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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sru24_cubic
_database_code_depnum_ccdc_archive 'CCDC 1565926'
_audit_update_record             
;
2017-07-31 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_sru24_cubic         
;
RESPONSE: Crystal diffraction was weak at high angles.
;
_vrf_PLAT029_sru24_cubic         
; 
RESPONSE: Crystal diffraction was weak at high angles.
;
_vrf_PLAT971_sru24_cubic         
;
RESPONSE: The residual density near U atoms is due to Fourier truncation 
ripples resulting from heavy U atoms being present. Residual density near O 
sites that are part of water molecules and Sr sites is due to positional 
disorder.
;
_vrf_PLAT972_sru24_cubic         
;  
RESPONSE: The residual density near U atoms is due to Fourier truncation 
ripples resulting from heavy U atoms being present. Residual density near O 
sites that are part of water molecules and Sr sites is due to positional 
disorder.
;
_vrf_PLAT973_sru24_cubic         
;  
RESPONSE: The residual density near U atoms is due to Fourier truncation 
ripples resulting from heavy U atoms being present. Residual density near O 
sites that are part of water molecules and Sr sites is due to positional 
disorder.
;
_vrf_PLAT975_sru24_cubic         
; 
RESPONSE: The residual density near U atoms is due to Fourier truncation 
ripples resulting from heavy U atoms being present. Residual density near O 
sites that are part of water molecules and Sr sites is due to positional 
disorder.
;
_vrf_PLAT220_sru24_cubic         
;
RESPONSE: O atoms that are part of water molecules in the interstitial space 
display high thermal parameters due to positional disorder.
;
_vrf_PLAT306_sru24_cubic         
;
RESPONSE: No attempts to model H atoms were made, because larger scattering 
factors of U compared to H prevented location of H atom positions.
;
_vrf_PLAT976_sru24_cubic         
;
RESPONSE: The residual density near U atoms is due to Fourier truncation 
ripples resulting from heavy U atoms being present. Residual density near O 
sites that are part of water molecules and Sr sites is due to positional 
disorder.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'O805 Sr48 U96'
_chemical_formula_weight         39936.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
U U -9.6767 9.6646 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           226
_space_group_name_H-M_alt        'F m -3 c'
_space_group_name_Hall           '-F 4c 2 3'

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

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

_cell_length_a                   53.688(7)
_cell_length_b                   53.688(7)
_cell_length_c                   53.688(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     154751(60)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5302
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      25.83

_exptl_crystal_description       octahedral
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.428
_exptl_crystal_F_000             136768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    23.411
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6391
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Krause 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25848
_diffrn_reflns_av_unetI/netI     0.1336
_diffrn_reflns_av_R_equivalents  0.1342
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_theta_min         1.073
_diffrn_reflns_theta_max         23.810
_diffrn_reflns_theta_full        23.810
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measured_fraction_theta_full 0.889
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_Laue_measured_fraction_full 0.889
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_point_group_measured_fraction_full 0.889
_reflns_number_total             4589
_reflns_number_gt                2513
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0891P)²+69597.5859P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4589
_refine_ls_number_parameters     224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1599
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.2359
_refine_ls_wR_factor_gt          0.1873
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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_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 0.5000 0.36768(4) 0.23281(4) 0.0270(6) Uani 1 2 d S T P . .
U2 U 0.44408(3) 0.34991(3) 0.28422(3) 0.0262(4) Uani 1 1 d . . . . .
U3 U 0.39215(3) 0.30234(3) 0.26790(3) 0.0296(5) Uani 1 1 d . . . . .
U4 U 0.5000 0.33594(4) 0.16837(4) 0.0270(6) Uani 1 2 d S T P . .
U5 U 0.5000 0.44459(4) 0.10681(4) 0.0219(6) Uani 1 2 d S T P . .
U6 U 0.5000 0.39368(4) 0.05500(4) 0.0220(6) Uani 1 2 d S T P . .
Rb1 Rb 0.44916(16) 0.2500 0.2500 0.036(2) Uani 1 4 d S T P . .
