
data_Ca_U(VI)_HPO3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'Calcium Uranyl Phosphite'
_chemical_melting_point          N/A
_chemical_formula_moiety         '[Ca1.81(UO2)0.19][(UO2)2(HPO3)4]*5H2O'
_chemical_formula_sum            'Ca1.81 O21 P4 U2.19'
_chemical_formula_weight         1052.72

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'
H H 0.0000 0.0000 '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'
Ca Ca 0.2262 0.3064 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2

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

_cell_length_a                   22.8646(15)
_cell_length_b                   6.6182(3)
_cell_length_c                   7.0309(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.762(4)
_cell_angle_gamma                90.00
_cell_volume                     1060.26(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    2384
_cell_measurement_theta_min      1.79
_cell_measurement_theta_max      27.50

_exptl_crystal_description       Plate
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.010
_exptl_crystal_density_meas      N/A
_exptl_crystal_density_diffrn    3.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             931
_exptl_absorpt_coefficient_mu    17.490
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5226
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0979
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         27.50
_reflns_number_total             2384
_reflns_number_gt                1919
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       smart
_computing_cell_refinement       'smart saint'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'

_refine_special_details          
; 
 The calcium position, when fully occupied, yields a NPD.  SEM/EDS on these 
 crystals only shows the presence of uranium, calcium, oxygen and phosphorus.  
 Since the sheet is an uranophane-type topology, the assumption was made that 
 the only substitution that could be made was a UO2(2+) for Ca(2+).  This 
 would agree with the added weight needed for the atom position not to return 
 with a NPD.  The two cation positions were allowed to freely refine and yielded 
 an approximately a 10% occupancy of the UO2(2+) on the Ca(2+) position.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0270P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.049(15)
_refine_ls_number_reflns         2384
_refine_ls_number_parameters     134
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0802
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_restrained_S_all      0.943
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.37579(2) 0.3795 0.12098(6) 0.01068(13) Uani 1 1 d . . .
Ca1 Ca 0.36270(12) 0.6631(4) -0.3833(3) 0.0165(10) Uani 0.905(4) 1 d P . .
U2 U 0.36270(12) 0.6631(4) -0.3833(3) 0.0165(10) Uani 0.095(4) 1 d P . .
P1 P 0.35218(19) -0.1596(5) 0.1164(4) 0.0123(10) Uani 1 1 d . . .
P2 P 0.3866(2) 0.1945(7) -0.3755(5) 0.0127(9) Uani 1 1 d . . .
O1 O 0.4534(5) 0.403(3) 0.1392(13) 0.024(3) Uani 1 1 d . . .
O2 O 0.2993(4) 0.3432(15) 0.1079(12) 0.016(3) Uani 1 1 d U . .
O3 O 0.3770(4) 0.3364(14) -0.2082(11) 0.013(2) Uani 1 1 d U . .
O4 O 0.3891(4) 0.0345(13) 0.1185(13) 0.011(2) Uani 1 1 d U . .
O5 O 0.3597(4) 0.7032(14) -0.0540(12) 0.0116(19) Uani 1 1 d U . .
O6 O 0.3665(4) -0.2949(14) 0.2886(11) 0.0100(19) Uani 1 1 d U . .
O7 O 0.3779(4) 0.3375(15) 0.4553(11) 0.016(2) Uani 1 1 d U . .
O8 O 0.3493(5) 1.001(2) -0.3899(15) 0.018(3) Uani 1 1 d U . .
O1W O 0.5000 -0.090(3) 0.0000 0.044(5) Uani 1 2 d S . .
O2W O 0.2595(5) 0.6273(18) -0.4101(16) 0.032(3) Uani 1 1 d . . .
O3W O 0.4633(5) 0.682(2) -0.3436(15) 0.032(3) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O2 1.759(10) . ?
U1 O1 1.776(11) . ?
U1 O4 2.304(9) . ?
U1 O3 2.335(8) . ?
U1 O7 2.363(8) . ?
U1 O6 2.474(9) 1_565 ?
U1 O5 2.483(9) . ?
U1 P1 3.098(4) 1_565 ?
U1 U2 3.992(2) 1_556 ?
U1 Ca1 3.992(2) 1_556 ?
U1 Ca1 4.001(2) . ?
Ca1 O8 2.259(14) . ?
Ca1 O3W 2.298(11) . ?
Ca1 O6 2.332(8) 1_564 ?
Ca1 O5 2.338(9) . ?
Ca1 O2W 2.363(12) . ?
Ca1 O7 2.474(10) 1_554 ?
Ca1 O3 2.497(9) . ?
Ca1 P2 3.149(6) . ?
Ca1 P2 3.559(6) 1_565 ?
Ca1 U1 3.992(2) 1_554 ?
P1 O6 1.519(9) . ?
P1 O5 1.524(9) 1_545 ?
P1 O4 1.537(10) . ?
P1 U1 3.098(4) 1_545 ?
P2 O7 1.520(9) 1_554 ?
P2 O3 1.535(9) . ?
P2 O8 1.536(13) 1_545 ?
P2 Ca1 3.559(6) 1_545 ?
O5 P1 1.524(9) 1_565 ?
O6 U2 2.332(8) 1_546 ?
O6 Ca1 2.332(8) 1_546 ?
O6 U1 2.474(9) 1_545 ?
O7 P2 1.520(9) 1_556 ?
O7 Ca1 2.474(10) 1_556 ?
O7 U2 2.474(10) 1_556 ?
O8 P2 1.536(13) 1_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
O2 U1 O1 177.0(7) . . ?
O2 U1 O4 89.8(4) . . ?
O1 U1 O4 87.4(7) . . ?
O2 U1 O3 91.5(4) . . ?
O1 U1 O3 89.3(4) . . ?
O4 U1 O3 81.9(3) . . ?
O2 U1 O7 88.5(4) . . ?
O1 U1 O7 90.0(4) . . ?
O4 U1 O7 84.2(3) . . ?
O3 U1 O7 166.1(3) . . ?
O2 U1 O6 91.1(4) . 1_565 ?
O1 U1 O6 90.8(6) . 1_565 ?
O4 U1 O6 152.1(3) . 1_565 ?
O3 U1 O6 126.0(3) . 1_565 ?
O7 U1 O6 67.9(3) . 1_565 ?
O2 U1 O5 89.2(4) . . ?
O1 U1 O5 93.8(6) . . ?
O4 U1 O5 150.0(3) . . ?
O3 U1 O5 68.2(3) . . ?
O7 U1 O5 125.7(3) . . ?
O6 U1 O5 57.9(3) 1_565 . ?
O2 U1 P1 87.9(3) . 1_565 ?
O1 U1 P1 95.0(6) . 1_565 ?
O4 U1 P1 177.4(3) . 1_565 ?
O3 U1 P1 97.3(2) . 1_565 ?
O7 U1 P1 96.6(3) . 1_565 ?
O6 U1 P1 29.0(2) 1_565 1_565 ?
O5 U1 P1 29.1(2) . 1_565 ?
O2 U1 U2 87.9(3) . 1_556 ?
O1 U1 U2 92.5(4) . 1_556 ?
O4 U1 U2 119.5(2) . 1_556 ?
O3 U1 U2 158.6(2) . 1_556 ?
O7 U1 U2 35.3(2) . 1_556 ?
O6 U1 U2 32.7(2) 1_565 1_556 ?
O5 U1 U2 90.5(2) . 1_556 ?
P1 U1 U2 61.33(7) 1_565 1_556 ?
O2 U1 Ca1 87.9(3) . 1_556 ?
O1 U1 Ca1 92.5(4) . 1_556 ?
O4 U1 Ca1 119.5(2) . 1_556 ?
O3 U1 Ca1 158.6(2) . 1_556 ?
O7 U1 Ca1 35.3(2) . 1_556 ?
O6 U1 Ca1 32.7(2) 1_565 1_556 ?
O5 U1 Ca1 90.5(2) . 1_556 ?
P1 U1 Ca1 61.33(7) 1_565 1_556 ?
U2 U1 Ca1 0.00(7) 1_556 1_556 ?
O2 U1 Ca1 91.0(3) . . ?
O1 U1 Ca1 91.4(4) . . ?
O4 U1 Ca1 117.3(2) . . ?
O3 U1 Ca1 35.4(2) . . ?
O7 U1 Ca1 158.5(2) . . ?
O6 U1 Ca1 90.6(2) 1_565 . ?
O5 U1 Ca1 32.8(2) . . ?
P1 U1 Ca1 61.88(7) 1_565 . ?
U2 U1 Ca1 123.20(7) 1_556 . ?
Ca1 U1 Ca1 123.20(7) 1_556 . ?
O8 Ca1 O3W 94.7(5) . . ?
O8 Ca1 O6 83.0(4) . 1_564 ?
O3W Ca1 O6 89.7(4) . 1_564 ?
O8 Ca1 O5 83.8(4) . . ?
O3W Ca1 O5 89.1(4) . . ?
O6 Ca1 O5 166.6(3) 1_564 . ?
O8 Ca1 O2W 88.0(4) . . ?
O3W Ca1 O2W 176.4(4) . . ?
O6 Ca1 O2W 93.0(4) 1_564 . ?
O5 Ca1 O2W 88.8(4) . . ?
O8 Ca1 O7 151.4(4) . 1_554 ?
O3W Ca1 O7 85.7(4) . 1_554 ?
O6 Ca1 O7 68.4(3) 1_564 1_554 ?
O5 Ca1 O7 124.8(3) . 1_554 ?
O2W Ca1 O7 93.1(4) . 1_554 ?
O8 Ca1 O3 151.7(4) . . ?
O3W Ca1 O3 84.1(4) . . ?
O6 Ca1 O3 125.2(3) 1_564 . ?
O5 Ca1 O3 67.9(3) . . ?
O2W Ca1 O3 92.4(4) . . ?
O7 Ca1 O3 56.9(3) 1_554 . ?
O8 Ca1 P2 177.8(3) . . ?
O3W Ca1 P2 83.1(4) . . ?
O6 Ca1 P2 96.5(3) 1_564 . ?
O5 Ca1 P2 96.5(3) . . ?
O2W Ca1 P2 94.2(3) . . ?
O7 Ca1 P2 28.3(2) 1_554 . ?
O3 Ca1 P2 28.7(2) . . ?
O8 Ca1 P2 16.6(3) . 1_565 ?
O3W Ca1 P2 78.1(4) . 1_565 ?
O6 Ca1 P2 83.1(2) 1_564 1_565 ?
O5 Ca1 P2 83.7(2) . 1_565 ?
O2W Ca1 P2 104.6(3) . 1_565 ?
O7 Ca1 P2 147.2(2) 1_554 1_565 ?
O3 Ca1 P2 146.6(2) . 1_565 ?
P2 Ca1 P2 161.23(16) . 1_565 ?
O8 Ca1 U1 117.9(3) . 1_554 ?
O3W Ca1 U1 89.1(3) . 1_554 ?
O6 Ca1 U1 35.0(2) 1_564 1_554 ?
O5 Ca1 U1 158.3(3) . 1_554 ?
O2W Ca1 U1 91.7(3) . 1_554 ?
O7 Ca1 U1 33.5(2) 1_554 1_554 ?
O3 Ca1 U1 90.4(2) . 1_554 ?
P2 Ca1 U1 61.75(8) . 1_554 ?
P2 Ca1 U1 117.11(8) 1_565 1_554 ?
O8 Ca1 U1 118.9(3) . . ?
O3W Ca1 U1 85.2(3) . . ?
O6 Ca1 U1 157.9(3) 1_564 . ?
O5 Ca1 U1 35.1(2) . . ?
O2W Ca1 U1 91.4(3) . . ?
O7 Ca1 U1 89.7(2) 1_554 . ?
O3 Ca1 U1 32.81(19) . . ?
P2 Ca1 U1 61.46(8) . . ?
P2 Ca1 U1 116.73(8) 1_565 . ?
U1 Ca1 U1 123.20(7) 1_554 . ?
O6 P1 O5 104.1(5) . 1_545 ?
O6 P1 O4 113.8(5) . . ?
O5 P1 O4 114.1(5) 1_545 . ?
O6 P1 U1 52.1(3) . 1_545 ?
O5 P1 U1 52.5(4) 1_545 1_545 ?
O4 P1 U1 136.7(4) . 1_545 ?
O7 P2 O3 101.6(5) 1_554 . ?
O7 P2 O8 115.5(6) 1_554 1_545 ?
O3 P2 O8 116.5(6) . 1_545 ?
O7 P2 Ca1 50.4(4) 1_554 . ?
O3 P2 Ca1 51.3(4) . . ?
O8 P2 Ca1 136.4(5) 1_545 . ?
O7 P2 Ca1 126.4(4) 1_554 1_545 ?
O3 P2 Ca1 125.8(4) . 1_545 ?
O8 P2 Ca1 24.8(5) 1_545 1_545 ?
Ca1 P2 Ca1 161.23(16) . 1_545 ?
P2 O3 U1 148.1(6) . . ?
P2 O3 Ca1 100.0(4) . . ?
U1 O3 Ca1 111.8(4) . . ?
P1 O4 U1 139.1(6) . . ?
P1 O5 Ca1 149.4(6) 1_565 . ?
P1 O5 U1 98.4(4) 1_565 . ?
Ca1 O5 U1 112.2(4) . . ?
P1 O6 U2 146.6(6) . 1_546 ?
P1 O6 Ca1 146.6(6) . 1_546 ?
U2 O6 Ca1 0.00(16) 1_546 1_546 ?
P1 O6 U1 98.9(4) . 1_545 ?
U2 O6 U1 112.3(4) 1_546 1_545 ?
Ca1 O6 U1 112.3(4) 1_546 1_545 ?
P2 O7 U1 147.4(6) 1_556 . ?
P2 O7 Ca1 101.4(4) 1_556 1_556 ?
U1 O7 Ca1 111.2(4) . 1_556 ?
P2 O7 U2 101.4(4) 1_556 1_556 ?
U1 O7 U2 111.2(4) . 1_556 ?
Ca1 O7 U2 0.00(14) 1_556 1_556 ?
P2 O8 Ca1 138.6(7) 1_565 . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.585
_refine_diff_density_min         -2.198
_refine_diff_density_rms         0.315

