# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 
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data_p21byn
_database_code_depnum_ccdc_archive 'CCDC 1980827'
loop_
_audit_author_name
_audit_author_address
'Yingjie Zhang'
;Australian Nuclear Science and Technology Organisation
Australia
;
_audit_update_record             
;
2020-01-30 deposited with the CCDC.	2020-04-02 downloaded from the CCDC.
;
_audit_creation_date             2019-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'O28 Pr3 U6'
_chemical_formula_sum            'O28 Pr3 U6'
_chemical_formula_weight         2298.91
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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           7
_space_group_name_H-M_alt        'P n'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   6.8880(14)
_cell_length_b                   6.7750(14)
_cell_length_c                   11.928(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.08(3)
_cell_angle_gamma                90
_cell_volume                     556.6(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    15000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.993
_cell_measurement_theta_min      3.414
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    50.017
_exptl_absorpt_correction_T_max  0.4345
_exptl_absorpt_correction_T_min  0.3655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0910 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.8412.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    6.858
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             953
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.003
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6389
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         3.414
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_radiation_type           
'silicon double crystal monochromated synchrotron'
_diffrn_source                   'Australian Synchrotron MX2'
_diffrn_measurement_device_type  'Eiga Detector'
_diffrn_measurement_method       'π  scans'
_diffrn_radiation_wavelength     0.71078
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                1912
_reflns_number_total             1915
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.385
_refine_diff_density_min         -3.132
_refine_diff_density_rms         0.630
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.22(3)
_refine_ls_extinction_coef       0.00123(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1915
_refine_ls_number_restraints     314
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.045
_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)+108.6860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1074
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.78(3)
 0.22(3)
2. Uiso/Uaniso restraints and constraints
Uanis(O12) = Uanis(O14) = Uanis(O13)
Uanis(U2) = Uanis(U3) = Uanis(U1)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Pr2(0.5)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U -0.2533(2) -0.0103(3) -0.51097(13) 0.0104(3) Uani 1 1 d . U . . .
U2 U -0.7526(2) -0.0107(3) -0.64240(13) 0.0104(3) Uani 1 1 d . U . . .
U3 U -0.71014(19) 0.0170(3) -0.32614(14) 0.0104(3) Uani 1 1 d . U . . .
Pr1 Pr -0.0778(5) -0.4779(5) -0.6619(3) 0.0270(8) Uani 1 1 d . U . . .
Pr2 Pr -0.5798(8) -0.5118(11) -0.4914(5) 0.0222(13) Uani 0.5 1 d . U P . .
O1 O -0.215(5) 0.252(5) -0.530(3) 0.020(6) Uani 1 1 d . U . . .
O2 O -0.301(5) -0.275(5) -0.508(3) 0.022(4) Uani 1 1 d . U . . .
O3 O -0.810(5) 0.257(6) -0.647(3) 0.024(6) Uani 1 1 d . U . . .
O4 O -0.723(6) -0.279(5) -0.634(3) 0.021(5) Uani 1 1 d . U . . .
O5 O -0.746(6) 0.292(5) -0.334(3) 0.020(6) Uani 1 1 d . U . . .
O6 O -0.654(5) -0.250(5) -0.315(3) 0.017(5) Uani 1 1 d . U . . .
O7 O -0.328(5) 0.033(6) -0.328(3) 0.022(5) Uani 1 1 d . U . . .
O8 O -0.065(5) -0.098(5) -0.662(3) 0.016(5) Uani 1 1 d . U . . .
O9 O -0.443(5) 0.029(5) -0.688(3) 0.016(5) Uani 1 1 d . U . . .
O10 O -0.568(5) 0.062(6) -0.493(3) 0.021(5) Uani 1 1 d . U . . .
O11 O -0.924(5) -0.009(6) -0.462(3) 0.027(6) Uani 1 1 d . U . . .
O12 O -0.447(6) -0.548(6) -0.694(3) 0.029(4) Uani 1 1 d . U . . .
O13 O 0.066(6) -0.457(6) -0.451(3) 0.029(4) Uani 1 1 d . U . . .
O14 O -0.324(6) -0.532(6) -0.349(3) 0.029(4) Uani 1 1 d . U . . .


_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
U1 U2 3.778(2) . ?
U1 U2 3.790(2) 1_655 ?
U1 U3 3.772(2) 2_554 ?
U1 U3 3.849(3) . ?
U1 Pr1 3.840(4) . ?
U1 O1 1.81(3) . ?
U1 O2 1.83(4) . ?
U1 O7 2.26(4) . ?
U1 O8 2.30(3) . ?
U1 O9 2.50(3) . ?
U1 O10 2.23(4) . ?
U1 O11 2.34(4) 1_655 ?
U2 U1 3.790(2) 1_455 ?
U2 U3 3.788(2) . ?
U2 U3 3.836(2) 2_454 ?
U2 Pr1 3.884(4) 1_455 ?
U2 O3 1.86(4) . ?
U2 O4 1.83(4) . ?
U2 O7 2.28(3) 2_454 ?
U2 O8 2.25(3) 1_455 ?
U2 O9 2.22(3) . ?
U2 O10 2.24(3) . ?
U2 O11 2.45(4) . ?
U3 U1 3.772(2) 2_455 ?
U3 U2 3.836(2) 2 ?
U3 Pr1 3.796(3) 2_455 ?
U3 O5 1.88(3) . ?
U3 O6 1.86(4) . ?
U3 O7 2.64(3) . ?
U3 O8 2.26(3) 2_455 ?
U3 O9 2.32(3) 2_455 ?
U3 O10 2.24(3) . ?
U3 O11 2.20(4) . ?
Pr1 U3 3.796(3) 2_554 ?
Pr1 O1 2.60(3) 1_545 ?
Pr1 O2 2.76(4) . ?
Pr1 O3 2.58(4) 1_645 ?
Pr1 O4 2.81(4) 1_655 ?
Pr1 O5 2.67(4) 2_554 ?
Pr1 O6 2.65(4) 2_544 ?
Pr1 O8 2.58(3) . ?
Pr1 O12 2.61(4) . ?
Pr1 O13 2.71(4) . ?
Pr1 O14 2.84(4) 2_544 ?
Pr2 U3 3.859(8) 1_545 ?
Pr2 Pr1 3.992(7) 1_455 ?
Pr2 Pr1 3.931(6) 2_445 ?
Pr2 O2 2.51(4) . ?
Pr2 O3 2.90(4) 1_545 ?
Pr2 O4 2.52(4) . ?
Pr2 O5 2.57(4) 1_545 ?
Pr2 O6 2.79(4) . ?
Pr2 O10 2.89(4) 1_545 ?
Pr2 O12 2.60(4) . ?
Pr2 O13 2.51(4) 1_455 ?
Pr2 O14 2.45(4) . ?
O1 Pr1 2.60(3) 1_565 ?
O3 Pr1 2.58(4) 1_465 ?
O3 Pr2 2.90(4) 1_565 ?
O4 Pr1 2.81(4) 1_455 ?
O5 Pr1 2.67(4) 2_455 ?
O5 Pr2 2.57(4) 1_565 ?
O6 Pr1 2.65(4) 2_445 ?
O7 U2 2.28(3) 2 ?
O8 U2 2.25(3) 1_655 ?
O8 U3 2.26(3) 2_554 ?
O9 U3 2.32(3) 2_554 ?
O10 Pr2 2.89(4) 1_565 ?
O11 U1 2.34(4) 1_455 ?
O13 Pr2 2.51(4) 1_655 ?
O14 Pr1 2.84(4) 2_445 ?

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
U2 U1 U2 131.05(5) . 1_655 ?
U2 U1 U3 59.55(4) . . ?
U2 U1 U3 169.10(5) 1_655 . ?
U2 U1 Pr1 61.21(6) 1_655 . ?
U2 U1 Pr1 95.27(6) . . ?
U3 U1 U2 60.97(5) 2_554 1_655 ?
U3 U1 U2 70.08(4) 2_554 . ?