Rb2 Rb 0.5000 0.29681(18) 0.26601(17) 0.083(3) Uani 1 2 d S T P . .
Sr3 Sr 0.5000 0.4501(2) 0.0000 0.063(3) Uani 1 4 d S T P . .
Sr4 Sr 0.42748(12) 0.42377(11) 0.31342(10) 0.0744(18) Uani 1 1 d . . . . .
O1 O 0.5000 0.3997(8) 0.2239(8) 0.047(12) Uiso 1 2 d S . P . .
O2 O 0.5000 0.3347(7) 0.2402(7) 0.036(10) Uiso 1 2 d S . P . .
O3 O 0.4731(5) 0.3764(5) 0.2663(4) 0.024(6) Uiso 1 1 d . . . . .
O4 O 0.4576(4) 0.3702(4) 0.2458(4) 0.023(6) Uiso 1 1 d . . . . .
O5 O 0.4747(5) 0.3593(5) 0.1973(5) 0.030(7) Uiso 1 1 d . . . . .
O6 O 0.4273(5) 0.3767(5) 0.2936(5) 0.043(8) Uiso 1 1 d . . . . .
O7 O 0.4614(5) 0.3222(5) 0.2752(5) 0.034(7) Uiso 1 1 d . . . . .
O8 O 0.4743(5) 0.3600(5) 0.3138(5) 0.029(7) Uiso 1 1 d . . . . .
O9 O 0.5425(5) 0.3265(5) 0.1582(5) 0.025(6) Uiso 1 1 d . . . . .
O10 O 0.4122(5) 0.3395(5) 0.2543(5) 0.034(7) Uiso 1 1 d . . . . .
O11 O 0.4126(4) 0.3231(4) 0.3022(4) 0.023(6) Uiso 1 1 d . . . . .
O12 O 0.3641(5) 0.3197(6) 0.2735(5) 0.046(8) Uiso 1 1 d . . . . .
O13 O 0.4209(5) 0.2854(5) 0.2627(5) 0.036(7) Uiso 1 1 d . . . . .
O14 O 0.3719(6) 0.2831(6) 0.2342(6) 0.051(9) Uiso 1 1 d . . . . .
O15 O 0.3858(5) 0.2764(5) 0.3034(5) 0.035(7) Uiso 1 1 d . . . . .
O16 O 0.5000 0.3109(7) 0.1896(7) 0.029(9) Uiso 1 2 d S . P . .
O17 O 0.5000 0.3628(7) 0.1473(7) 0.037(11) Uiso 1 2 d S . P . .
O18 O 0.5000 0.4261(6) 0.1350(6) 0.020(9) Uiso 1 2 d S . P . .
O19 O 0.5000 0.4627(7) 0.0780(7) 0.032(10) Uiso 1 2 d S . P . .
O20 O 0.5259(5) 0.4743(5) 0.1269(4) 0.026(6) Uiso 1 1 d . . . . .
O21 O 0.4575(5) 0.3867(4) 0.0425(5) 0.026(6) Uiso 1 1 d . . . . .
O22 O 0.4750(4) 0.4150(5) 0.0863(5) 0.024(6) Uiso 1 1 d . . . . .
O23 O 0.5000 0.3660(6) 0.0730(6) 0.022(9) Uiso 1 2 d S . P . .
O24 O 0.5000 0.4229(6) 0.0368(6) 0.017(8) Uiso 1 2 d S . P . .
OW1 O 0.5000 0.2500 0.2500 0.016(15) Uiso 1 8 d S . P . .
OW2 O 0.4671(5) 0.2908(5) 0.2301(5) 0.028(7) Uiso 1 1 d . . . . .
OW3 O 0.5000 0.5000 0.0000 0.04(4) Uiso 1 24 d S . P . .
OW4 O 0.4687(4) 0.4687(4) -0.0313(4) 0.015(10) Uiso 1 3 d S . P . .