data_Sr_U(VI)_HPO3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'Strontium Uranyl Phosphite'
_chemical_melting_point          N/A
_chemical_formula_moiety         Sr[(UO2)(HPO3)2]*2H2O
_chemical_formula_sum            'H2 O10 P2 Sr U'
_chemical_formula_weight         549.61

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'
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'
Sr Sr -1.5307 3.2498 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.746(2)
_cell_length_b                   8.651(2)
_cell_length_c                   8.723(2)
_cell_angle_alpha                98.81(2)
_cell_angle_beta                 108.52(2)
_cell_angle_gamma                110.153(18)
_cell_volume                     497.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2933
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      30.52

_exptl_crystal_description       Plate
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_size_max          0.032
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.010
_exptl_crystal_density_meas      N/A
_exptl_crystal_density_diffrn    3.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             484
_exptl_absorpt_coefficient_mu    21.983
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8741
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         30.52
_reflns_number_total             2933
_reflns_number_gt                2397
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       smart
_computing_cell_refinement       'smart saint'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'

_refine_special_details          
; 
 Hydrogen atom positions were found from the difference map and then refined.  
 The hydrogen ADP is then fixed and refined again.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0415P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2933
_refine_ls_number_parameters     133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0900
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.77197(5) 0.17368(4) 0.51945(4) 0.01064(9) Uani 1 1 d . . .
Sr1 Sr 0.69343(11) 0.75552(9) 0.09689(10) 0.01309(16) Uani 1 1 d . . .
P1 P 0.7613(3) -0.0731(3) 0.7493(3) 0.0122(4) Uani 1 1 d . . .
H1 H 0.801(14) -0.235(12) 0.714(13) 0.015 Uiso 1 1 d . . .
P2 P 0.7031(3) 0.5057(3) 0.3462(3) 0.0116(4) Uani 1 1 d . . .
H2 H 0.595(15) 0.546(12) 0.441(13) 0.014 Uiso 1 1 d . . .
O1 O 0.7432(9) -0.0528(8) 0.9153(8) 0.0175(13) Uani 1 1 d . . .
O2 O 0.5772(9) -0.0756(8) 0.6042(8) 0.0168(13) Uani 1 1 d . . .
O3 O 0.5487(9) 0.4832(7) 0.1798(8) 0.0158(12) Uani 1 1 d . . .
O4 O 0.7554(9) 0.3498(7) 0.3487(8) 0.0158(12) Uani 1 1 d . . .
O5 O 0.9346(8) 0.0715(8) 0.7401(8) 0.0145(12) Uani 1 1 d . . .
O6 O 0.7604(9) 0.0154(7) 0.3518(8) 0.0161(12) Uani 1 1 d . . .
O7 O 0.7728(10) 0.3289(8) 0.6811(8) 0.0211(14) Uani 1 1 d . . .
O8 O 1.1119(9) 0.3253(7) 0.6039(9) 0.0197(13) Uani 1 1 d . . .
O1W O 0.1130(11) 0.3778(9) 0.0348(10) 0.0313(17) Uani 1 1 d . . .
O2W O 0.3499(10) 0.7816(8) 0.0056(9) 0.0221(14) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O7 1.789(7) . ?
U1 O6 1.800(6) . ?
U1 O4 2.295(5) . ?
U1 O8 2.300(6) . ?
U1 O2 2.341(6) 2_656 ?
U1 O5 2.413(5) . ?
U1 O2 2.535(6) . ?
U1 P1 3.143(2) . ?
U1 Sr1 4.1886(16) 2_766 ?
Sr1 O1 2.482(6) 1_564 ?
Sr1 O5 2.517(6) 2_766 ?
Sr1 O3 2.557(6) 2_665 ?
Sr1 O3 2.559(6) . ?
Sr1 O1W 2.604(7) 2_665 ?
Sr1 O2W 2.625(6) . ?
Sr1 O6 2.684(6) 1_565 ?
Sr1 O8 2.891(6) 2_766 ?
Sr1 P2 3.294(2) . ?
Sr1 P1 3.677(2) 1_564 ?
Sr1 Sr1 4.092(2) 2_665 ?
Sr1 U1 4.1886(16) 2_766 ?
P1 O1 1.488(7) . ?
P1 O5 1.522(6) . ?
P1 O2 1.569(6) . ?
P1 Sr1 3.677(2) 1_546 ?
P1 H1 1.54(9) . ?
P2 O3 1.492(6) . ?
P2 O8 1.531(6) 2_766 ?
P2 O4 1.538(6) . ?
P2 H2 1.44(9) . ?
O1 Sr1 2.482(6) 1_546 ?
O2 U1 2.341(6) 2_656 ?
O3 Sr1 2.557(6) 2_665 ?
O5 Sr1 2.517(6) 2_766 ?
O6 Sr1 2.683(6) 1_545 ?
O8 P2 1.531(6) 2_766 ?
O8 Sr1 2.891(6) 2_766 ?
O1W Sr1 2.604(7) 2_665 ?