U3 U1 U3 129.57(6) 2_554 . ?
U3 U1 Pr1 59.83(6) 2_554 . ?
Pr1 U1 U3 124.50(6) . . ?
O1 U1 U2 79.5(11) . 1_655 ?
O1 U1 U2 94.7(12) . . ?
O1 U1 U3 98.2(11) . . ?
O1 U1 U3 83.0(11) . 2_554 ?
O1 U1 Pr1 135.0(11) . . ?
O1 U1 O2 173.7(17) . . ?
O1 U1 O7 91.3(14) . . ?
O1 U1 O8 94.3(14) . . ?
O1 U1 O9 82.4(14) . . ?
O1 U1 O10 86.4(15) . . ?
O1 U1 O11 83.4(16) . 1_655 ?
O2 U1 U2 81.0(11) . . ?
O2 U1 U2 99.8(11) . 1_655 ?
O2 U1 U3 91.2(12) . 2_554 ?
O2 U1 U3 83.7(11) . . ?
O2 U1 Pr1 41.7(11) . . ?
O2 U1 O7 94.0(15) . . ?
O2 U1 O8 82.1(14) . . ?
O2 U1 O9 91.5(14) . . ?
O2 U1 O10 92.3(15) . . ?
O2 U1 O11 100.0(15) . 1_655 ?
O7 U1 U2 101.1(9) . . ?
O7 U1 U2 127.4(9) . 1_655 ?
O7 U1 U3 168.9(9) . 2_554 ?
O7 U1 U3 41.8(9) . . ?
O7 U1 Pr1 129.2(10) . . ?
O7 U1 O8 156.8(12) . . ?
O7 U1 O9 133.0(12) . . ?
O7 U1 O11 89.0(12) . 1_655 ?
O8 U1 U2 33.1(8) . 1_655 ?
O8 U1 U2 100.8(8) . . ?
O8 U1 U3 33.9(8) . 2_554 ?
O8 U1 U3 157.4(8) . . ?
O8 U1 Pr1 40.7(9) . . ?
O8 U1 O9 70.1(11) . . ?
O8 U1 O11 69.4(12) . 1_655 ?
O9 U1 U2 34.3(8) . . ?
O9 U1 U2 97.3(8) . 1_655 ?
O9 U1 U3 93.0(8) . . ?
O9 U1 U3 36.9(8) . 2_554 ?
O9 U1 Pr1 81.7(8) . . ?
O10 U1 U2 157.4(9) . 1_655 ?
O10 U1 U2 32.4(9) . . ?
O10 U1 U3 30.8(9) . . ?
O10 U1 U3 100.0(9) . 2_554 ?
O10 U1 Pr1 122.1(10) . . ?
O10 U1 O7 70.1(13) . . ?
O10 U1 O8 132.7(12) . . ?
O10 U1 O9 63.1(11) . . ?
O10 U1 O11 156.4(13) . 1_655 ?
O11 U1 U2 38.8(9) 1_655 1_655 ?
O11 U1 U2 169.8(9) 1_655 . ?
O11 U1 U3 130.6(9) 1_655 . ?
O11 U1 U3 99.7(9) 1_655 2_554 ?
O11 U1 Pr1 79.3(9) 1_655 . ?
O11 U1 O9 135.7(12) 1_655 . ?
U1 U2 U1 131.05(5) . 1_455 ?
U1 U2 U3 59.28(4) 1_455 2_454 ?
U1 U2 U3 169.65(5) . 2_454 ?
U1 U2 U3 61.16(5) . . ?
U1 U2 Pr1 60.03(7) 1_455 1_455 ?
U1 U2 Pr1 123.37(7) . 1_455 ?
U3 U2 U1 69.95(4) . 1_455 ?
U3 U2 U3 129.18(6) . 2_454 ?
U3 U2 Pr1 98.27(6) . 1_455 ?
U3 U2 Pr1 58.90(6) 2_454 1_455 ?
O3 U2 U1 79.4(12) . 1_455 ?
O3 U2 U1 101.9(11) . . ?
O3 U2 U3 89.9(13) . . ?
O3 U2 U3 79.5(12) . 2_454 ?
O3 U2 Pr1 132.1(11) . 1_455 ?
O3 U2 O7 89.4(16) . 2_454 ?
O3 U2 O8 92.8(15) . 1_455 ?
O3 U2 O9 94.6(14) . . ?
O3 U2 O10 86.0(16) . . ?
O3 U2 O11 85.3(16) . . ?
O4 U2 U1 82.9(12) . . ?
O4 U2 U1 94.6(13) . 1_455 ?
O4 U2 U3 89.2(12) . . ?
O4 U2 U3 96.4(12) . 2_454 ?
O4 U2 Pr1 42.2(12) . 1_455 ?
O4 U2 O3 173.9(19) . . ?
O4 U2 O7 90.6(15) . 2_454 ?
O4 U2 O8 81.5(15) . 1_455 ?
O4 U2 O9 91.5(15) . . ?
O4 U2 O10 96.4(15) . . ?
O4 U2 O11 90.6(16) . . ?
O7 U2 U1 127.5(9) 2_454 . ?
O7 U2 U1 101.3(9) 2_454 1_455 ?
O7 U2 U3 42.1(9) 2_454 2_454 ?
O7 U2 U3 171.2(9) 2_454 . ?
O7 U2 Pr1 75.9(10) 2_454 1_455 ?
O7 U2 O11 138.0(12) 2_454 . ?
O8 U2 U1 34.0(8) 1_455 1_455 ?
O8 U2 U1 156.4(8) 1_455 . ?
O8 U2 U3 101.0(8) 1_455 . ?
O8 U2 U3 31.8(8) 1_455 2_454 ?
O8 U2 Pr1 39.3(9) 1_455 1_455 ?
O8 U2 O7 70.3(13) 1_455 2_454 ?
O8 U2 O11 68.4(12) 1_455 . ?
O9 U2 U1 39.4(8) . . ?
O9 U2 U1 167.7(8) . 1_455 ?
O9 U2 U3 130.6(8) . 2_454 ?
O9 U2 U3 99.5(8) . . ?
O9 U2 Pr1 129.7(8) . 1_455 ?
O9 U2 O7 89.2(12) . 2_454 ?
O9 U2 O8 158.2(12) . 1_455 ?
O9 U2 O10 67.9(12) . . ?
O9 U2 O11 132.7(12) . . ?
O10 U2 U1 100.8(9) . 1_455 ?
O10 U2 U1 32.3(9) . . ?
O10 U2 U3 32.4(9) . . ?
O10 U2 U3 157.1(9) . 2_454 ?
O10 U2 Pr1 123.6(10) . 1_455 ?
O10 U2 O7 156.1(13) . 2_454 ?
O10 U2 O8 133.3(13) . 1_455 ?
O10 U2 O11 64.9(12) . . ?
O11 U2 U1 94.3(9) . . ?
O11 U2 U1 36.8(9) . 1_455 ?
O11 U2 U3 96.1(9) . 2_454 ?
O11 U2 U3 33.2(9) . . ?
O11 U2 Pr1 77.2(9) . 1_455 ?
U1 U3 U1 129.49(6) 2_455 . ?
U1 U3 U2 170.37(5) 2_455 . ?
U1 U3 U2 59.75(4) 2_455 2 ?
U1 U3 Pr1 60.97(7) 2_455 2_455 ?
U2 U3 U1 59.29(4) . . ?
U2 U3 U1 69.83(4) 2 . ?
U2 U3 U2 129.10(6) . 2 ?
U2 U3 Pr1 124.95(6) . 2_455 ?
Pr1 U3 U1 98.01(6) 2_455 . ?
Pr1 U3 U2 61.18(6) 2_455 2 ?
O5 U3 U1 97.3(13) . . ?
O5 U3 U1 92.9(12) . 2_455 ?
O5 U3 U2 89.4(12) . . ?
O5 U3 U2 98.5(11) . 2 ?
O5 U3 Pr1 40.8(11) . 2_455 ?