OW5 O 0.4652(7) 0.4049(7) 0.3317(7) 0.072(11) Uiso 1 1 d . . . . .
OW6 O 0.4076(8) 0.4286(8) 0.2720(8) 0.105(15) Uiso 1 1 d . . . . .
OW7 O 0.4048(6) 0.4647(6) 0.3241(6) 0.060(10) Uiso 1 1 d . . . . .
OW8 O 0.4242(7) 0.4268(7) 0.3632(6) 0.068(10) Uiso 1 1 d . . . . .
OW9 O 0.4663(8) 0.4253(8) 0.2804(8) 0.098(14) Uiso 1 1 d . . . . .
OW10 O 0.3822(15) 0.4035(15) 0.3194(15) 0.09(3) Uiso 0.5 1 d . . P . .
OW11 O 0.4621(7) 0.4617(7) 0.3261(6) 0.072(11) Uiso 1 1 d . . . . .
OW12 O 0.4353(8) 0.3323(8) 0.2105(8) 0.101(14) Uiso 1 1 d . . . . .
OW13 O 0.4384(6) 0.4384(6) 0.0616(6) 0.052(15) Uiso 1 3 d S . P . .
OW14 O 0.3371(4) 0.3371(4) 0.3371(4) 0.008(9) Uiso 1 3 d S . P . .
OW15 O 0.2500 0.2500 0.2500 0.07(5) Uiso 1 24 d S . P . .
OW16 O 0.5000 0.3167(6) 0.0662(6) 0.018(8) Uiso 1 2 d S . P . .
OW17 O 0.4598(6) 0.3817(7) 0.1201(7) 0.071(10) Uiso 1 1 d . . . . .
OW18 O 0.3072(17) 0.3072(17) 0.3072(17) 0.02(4) Uiso 0.25 3 d S . P . .
OW19 O 0.2881(9) 0.2881(9) 0.2881(9) 0.02(2) Uiso 0.5 3 d S . P . .
OW20 O 0.3992(7) 0.3992(7) 0.3992(7) 0.09(2) Uiso 1 3 d S . P . .
OW21 O 0.5000 0.4443(11) 0.2015(12) 0.10(2) Uiso 1 2 d S . P . .
OW22 O 0.5801(10) 0.3532(10) 0.1383(10) 0.033(14) Uiso 0.5 1 d . . P . .
OW23 O 0.6192(12) 0.3300(12) 0.1468(12) 0.06(2) Uiso 0.5 1 d . . P . .
OW24 O 0.3794(12) 0.3794(12) 0.2500 0.06(3) Uiso 0.5 2 d S . 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 O1 1.78(4) . ?
U1 O2 1.82(4) . ?
U1 O3 2.35(2) 100_655 ?
U1 O3 2.35(2) . ?
U1 O4 2.38(2) . ?
U1 O4 2.38(2) 100_655 ?
U1 O5 2.38(3) 100_655 ?
U1 O5 2.38(3) . ?
U1 U4 3.857(3) . ?
U1 Sr2 4.202(10) . ?
U2 O6 1.77(3) . ?
U2 O7 1.82(3) . ?
U2 O3 2.32(2) . ?
U2 O8 2.33(3) . ?
U2 O10 2.41(3) . ?
U2 O9 2.42(2) 161_665 ?
U2 O11 2.42(2) . ?
U2 O4 2.45(2) . ?
U2 U3 3.881(2) . ?
U2 Sr2 4.254(7) . ?
U2 Sr4 4.356(6) . ?
U3 O12 1.79(3) . ?
U3 O13 1.81(3) . ?
U3 O14 2.35(3) . ?
U3 O10 2.38(3) . ?
U3 O14 2.39(3) 68_454 ?
U3 O15 2.39(3) . ?
U3 O15 2.41(3) 89_445 ?
U3 O11 2.42(2) . ?
U3 Sr1 4.265(6) . ?
U4 O16 1.76(3) . ?
U4 O17 1.83(4) . ?
U4 O8 2.37(3) 89_445 ?
U4 O8 2.37(3) 188_656 ?