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
O7 U1 O6 177.6(3) . . ?
O7 U1 O4 89.5(2) . . ?
O6 U1 O4 89.8(2) . . ?
O7 U1 O8 90.3(3) . . ?
O6 U1 O8 91.9(3) . . ?
O4 U1 O8 83.0(2) . . ?
O7 U1 O2 87.3(3) . 2_656 ?
O6 U1 O2 90.3(3) . 2_656 ?
O4 U1 O2 81.7(2) . 2_656 ?
O8 U1 O2 164.5(2) . 2_656 ?
O7 U1 O5 87.6(2) . . ?
O6 U1 O5 94.0(2) . . ?
O4 U1 O5 155.9(2) . . ?
O8 U1 O5 73.1(2) . . ?
O2 U1 O5 122.06(19) 2_656 . ?
O7 U1 O2 92.2(2) . . ?
O6 U1 O2 87.2(2) . . ?
O4 U1 O2 146.4(2) . . ?
O8 U1 O2 130.5(2) . . ?
O2 U1 O2 64.9(2) 2_656 . ?
O5 U1 O2 57.73(19) . . ?
O7 U1 P1 89.1(2) . . ?
O6 U1 P1 91.47(18) . . ?
O4 U1 P1 175.71(15) . . ?
O8 U1 P1 101.05(15) . . ?
O2 U1 P1 94.19(14) 2_656 . ?
O5 U1 P1 28.05(14) . . ?
O2 U1 P1 29.69(14) . . ?
O7 U1 Sr1 82.6(2) . 2_766 ?
O6 U1 Sr1 99.7(2) . 2_766 ?
O4 U1 Sr1 123.29(15) . 2_766 ?
O8 U1 Sr1 41.30(16) . 2_766 ?
O2 U1 Sr1 152.72(14) 2_656 2_766 ?
O5 U1 Sr1 32.59(13) . 2_766 ?
O2 U1 Sr1 90.18(14) . 2_766 ?
P1 U1 Sr1 60.51(4) . 2_766 ?
O1 Sr1 O5 82.90(19) 1_564 2_766 ?
O1 Sr1 O3 85.6(2) 1_564 2_665 ?
O5 Sr1 O3 138.9(2) 2_766 2_665 ?
O1 Sr1 O3 159.3(2) 1_564 . ?
O5 Sr1 O3 113.99(18) 2_766 . ?
O3 Sr1 O3 73.7(2) 2_665 . ?
O1 Sr1 O1W 83.9(2) 1_564 2_665 ?
O5 Sr1 O1W 70.2(2) 2_766 2_665 ?
O3 Sr1 O1W 69.4(2) 2_665 2_665 ?
O3 Sr1 O1W 90.5(2) . 2_665 ?
O1 Sr1 O2W 80.1(2) 1_564 . ?
O5 Sr1 O2W 142.6(2) 2_766 . ?
O3 Sr1 O2W 72.5(2) 2_665 . ?
O3 Sr1 O2W 91.54(19) . . ?
O1W Sr1 O2W 139.6(2) 2_665 . ?
O1 Sr1 O6 91.90(19) 1_564 1_565 ?
O5 Sr1 O6 70.52(19) 2_766 1_565 ?
O3 Sr1 O6 149.39(19) 2_665 1_565 ?
O3 Sr1 O6 104.80(19) . 1_565 ?
O1W Sr1 O6 140.7(2) 2_665 1_565 ?
O2W Sr1 O6 77.0(2) . 1_565 ?
O1 Sr1 O8 144.95(19) 1_564 2_766 ?
O5 Sr1 O8 62.06(17) 2_766 2_766 ?
O3 Sr1 O8 120.79(17) 2_665 2_766 ?
O3 Sr1 O8 53.50(17) . 2_766 ?
O1W Sr1 O8 84.9(2) 2_665 2_766 ?
O2W Sr1 O8 127.26(19) . 2_766 ?
O6 Sr1 O8 76.48(18) 1_565 2_766 ?
O1 Sr1 P2 170.35(15) 1_564 . ?
O5 Sr1 P2 89.11(13) 2_766 . ?
O3 Sr1 P2 97.01(13) 2_665 . ?
O3 Sr1 P2 25.83(14) . . ?
O1W Sr1 P2 88.34(18) 2_665 . ?
O2W Sr1 P2 109.50(15) . . ?
O6 Sr1 P2 90.52(13) 1_565 . ?
O8 Sr1 P2 27.70(12) 2_766 . ?
O1 Sr1 P1 16.88(15) 1_564 1_564 ?
O5 Sr1 P1 86.36(13) 2_766 1_564 ?
O3 Sr1 P1 72.75(14) 2_665 1_564 ?
O3 Sr1 P1 145.29(15) . 1_564 ?
O1W Sr1 P1 69.42(18) 2_665 1_564 ?
O2W Sr1 P1 86.89(15) . 1_564 ?
O6 Sr1 P1 108.57(13) 1_565 1_564 ?
O8 Sr1 P1 144.93(13) 2_766 1_564 ?
P2 Sr1 P1 157.53(6) . 1_564 ?
O1 Sr1 Sr1 122.48(15) 1_564 2_665 ?
O5 Sr1 Sr1 136.47(13) 2_766 2_665 ?
O3 Sr1 Sr1 36.89(13) 2_665 2_665 ?
O3 Sr1 Sr1 36.85(14) . 2_665 ?
O1W Sr1 Sr1 77.67(17) 2_665 2_665 ?
O2W Sr1 Sr1 80.17(15) . 2_665 ?
O6 Sr1 Sr1 134.22(13) 1_565 2_665 ?
O8 Sr1 Sr1 87.01(12) 2_766 2_665 ?
P2 Sr1 Sr1 60.88(5) . 2_665 ?
P1 Sr1 Sr1 109.19(5) 1_564 2_665 ?
O1 Sr1 U1 113.61(15) 1_564 2_766 ?
O5 Sr1 U1 31.08(12) 2_766 2_766 ?
O3 Sr1 U1 133.07(13) 2_665 2_766 ?
O3 Sr1 U1 82.97(13) . 2_766 ?
O1W Sr1 U1 70.70(17) 2_665 2_766 ?
O2W Sr1 U1 149.49(15) . 2_766 ?
O6 Sr1 U1 75.51(13) 1_565 2_766 ?
O8 Sr1 U1 31.67(12) 2_766 2_766 ?
P2 Sr1 U1 58.08(4) . 2_766 ?
P1 Sr1 U1 114.29(4) 1_564 2_766 ?
Sr1 Sr1 U1 110.49(4) 2_665 2_766 ?
O1 P1 O5 116.2(4) . . ?
O1 P1 O2 113.0(3) . . ?
O5 P1 O2 101.3(3) . . ?
O1 P1 U1 129.7(3) . . ?
O5 P1 U1 48.2(2) . . ?
O2 P1 U1 53.1(2) . . ?
O1 P1 Sr1 29.0(2) . 1_546 ?
O5 P1 Sr1 132.7(2) . 1_546 ?
O2 P1 Sr1 120.2(2) . 1_546 ?
U1 P1 Sr1 158.05(7) . 1_546 ?
O1 P1 H1 107(4) . . ?
O5 P1 H1 105(3) . . ?
O2 P1 H1 114(4) . . ?
U1 P1 H1 123(4) . . ?
Sr1 P1 H1 79(4) 1_546 . ?
O3 P2 O8 109.7(3) . 2_766 ?
O3 P2 O4 112.7(4) . . ?
O8 P2 O4 112.5(3) 2_766 . ?
O3 P2 Sr1 48.4(2) . . ?
O8 P2 Sr1 61.4(2) 2_766 . ?
O4 P2 Sr1 133.8(3) . . ?
O3 P2 H2 94(4) . . ?
O8 P2 H2 104(4) 2_766 . ?
O4 P2 H2 122(4) . . ?
Sr1 P2 H2 103(4) . . ?
P1 O1 Sr1 134.1(4) . 1_546 ?
P1 O2 U1 146.4(3) . 2_656 ?
P1 O2 U1 97.2(3) . . ?
U1 O2 U1 115.1(2) 2_656 . ?
P2 O3 Sr1 138.6(3) . 2_665 ?
P2 O3 Sr1 105.8(3) . . ?
Sr1 O3 Sr1 106.3(2) 2_665 . ?
P2 O4 U1 135.9(4) . . ?
P1 O5 U1 103.7(3) . . ?
P1 O5 Sr1 139.3(3) . 2_766 ?
U1 O5 Sr1 116.3(2) . 2_766 ?
U1 O6 Sr1 172.5(3) . 1_545 ?
P2 O8 U1 151.2(4) 2_766 . ?
P2 O8 Sr1 91.0(3) 2_766 2_766 ?
U1 O8 Sr1 107.0(2) . 2_766 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 U1 P1 O1 5.2(4) . . . . ?
O6 U1 P1 O1 -172.5(4) . . . . ?
O4 U1 P1 O1 -66(2) . . . . ?
O8 U1 P1 O1 95.3(4) . . . . ?
O2 U1 P1 O1 -82.1(4) 2_656 . . . ?
O5 U1 P1 O1 91.6(5) . . . . ?
O2 U1 P1 O1 -90.8(5) . . . . ?
Sr1 U1 P1 O1 87.1(3) 2_766 . . . ?
O7 U1 P1 O5 -86.5(4) . . . . ?
O6 U1 P1 O5 95.8(4) . . . . ?
O4 U1 P1 O5 -158(2) . . . . ?
O8 U1 P1 O5 3.6(4) . . . . ?
O2 U1 P1 O5 -173.8(4) 2_656 . . . ?
O2 U1 P1 O5 177.6(5) . . . . ?
Sr1 U1 P1 O5 -4.5(3) 2_766 . . . ?
O7 U1 P1 O2 95.9(4) . . . . ?
O6 U1 P1 O2 -81.8(4) . . . . ?
O4 U1 P1 O2 25(2) . . . . ?
O8 U1 P1 O2 -174.0(3) . . . . ?
O2 U1 P1 O2 8.6(5) 2_656 . . . ?
O5 U1 P1 O2 -177.6(5) . . . . ?
Sr1 U1 P1 O2 177.9(3) 2_766 . . . ?
O7 U1 P1 Sr1 16.0(3) . . . 1_546 ?
O6 U1 P1 Sr1 -161.6(3) . . . 1_546 ?
O4 U1 P1 Sr1 -55(2) . . . 1_546 ?
O8 U1 P1 Sr1 106.2(3) . . . 1_546 ?
O2 U1 P1 Sr1 -71.2(2) 2_656 . . 1_546 ?
O5 U1 P1 Sr1 102.5(4) . . . 1_546 ?