O5 U3 O7 95.2(15) . . ?
O5 U3 O8 82.0(14) . 2_455 ?
O5 U3 O9 94.4(15) . 2_455 ?
O5 U3 O10 83.1(16) . . ?
O5 U3 O11 87.4(16) . . ?
O6 U3 U1 79.7(10) . . ?
O6 U3 U1 86.4(11) . 2_455 ?
O6 U3 U2 77.2(10) . 2 ?
O6 U3 U2 92.1(11) . . ?
O6 U3 Pr1 135.8(10) . 2_455 ?
O6 U3 O5 175.4(16) . . ?
O6 U3 O7 80.3(13) . . ?
O6 U3 O8 94.8(14) . 2_455 ?
O6 U3 O9 88.0(13) . 2_455 ?
O6 U3 O10 95.9(15) . . ?
O6 U3 O11 96.5(15) . . ?
O7 U3 U1 34.9(8) . . ?
O7 U3 U1 95.1(8) . 2_455 ?
O7 U3 U2 94.0(8) . . ?
O7 U3 U2 35.5(7) . 2 ?
O7 U3 Pr1 74.4(8) . 2_455 ?
O8 U3 U1 98.4(8) 2_455 . ?
O8 U3 U1 34.6(8) 2_455 2_455 ?
O8 U3 U2 31.5(8) 2_455 2 ?
O8 U3 U2 155.0(8) 2_455 . ?
O8 U3 Pr1 41.3(9) 2_455 2_455 ?
O8 U3 O7 63.7(12) 2_455 . ?
O8 U3 O9 74.0(12) 2_455 2_455 ?
O9 U3 U1 165.1(8) 2_455 . ?
O9 U3 U1 40.2(8) 2_455 2_455 ?
O9 U3 U2 130.3(8) 2_455 . ?
O9 U3 U2 99.3(8) 2_455 2 ?
O9 U3 Pr1 84.8(8) 2_455 2_455 ?
O9 U3 O7 134.7(11) 2_455 . ?
O10 U3 U1 157.3(9) . 2_455 ?
O10 U3 U1 30.6(9) . . ?
O10 U3 U2 32.3(9) . . ?
O10 U3 U2 98.7(9) . 2 ?
O10 U3 Pr1 104.0(10) . 2_455 ?
O10 U3 O7 63.2(12) . . ?
O10 U3 O8 122.9(12) . 2_455 ?
O10 U3 O9 162.1(12) . 2_455 ?
O11 U3 U1 133.0(10) . 2_455 ?
O11 U3 U1 96.9(9) . . ?
O11 U3 U2 37.7(9) . . ?
O11 U3 U2 165.9(9) . 2 ?
O11 U3 Pr1 127.4(11) . 2_455 ?
O11 U3 O7 131.7(12) . . ?
O11 U3 O8 162.4(13) . 2_455 ?
O11 U3 O9 92.9(13) . 2_455 ?
O11 U3 O10 69.3(12) . . ?
U3 Pr1 U1 59.20(6) 2_554 . ?
O1 Pr1 U1 100.5(8) 1_545 . ?
O1 Pr1 U3 143.8(8) 1_545 2_554 ?
O1 Pr1 O2 75.1(11) 1_545 . ?
O1 Pr1 O4 125.7(12) 1_545 1_655 ?
O1 Pr1 O5 129.9(13) 1_545 2_554 ?
O1 Pr1 O6 81.9(10) 1_545 2_544 ?
O1 Pr1 O12 66.8(12) 1_545 . ?
O1 Pr1 O13 66.8(12) 1_545 . ?
O1 Pr1 O14 136.0(11) 1_545 2_544 ?
O2 Pr1 U1 26.1(7) . . ?
O2 Pr1 U3 78.5(8) . 2_554 ?
O2 Pr1 O4 99.7(11) . 1_655 ?
O2 Pr1 O14 148.8(11) . 2_544 ?
O3 Pr1 U1 140.2(9) 1_645 . ?
O3 Pr1 U3 141.2(9) 1_645 2_554 ?
O3 Pr1 O1 74.2(12) 1_645 1_545 ?
O3 Pr1 O2 134.3(12) 1_645 . ?
O3 Pr1 O4 72.9(12) 1_645 1_655 ?
O3 Pr1 O5 133.7(13) 1_645 2_554 ?
O3 Pr1 O6 72.7(10) 1_645 2_544 ?
O3 Pr1 O12 125.3(13) 1_645 . ?
O3 Pr1 O13 73.2(12) 1_645 . ?
O3 Pr1 O14 68.2(13) 1_645 2_544 ?
O4 Pr1 U1 79.8(8) 1_655 . ?
O4 Pr1 U3 82.8(8) 1_655 2_554 ?
O4 Pr1 O14 62.9(12) 1_655 2_544 ?
O5 Pr1 U1 80.4(8) 2_554 . ?
O5 Pr1 U3 27.3(7) 2_554 2_554 ?
O5 Pr1 O2 91.9(11) 2_554 . ?
O5 Pr1 O4 103.9(11) 2_554 1_655 ?
O5 Pr1 O13 147.9(12) 2_554 . ?
O5 Pr1 O14 69.7(12) 2_554 2_544 ?
O6 Pr1 U1 146.7(7) 2_544 . ?
O6 Pr1 U3 99.7(8) 2_544 2_554 ?
O6 Pr1 O2 134.1(11) 2_544 . ?
O6 Pr1 O4 125.9(11) 2_544 1_655 ?
O6 Pr1 O5 73.3(11) 2_544 2_554 ?
O6 Pr1 O13 138.7(12) 2_544 . ?
O6 Pr1 O14 66.0(11) 2_544 2_544 ?
O8 Pr1 U1 35.6(7) . . ?
O8 Pr1 U3 35.4(7) . 2_554 ?
O8 Pr1 O1 135.9(11) . 1_545 ?
O8 Pr1 O2 61.5(10) . . ?
O8 Pr1 O3 132.3(11) . 1_645 ?
O8 Pr1 O4 59.4(10) . 1_655 ?
O8 Pr1 O5 62.7(10) . 2_554 ?
O8 Pr1 O6 134.5(11) . 2_544 ?
O8 Pr1 O12 102.4(11) . . ?
O8 Pr1 O13 86.4(12) . . ?
O8 Pr1 O14 87.4(12) . 2_544 ?
O12 Pr1 U1 85.0(9) . . ?
O12 Pr1 U3 80.8(9) . 2_554 ?
O12 Pr1 O2 69.3(11) . . ?
O12 Pr1 O4 161.8(12) . 1_655 ?
O12 Pr1 O5 63.4(13) . 2_554 ?
O12 Pr1 O6 65.2(11) . 2_544 ?
O12 Pr1 O13 120.1(12) . . ?
O12 Pr1 O14 119.3(12) . 2_544 ?
O13 Pr1 U1 68.7(9) . . ?
O13 Pr1 U3 121.6(9) . 2_554 ?
O13 Pr1 O2 63.9(12) . . ?
O13 Pr1 O4 63.1(12) . 1_655 ?
O13 Pr1 O14 120.2(12) . 2_544 ?
O14 Pr1 U1 123.0(9) 2_544 . ?
O14 Pr1 U3 74.0(8) 2_544 2_554 ?
U3 Pr2 Pr1 96.16(16) 1_545 1_455 ?
U3 Pr2 Pr1 58.32(10) 1_545 2_445 ?
Pr1 Pr2 Pr1 120.80(17) 2_445 1_455 ?
O2 Pr2 U3 138.4(9) . 1_545 ?
O2 Pr2 Pr1 125.5(9) . 1_455 ?
O2 Pr2 Pr1 95.1(9) . 2_445 ?
O2 Pr2 O3 135.4(12) . 1_545 ?
O2 Pr2 O4 81.1(12) . . ?
O2 Pr2 O5 136.9(12) . 1_545 ?
O2 Pr2 O6 78.2(11) . . ?