U4 O9 2.40(2) 100_655 ?
U4 O9 2.40(2) . ?
U4 O5 2.42(3) 100_655 ?
U4 O5 2.42(3) . ?
U4 Sr2 4.194(9) 89_445 ?
U5 O18 1.81(3) . ?
U5 O19 1.83(4) . ?
U5 O22 2.35(2) 100_655 ?
U5 O22 2.35(2) . ?
U5 O20 2.37(3) 100_655 ?
U5 O20 2.37(3) . ?
U5 O21 2.41(3) 151 ?
U5 O21 2.41(3) 56 ?
U5 U6 3.900(3) . ?
U5 Sr3 4.263(8) 149_565 ?
U6 O23 1.78(3) . ?
U6 O24 1.85(3) . ?
U6 O20 2.36(3) 130_554 ?
U6 O20 2.36(3) 36_654 ?
U6 O21 2.41(3) 100_655 ?
U6 O21 2.41(3) . ?
U6 O22 2.44(2) 100_655 ?
U6 O22 2.44(2) . ?
U6 Sr3 4.229(8) . ?
Sr1 O13 2.53(3) . ?
Sr1 O13 2.53(3) 28 ?
Sr1 O13 2.53(3) 89_445 ?
Sr1 O13 2.53(3) 68_454 ?
Sr1 OW2 2.62(3) . ?
Sr1 OW2 2.62(3) 68_454 ?
Sr1 OW2 2.62(3) 89_445 ?
Sr1 OW2 2.62(3) 28 ?
Sr1 OW1 2.729(8) . ?
Sr1 Sr2 3.808(9) . ?
Sr1 Sr2 3.808(9) 161_665 ?
Sr1 Sr2 3.808(9) 121_655 ?
Sr2 O2 2.46(4) . ?
Sr2 O16 2.52(4) 161_665 ?
Sr2 O7 2.53(3) 100_655 ?
Sr2 O7 2.53(3) . ?
Sr2 OW2 2.63(3) 100_655 ?
Sr2 OW2 2.63(3) . ?
Sr2 OW2 2.64(3) 68_454 ?
Sr2 OW2 2.64(3) 161_665 ?
Sr2 OW1 2.656(9) . ?
Sr2 Sr2 3.756(13) 89_445 ?
Sr2 Sr2 3.756(13) 161_665 ?
Sr3 O24 2.45(3) . ?
Sr3 O24 2.45(3) 98 ?
Sr3 O19 2.50(4) 130_554 ?
Sr3 O19 2.50(4) 129_655 ?
Sr3 OW4 2.58(2) 3_655 ?
Sr3 OW4 2.58(2) 100_655 ?
Sr3 OW4 2.58(2) 98 ?
Sr3 OW4 2.58(2) . ?
Sr3 OW3 2.681(11) . ?
Sr3 Sr3 3.791(15) 149_565 ?
Sr3 Sr3 3.791(15) 129_655 ?
Sr3 Sr3 3.791(15) 33_554 ?
Sr4 OW5 2.47(4) . ?
Sr4 OW6 2.48(4) . ?
Sr4 OW7 2.58(3) . ?
Sr4 OW8 2.68(3) . ?
Sr4 OW10 2.69(8) . ?
Sr4 OW9 2.74(4) . ?
Sr4 O6 2.74(3) . ?
Sr4 OW11 2.84(4) . ?
O3 O4 1.42(3) . ?
O8 O9 1.50(3) 161_665 ?
O8 U4 2.37(3) 161_665 ?
O9 O8 1.50(3) 188_656 ?
O9 U2 2.42(2) 188_656 ?
O14 O15 1.44(4) 89_445 ?
O14 U3 2.39(3) 89_445 ?
O15 O14 1.44(4) 68_454 ?
O15 U3 2.41(3) 68_454 ?
O16 Sr2 2.52(4) 89_445 ?
O19 Sr3 2.50(4) 149_565 ?
O20 O21 1.46(3) 151 ?