O2 U1 P1 Sr1 -79.9(3) . . . 1_546 ?
Sr1 U1 P1 Sr1 98.0(2) 2_766 . . 1_546 ?
O1 Sr1 P2 O3 -130.9(10) 1_564 . . . ?
O5 Sr1 P2 O3 -164.9(3) 2_766 . . . ?
O3 Sr1 P2 O3 -25.7(4) 2_665 . . . ?
O1W Sr1 P2 O3 -94.7(4) 2_665 . . . ?
O2W Sr1 P2 O3 48.2(4) . . . . ?
O6 Sr1 P2 O3 124.6(3) 1_565 . . . ?
O8 Sr1 P2 O3 -176.8(4) 2_766 . . . ?
P1 Sr1 P2 O3 -86.7(3) 1_564 . . . ?
Sr1 Sr1 P2 O3 -17.9(3) 2_665 . . . ?
U1 Sr1 P2 O3 -162.9(3) 2_766 . . . ?
O1 Sr1 P2 O8 45.9(10) 1_564 . . 2_766 ?
O5 Sr1 P2 O8 11.9(3) 2_766 . . 2_766 ?
O3 Sr1 P2 O8 151.1(3) 2_665 . . 2_766 ?
O3 Sr1 P2 O8 176.8(4) . . . 2_766 ?
O1W Sr1 P2 O8 82.1(3) 2_665 . . 2_766 ?
O2W Sr1 P2 O8 -135.0(3) . . . 2_766 ?
O6 Sr1 P2 O8 -58.6(3) 1_565 . . 2_766 ?
P1 Sr1 P2 O8 90.1(3) 1_564 . . 2_766 ?
Sr1 Sr1 P2 O8 158.9(3) 2_665 . . 2_766 ?
U1 Sr1 P2 O8 13.9(3) 2_766 . . 2_766 ?
O1 Sr1 P2 O4 -48.7(10) 1_564 . . . ?
O5 Sr1 P2 O4 -82.7(4) 2_766 . . . ?
O3 Sr1 P2 O4 56.5(4) 2_665 . . . ?
O3 Sr1 P2 O4 82.2(5) . . . . ?
O1W Sr1 P2 O4 -12.5(4) 2_665 . . . ?
O2W Sr1 P2 O4 130.4(4) . . . . ?
O6 Sr1 P2 O4 -153.2(4) 1_565 . . . ?
O8 Sr1 P2 O4 -94.6(5) 2_766 . . . ?
P1 Sr1 P2 O4 -4.5(4) 1_564 . . . ?
Sr1 Sr1 P2 O4 64.3(3) 2_665 . . . ?
U1 Sr1 P2 O4 -80.7(3) 2_766 . . . ?
O5 P1 O1 Sr1 -132.2(4) . . . 1_546 ?
O2 P1 O1 Sr1 111.2(5) . . . 1_546 ?
U1 P1 O1 Sr1 171.6(2) . . . 1_546 ?
O1 P1 O2 U1 -41.0(8) . . . 2_656 ?
O5 P1 O2 U1 -166.1(6) . . . 2_656 ?
U1 P1 O2 U1 -164.3(8) . . . 2_656 ?
Sr1 P1 O2 U1 -9.5(8) 1_546 . . 2_656 ?
O1 P1 O2 U1 123.3(3) . . . . ?
O5 P1 O2 U1 -1.8(3) . . . . ?
Sr1 P1 O2 U1 154.79(11) 1_546 . . . ?
O7 U1 O2 P1 -84.4(3) . . . . ?
O6 U1 O2 P1 97.9(3) . . . . ?
O4 U1 O2 P1 -176.7(3) . . . . ?
O8 U1 O2 P1 7.8(4) . . . . ?
O2 U1 O2 P1 -170.5(5) 2_656 . . . ?
O5 U1 O2 P1 1.3(3) . . . . ?
Sr1 U1 O2 P1 -1.9(3) 2_766 . . . ?
O7 U1 O2 U1 86.0(3) . . . 2_656 ?
O6 U1 O2 U1 -91.7(3) . . . 2_656 ?
O4 U1 O2 U1 -6.3(5) . . . 2_656 ?
O8 U1 O2 U1 178.3(2) . . . 2_656 ?
O2 U1 O2 U1 0.0 2_656 . . 2_656 ?
O5 U1 O2 U1 171.8(4) . . . 2_656 ?
P1 U1 O2 U1 170.5(5) . . . 2_656 ?
Sr1 U1 O2 U1 168.6(2) 2_766 . . 2_656 ?
O8 P2 O3 Sr1 136.5(5) 2_766 . . 2_665 ?
O4 P2 O3 Sr1 10.3(6) . . . 2_665 ?
Sr1 P2 O3 Sr1 139.5(7) . . . 2_665 ?
O8 P2 O3 Sr1 -3.0(4) 2_766 . . . ?
O4 P2 O3 Sr1 -129.2(3) . . . . ?
O1 Sr1 O3 P2 159.0(4) 1_564 . . . ?
O5 Sr1 O3 P2 16.6(4) 2_766 . . . ?
O3 Sr1 O3 P2 153.4(5) 2_665 . . . ?
O1W Sr1 O3 P2 85.0(3) 2_665 . . . ?
O2W Sr1 O3 P2 -135.3(3) . . . . ?
O6 Sr1 O3 P2 -58.4(3) 1_565 . . . ?
O8 Sr1 O3 P2 1.9(3) 2_766 . . . ?
P1 Sr1 O3 P2 137.9(2) 1_564 . . . ?
Sr1 Sr1 O3 P2 153.4(5) 2_665 . . . ?
U1 Sr1 O3 P2 14.6(3) 2_766 . . . ?
O1 Sr1 O3 Sr1 5.6(7) 1_564 . . 2_665 ?
O5 Sr1 O3 Sr1 -136.8(2) 2_766 . . 2_665 ?
O3 Sr1 O3 Sr1 0.0 2_665 . . 2_665 ?
O1W Sr1 O3 Sr1 -68.3(2) 2_665 . . 2_665 ?
O2W Sr1 O3 Sr1 71.3(2) . . . 2_665 ?
O6 Sr1 O3 Sr1 148.2(2) 1_565 . . 2_665 ?
O8 Sr1 O3 Sr1 -151.5(3) 2_766 . . 2_665 ?
P2 Sr1 O3 Sr1 -153.4(5) . . . 2_665 ?
P1 Sr1 O3 Sr1 -15.5(4) 1_564 . . 2_665 ?
U1 Sr1 O3 Sr1 -138.82(19) 2_766 . . 2_665 ?
O3 P2 O4 U1 -128.1(5) . . . . ?
O8 P2 O4 U1 107.2(5) 2_766 . . . ?
Sr1 P2 O4 U1 178.5(2) . . . . ?
O7 U1 O4 P2 -16.2(5) . . . . ?
O6 U1 O4 P2 161.5(5) . . . . ?
O8 U1 O4 P2 -106.6(5) . . . . ?
O2 U1 O4 P2 71.1(5) 2_656 . . . ?
O5 U1 O4 P2 -99.1(6) . . . . ?
O2 U1 O4 P2 76.9(6) . . . . ?
P1 U1 O4 P2 55(2) . . . . ?
Sr1 U1 O4 P2 -97.0(5) 2_766 . . . ?
O1 P1 O5 U1 -120.9(3) . . . . ?
O2 P1 O5 U1 2.0(4) . . . . ?
Sr1 P1 O5 U1 -150.21(14) 1_546 . . . ?
O1 P1 O5 Sr1 48.9(6) . . . 2_766 ?
O2 P1 O5 Sr1 171.8(5) . . . 2_766 ?
U1 P1 O5 Sr1 169.9(7) . . . 2_766 ?
Sr1 P1 O5 Sr1 19.7(7) 1_546 . . 2_766 ?
O7 U1 O5 P1 92.7(4) . . . . ?
O6 U1 O5 P1 -85.6(3) . . . . ?
O4 U1 O5 P1 176.0(4) . . . . ?
O8 U1 O5 P1 -176.3(4) . . . . ?
O2 U1 O5 P1 7.3(4) 2_656 . . . ?
O2 U1 O5 P1 -1.4(3) . . . . ?
Sr1 U1 O5 P1 172.6(5) 2_766 . . . ?
O7 U1 O5 Sr1 -80.0(3) . . . 2_766 ?
O6 U1 O5 Sr1 101.8(3) . . . 2_766 ?
O4 U1 O5 Sr1 3.3(7) . . . 2_766 ?
O8 U1 O5 Sr1 11.1(3) . . . 2_766 ?
O2 U1 O5 Sr1 -165.3(2) 2_656 . . 2_766 ?
O2 U1 O5 Sr1 -174.1(4) . . . 2_766 ?
P1 U1 O5 Sr1 -172.6(5) . . . 2_766 ?
O7 U1 O6 Sr1 -35(8) . . . 1_545 ?
O4 U1 O6 Sr1 -106(2) . . . 1_545 ?
O8 U1 O6 Sr1 171(2) . . . 1_545 ?
O2 U1 O6 Sr1 -25(2) 2_656 . . 1_545 ?
O5 U1 O6 Sr1 97(2) . . . 1_545 ?
O2 U1 O6 Sr1 40(2) . . . 1_545 ?
P1 U1 O6 Sr1 69(2) . . . 1_545 ?
Sr1 U1 O6 Sr1 130(2) 2_766 . . 1_545 ?
O7 U1 O8 P2 -48.0(9) . . . 2_766 ?
O6 U1 O8 P2 130.9(9) . . . 2_766 ?
O4 U1 O8 P2 41.4(9) . . . 2_766 ?
O2 U1 O8 P2 33.0(15) 2_656 . . 2_766 ?
O5 U1 O8 P2 -135.4(9) . . . 2_766 ?
O2 U1 O8 P2 -141.1(8) . . . 2_766 ?
P1 U1 O8 P2 -137.2(8) . . . 2_766 ?
Sr1 U1 O8 P2 -126.4(10) 2_766 . . 2_766 ?
O7 U1 O8 Sr1 78.4(3) . . . 2_766 ?
O6 U1 O8 Sr1 -102.7(3) . . . 2_766 ?
O4 U1 O8 Sr1 167.8(3) . . . 2_766 ?
O2 U1 O8 Sr1 159.4(7) 2_656 . . 2_766 ?
O5 U1 O8 Sr1 -9.0(2) . . . 2_766 ?
O2 U1 O8 Sr1 -14.7(4) . . . 2_766 ?
P1 U1 O8 Sr1 -10.8(2) . . . 2_766 ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        30.52
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         2.397
_refine_diff_density_min         -2.453
_refine_diff_density_rms         0.384