O2 Pr2 O10 128.0(11) . 1_545 ?
O2 Pr2 O12 73.5(13) . . ?
O2 Pr2 O13 131.6(13) . 1_455 ?
O3 Pr2 U3 75.6(8) 1_545 1_545 ?
O3 Pr2 Pr1 40.2(8) 1_545 1_455 ?
O3 Pr2 Pr1 129.1(8) 1_545 2_445 ?
O4 Pr2 U3 140.5(9) . 1_545 ?
O4 Pr2 Pr1 133.4(9) . 2_445 ?
O4 Pr2 Pr1 44.4(9) . 1_455 ?
O4 Pr2 O3 72.1(12) . 1_545 ?
O4 Pr2 O5 130.0(15) . 1_545 ?
O4 Pr2 O6 92.2(11) . . ?
O4 Pr2 O10 129.2(11) . 1_545 ?
O4 Pr2 O12 64.5(13) . . ?
O5 Pr2 U3 25.1(8) 1_545 1_545 ?
O5 Pr2 Pr1 42.4(8) 1_545 2_445 ?
O5 Pr2 Pr1 91.0(9) 1_545 1_455 ?
O5 Pr2 O3 86.7(12) 1_545 1_545 ?
O5 Pr2 O6 72.4(11) 1_545 . ?
O5 Pr2 O10 60.1(11) 1_545 1_545 ?
O5 Pr2 O12 142.0(13) 1_545 . ?
O6 Pr2 U3 95.6(7) . 1_545 ?
O6 Pr2 Pr1 100.9(7) . 1_455 ?
O6 Pr2 Pr1 42.3(7) . 2_445 ?
O6 Pr2 O3 136.3(12) . 1_545 ?
O6 Pr2 O10 130.2(10) . 1_545 ?
O10 Pr2 U3 35.3(7) 1_545 1_545 ?
O10 Pr2 Pr1 94.4(7) 1_545 1_455 ?
O10 Pr2 Pr1 89.4(7) 1_545 2_445 ?
O10 Pr2 O3 58.0(10) 1_545 1_545 ?
O12 Pr2 U3 118.7(10) . 1_545 ?
O12 Pr2 Pr1 80.5(9) . 1_455 ?
O12 Pr2 Pr1 158.2(9) . 2_445 ?
O12 Pr2 O3 63.0(12) . 1_545 ?
O12 Pr2 O6 145.5(12) . . ?
O12 Pr2 O10 83.6(12) . 1_545 ?
O13 Pr2 U3 78.3(10) 1_455 1_545 ?
O13 Pr2 Pr1 79.2(10) 1_455 2_445 ?
O13 Pr2 Pr1 41.9(9) 1_455 1_455 ?
O13 Pr2 O3 70.9(12) 1_455 1_545 ?
O13 Pr2 O4 70.0(13) 1_455 . ?
O13 Pr2 O5 60.2(13) 1_455 1_545 ?
O13 Pr2 O6 65.4(12) 1_455 . ?
O13 Pr2 O10 100.2(12) 1_455 1_545 ?
O13 Pr2 O12 122.4(13) 1_455 . ?
O14 Pr2 U3 76.6(10) . 1_545 ?
O14 Pr2 Pr1 166.7(10) . 1_455 ?
O14 Pr2 Pr1 45.9(10) . 2_445 ?
O14 Pr2 O2 62.6(13) . . ?
O14 Pr2 O3 143.7(13) . 1_545 ?
O14 Pr2 O4 141.5(13) . . ?
O14 Pr2 O5 77.7(13) . 1_545 ?
O14 Pr2 O6 69.2(12) . . ?
O14 Pr2 O10 86.0(12) . 1_545 ?
O14 Pr2 O12 112.7(13) . . ?
O14 Pr2 O13 124.9(14) . 1_455 ?
U1 O1 Pr1 145.1(17) . 1_565 ?
U1 O2 Pr1 112.1(15) . . ?
U1 O2 Pr2 140.1(18) . . ?
Pr2 O2 Pr1 99.4(12) . . ?
U2 O3 Pr1 146.6(19) . 1_465 ?
U2 O3 Pr2 113.1(16) . 1_565 ?
Pr1 O3 Pr2 93.3(12) 1_465 1_565 ?
U2 O4 Pr1 111.9(17) . 1_455 ?
U2 O4 Pr2 134.6(18) . . ?
Pr2 O4 Pr1 96.8(12) . 1_455 ?
U3 O5 Pr1 111.8(15) . 2_455 ?
U3 O5 Pr2 119.3(19) . 1_565 ?
Pr2 O5 Pr1 97.0(12) 1_565 2_455 ?
U3 O6 Pr1 140.1(17) . 2_445 ?
U3 O6 Pr2 127.2(16) . . ?
Pr1 O6 Pr2 92.5(11) 2_445 . ?
U1 O7 U2 151.3(17) . 2 ?
U1 O7 U3 103.4(13) . . ?
U2 O7 U3 102.4(13) 2 . ?
U1 O8 Pr1 103.7(13) . . ?
U2 O8 U1 113.0(14) 1_655 . ?
U2 O8 U3 116.7(14) 1_655 2_554 ?
U2 O8 Pr1 107.1(13) 1_655 . ?
U3 O8 U1 111.6(13) 2_554 . ?
U3 O8 Pr1 103.2(13) 2_554 . ?
U2 O9 U1 106.4(13) . . ?
U2 O9 U3 145.5(15) . 2_554 ?
U3 O9 U1 102.9(12) 2_554 . ?
U1 O10 U2 115.3(15) . . ?
U1 O10 U3 118.6(15) . . ?
U1 O10 Pr2 104.3(14) . 1_565 ?
U2 O10 U3 115.3(15) . . ?
U2 O10 Pr2 102.2(13) . 1_565 ?
U3 O10 Pr2 96.7(13) . 1_565 ?
U1 O11 U2 104.5(14) 1_455 . ?
U3 O11 U1 146.2(17) . 1_455 ?
U3 O11 U2 109.1(15) . . ?
Pr2 O12 Pr1 100.9(14) . . ?
Pr2 O13 Pr1 99.7(14) 1_655 . ?
Pr2 O14 Pr1 95.7(13) . 2_445 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.78(3)
2 0.22(3)

# start Validation Reply Form
_vrf_PLAT975_p21byn              
;
PROBLEM: Check Calcd Resid. Dens.  1.09A   From O14             2.78 eA-3  
RESPONSE: The alert arises due to ineffective absorption corrections.
;
_vrf_PLAT976_p21byn              
;
PROBLEM: Check Calcd Resid. Dens.  0.87A   From O12            -3.09 eA-3  
RESPONSE: The alert arises due to ineffective absorption corrections.
;
_vrf_PLAT971_p21byn              
;
PROBLEM: Check Calcd Resid. Dens.  1.15A   From Pr1             3.45 eA-3  
RESPONSE: The alert arises due to ineffective absorption corrections.
;
_vrf_PLAT972_p21byn              
;
PROBLEM: Check Calcd Resid. Dens.  0.74A   From U1             -3.13 eA-3  
RESPONSE: The alert arises due to ineffective absorption corrections.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_p21byc_a
_database_code_depnum_ccdc_archive 'CCDC 1980828'
loop_
_audit_author_name
_audit_author_address
'Yingjie Zhang'
;Australian Nuclear Science and Technology Organisation
Australia
;
_audit_update_record             
;
2020-01-30 deposited with the CCDC.	2020-04-02 downloaded from the CCDC.
;
_audit_creation_date             2019-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'O27 Tb U6, 0.5(O)'
_chemical_formula_sum            'O27.50 Tb U6'
_chemical_formula_weight         2027.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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        P21/c
_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                   13.772(3)
_cell_length_b                   14.798(3)
_cell_length_c                   13.743(3)
_cell_angle_alpha                90
_cell_angle_beta                 119.66(3)
_cell_angle_gamma                90
_cell_volume                     2433.8(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.997
_cell_measurement_theta_min      1.704
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    42.748
_exptl_absorpt_correction_T_max  0.4347
_exptl_absorpt_correction_T_min  0.1940
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.2176 before and 0.0814 after correction.