O20 U6 2.36(3) 54_565 ?
O21 O20 1.46(3) 130_554 ?
O21 U5 2.41(3) 130_554 ?
OW1 Sr2 2.656(9) 121_655 ?
OW1 Sr2 2.656(9) 161_665 ?
OW1 Sr2 2.656(9) 89_445 ?
OW1 Sr1 2.730(8) 121_655 ?
OW2 Sr2 2.64(3) 89_445 ?
OW3 Sr3 2.681(11) 129_655 ?
OW3 Sr3 2.681(11) 97_665 ?
OW3 Sr3 2.681(11) 53_554 ?
OW3 Sr3 2.681(11) 149_565 ?
OW3 Sr3 2.681(11) 33_554 ?
OW4 Sr3 2.58(2) 33_554 ?
OW4 Sr3 2.58(2) 53_554 ?
OW18 OW19 1.78(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O2 177.0(18) . . ?
O1 U1 O3 90.8(12) . 100_655 ?
O2 U1 O3 91.6(11) . 100_655 ?
O1 U1 O3 90.8(12) . . ?
O2 U1 O3 91.6(11) . . ?
O3 U1 O3 75.8(12) 100_655 . ?
O1 U1 O4 91.3(7) . . ?
O2 U1 O4 89.6(7) . . ?
O3 U1 O4 110.6(9) 100_655 . ?
O3 U1 O4 34.8(8) . . ?
O1 U1 O4 91.3(7) . 100_655 ?
O2 U1 O4 89.6(7) . 100_655 ?
O3 U1 O4 34.8(8) 100_655 100_655 ?
O3 U1 O4 110.6(9) . 100_655 ?
O4 U1 O4 145.3(12) . 100_655 ?
O1 U1 O5 88.0(13) . 100_655 ?
O2 U1 O5 89.5(12) . 100_655 ?
O3 U1 O5 107.3(8) 100_655 100_655 ?
O3 U1 O5 176.7(9) . 100_655 ?
O4 U1 O5 142.1(8) . 100_655 ?
O4 U1 O5 72.6(9) 100_655 100_655 ?
O1 U1 O5 88.0(13) . . ?
O2 U1 O5 89.5(12) . . ?
O3 U1 O5 176.7(9) 100_655 . ?
O3 U1 O5 107.3(8) . . ?
O4 U1 O5 72.6(9) . . ?
O4 U1 O5 142.1(8) 100_655 . ?
O5 U1 O5 69.5(12) 100_655 . ?
O1 U1 U4 100.6(14) . . ?
O2 U1 U4 76.4(12) . . ?
O3 U1 U4 140.6(6) 100_655 . ?
O3 U1 U4 140.6(6) . . ?
O4 U1 U4 106.7(6) . . ?
O4 U1 U4 106.7(6) 100_655 . ?
O5 U1 U4 36.8(6) 100_655 . ?
O5 U1 U4 36.8(6) . . ?
O1 U1 Sr2 170.6(14) . . ?
O2 U1 Sr2 12.5(12) . . ?
O3 U1 Sr2 81.8(6) 100_655 . ?
O3 U1 Sr2 81.8(6) . . ?
O4 U1 Sr2 85.9(6) . . ?
O4 U1 Sr2 85.9(6) 100_655 . ?
O5 U1 Sr2 99.7(6) 100_655 . ?
O5 U1 Sr2 99.7(6) . . ?
U4 U1 Sr2 88.87(13) . . ?
O6 U2 O7 178.9(13) . . ?
O6 U2 O3 87.8(11) . . ?
O7 U2 O3 92.9(10) . . ?
O6 U2 O8 88.5(11) . . ?
O7 U2 O8 90.9(11) . . ?
O3 U2 O8 70.9(9) . . ?
O6 U2 O10 90.9(11) . . ?
O7 U2 O10 89.8(11) . . ?
O3 U2 O10 110.0(9) . . ?
O8 U2 O10 178.9(9) . . ?
O6 U2 O9 91.7(11) . 161_665 ?