data_Ba_U(VI)_PO3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'Barium Uranyl Phosphite'
_chemical_melting_point          N/A
_chemical_formula_moiety         Ba2[(UO2)2(HPO3)4]*5H2O
_chemical_formula_sum            'Ba2 H4 O21 P4 U2'
_chemical_formula_weight         1214.65

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'
H H 0.0000 0.0000 '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'
Ba Ba -0.3244 2.2819 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   10.5731(5)
_cell_length_b                   16.6827(8)
_cell_length_c                   13.3432(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.273(2)
_cell_angle_gamma                90.00
_cell_volume                     2162.07(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6696
_cell_measurement_theta_min      1.22
_cell_measurement_theta_max      30.54

_exptl_crystal_description       Plate
_exptl_crystal_colour            'Light Yellow'
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.015
_exptl_crystal_density_meas      N/A
_exptl_crystal_density_diffrn    3.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112
_exptl_absorpt_coefficient_mu    18.912
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            71341
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         30.54
_reflns_number_total             6696
_reflns_number_gt                6294
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       smart
_computing_cell_refinement       'smart saint'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'

_refine_special_details          
; 
 Hydrogen atom positions were found from the difference map and then refined.  
 The hydrogen ADP is then fixed and refined again.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0393P)²+22.4143P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6696
_refine_ls_number_parameters     275
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0760
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.72022(3) 0.240686(15) 0.24181(2) 0.00799(6) Uani 1 1 d . . .
U2 U 0.72055(3) 0.745107(15) 0.25276(2) 0.00960(6) Uani 1 1 d . . .
Ba1 Ba 0.73242(4) 0.49679(3) 0.14772(3) 0.00811(8) Uani 1 1 d . . .
Ba2 Ba 0.83379(4) 0.99875(2) 0.36151(3) 0.00738(7) Uani 1 1 d . . .
P1 P 0.9339(2) 0.84232(10) 0.61439(14) 0.0101(3) Uani 1 1 d . . .
H1 H 0.920(10) 0.775(5) 0.543(6) 0.012 Uiso 1 1 d . . .
P2 P 0.43483(19) 0.61442(10) 0.12221(13) 0.0081(3) Uani 1 1 d . . .
H2 H 0.410(11) 0.676(5) 0.062(6) 0.010 Uiso 1 1 d . . .
P3 P 0.5575(2) 0.83103(11) 0.37383(15) 0.0109(3) Uani 1 1 d . . .
H3 H 0.632(10) 0.840(5) 0.462(7) 0.013 Uiso 1 1 d . . .
P4 P 0.9462(2) 1.16341(10) 0.63598(14) 0.0083(3) Uani 1 1 d . . .
H4 H 0.920(10) 1.222(5) 0.590(6) 0.010 Uiso 1 1 d . . .
O1 O 0.8970(6) 0.9216(3) 0.5556(4) 0.0125(9) Uani 1 1 d . . .
O2 O 0.5357(6) 0.7440(3) 0.3271(4) 0.0116(9) Uani 1 1 d . . .
O3 O 0.8162(6) 0.6987(3) 0.3816(4) 0.0169(10) Uani 1 1 d . . .
O4 O 0.9013(6) 1.0905(3) 0.5630(4) 0.0109(9) Uani 1 1 d . . .
O5 O 0.5894(5) 0.6294(3) 0.1851(5) 0.0107(10) Uani 1 1 d . . .
O6 O 0.6565(6) 0.8696(3) 0.3303(5) 0.0131(10) Uani 1 1 d . . .
O7 O 0.6913(6) 0.1969(3) 0.1123(4) 0.0144(10) Uani 1 1 d . . .
O8 O 0.8684(6) 0.3312(3) 0.2124(5) 0.0130(10) Uani 1 1 d . . .
O9 O 0.8980(6) 0.8371(3) 0.2947(5) 0.0127(11) Uani 1 1 d . . .
O10 O 0.4083(6) 0.5323(3) 0.0694(4) 0.0109(8) Uani 1 1 d . . .
O11 O 0.6249(6) 0.7899(4) 0.1253(5) 0.0181(12) Uani 1 1 d . . .
O12 O 0.7500(6) 0.2853(3) 0.3700(5) 0.0174(11) Uani 1 1 d . . .
O13 O 0.3541(5) 0.6263(3) 0.1955(5) 0.0094(9) Uani 1 1 d . . .
O14 O 0.4142(6) 0.8654(3) 0.3412(5) 0.0126(10) Uani 1 1 d . . .
O15 O 0.8491(7) 0.8288(4) 0.6844(6) 0.0220(13) Uani 1 1 d U . .
O16 O 1.0873(6) 0.8386(3) 0.6852(5) 0.0129(11) Uani 1 1 d U . .
O1W O 1.0272(6) 0.5005(4) 0.2885(4) 0.0245(12) Uani 1 1 d . . .
O2W O 0.7667(9) 0.5033(5) 0.3637(6) 0.043(2) Uani 1 1 d . . .
O3W O 0.5921(9) 0.5834(4) 0.4414(5) 0.0353(15) Uani 1 1 d . . .
O4W O 0.6252(8) 0.9754(4) 0.1514(6) 0.0374(18) Uani 1 1 d . . .
O5W O 0.9239(15) 0.3987(6) 0.5374(8) 0.085(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 O12 1.775(6) . ?
U1 O7 1.787(5) . ?
U1 O16 2.296(6) 3_766 ?
U1 O8 2.318(5) . ?
U1 O13 2.340(5) 2_645 ?
U1 O2 2.491(6) 2_645 ?
U1 O14 2.517(5) 2_645 ?
U1 P3 3.1139(19) 2_645 ?
U1 Ba2 4.3321(5) 1_545 ?
U1 Ba1 4.4693(5) . ?
U2 O11 1.765(6) . ?
U2 O3 1.790(5) . ?
U2 O15 2.276(6) 4_575 ?
U2 O9 2.314(5) . ?
U2 O5 2.340(5) . ?
U2 O2 2.517(6) . ?
U2 O6 2.529(5) . ?
U2 P3 3.1361(19) . ?
U2 Ba1 4.3909(5) . ?
Ba1 O14 2.722(5) 2_645 ?
Ba1 O10 2.727(4) 3_665 ?
Ba1 O2W 2.761(7) . ?
Ba1 O5 2.833(5) . ?
Ba1 O1 2.843(6) 4_575 ?
Ba1 O4 2.861(5) 4_575 ?
Ba1 O1W 2.936(6) . ?
Ba1 O8 3.077(5) . ?
Ba1 O15 3.123(7) 4_575 ?
Ba1 O10 3.218(6) . ?
Ba1 P4 3.5435(18) 4_575 ?
Ba1 P1 3.562(2) 4_575 ?
Ba2 O1 2.729(5) . ?
Ba2 O6 2.778(6) . ?
Ba2 O13 2.804(5) 2_655 ?
Ba2 O4W 2.826(7) . ?
Ba2 O1W 2.914(6) 2_755 ?
Ba2 O4 2.926(5) . ?
Ba2 O1 2.934(6) 3_776 ?
Ba2 O4 2.974(6) 3_776 ?
Ba2 O16 2.976(5) 3_776 ?
Ba2 O9 3.001(5) . ?
Ba2 O10 3.095(6) 2_655 ?
Ba2 P2 3.5106(19) 2_655 ?
P1 O1 1.507(5) . ?
P1 O16 1.522(6) . ?
P1 O15 1.545(6) . ?
P1 Ba2 3.5418(19) 3_776 ?
P1 Ba1 3.562(2) 4_576 ?
P2 O10 1.515(5) . ?
P2 O5 1.534(6) . ?
P2 O13 1.544(5) . ?
P2 Ba2 3.5106(19) 2_645 ?
P3 O14 1.515(6) . ?
P3 O6 1.525(6) . ?
P3 O2 1.560(5) . ?
P3 U1 3.1139(19) 2_655 ?
P4 O4 1.512(5) . ?
P4 O9 1.538(6) 3_776 ?
P4 O8 1.545(6) 4_576 ?
P4 Ba1 3.5436(18) 4_576 ?
P4 Ba2 3.5593(19) 3_776 ?
O1 Ba1 2.843(6) 4_576 ?
O1 Ba2 2.934(6) 3_776 ?
O2 U1 2.491(6) 2_655 ?
O4 Ba1 2.861(5) 4_576 ?
O4 Ba2 2.974(6) 3_776 ?
O8 P4 1.545(5) 4_575 ?
O9 P4 1.538(6) 3_776 ?
O10 Ba1 2.726(4) 3_665 ?
O10 Ba2 3.095(6) 2_645 ?
O13 U1 2.340(5) 2_655 ?
O13 Ba2 2.803(5) 2_645 ?
O14 U1 2.517(5) 2_655 ?
O14 Ba1 2.722(5) 2_655 ?
O15 U2 2.276(6) 4_576 ?
O15 Ba1 3.123(7) 4_576 ?
O16 U1 2.296(6) 3_766 ?
O16 Ba2 2.976(5) 3_776 ?
O1W Ba2 2.914(6) 2_745 ?