The Ratio of minimum to maximum transmission is 0.4463.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    5.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3348
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1338
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28776
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.702
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           
'silicon double crystal monochromated synchrotron'
_diffrn_source                   'Australian Synchrotron MX2'
_diffrn_measurement_device_type  'Eiga Detector'
_diffrn_measurement_method       'π  scans'
_diffrn_radiation_wavelength     0.71077
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3372
_reflns_number_total             4287
_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       'XDS (Kabsch, 1993)'
_computing_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         8.788
_refine_diff_density_min         -3.424
_refine_diff_density_rms         0.797
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4287
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.018
_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)+(0.0880P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1512
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 U6-O20 = U6-O21
 1.75 with sigma of 0.02
2. Others
 Fixed Sof: O6W(0.5)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
U1 U 0.02636(5) 0.23859(6) 0.50623(6) 0.0285(2) Uani 1 1 d . . . . .
U2 U 0.34952(6) 0.20516(6) 0.70755(6) 0.0310(2) Uani 1 1 d . . . . .
U3 U 0.20013(6) 0.22947(6) 0.36944(7) 0.0328(2) Uani 1 1 d . . . . .
U4 U 0.52827(6) 0.21698(6) 0.50294(6) 0.0340(2) Uani 1 1 d . . . . .
U5 U 0.85012(6) 0.22889(6) 0.69909(6) 0.0307(2) Uani 1 1 d . . . . .
U6 U 0.70201(6) 0.27069(6) 0.37222(7) 0.0325(2) Uani 1 1 d D . . . .
Tb1 Tb 0.25080(8) 0.45634(7) 0.56200(8) 0.0364(3) Uani 1 1 d . . . . .
O1 O -0.0321(10) 0.1278(11) 0.4843(11) 0.039(4) Uani 1 1 d . . . . .
O1W O 0.3229(15) 0.4795(14) 0.7646(14) 0.065(5) Uani 1 1 d . . . . .
O2 O 0.0942(10) 0.3510(9) 0.5353(11) 0.033(3) Uani 1 1 d . . . . .
O2W O 0.4604(14) 0.4584(15) 0.6666(18) 0.077(6) Uani 1 1 d . . . . .
O3 O -0.1391(10) 0.2957(12) 0.3688(12) 0.044(4) Uani 1 1 d . . . . .
O3W O 0.3155(16) 0.5071(13) 0.4311(14) 0.065(5) Uani 1 1 d . . . . .
O4 O 0.0261(10) 0.2422(11) 0.3363(10) 0.034(3) Uani 1 1 d . . . . .
O4W O 0.0916(13) 0.5125(13) 0.3894(15) 0.063(5) Uani 1 1 d . . . . .
O5 O 0.1950(10) 0.1707(11) 0.5263(10) 0.034(3) Uani 1 1 d . . . . .
O5W O 0.1134(13) 0.5235(13) 0.6057(16) 0.065(5) Uani 1 1 d . . . . .
O6 O 0.3626(11) 0.0895(11) 0.7516(12) 0.044(4) Uani 1 1 d . . . . .
O7 O 0.3275(11) 0.3182(12) 0.6585(12) 0.044(4) Uani 1 1 d . . . . .
O8 O 0.5255(10) 0.2316(11) 0.8332(11) 0.035(4) Uani 1 1 d . . . . .
O9 O 0.4044(13) 0.1734(15) 0.5703(14) 0.068(6) Uani 1 1 d . . . . .
O10 O 0.1762(11) 0.1188(11) 0.3094(11) 0.039(4) Uani 1 1 d . . . . .
O11 O 0.2276(11) 0.3425(11) 0.4309(11) 0.040(4) Uani 1 1 d . . . . .
O12 O 0.1554(11) 0.2982(11) 0.1973(10) 0.037(4) Uani 1 1 d . . . . .
O13 O 0.3536(10) 0.2380(12) 0.3612(11) 0.044(4) Uani 1 1 d . . . . .
O14 O 0.5182(11) 0.0990(11) 0.4585(12) 0.045(4) Uani 1 1 d . . . . .
O15 O 0.5379(12) 0.3296(14) 0.5478(14) 0.059(5) Uani 1 1 d . . . . .
O16 O 0.8845(13) 0.1117(12) 0.6926(13) 0.054(4) Uani 1 1 d . . . . .
O17 O 0.8114(11) 0.3455(11) 0.7049(11) 0.041(4) Uani 1 1 d . . . . .
O18 O 0.7049(11) 0.2212(11) 0.5234(12) 0.043(4) Uani 1 1 d . . . . .
O19 O 0.9183(13) 0.2832(12) 0.5879(14) 0.055(5) Uani 1 1 d . . . . .
O20 O 0.6964(16) 0.1540(10) 0.3279(15) 0.065(5) Uani 1 1 d D . . . .
O21 O 0.7098(11) 0.3886(9) 0.4136(11) 0.042(4) Uani 1 1 d D . . . .
O22 O 0.6615(11) 0.3203(12) 0.1928(11) 0.047(4) Uani 1 1 d . . . . .
O6W O 0.244(2) -0.008(2) 0.521(3) 0.048(8) 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
U1 U2 3.9395(19) . ?
U1 U3 3.7058(12) . ?
U1 U5 3.7147(17) 4_465 ?
U1 U6 3.9278(16) 1_455 ?
U1 O1 1.786(15) . ?
U1 O2 1.852(14) . ?
U1 O3 2.283(12) . ?
U1 O4 2.333(13) . ?
U1 O5 2.418(13) . ?
U1 O12 2.394(13) 4_566 ?
U1 O19 2.359(15) 1_455 ?
U2 U3 4.0609(17) . ?
U2 U3 3.8274(12) 4_566 ?
U2 U4 3.7384(17) 4_566 ?
U2 O5 2.397(12) . ?
U2 O6 1.794(16) . ?
U2 O7 1.772(18) . ?
U2 O8 2.206(12) . ?
U2 O9 2.401(15) . ?
U2 O12 2.607(14) 4_566 ?
U2 O13 2.248(15) 4_566 ?
U3 U2 3.8274(13) 4_565 ?
U3 U4 3.9518(16) . ?
U3 O4 2.216(12) . ?
U3 O5 2.358(12) . ?
U3 O9 2.921(17) . ?
U3 O10 1.789(16) . ?
U3 O11 1.827(15) . ?
U3 O12 2.360(14) . ?
U3 O13 2.175(13) . ?
U4 U2 3.7384(17) 4_565 ?
U4 U5 3.8882(18) . ?
U4 U6 3.7200(12) . ?
U4 O8 2.435(14) 4_565 ?
U4 O9 2.397(14) . ?
U4 O13 2.245(13) . ?
U4 O14 1.833(17) . ?
U4 O15 1.76(2) . ?
U4 O18 2.307(14) . ?
U4 O22 2.396(13) 4_566 ?
U5 U1 3.7147(17) 4_666 ?
U5 U6 3.9565(17) . ?
U5 U6 3.8244(13) 4_566 ?
U5 O3 2.292(15) 4_666 ?
U5 O4 2.256(12) 4_666 ?
U5 O16 1.812(18) . ?
U5 O17 1.819(16) . ?
U5 O18 2.251(13) . ?
U5 O19 2.299(15) . ?
U5 O22 2.658(15) 4_566 ?
U6 U1 3.9278(16) 1_655 ?
U6 U5 3.8244(13) 4_565 ?
U6 O3 2.243(14) 1_655 ?
U6 O8 2.216(12) 4_565 ?
U6 O18 2.184(15) . ?
U6 O20 1.820(14) . ?
U6 O21 1.821(13) . ?
U6 O22 2.360(14) . ?
Tb1 O1W 2.474(17) . ?
Tb1 O2 2.536(13) . ?
Tb1 O2W 2.508(17) . ?
Tb1 O3W 2.487(16) . ?