O7 U2 O9 87.2(10) . 161_665 ?
O3 U2 O9 107.5(8) . 161_665 ?
O8 U2 O9 36.6(8) . 161_665 ?
O10 U2 O9 142.5(9) . 161_665 ?
O6 U2 O11 90.7(11) . . ?
O7 U2 O11 88.6(10) . . ?
O3 U2 O11 177.8(9) . . ?
O8 U2 O11 110.6(9) . . ?
O10 U2 O11 68.5(8) . . ?
O9 U2 O11 74.1(8) 161_665 . ?
O6 U2 O4 91.6(11) . . ?
O7 U2 O4 89.4(10) . . ?
O3 U2 O4 34.5(8) . . ?
O8 U2 O4 105.3(8) . . ?
O10 U2 O4 75.7(9) . . ?
O9 U2 O4 141.6(8) 161_665 . ?
O11 U2 O4 144.1(8) . . ?
O6 U2 U3 103.5(9) . . ?
O7 U2 U3 76.6(8) . . ?
O3 U2 U3 142.4(6) . . ?
O8 U2 U3 143.7(6) . . ?
O10 U2 U3 35.7(6) . . ?
O9 U2 U3 107.9(6) 161_665 . ?
O11 U2 U3 36.6(6) . . ?
O4 U2 U3 108.5(6) . . ?
O6 U2 Sr2 165.7(10) . . ?
O7 U2 Sr2 14.2(8) . . ?
O3 U2 Sr2 80.9(6) . . ?
O8 U2 Sr2 79.6(6) . . ?
O10 U2 Sr2 101.1(6) . . ?
O9 U2 Sr2 83.4(6) 161_665 . ?
O11 U2 Sr2 100.8(6) . . ?
O4 U2 Sr2 84.0(6) . . ?
U3 U2 Sr2 90.80(10) . . ?
O6 U2 Sr4 18.9(9) . . ?
O7 U2 Sr4 160.9(8) . . ?
O3 U2 Sr4 74.2(6) . . ?
O8 U2 Sr4 71.8(6) . . ?
O10 U2 Sr4 107.7(6) . . ?
O9 U2 Sr4 83.5(6) 161_665 . ?
O11 U2 Sr4 104.7(6) . . ?
O4 U2 Sr4 87.6(6) . . ?
U3 U2 Sr4 122.23(9) . . ?
Sr2 U2 Sr4 146.84(13) . . ?
O12 U3 O13 178.4(14) . . ?
O12 U3 O14 88.3(12) . . ?
O13 U3 O14 93.2(11) . . ?
O12 U3 O10 89.7(11) . . ?
O13 U3 O10 89.3(11) . . ?
O14 U3 O10 109.9(10) . . ?
O12 U3 O14 89.3(12) . 68_454 ?
O13 U3 O14 91.6(11) . 68_454 ?
O14 U3 O14 72.1(14) . 68_454 ?
O10 U3 O14 177.7(10) . 68_454 ?
O12 U3 O15 92.7(11) . . ?
O13 U3 O15 87.3(11) . . ?
O14 U3 O15 107.1(11) . . ?
O10 U3 O15 143.0(9) . . ?
O14 U3 O15 35.1(9) 68_454 . ?
O12 U3 O15 92.0(11) . 89_445 ?
O13 U3 O15 89.0(11) . 89_445 ?
O14 U3 O15 35.2(9) . 89_445 ?
O10 U3 O15 74.9(9) . 89_445 ?
O14 U3 O15 107.1(11) 68_454 89_445 ?
O15 U3 O15 141.7(12) . 89_445 ?
O12 U3 O11 90.7(11) . . ?
O13 U3 O11 87.8(10) . . ?
O14 U3 O11 178.6(10) . . ?
O10 U3 O11 69.0(9) . . ?
O14 U3 O11 108.9(9) 68_454 . ?
O15 U3 O11 74.0(9) . . ?
O15 U3 O11 143.9(9) 89_445 . ?
O12 U3 U2 102.9(10) . . ?