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
O12 U1 O7 179.3(3) . . ?
O12 U1 O16 92.4(2) . 3_766 ?
O7 U1 O16 87.7(2) . 3_766 ?
O12 U1 O8 90.9(2) . . ?
O7 U1 O8 88.4(2) . . ?
O16 U1 O8 84.36(19) 3_766 . ?
O12 U1 O13 87.4(2) . 2_645 ?
O7 U1 O13 93.4(2) . 2_645 ?
O16 U1 O13 75.25(18) 3_766 2_645 ?
O8 U1 O13 159.43(19) . 2_645 ?
O12 U1 O2 95.7(2) . 2_645 ?
O7 U1 O2 84.6(2) . 2_645 ?
O16 U1 O2 145.18(17) 3_766 2_645 ?
O8 U1 O2 129.15(18) . 2_645 ?
O13 U1 O2 71.40(17) 2_645 2_645 ?
O12 U1 O14 86.1(2) . 2_645 ?
O7 U1 O14 93.5(2) . 2_645 ?
O16 U1 O14 156.16(18) 3_766 2_645 ?
O8 U1 O14 71.88(18) . 2_645 ?
O13 U1 O14 128.35(17) 2_645 2_645 ?
O2 U1 O14 58.45(16) 2_645 2_645 ?
O12 U1 P3 92.8(2) . 2_645 ?
O7 U1 P3 87.18(19) . 2_645 ?
O16 U1 P3 173.32(15) 3_766 2_645 ?
O8 U1 P3 99.74(14) . 2_645 ?
O13 U1 P3 100.81(13) 2_645 2_645 ?
O2 U1 P3 29.76(11) 2_645 2_645 ?
O14 U1 P3 28.79(13) 2_645 2_645 ?
O12 U1 Ba2 96.72(19) . 1_545 ?
O7 U1 Ba2 83.82(17) . 1_545 ?
O16 U1 Ba2 40.27(13) 3_766 1_545 ?
O8 U1 Ba2 124.17(14) . 1_545 ?
O13 U1 Ba2 36.09(12) 2_645 1_545 ?
O2 U1 Ba2 105.04(11) 2_645 1_545 ?
O14 U1 Ba2 163.48(12) 2_645 1_545 ?
P3 U1 Ba2 134.70(4) 2_645 1_545 ?
O12 U1 Ba1 81.75(18) . . ?
O7 U1 Ba1 97.58(16) . . ?
O16 U1 Ba1 123.41(13) 3_766 . ?
O8 U1 Ba1 39.96(14) . . ?
O13 U1 Ba1 158.56(12) 2_645 . ?
O2 U1 Ba1 91.29(11) 2_645 . ?
O14 U1 Ba1 32.84(12) 2_645 . ?
P3 U1 Ba1 61.60(4) 2_645 . ?
Ba2 U1 Ba1 163.667(9) 1_545 . ?
O11 U2 O3 179.3(3) . . ?
O11 U2 O15 92.8(3) . 4_575 ?
O3 U2 O15 87.1(3) . 4_575 ?
O11 U2 O9 93.0(2) . . ?
O3 U2 O9 87.6(2) . . ?
O15 U2 O9 84.3(2) 4_575 . ?
O11 U2 O5 87.2(2) . . ?
O3 U2 O5 92.1(2) . . ?
O15 U2 O5 75.8(2) 4_575 . ?
O9 U2 O5 160.11(18) . . ?
O11 U2 O2 98.3(2) . . ?
O3 U2 O2 81.4(2) . . ?
O15 U2 O2 146.5(2) 4_575 . ?
O9 U2 O2 126.21(17) . . ?
O5 U2 O2 73.27(17) . . ?
O11 U2 O6 84.4(2) . . ?
O3 U2 O6 96.0(2) . . ?
O15 U2 O6 155.2(2) 4_575 . ?
O9 U2 O6 71.30(18) . . ?
O5 U2 O6 128.43(18) . . ?
O2 U2 O6 57.95(17) . . ?
O11 U2 P3 94.62(19) . . ?
O3 U2 P3 85.4(2) . . ?
O15 U2 P3 172.27(19) 4_575 . ?
O9 U2 P3 97.49(14) . . ?
O5 U2 P3 102.32(13) . . ?
O2 U2 P3 29.53(11) . . ?
O6 U2 P3 28.76(13) . . ?
O11 U2 Ba1 99.78(19) . . ?
O3 U2 Ba1 79.73(16) . . ?
O15 U2 Ba1 42.61(16) 4_575 . ?
O9 U2 Ba1 125.45(13) . . ?
O5 U2 Ba1 35.49(12) . . ?
O2 U2 Ba1 104.10(11) . . ?
O6 U2 Ba1 162.05(13) . . ?
P3 U2 Ba1 133.35(4) . . ?
O14 Ba1 O10 80.26(17) 2_645 3_665 ?
O14 Ba1 O2W 79.5(2) 2_645 . ?
O10 Ba1 O2W 155.1(2) 3_665 . ?
O14 Ba1 O5 105.30(15) 2_645 . ?
O10 Ba1 O5 102.77(16) 3_665 . ?
O2W Ba1 O5 69.2(2) . . ?
O14 Ba1 O1 150.26(15) 2_645 4_575 ?
O10 Ba1 O1 78.26(15) 3_665 4_575 ?
O2W Ba1 O1 125.6(2) . 4_575 ?
O5 Ba1 O1 99.35(15) . 4_575 ?
O14 Ba1 O4 93.98(15) 2_645 4_575 ?
O10 Ba1 O4 69.72(15) 3_665 4_575 ?
O2W Ba1 O4 125.97(19) . 4_575 ?
O5 Ba1 O4 158.00(15) . 4_575 ?
O1 Ba1 O4 59.27(13) 4_575 4_575 ?
O14 Ba1 O1W 117.76(17) 2_645 . ?
O10 Ba1 O1W 132.77(16) 3_665 . ?
O2W Ba1 O1W 70.3(2) . . ?
O5 Ba1 O1W 112.12(17) . . ?
O1 Ba1 O1W 65.80(15) 4_575 . ?
O4 Ba1 O1W 65.97(16) 4_575 . ?
O14 Ba1 O8 58.32(15) 2_645 . ?
O10 Ba1 O8 97.84(15) 3_665 . ?
O2W Ba1 O8 83.6(2) . . ?
O5 Ba1 O8 151.00(15) . . ?
O1 Ba1 O8 104.69(15) 4_575 . ?
O4 Ba1 O8 50.07(14) 4_575 . ?
O1W Ba1 O8 65.12(17) . . ?
O14 Ba1 O15 160.04(16) 2_645 4_575 ?
O10 Ba1 O15 110.39(17) 3_665 4_575 ?
O2W Ba1 O15 85.4(2) . 4_575 ?
O5 Ba1 O15 56.65(15) . 4_575 ?
O1 Ba1 O15 49.44(14) 4_575 4_575 ?
O4 Ba1 O15 105.46(15) 4_575 4_575 ?
O1W Ba1 O15 68.05(18) . 4_575 ?
O8 Ba1 O15 132.92(15) . 4_575 ?
O14 Ba1 O10 67.03(14) 2_645 . ?
O10 Ba1 O10 67.89(16) 3_665 . ?
O2W Ba1 O10 90.90(18) . . ?
O5 Ba1 O10 48.65(14) . . ?
O1 Ba1 O10 121.75(14) 4_575 . ?
O4 Ba1 O10 135.75(13) 4_575 . ?
O1W Ba1 O10 158.27(14) . . ?
O8 Ba1 O10 125.18(13) . . ?
O15 Ba1 O10 100.56(14) 4_575 . ?
O14 Ba1 P4 77.42(12) 2_645 4_575 ?
O10 Ba1 P4 84.75(11) 3_665 4_575 ?
O2W Ba1 P4 104.64(17) . 4_575 ?
O5 Ba1 P4 172.29(12) . 4_575 ?
O1 Ba1 P4 80.34(11) 4_575 4_575 ?
O4 Ba1 P4 24.46(9) 4_575 4_575 ?
O1W Ba1 P4 60.64(13) . 4_575 ?
O8 Ba1 P4 25.78(10) . 4_575 ?
O15 Ba1 P4 119.36(11) 4_575 4_575 ?
O10 Ba1 P4 137.78(9) . 4_575 ?
O14 Ba1 P1 174.26(12) 2_645 4_575 ?
O10 Ba1 P1 95.96(11) 3_665 4_575 ?
O2W Ba1 P1 105.22(19) . 4_575 ?
O5 Ba1 P1 79.68(11) . 4_575 ?
O1 Ba1 P1 24.03(9) 4_575 4_575 ?
O4 Ba1 P1 80.61(11) 4_575 4_575 ?
O1W Ba1 P1 61.83(12) . 4_575 ?
O8 Ba1 P1 118.40(10) . 4_575 ?
O15 Ba1 P1 25.67(11) 4_575 4_575 ?
O10 Ba1 P1 115.67(9) . 4_575 ?
P4 Ba1 P1 98.01(4) 4_575 4_575 ?
O1 Ba2 O6 70.97(17) . . ?
O1 Ba2 O13 119.83(17) . 2_655 ?
O6 Ba2 O13 100.62(15) . 2_655 ?
O1 Ba2 O4W 132.8(2) . . ?
O6 Ba2 O4W 61.9(2) . . ?
O13 Ba2 O4W 69.13(19) 2_655 . ?
O1 Ba2 O1W 130.99(18) . 2_755 ?
O6 Ba2 O1W 113.48(17) . 2_755 ?
O13 Ba2 O1W 107.55(16) 2_655 2_755 ?
O4W Ba2 O1W 74.2(2) . 2_755 ?
O1 Ba2 O4 59.70(13) . . ?
O6 Ba2 O4 116.69(15) . . ?
O13 Ba2 O4 75.05(16) 2_655 . ?
O4W Ba2 O4 142.64(19) . . ?
O1W Ba2 O4 128.27(17) 2_755 . ?
O1 Ba2 O1 91.09(15) . 3_776 ?
O6 Ba2 O1 154.84(15) . 3_776 ?
O13 Ba2 O1 103.67(15) 2_655 3_776 ?
O4W Ba2 O1 134.17(19) . 3_776 ?
O1W Ba2 O1 64.94(16) 2_755 3_776 ?
O4 Ba2 O1 64.44(14) . 3_776 ?
O1 Ba2 O4 66.27(15) . 3_776 ?
O6 Ba2 O4 98.73(15) . 3_776 ?
O13 Ba2 O4 160.64(14) 2_655 3_776 ?
O4W Ba2 O4 121.88(18) . 3_776 ?
O1W Ba2 O4 64.83(14) 2_755 3_776 ?
O4 Ba2 O4 95.48(14) . 3_776 ?
O1 Ba2 O4 57.02(13) 3_776 3_776 ?
O1 Ba2 O16 130.19(16) . 3_776 ?
O6 Ba2 O16 154.73(17) . 3_776 ?
O13 Ba2 O16 58.55(14) 2_655 3_776 ?
O4W Ba2 O16 95.23(19) . 3_776 ?
O1W Ba2 O16 65.66(17) 2_755 3_776 ?
O4 Ba2 O16 74.25(15) . 3_776 ?
O1 Ba2 O16 49.85(14) 3_776 3_776 ?
O4 Ba2 O16 102.89(14) 3_776 3_776 ?
O1 Ba2 O9 81.87(16) . . ?
O6 Ba2 O9 58.44(15) . . ?
O13 Ba2 O9 145.14(16) 2_655 . ?
O4W Ba2 O9 76.17(19) . . ?
O1W Ba2 O9 64.56(17) 2_755 . ?
O4 Ba2 O9 137.84(15) . . ?
O1 Ba2 O9 102.68(15) 3_776 . ?
O4 Ba2 O9 50.02(14) 3_776 . ?
O16 Ba2 O9 129.94(14) 3_776 . ?
O1 Ba2 O10 73.96(15) . 2_655 ?
O6 Ba2 O10 66.21(14) . 2_655 ?
O13 Ba2 O10 50.43(13) 2_655 2_655 ?
O4W Ba2 O10 84.69(19) . 2_655 ?
O1W Ba2 O10 154.65(14) 2_755 2_655 ?
O4 Ba2 O10 64.02(15) . 2_655 ?
O1 Ba2 O10 126.81(14) 3_776 2_655 ?
O4 Ba2 O10 140.22(12) 3_776 2_655 ?
O16 Ba2 O10 103.34(14) 3_776 2_655 ?
O9 Ba2 O10 124.18(14) . 2_655 ?
O1 Ba2 P2 95.82(13) . 2_655 ?
O6 Ba2 P2 85.48(12) . 2_655 ?
O13 Ba2 P2 25.28(11) 2_655 2_655 ?
O4W Ba2 P2 78.69(16) . 2_655 ?
O1W Ba2 P2 132.60(12) 2_755 2_655 ?
O4 Ba2 P2 64.24(12) . 2_655 ?
O1 Ba2 P2 114.58(11) 3_776 2_655 ?
O4 Ba2 P2 158.56(9) 3_776 2_655 ?
O16 Ba2 P2 79.19(11) 3_776 2_655 ?
O9 Ba2 P2 142.72(11) . 2_655 ?
O10 Ba2 P2 25.53(9) 2_655 2_655 ?
O1 P1 O16 110.6(3) . . ?
O1 P1 O15 110.5(4) . . ?
O16 P1 O15 110.4(3) . . ?
O1 P1 Ba2 54.4(2) . 3_776 ?
O16 P1 Ba2 56.2(2) . 3_776 ?
O15 P1 Ba2 127.0(3) . 3_776 ?
O1 P1 Ba1 50.2(2) . 4_576 ?
O16 P1 Ba1 119.8(2) . 4_576 ?
O15 P1 Ba1 61.1(3) . 4_576 ?
Ba2 P1 Ba1 81.49(4) 3_776 4_576 ?
O10 P2 O5 111.3(3) . . ?
O10 P2 O13 111.3(3) . . ?
O5 P2 O13 111.6(3) . . ?
O10 P2 Ba2 61.7(2) . 2_645 ?
O5 P2 Ba2 140.2(2) . 2_645 ?
O13 P2 Ba2 50.8(2) . 2_645 ?
O10 P2 Ba1 63.0(2) . . ?
O5 P2 Ba1 48.4(2) . . ?
O13 P2 Ba1 133.6(2) . . ?
Ba2 P2 Ba1 113.07(4) 2_645 . ?
O14 P3 O6 119.3(3) . . ?
O14 P3 O2 105.3(3) . . ?
O6 P3 O2 104.8(3) . . ?
O14 P3 U1 53.2(2) . 2_655 ?
O6 P3 U1 132.0(2) . 2_655 ?
O2 P3 U1 52.4(2) . 2_655 ?
O14 P3 U2 135.7(2) . . ?
O6 P3 U2 52.9(2) . . ?
O2 P3 U2 52.7(2) . . ?
U1 P3 U2 97.25(5) 2_655 . ?
O4 P4 O9 111.8(3) . 3_776 ?
O4 P4 O8 111.0(3) . 4_576 ?
O9 P4 O8 109.0(3) 3_776 4_576 ?
O4 P4 Ba1 51.6(2) . 4_576 ?
O9 P4 Ba1 121.3(2) 3_776 4_576 ?
O8 P4 Ba1 60.0(2) 4_576 4_576 ?
O4 P4 Ba2 55.4(2) . 3_776 ?
O9 P4 Ba2 56.6(2) 3_776 3_776 ?
O8 P4 Ba2 123.7(2) 4_576 3_776 ?
Ba1 P4 Ba2 81.51(4) 4_576 3_776 ?
P1 O1 Ba2 145.4(3) . . ?
P1 O1 Ba1 105.8(3) . 4_576 ?
Ba2 O1 Ba1 102.82(17) . 4_576 ?
P1 O1 Ba2 100.9(3) . 3_776 ?
Ba2 O1 Ba2 88.91(15) . 3_776 ?
Ba1 O1 Ba2 106.76(15) 4_576 3_776 ?
P3 O2 U1 97.8(3) . 2_655 ?
P3 O2 U2 97.8(3) . . ?
U1 O2 U2 138.9(2) 2_655 . ?
P4 O4 Ba1 103.9(2) . 4_576 ?
P4 O4 Ba2 155.9(3) . . ?
Ba1 O4 Ba2 97.63(15) 4_576 . ?
P4 O4 Ba2 99.8(3) . 3_776 ?
Ba1 O4 Ba2 105.22(15) 4_576 3_776 ?
Ba2 O4 Ba2 84.52(14) . 3_776 ?
P2 O5 U2 133.3(3) . . ?
P2 O5 Ba1 107.7(3) . . ?
U2 O5 Ba1 115.85(19) . . ?
P3 O6 U2 98.3(3) . . ?
P3 O6 Ba2 142.5(3) . . ?
U2 O6 Ba2 115.1(2) . . ?
P4 O8 U1 136.2(3) 4_575 . ?
P4 O8 Ba1 94.2(2) 4_575 . ?
U1 O8 Ba1 111.10(19) . . ?
P4 O9 U2 135.7(3) 3_776 . ?
P4 O9 Ba2 98.1(2) 3_776 . ?
U2 O9 Ba2 114.25(19) . . ?
P2 O10 Ba1 125.3(3) . 3_665 ?
P2 O10 Ba2 92.7(2) . 2_645 ?
Ba1 O10 Ba2 96.66(16) 3_665 2_645 ?
P2 O10 Ba1 92.2(2) . . ?
Ba1 O10 Ba1 112.11(16) 3_665 . ?
Ba2 O10 Ba1 140.31(16) 2_645 . ?
P2 O13 U1 132.7(3) . 2_655 ?
P2 O13 Ba2 103.9(3) . 2_645 ?
U1 O13 Ba2 114.45(19) 2_655 2_645 ?
P3 O14 U1 98.0(2) . 2_655 ?
P3 O14 Ba1 144.7(3) . 2_655 ?
U1 O14 Ba1 117.1(2) 2_655 2_655 ?
P1 O15 U2 154.5(4) . 4_576 ?
P1 O15 Ba1 93.3(3) . 4_576 ?
U2 O15 Ba1 107.8(2) 4_576 4_576 ?
P1 O16 U1 146.7(4) . 3_766 ?
P1 O16 Ba2 98.7(3) . 3_776 ?
U1 O16 Ba2 109.8(2) 3_766 3_776 ?
Ba2 O1W Ba1 104.87(16) 2_745 . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        30.54
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         6.542
_refine_diff_density_min         -2.912
_refine_diff_density_rms         0.317

data_Ba_U(IV)_PO4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'Barium Uranium(IV) Phosphate'
_chemical_melting_point          N/A
_chemical_formula_moiety         Ba[U(PO4)2]
_chemical_formula_sum            'Ba O9 P2 U'
_chemical_formula_weight         581.31