Tb1 O4W 2.444(16) . ?
Tb1 O5W 2.461(16) . ?
Tb1 O7 2.381(17) . ?
Tb1 O11 2.370(15) . ?
Tb1 O21 2.344(13) 3_666 ?
O3 U5 2.292(15) 4_465 ?
O3 U6 2.243(14) 1_455 ?
O4 U5 2.256(12) 4_465 ?
O8 U4 2.436(14) 4_566 ?
O8 U6 2.216(12) 4_566 ?
O12 U1 2.394(13) 4_565 ?
O12 U2 2.607(13) 4_565 ?
O13 U2 2.248(15) 4_565 ?
O19 U1 2.359(15) 1_655 ?
O21 Tb1 2.344(13) 3_666 ?
O22 U4 2.396(13) 4_565 ?
O22 U5 2.658(15) 4_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
U3 U1 U2 64.08(3) . . ?
U3 U1 U5 69.58(3) . 4_465 ?
U3 U1 U6 129.54(3) . 1_455 ?
U5 U1 U2 133.63(4) 4_465 . ?
U5 U1 U6 59.98(3) 4_465 1_455 ?
U6 U1 U2 166.37(3) 1_455 . ?
O1 U1 U2 105.2(4) . . ?
O1 U1 U3 103.4(5) . . ?
O1 U1 U5 86.6(4) . 4_465 ?
O1 U1 U6 73.7(4) . 1_455 ?
O1 U1 O2 176.9(6) . . ?
O1 U1 O3 91.1(6) . . ?
O1 U1 O4 94.3(6) . . ?
O1 U1 O5 88.0(6) . . ?
O1 U1 O12 90.2(6) . 4_566 ?
O1 U1 O19 90.0(6) . 1_455 ?
O2 U1 U2 71.8(4) . . ?
O2 U1 U3 76.0(4) . . ?
O2 U1 U5 96.0(4) . 4_465 ?
O2 U1 U6 109.1(4) . 1_455 ?
O2 U1 O3 92.1(6) . . ?
O2 U1 O4 86.9(6) . . ?
O2 U1 O5 89.7(5) . . ?
O2 U1 O12 86.9(6) . 4_566 ?
O2 U1 O19 90.9(6) . 1_455 ?
O3 U1 U2 161.0(4) . . ?
O3 U1 U3 103.0(4) . . ?
O3 U1 U5 35.8(4) . 4_465 ?
O3 U1 U6 29.5(4) . 1_455 ?
O3 U1 O4 69.9(5) . . ?
O3 U1 O5 139.2(5) . . ?
O3 U1 O12 152.4(5) . 4_566 ?
O3 U1 O19 71.5(6) . 1_455 ?
O4 U1 U2 98.5(3) . . ?
O4 U1 U3 34.4(3) . . ?
O4 U1 U5 35.3(3) . 4_465 ?
O4 U1 U6 95.1(3) . 1_455 ?
O4 U1 O5 69.5(4) . . ?
O4 U1 O12 137.3(4) . 4_566 ?
O4 U1 O19 141.3(5) . 1_455 ?
O5 U1 U2 34.9(3) . . ?
O5 U1 U3 38.5(3) . . ?
O5 U1 U5 103.5(3) . 4_465 ?
O5 U1 U6 155.4(3) . 1_455 ?
O12 U1 U2 40.0(3) 4_566 . ?
O12 U1 U3 103.5(3) 4_566 . ?
O12 U1 U5 171.4(4) 4_566 4_465 ?
O12 U1 U6 126.6(3) 4_566 1_455 ?
O12 U1 O5 68.3(4) 4_566 . ?
O19 U1 U2 117.4(4) 1_455 . ?
O19 U1 U3 165.8(4) 1_455 . ?
O19 U1 U5 107.0(4) 1_455 4_465 ?
O19 U1 U6 49.5(4) 1_455 1_455 ?
O19 U1 O5 149.2(5) 1_455 . ?
O19 U1 O12 80.9(5) 1_455 4_566 ?
U1 U2 U3 55.16(3) . . ?
U3 U2 U1 68.35(3) 4_566 . ?
U3 U2 U3 121.94(3) 4_566 . ?
U4 U2 U1 129.19(4) 4_566 . ?
U4 U2 U3 154.64(3) 4_566 . ?
U4 U2 U3 62.96(3) 4_566 4_566 ?
O5 U2 U1 35.3(3) . . ?
O5 U2 U3 31.1(3) . . ?
O5 U2 U3 101.6(3) . 4_566 ?
O5 U2 U4 164.3(3) . 4_566 ?
O5 U2 O9 66.7(5) . . ?
O5 U2 O12 65.2(4) . 4_566 ?
O6 U2 U1 104.3(4) . . ?
O6 U2 U3 112.3(5) . . ?
O6 U2 U3 92.2(5) . 4_566 ?
O6 U2 U4 91.5(5) . 4_566 ?
O6 U2 O5 92.1(6) . . ?
O6 U2 O8 91.0(6) . . ?
O6 U2 O9 93.4(7) . . ?
O6 U2 O12 85.9(6) . 4_566 ?
O6 U2 O13 95.1(7) . 4_566 ?
O7 U2 U1 72.1(4) . . ?
O7 U2 U3 86.7(5) . 4_566 ?
O7 U2 U3 65.6(4) . . ?
O7 U2 U4 91.1(4) . 4_566 ?
O7 U2 O5 84.8(6) . . ?
O7 U2 O6 176.4(6) . . ?
O7 U2 O8 92.6(6) . . ?
O7 U2 O9 87.0(7) . . ?
O7 U2 O12 91.1(6) . 4_566 ?
O7 U2 O13 85.7(6) . 4_566 ?
O8 U2 U1 161.6(4) . . ?
O8 U2 U3 128.2(4) . . ?
O8 U2 U3 101.4(4) . 4_566 ?
O8 U2 U4 38.5(4) . 4_566 ?
O8 U2 O5 156.6(5) . . ?
O8 U2 O9 89.9(5) . . ?
O8 U2 O12 138.2(5) . 4_566 ?
O8 U2 O13 72.0(5) . 4_566 ?
O9 U2 U1 99.1(4) . . ?
O9 U2 U3 167.2(4) . 4_566 ?
O9 U2 U3 45.3(4) . . ?
O9 U2 U4 128.3(4) . 4_566 ?
O9 U2 O12 131.8(5) . 4_566 ?
O12 U2 U1 36.2(3) 4_566 . ?
O12 U2 U3 37.3(3) 4_566 4_566 ?
O12 U2 U3 90.8(3) 4_566 . ?
O12 U2 U4 99.9(3) 4_566 4_566 ?
O13 U2 U1 96.2(3) 4_566 . ?
O13 U2 U3 29.5(3) 4_566 4_566 ?
O13 U2 U3 143.6(4) 4_566 . ?
O13 U2 U4 33.7(3) 4_566 4_566 ?
O13 U2 O5 130.7(4) 4_566 . ?
O13 U2 O9 160.1(6) 4_566 . ?
O13 U2 O12 66.8(4) 4_566 4_566 ?
U1 U3 U2 60.75(3) . . ?
U1 U3 U2 162.47(3) . 4_565 ?
U1 U3 U4 130.05(3) . . ?
U2 U3 U2 125.02(3) 4_565 . ?
U2 U3 U4 57.42(3) 4_565 . ?
U4 U3 U2 69.47(4) . . ?
O4 U3 U1 36.5(3) . . ?
O4 U3 U2 97.3(3) . . ?
O4 U3 U2 134.2(3) . 4_565 ?
O4 U3 U4 166.3(3) . . ?
O4 U3 O5 72.6(4) . . ?
O4 U3 O9 131.0(4) . . ?
O4 U3 O12 92.2(5) . . ?
O5 U3 U1 39.7(3) . . ?
O5 U3 U2 31.6(3) . . ?
O5 U3 U2 153.2(3) . 4_565 ?
O5 U3 U4 95.9(3) . . ?
