6 1.8712 .
O01G W5 1.9115 .
O00H W7 1.8784 .
O00H W6 1.9996 .
O00I W6 1.8357 .
O00I W1 1.9764 .
O01I W1 1.7056 .
O00J Ta1 1.9578 .
O00J Ta1 1.9578 4_575
O00K W1 1.9200 4_575
O00K W1 1.9201 .
O00L W3 1.8445 .
O00L Ta2 2.0073 .
O01L W6 1.7620 .
O01L Nd1 2.4855 3_766
O00N W4 1.8508 .
O00N W3 1.9435 .
O01N P1 1.5240 .
O01N W1 2.3706 .
O01N W1 2.3706 4_575
O00O W3 1.9034 .
O00O W2 1.9235 .
O01O W4 1.8903 .
O01O W4 1.8903 4_575
O00P W1 1.8120 .
O00P Ta1 2.0304 .
O00Q W6 1.9376 4_575
O00Q W6 1.9376 .
O01Q P2 1.5380 .
O01Q W6 2.3329 .
O01Q W6 2.3329 4_575
O00S Ta2 1.7681 .
O00T W7 1.7147 .
O01T P2 1.5821 .
O01T W7 2.3703 4_575
O01T W7 2.3703 .
O01T W8 2.3856 .
O00U W2 1.8230 .
O00U Ta1 2.0334 .
O00V Ta1 1.9312 .
O00V Ta2 1.9460 .
O00W W7 1.8828 .
O00W W5 1.9546 .
O00X W5 1.7438 .
P1 O4 1.5228 4_575
P2 O2 1.5211 4_575
Ta2 O00V 1.9460 4_575
Ta2 O00L 2.0073 4_575
W7 O010 1.9371 4_575
W8 O015 1.8496 4_575
W8 O010 1.9171 4_575
O10W O10W 1.0585 4_565
O1B O1B 1.1681 4_575