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 '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'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I41/amd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'y+1/4, x+3/4, -z+1/4'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1/2'
'y+3/4, x+5/4, -z+3/4'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z-1/2'
'-x, y, z'
'-y-1/4, -x-3/4, z-1/4'
'y-1/4, x-1/4, z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'-y+1/4, -x-1/4, z+1/4'
'y+1/4, x+1/4, z-1/4'

_cell_length_a                   6.8496(15)
_cell_length_b                   6.8496(15)
_cell_length_c                   17.566(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     824.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    312
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      28.89

_exptl_crystal_description       Plate
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.020
_exptl_crystal_density_meas      N/A
_exptl_crystal_density_diffrn    4.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    24.784
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_process_details   SHELTXPREP

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4663
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         28.89
_reflns_number_total             312
_reflns_number_gt                275
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       smart
_computing_cell_refinement       'smart saint'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0603P)²+52.0253P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         312
_refine_ls_number_parameters     29
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1269
_refine_ls_wR_factor_gt          0.1247
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_restrained_S_all      1.192
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.0000 0.7500 0.1250 0.0197(4) Uani 1 8 d S . .
Ba1A Ba 0.2500 0.7500 -0.2500 0.0484(15) Uani 0.39 4 d SP . .
Ba1B Ba 0.0000 0.7500 -0.2371(8) 0.052(6) Uani 0.11 4 d SP . .
P1 P 0.0000 0.7500 -0.0543(4) 0.0329(15) Uani 1 4 d S . .
O1 O -0.171(3) 0.7500 0.0024(8) 0.054(4) Uani 1 2 d S . .
O2 O 0.0000 0.572(2) -0.1055(8) 0.063(6) Uani 1 2 d S . .
O1W O 0.0000 0.7500 -0.3750 0.078(13) Uani 1 8 d S . .


_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 O2 2.229(15) 12_454 ?
U1 O2 2.229(15) 17_565 ?
U1 O2 2.229(15) 3 ?
U1 O2 2.229(15) 26 ?
U1 O1 2.453(15) 27_465 ?
U1 O1 2.453(15) 20_666 ?
U1 O1 2.453(15) 10_464 ?
U1 O1 2.453(15) . ?
U1 P1 3.150(7) . ?
U1 P1 3.150(7) 27_465 ?
U1 Ba1B 3.950(7) 3 ?
U1 Ba1B 3.950(7) 17_575 ?
Ba1A Ba1B 1.727(2) 25_564 ?
Ba1A Ba1B 1.727(2) . ?
Ba1A O1W 2.7845(4) 25_564 ?
Ba1A O1W 2.7845(4) . ?
Ba1A O1 2.828(14) 28_665 ?
Ba1A O1 2.828(14) 4_454 ?
Ba1A O1 2.828(14) 19_565 ?
Ba1A O1 2.828(14) 11_554 ?
Ba1A O2 3.297(13) . ?
Ba1A O2 3.297(13) 18_655 ?
Ba1A O2 3.297(13) 10_464 ?
Ba1A O2 3.297(13) 25_564 ?
Ba1B Ba1A 1.727(2) 10_464 ?
Ba1B O1 2.258(18) 4_454 ?
Ba1B O1 2.258(18) 11_554 ?
Ba1B O1W 2.423(15) . ?
Ba1B O2 2.614(19) . ?
Ba1B O2 2.614(19) 10_464 ?
Ba1B P1 3.209(16) . ?
Ba1B Ba1B 3.455(4) 25_464 ?
Ba1B Ba1B 3.455(4) 25_564 ?
Ba1B P1 3.623(5) 11_544 ?
Ba1B P1 3.623(5) 11_554 ?
P1 O2 1.517(14) 10_464 ?
P1 O2 1.517(14) . ?
P1 O1 1.540(17) . ?
P1 O1 1.540(17) 10_464 ?
P1 Ba1B 3.623(5) 3_655 ?
P1 Ba1B 3.623(5) 3 ?
O1 Ba1B 2.258(18) 3 ?
O1 Ba1A 2.828(14) 12_354 ?
O1 Ba1A 2.828(14) 3 ?
O2 U1 2.229(15) 17_565 ?
O2 Ba1A 3.297(13) 10_464 ?
O1W Ba1B 2.423(15) 27_464 ?
O1W Ba1A 2.7845(4) 11_544 ?
O1W Ba1A 2.7845(4) 10_464 ?
O1W Ba1A 2.7845(4) 4_464 ?