O5 U3 O9 58.8(4) . . ?
O5 U3 O12 164.7(4) . . ?
O9 U3 U1 95.3(3) . . ?
O9 U3 U2 94.5(3) . 4_565 ?
O9 U3 U2 35.7(3) . . ?
O9 U3 U4 37.1(3) . . ?
O10 U3 U1 104.4(4) . . ?
O10 U3 U2 89.6(4) . 4_565 ?
O10 U3 U2 108.6(4) . . ?
O10 U3 U4 94.5(4) . . ?
O10 U3 O4 92.8(6) . . ?
O10 U3 O5 90.1(6) . . ?
O10 U3 O9 92.7(6) . . ?
O10 U3 O11 178.7(6) . . ?
O10 U3 O12 92.0(6) . . ?
O10 U3 O13 89.5(6) . . ?
O11 U3 U1 76.7(4) . . ?
O11 U3 U2 89.4(4) . 4_565 ?
O11 U3 U2 71.4(4) . . ?
O11 U3 U4 84.3(4) . . ?
O11 U3 O4 88.4(6) . . ?
O11 U3 O5 90.5(6) . . ?
O11 U3 O9 86.6(6) . . ?
O11 U3 O12 87.7(6) . . ?
O11 U3 O13 89.2(6) . . ?
O12 U3 U1 125.4(3) . . ?
O12 U3 U2 42.0(3) . 4_565 ?
O12 U3 U2 156.7(4) . . ?
O12 U3 U4 99.0(3) . . ?
O12 U3 O9 136.1(4) . . ?
O13 U3 U1 155.8(4) . . ?
O13 U3 U2 30.6(4) . 4_565 ?
O13 U3 U2 96.3(4) . . ?
O13 U3 U4 27.1(4) . . ?
O13 U3 O4 164.7(5) . . ?
O13 U3 O5 122.6(5) . . ?
O13 U3 O9 63.9(5) . . ?
O13 U3 O12 72.6(5) . . ?
U2 U4 U3 59.62(3) 4_565 . ?
U2 U4 U5 130.62(4) 4_565 . ?
U5 U4 U3 165.72(3) . . ?
U6 U4 U2 69.21(3) . 4_565 ?
U6 U4 U3 128.82(3) . . ?
U6 U4 U5 62.62(3) . . ?
O8 U4 U2 34.3(3) 4_565 4_565 ?
O8 U4 U3 93.9(3) 4_565 . ?
O8 U4 U5 97.0(3) 4_565 . ?
O8 U4 U6 34.9(3) 4_565 . ?
O9 U4 U2 106.9(4) . 4_565 ?
O9 U4 U3 47.4(4) . . ?
O9 U4 U5 122.0(4) . . ?
O9 U4 U6 174.1(4) . . ?
O9 U4 O8 141.0(5) . 4_565 ?
O13 U4 U2 33.7(4) . 4_565 ?
O13 U4 U3 26.2(4) . . ?
O13 U4 U5 163.7(4) . . ?
O13 U4 U6 102.7(4) . . ?
O13 U4 O8 67.9(5) . 4_565 ?
O13 U4 O9 73.2(6) . . ?
O13 U4 O18 135.6(5) . . ?
O13 U4 O22 153.0(5) . 4_566 ?
O14 U4 U2 91.8(5) . 4_565 ?
O14 U4 U3 90.6(4) . . ?
O14 U4 U5 98.4(4) . . ?
O14 U4 U6 90.2(4) . . ?
O14 U4 O8 90.9(6) . 4_565 ?
O14 U4 O9 85.5(7) . . ?
O14 U4 O13 88.4(6) . . ?
O14 U4 O18 88.1(6) . . ?
O14 U4 O22 92.0(6) . 4_566 ?
O15 U4 U2 89.1(5) . 4_565 ?
O15 U4 U3 89.4(5) . . ?
O15 U4 U5 81.5(5) . . ?
O15 U4 U6 90.7(5) . . ?
O15 U4 O8 90.2(7) . 4_565 ?
O15 U4 O9 93.7(7) . . ?
O15 U4 O13 92.0(7) . . ?
O15 U4 O14 179.0(7) . . ?
O15 U4 O18 92.3(6) . . ?
O15 U4 O22 87.3(7) . 4_566 ?
O18 U4 U2 102.2(4) . 4_565 ?
O18 U4 U3 161.8(4) . . ?
O18 U4 U5 31.0(4) . . ?
O18 U4 U6 33.0(4) . . ?
O18 U4 O8 67.9(5) . 4_565 ?
O18 U4 O9 150.4(6) . . ?
O18 U4 O22 71.4(5) . 4_566 ?
O22 U4 U2 172.5(4) 4_566 4_565 ?
O22 U4 U3 126.9(4) 4_566 . ?
O22 U4 U5 42.2(4) 4_566 . ?
O22 U4 U6 104.3(4) 4_566 . ?
O22 U4 O8 139.1(4) 4_566 4_565 ?
O22 U4 O9 79.9(5) 4_566 . ?
U1 U5 U4 132.32(4) 4_666 . ?
U1 U5 U6 161.75(3) 4_666 . ?
U1 U5 U6 62.78(3) 4_666 4_566 ?
U4 U5 U6 56.61(3) . . ?
U6 U5 U4 69.84(3) 4_566 . ?
U6 U5 U6 124.90(3) 4_566 . ?
O3 U5 U1 35.6(3) 4_666 4_666 ?
O3 U5 U4 100.1(3) 4_666 . ?
O3 U5 U6 156.6(3) 4_666 . ?
O3 U5 U6 32.1(3) 4_666 4_566 ?
O3 U5 O19 152.9(6) 4_666 . ?
O3 U5 O22 63.9(4) 4_666 4_566 ?
O4 U5 U1 36.7(3) 4_666 4_666 ?
O4 U5 U4 166.6(4) 4_666 . ?
O4 U5 U6 99.3(3) 4_666 4_566 ?
O4 U5 U6 131.0(4) 4_666 . ?
O4 U5 O3 71.2(5) 4_666 4_666 ?
O4 U5 O19 82.3(6) 4_666 . ?
O4 U5 O22 135.0(4) 4_666 4_566 ?
O16 U5 U1 98.1(5) . 4_666 ?
O16 U5 U4 99.1(5) . . ?
O16 U5 U6 105.4(5) . 4_566 ?
O16 U5 U6 95.4(5) . . ?
O16 U5 O3 90.6(7) . 4_666 ?
O16 U5 O4 91.4(6) . 4_666 ?
O16 U5 O17 178.2(7) . . ?
O16 U5 O18 90.8(6) . . ?
O16 U5 O19 95.7(7) . . ?
O16 U5 O22 90.7(6) . 4_566 ?
O17 U5 U1 82.4(4) . 4_666 ?
O17 U5 U4 79.3(4) . . ?
O17 U5 U6 84.5(4) . . ?
O17 U5 U6 73.3(5) . 4_566 ?
O17 U5 O3 88.8(6) . 4_666 ?
O17 U5 O4 90.0(6) . 4_666 ?
O17 U5 O18 88.3(6) . . ?
O17 U5 O19 85.6(6) . . ?
O17 U5 O22 87.6(6) . 4_566 ?
O18 U5 U1 163.7(4) . 4_666 ?
O18 U5 U4 31.9(4) . . ?
O18 U5 U6 26.4(4) . . ?
O18 U5 U6 101.7(4) . 4_566 ?
O18 U5 O3 131.3(5) . 4_666 ?
O18 U5 O4 157.4(5) . 4_666 ?
O18 U5 O19 75.1(6) . . ?
O18 U5 O22 67.4(5) . 4_566 ?
O19 U5 U1 117.2(5) . 4_666 ?
O19 U5 U4 104.8(4) . . ?
O19 U5 U6 158.8(4) . 4_566 ?
O19 U5 U6 48.8(4) . . ?
O19 U5 O22 142.1(5) . 4_566 ?
O22 U5 U1 98.7(3) 4_566 4_666 ?
O22 U5 U4 37.3(3) 4_566 . ?
O22 U5 U6 93.4(3) 4_566 . ?
O22 U5 U6 37.5(3) 4_566 4_566 ?
U1 U6 U5 67.73(4) 1_655 . ?
U4 U6 U1 126.99(3) . 1_655 ?
U4 U6 U5 165.78(3) . 4_565 ?
U4 U6 U5 60.77(3) . . ?
U5 U6 U1 57.25(3) 4_565 1_655 ?
U5 U6 U5 124.93(3) 4_565 . ?
O3 U6 U1 30.1(4) 1_655 1_655 ?
O3 U6 U4 155.9(4) 1_655 . ?
O3 U6 U5 32.9(4) 1_655 4_565 ?
O3 U6 U5 95.1(4) 1_655 . ?
O3 U6 O22 69.8(5) 1_655 . ?
O8 U6 U1 165.6(4) 4_565 1_655 ?
O8 U6 U4 39.0(4) 4_565 . ?
O8 U6 U5 135.1(3) 4_565 4_565 ?
O8 U6 U5 99.2(3) 4_565 . ?
O8 U6 O3 164.3(5) 4_565 1_655 ?
O8 U6 O22 95.1(5) 4_565 . ?
O18 U6 U1 91.8(4) . 1_655 ?
O18 U6 U4 35.2(3) . . ?
O18 U6 U5 145.9(4) . 4_565 ?
O18 U6 U5 27.3(3) . . ?
O18 U6 O3 121.1(5) . 1_655 ?
O18 U6 O8 74.1(5) . 4_565 ?
O18 U6 O22 169.0(5) . . ?
O20 U6 U1 83.8(6) . 1_655 ?
O20 U6 U4 91.6(5) . . ?
O20 U6 U5 98.3(6) . . ?
O20 U6 U5 75.0(5) . 4_565 ?
O20 U6 O3 91.7(7) . 1_655 ?
O20 U6 O8 92.6(7) . 4_565 ?
O20 U6 O18 88.7(7) . . ?
O20 U6 O21 178.0(6) . . ?
O20 U6 O22 89.8(7) . . ?
O21 U6 U1 95.3(4) . 1_655 ?
O21 U6 U4 90.3(4) . . ?
O21 U6 U5 83.0(4) . . ?
O21 U6 U5 103.1(4) . 4_565 ?
O21 U6 O3 86.6(6) . 1_655 ?
O21 U6 O8 88.7(6) . 4_565 ?
O21 U6 O18 93.0(6) . . ?
O21 U6 O22 88.6(6) . . ?
O22 U6 U1 98.8(3) . 1_655 ?
O22 U6 U4 134.0(3) . . ?
O22 U6 U5 43.3(4) . 4_565 ?
O22 U6 U5 163.2(4) . . ?
O1W Tb1 O2 95.0(6) . . ?
O1W Tb1 O2W 69.3(7) . . ?
O1W Tb1 O3W 133.2(6) . . ?
O2W Tb1 O2 138.2(6) . . ?
O3W Tb1 O2 131.7(5) . . ?
O3W Tb1 O2W 71.8(7) . . ?
O4W Tb1 O1W 135.5(6) . . ?
O4W Tb1 O2 77.2(5) . . ?
O4W Tb1 O2W 141.0(6) . . ?
O4W Tb1 O3W 70.5(6) . . ?
O4W Tb1 O5W 70.8(6) . . ?
O5W Tb1 O1W 66.3(6) . . ?
O5W Tb1 O2 65.3(5) . . ?
O5W Tb1 O2W 131.4(6) . . ?
O5W Tb1 O3W 130.5(7) . . ?
O7 Tb1 O1W 70.8(6) . . ?
O7 Tb1 O2 70.4(4) . . ?
O7 Tb1 O2W 67.9(6) . . ?
O7 Tb1 O3W 116.3(6) . . ?
O7 Tb1 O4W 140.4(5) . . ?
O7 Tb1 O5W 113.2(6) . . ?
O11 Tb1 O1W 141.5(6) . . ?
O11 Tb1 O2 70.6(5) . . ?
O11 Tb1 O2W 97.4(6) . . ?
O11 Tb1 O3W 68.1(5) . . ?
O11 Tb1 O4W 77.6(6) . . ?
O11 Tb1 O5W 130.0(5) . . ?
O11 Tb1 O7 70.7(5) . . ?
O21 Tb1 O1W 76.6(6) 3_666 . ?
O21 Tb1 O2 138.0(4) 3_666 . ?
O21 Tb1 O2W 77.7(6) 3_666 . ?
O21 Tb1 O3W 70.5(5) 3_666 . ?
O21 Tb1 O4W 80.7(5) 3_666 . ?
O21 Tb1 O5W 73.8(5) 3_666 . ?
O21 Tb1 O7 138.9(5) 3_666 . ?
O21 Tb1 O11 137.6(5) 3_666 . ?
U1 O2 Tb1 152.3(7) . . ?
U1 O3 U5 108.6(6) . 4_465 ?
U6 O3 U1 120.4(7) 1_455 . ?
U6 O3 U5 115.0(6) 1_455 4_465 ?
U3 O4 U1 109.1(5) . . ?
U3 O4 U5 142.5(6) . 4_465 ?
U5 O4 U1 108.1(5) 4_465 . ?
U2 O5 U1 109.8(5) . . ?
U3 O5 U1 101.8(5) . . ?
U3 O5 U2 117.3(5) . . ?
U2 O7 Tb1 165.3(7) . . ?
U2 O8 U4 107.2(5) . 4_566 ?
U2 O8 U6 146.7(7) . 4_566 ?
U6 O8 U4 106.1(5) 4_566 4_566 ?
U2 O9 U3 99.0(6) . . ?
U4 O9 U2 144.2(9) . . ?
U4 O9 U3 95.5(6) . . ?
U3 O11 Tb1 157.1(8) . . ?
U1 O12 U2 103.9(5) 4_565 4_565 ?
U3 O12 U1 133.3(7) . 4_565 ?
U3 O12 U2 100.7(5) . 4_565 ?
U3 O13 U2 119.8(6) . 4_565 ?
U3 O13 U4 126.8(7) . . ?
U4 O13 U2 112.6(6) . 4_565 ?
U5 O18 U4 117.1(7) . . ?
U6 O18 U4 111.8(6) . . ?
U6 O18 U5 126.3(6) . . ?
U5 O19 U1 141.2(8) . 1_655 ?
U6 O21 Tb1 162.9(8) . 3_666 ?
U4 O22 U5 100.5(5) 4_565 4_565 ?
U6 O22 U4 136.4(7) . 4_565 ?
U6 O22 U5 99.2(5) . 4_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT971_p21byc_a            
;
PROBLEM: Check Calcd Resid. Dens.  0.89A   From O7              8.73 eA-3  
RESPONSE: The alert arises due to the ineffective absorption correction 
as a result of one-circle goniometer set up on the MX2 beamline at the 
Australian Synchrotron.
;
_vrf_PLAT973_p21byc_a            
;
PROBLEM: Check Calcd Positive Resid. Density on        U6       8.81 eA-3  
RESPONSE: The alert arises due to the ineffective absorption correction 
as a result of one-circle goniometer set up on the MX2 beamline at the 
Australian Synchrotron.
;
_vrf_PLAT975_p21byc_a            
;
PROBLEM: Check Calcd Resid. Dens.  0.53A   From O7              2.69 eA-3  
RESPONSE: TThe alert arises due to the ineffective absorption correction 
as a result of one-circle goniometer set up on the MX2 beamline at the 
Australian Synchrotron.
;
_vrf_PLAT972_p21byc_a            
;
PROBLEM: Check Calcd Resid. Dens.  0.99A   From U5             -3.21 eA-3  
RESPONSE: The alert arises due to the ineffective absorption correction 
as a result of one-circle goniometer set up on the MX2 beamline at the 
Australian Synchrotron.
;
# end Validation Reply Form