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
O2 U1 O2 91.35(11) 12_454 17_565 ?
O2 U1 O2 162.3(7) 12_454 3 ?
O2 U1 O2 91.35(11) 17_565 3 ?
O2 U1 O2 91.35(11) 12_454 26 ?
O2 U1 O2 162.3(7) 17_565 26 ?
O2 U1 O2 91.35(11) 3 26 ?
O2 U1 O1 82.2(3) 12_454 27_465 ?
O2 U1 O1 127.4(5) 17_565 27_465 ?
O2 U1 O1 82.2(3) 3 27_465 ?
O2 U1 O1 70.2(6) 26 27_465 ?
O2 U1 O1 82.2(3) 12_454 20_666 ?
O2 U1 O1 70.2(6) 17_565 20_666 ?
O2 U1 O1 82.2(3) 3 20_666 ?
O2 U1 O1 127.4(5) 26 20_666 ?
O1 U1 O1 57.2(8) 27_465 20_666 ?
O2 U1 O1 70.2(6) 12_454 10_464 ?
O2 U1 O1 82.2(3) 17_565 10_464 ?
O2 U1 O1 127.4(6) 3 10_464 ?
O2 U1 O1 82.2(3) 26 10_464 ?
O1 U1 O1 140.4(5) 27_465 10_464 ?
O1 U1 O1 140.4(5) 20_666 10_464 ?
O2 U1 O1 127.4(6) 12_454 . ?
O2 U1 O1 82.2(3) 17_565 . ?
O2 U1 O1 70.2(6) 3 . ?
O2 U1 O1 82.2(3) 26 . ?
O1 U1 O1 140.4(5) 27_465 . ?
O1 U1 O1 140.4(5) 20_666 . ?
O1 U1 O1 57.2(8) 10_464 . ?
O2 U1 P1 98.8(4) 12_454 . ?
O2 U1 P1 81.2(4) 17_565 . ?
O2 U1 P1 98.8(4) 3 . ?
O2 U1 P1 81.2(4) 26 . ?
O1 U1 P1 151.4(4) 27_465 . ?
O1 U1 P1 151.4(4) 20_666 . ?
O1 U1 P1 28.6(4) 10_464 . ?
O1 U1 P1 28.6(4) . . ?
O2 U1 P1 81.2(4) 12_454 27_465 ?
O2 U1 P1 98.8(4) 17_565 27_465 ?
O2 U1 P1 81.2(4) 3 27_465 ?
O2 U1 P1 98.8(4) 26 27_465 ?
O1 U1 P1 28.6(4) 27_465 27_465 ?
O1 U1 P1 28.6(4) 20_666 27_465 ?
O1 U1 P1 151.4(4) 10_464 27_465 ?
O1 U1 P1 151.4(4) . 27_465 ?
P1 U1 P1 180.0 . 27_465 ?
O2 U1 Ba1B 159.0(4) 12_454 3 ?
O2 U1 Ba1B 85.61(18) 17_565 3 ?
O2 U1 Ba1B 38.7(4) 3 3 ?
O2 U1 Ba1B 85.61(18) 26 3 ?
O1 U1 Ba1B 115.94(19) 27_465 3 ?
O1 U1 Ba1B 115.94(19) 20_666 3 ?
O1 U1 Ba1B 88.7(4) 10_464 3 ?
O1 U1 Ba1B 31.5(5) . 3 ?
P1 U1 Ba1B 60.11(18) . 3 ?
P1 U1 Ba1B 119.89(18) 27_465 3 ?
O2 U1 Ba1B 85.61(18) 12_454 17_575 ?
O2 U1 Ba1B 159.0(4) 17_565 17_575 ?
O2 U1 Ba1B 85.61(18) 3 17_575 ?
O2 U1 Ba1B 38.7(4) 26 17_575 ?
O1 U1 Ba1B 31.5(5) 27_465 17_575 ?
O1 U1 Ba1B 88.7(4) 20_666 17_575 ?
O1 U1 Ba1B 115.94(19) 10_464 17_575 ?
O1 U1 Ba1B 115.95(19) . 17_575 ?
P1 U1 Ba1B 119.89(18) . 17_575 ?
P1 U1 Ba1B 60.11(18) 27_465 17_575 ?
Ba1B U1 Ba1B 104.38(16) 3 17_575 ?
Ba1B Ba1A Ba1B 180.0 25_564 . ?
Ba1B Ba1A O1W 59.6(5) 25_564 25_564 ?
Ba1B Ba1A O1W 120.4(5) . 25_564 ?
Ba1B Ba1A O1W 120.4(5) 25_564 . ?
Ba1B Ba1A O1W 59.6(5) . . ?
O1W Ba1A O1W 180.0 25_564 . ?
Ba1B Ba1A O1 53.0(2) 25_564 28_665 ?
Ba1B Ba1A O1 127.0(2) . 28_665 ?
O1W Ba1A O1 68.9(3) 25_564 28_665 ?
O1W Ba1A O1 111.1(3) . 28_665 ?
Ba1B Ba1A O1 127.0(2) 25_564 4_454 ?
Ba1B Ba1A O1 53.0(2) . 4_454 ?
O1W Ba1A O1 111.1(3) 25_564 4_454 ?
O1W Ba1A O1 68.9(3) . 4_454 ?
O1 Ba1A O1 180.0 28_665 4_454 ?
Ba1B Ba1A O1 53.0(2) 25_564 19_565 ?
Ba1B Ba1A O1 127.0(2) . 19_565 ?
O1W Ba1A O1 68.9(3) 25_564 19_565 ?
O1W Ba1A O1 111.1(3) . 19_565 ?
O1 Ba1A O1 105.5(4) 28_665 19_565 ?
O1 Ba1A O1 74.5(4) 4_454 19_565 ?
Ba1B Ba1A O1 127.0(2) 25_564 11_554 ?
Ba1B Ba1A O1 53.0(2) . 11_554 ?
O1W Ba1A O1 111.1(3) 25_564 11_554 ?
O1W Ba1A O1 68.9(3) . 11_554 ?
O1 Ba1A O1 74.5(4) 28_665 11_554 ?
O1 Ba1A O1 105.5(4) 4_454 11_554 ?
O1 Ba1A O1 180.0 19_565 11_554 ?
Ba1B Ba1A O2 128.0(4) 25_564 . ?
Ba1B Ba1A O2 52.0(4) . . ?
O1W Ba1A O2 73.28(15) 25_564 . ?
O1W Ba1A O2 106.72(15) . . ?
O1 Ba1A O2 128.4(4) 28_665 . ?
O1 Ba1A O2 51.6(4) 4_454 . ?
O1 Ba1A O2 91.8(3) 19_565 . ?
O1 Ba1A O2 88.2(3) 11_554 . ?
Ba1B Ba1A O2 52.0(4) 25_564 18_655 ?
Ba1B Ba1A O2 128.0(4) . 18_655 ?
O1W Ba1A O2 106.72(15) 25_564 18_655 ?
O1W Ba1A O2 73.28(15) . 18_655 ?
O1 Ba1A O2 88.2(3) 28_665 18_655 ?
O1 Ba1A O2 91.8(3) 4_454 18_655 ?
O1 Ba1A O2 51.6(4) 19_565 18_655 ?
O1 Ba1A O2 128.4(4) 11_554 18_655 ?
O2 Ba1A O2 136.5(5) . 18_655 ?
Ba1B Ba1A O2 128.0(4) 25_564 10_464 ?
Ba1B Ba1A O2 52.0(4) . 10_464 ?
O1W Ba1A O2 73.28(15) 25_564 10_464 ?
O1W Ba1A O2 106.72(15) . 10_464 ?
O1 Ba1A O2 91.8(3) 28_665 10_464 ?
O1 Ba1A O2 88.2(3) 4_454 10_464 ?
O1 Ba1A O2 128.4(4) 19_565 10_464 ?
O1 Ba1A O2 51.6(4) 11_554 10_464 ?
O2 Ba1A O2 43.5(5) . 10_464 ?
O2 Ba1A O2 180.0 18_655 10_464 ?
Ba1B Ba1A O2 52.0(4) 25_564 25_564 ?
Ba1B Ba1A O2 128.0(4) . 25_564 ?
O1W Ba1A O2 106.72(15) 25_564 25_564 ?
O1W Ba1A O2 73.28(15) . 25_564 ?
O1 Ba1A O2 51.6(4) 28_665 25_564 ?
O1 Ba1A O2 128.4(4) 4_454 25_564 ?
O1 Ba1A O2 88.2(3) 19_565 25_564 ?
O1 Ba1A O2 91.8(3) 11_554 25_564 ?
O2 Ba1A O2 179.999(1) . 25_564 ?
O2 Ba1A O2 43.5(5) 18_655 25_564 ?
O2 Ba1A O2 136.5(5) 10_464 25_564 ?
Ba1A Ba1B Ba1A 164.9(10) 10_464 . ?
Ba1A Ba1B O1 89.38(10) 10_464 4_454 ?
Ba1A Ba1B O1 89.38(10) . 4_454 ?
Ba1A Ba1B O1 89.38(10) 10_464 11_554 ?
Ba1A Ba1B O1 89.38(10) . 11_554 ?
O1 Ba1B O1 170.6(11) 4_454 11_554 ?
Ba1A Ba1B O1W 82.4(5) 10_464 . ?
Ba1A Ba1B O1W 82.4(5) . . ?
O1 Ba1B O1W 85.3(5) 4_454 . ?
O1 Ba1B O1W 85.3(5) 11_554 . ?
Ba1A Ba1B O2 96.7(4) 10_464 . ?
Ba1A Ba1B O2 96.7(4) . . ?
O1 Ba1B O2 66.8(6) 4_454 . ?
O1 Ba1B O2 122.6(7) 11_554 . ?
O1W Ba1B O2 152.1(3) . . ?
Ba1A Ba1B O2 96.7(4) 10_464 10_464 ?
Ba1A Ba1B O2 96.7(4) . 10_464 ?
O1 Ba1B O2 122.6(7) 4_454 10_464 ?
O1 Ba1B O2 66.8(6) 11_554 10_464 ?
O1W Ba1B O2 152.1(3) . 10_464 ?
O2 Ba1B O2 55.8(7) . 10_464 ?
Ba1A Ba1B P1 97.6(5) 10_464 . ?
Ba1A Ba1B P1 97.6(5) . . ?
O1 Ba1B P1 94.7(5) 4_454 . ?
O1 Ba1B P1 94.7(5) 11_554 . ?
O1W Ba1B P1 180.0 . . ?
O2 Ba1B P1 27.9(3) . . ?
O2 Ba1B P1 27.9(3) 10_464 . ?
Ba1A Ba1B Ba1B 0.0 10_464 25_464 ?
Ba1A Ba1B Ba1B 164.9(10) . 25_464 ?
O1 Ba1B Ba1B 89.38(10) 4_454 25_464 ?
O1 Ba1B Ba1B 89.38(10) 11_554 25_464 ?
O1W Ba1B Ba1B 82.4(5) . 25_464 ?
O2 Ba1B Ba1B 96.7(4) . 25_464 ?
O2 Ba1B Ba1B 96.7(4) 10_464 25_464 ?
P1 Ba1B Ba1B 97.6(5) . 25_464 ?
Ba1A Ba1B Ba1B 164.9(10) 10_464 25_564 ?
Ba1A Ba1B Ba1B 0.0 . 25_564 ?
O1 Ba1B Ba1B 89.38(10) 4_454 25_564 ?
O1 Ba1B Ba1B 89.38(10) 11_554 25_564 ?
O1W Ba1B Ba1B 82.4(5) . 25_564 ?
O2 Ba1B Ba1B 96.7(4) . 25_564 ?
O2 Ba1B Ba1B 96.7(4) 10_464 25_564 ?
P1 Ba1B Ba1B 97.6(5) . 25_564 ?
Ba1B Ba1B Ba1B 164.9(10) 25_464 25_564 ?
Ba1A Ba1B P1 87.54(18) 10_464 11_544 ?
Ba1A Ba1B P1 87.54(18) . 11_544 ?
O1 Ba1B P1 14.3(4) 4_454 11_544 ?
O1 Ba1B P1 156.2(7) 11_554 11_544 ?
O1W Ba1B P1 71.0(2) . 11_544 ?
O2 Ba1B P1 81.2(3) . 11_544 ?
O2 Ba1B P1 136.9(5) 10_464 11_544 ?
P1 Ba1B P1 109.0(2) . 11_544 ?
Ba1B Ba1B P1 87.54(18) 25_464 11_544 ?
Ba1B Ba1B P1 87.54(18) 25_564 11_544 ?
Ba1A Ba1B P1 87.54(18) 10_464 11_554 ?
Ba1A Ba1B P1 87.54(18) . 11_554 ?
O1 Ba1B P1 156.2(7) 4_454 11_554 ?
O1 Ba1B P1 14.3(4) 11_554 11_554 ?
O1W Ba1B P1 71.0(2) . 11_554 ?
O2 Ba1B P1 136.9(5) . 11_554 ?
O2 Ba1B P1 81.2(3) 10_464 11_554 ?
P1 Ba1B P1 109.0(2) . 11_554 ?
Ba1B Ba1B P1 87.54(18) 25_464 11_554 ?
Ba1B Ba1B P1 87.54(18) 25_564 11_554 ?
P1 Ba1B P1 141.9(5) 11_544 11_554 ?
O2 P1 O2 107.4(12) 10_464 . ?
O2 P1 O1 112.5(4) 10_464 . ?
O2 P1 O1 112.5(4) . . ?
O2 P1 O1 112.5(4) 10_464 10_464 ?
O2 P1 O1 112.5(4) . 10_464 ?
O1 P1 O1 99.4(12) . 10_464 ?
O2 P1 U1 126.3(6) 10_464 . ?
O2 P1 U1 126.3(6) . . ?
O1 P1 U1 49.7(6) . . ?
O1 P1 U1 49.7(6) 10_464 . ?
O2 P1 Ba1B 53.7(6) 10_464 . ?
O2 P1 Ba1B 53.7(6) . . ?
O1 P1 Ba1B 130.3(6) . . ?
O1 P1 Ba1B 130.3(6) 10_464 . ?
U1 P1 Ba1B 180.0 . . ?
O2 P1 Ba1B 101.14(19) 10_464 3_655 ?
O2 P1 Ba1B 101.14(19) . 3_655 ?
O1 P1 Ba1B 120.6(7) . 3_655 ?
O1 P1 Ba1B 21.3(6) 10_464 3_655 ?
U1 P1 Ba1B 71.0(2) . 3_655 ?
Ba1B P1 Ba1B 109.0(2) . 3_655 ?
O2 P1 Ba1B 101.14(19) 10_464 3 ?
O2 P1 Ba1B 101.14(19) . 3 ?
O1 P1 Ba1B 21.3(6) . 3 ?
O1 P1 Ba1B 120.6(7) 10_464 3 ?
U1 P1 Ba1B 71.0(2) . 3 ?
Ba1B P1 Ba1B 109.0(2) . 3 ?
Ba1B P1 Ba1B 141.9(5) 3_655 3 ?
P1 O1 Ba1B 144.4(10) . 3 ?
P1 O1 U1 101.7(8) . . ?
Ba1B O1 U1 113.9(8) 3 . ?
P1 O1 Ba1A 126.7(5) . 12_354 ?
Ba1B O1 Ba1A 37.6(2) 3 12_354 ?
U1 O1 Ba1A 113.2(5) . 12_354 ?
P1 O1 Ba1A 126.7(5) . 3 ?
Ba1B O1 Ba1A 37.6(2) 3 3 ?
U1 O1 Ba1A 113.2(5) . 3 ?
Ba1A O1 Ba1A 74.5(4) 12_354 3 ?
P1 O2 U1 152.5(9) . 17_565 ?
P1 O2 Ba1B 98.4(7) . . ?
U1 O2 Ba1B 109.0(5) 17_565 . ?
P1 O2 Ba1A 99.1(6) . 10_464 ?
U1 O2 Ba1A 104.4(4) 17_565 10_464 ?
Ba1B O2 Ba1A 31.36(13) . 10_464 ?
P1 O2 Ba1A 99.1(6) . . ?
U1 O2 Ba1A 104.4(4) 17_565 . ?
Ba1B O2 Ba1A 31.36(13) . . ?
Ba1A O2 Ba1A 62.6(3) 10_464 . ?
Ba1B O1W Ba1B 180.0 27_464 . ?
Ba1B O1W Ba1A 142.050(8) 27_464 . ?
Ba1B O1W Ba1A 37.950(9) . . ?
Ba1B O1W Ba1A 37.950(9) 27_464 11_544 ?
Ba1B O1W Ba1A 142.050(9) . 11_544 ?
Ba1A O1W Ba1A 128.448(11) . 11_544 ?
Ba1B O1W Ba1A 142.050(9) 27_464 10_464 ?
Ba1B O1W Ba1A 37.950(9) . 10_464 ?
Ba1A O1W Ba1A 75.900(17) . 10_464 ?
Ba1A O1W Ba1A 128.448(11) 11_544 10_464 ?
Ba1B O1W Ba1A 37.950(9) 27_464 4_464 ?
Ba1B O1W Ba1A 142.050(9) . 4_464 ?
Ba1A O1W Ba1A 128.448(11) . 4_464 ?
Ba1A O1W Ba1A 75.900(17) 11_544 4_464 ?
Ba1A O1W Ba1A 128.448(11) 10_464 4_464 ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        28.89
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         3.895
_refine_diff_density_min         -1.731
_refine_diff_density_rms         0.436