O13 U3 U2 75.6(9) . . ?
O14 U3 U2 142.6(8) . . ?
O10 U3 U2 36.2(6) . . ?
O14 U3 U2 142.2(7) 68_454 . ?
O15 U3 U2 107.8(7) . . ?
O15 U3 U2 108.0(7) 89_445 . ?
O11 U3 U2 36.7(6) . . ?
O12 U3 Sr1 168.9(10) . . ?
O13 U3 Sr1 12.6(9) . . ?
O14 U3 Sr1 82.4(7) . . ?
O10 U3 Sr1 99.2(6) . . ?
O14 U3 Sr1 82.1(7) 68_454 . ?
O15 U3 Sr1 84.2(7) . . ?
O15 U3 Sr1 84.0(6) 89_445 . ?
O11 U3 Sr1 98.7(6) . . ?
U2 U3 Sr1 88.22(9) . . ?
O16 U4 O17 177.8(17) . . ?
O16 U4 O8 91.9(12) . 89_445 ?
O17 U4 O8 89.9(12) . 89_445 ?
O16 U4 O8 91.9(12) . 188_656 ?
O17 U4 O8 89.9(12) . 188_656 ?
O8 U4 O8 71.0(12) 89_445 188_656 ?
O16 U4 O9 89.2(7) . 100_655 ?
O17 U4 O9 91.5(7) . 100_655 ?
O8 U4 O9 36.5(8) 89_445 100_655 ?
O8 U4 O9 107.5(9) 188_656 100_655 ?
O16 U4 O9 89.2(7) . . ?
O17 U4 O9 91.5(7) . . ?
O8 U4 O9 107.5(9) 89_445 . ?
O8 U4 O9 36.5(8) 188_656 . ?
O9 U4 O9 143.8(12) 100_655 . ?
O16 U4 O5 88.9(12) . 100_655 ?
O17 U4 O5 89.3(12) . 100_655 ?
O8 U4 O5 178.5(9) 89_445 100_655 ?
O8 U4 O5 110.3(9) 188_656 100_655 ?
O9 U4 O5 142.3(9) 100_655 100_655 ?
O9 U4 O5 73.8(8) . 100_655 ?
O16 U4 O5 88.9(12) . . ?
O17 U4 O5 89.3(12) . . ?
O8 U4 O5 110.3(9) 89_445 . ?
O8 U4 O5 178.5(9) 188_656 . ?
O9 U4 O5 73.8(8) 100_655 . ?
O9 U4 O5 142.3(9) . . ?
O5 U4 O5 68.5(12) 100_655 . ?
O16 U4 U1 75.9(12) . . ?
O17 U4 U1 101.9(12) . . ?
O8 U4 U1 142.8(6) 89_445 . ?
O8 U4 U1 142.8(6) 188_656 . ?
O9 U4 U1 107.3(6) 100_655 . ?
O9 U4 U1 107.3(6) . . ?
O5 U4 U1 36.3(6) 100_655 . ?
O5 U4 U1 36.3(6) . . ?
O16 U4 Sr2 13.9(12) . 89_445 ?
O17 U4 Sr2 168.4(12) . 89_445 ?
O8 U4 Sr2 80.6(6) 89_445 89_445 ?
O8 U4 Sr2 80.6(6) 188_656 89_445 ?
O9 U4 Sr2 85.0(6) 100_655 89_445 ?
O9 U4 Sr2 85.0(6) . 89_445 ?
O5 U4 Sr2 100.3(6) 100_655 89_445 ?
O5 U4 Sr2 100.3(6) . 89_445 ?
U1 U4 Sr2 89.76(14) . 89_445 ?
O18 U5 O19 178.9(16) . . ?
O18 U5 O22 91.1(10) . 100_655 ?
O19 U5 O22 88.0(11) . 100_655 ?
O18 U5 O22 91.1(10) . . ?
O19 U5 O22 88.0(11) . . ?
O22 U5 O22 69.5(12) 100_655 . ?
O18 U5 O20 89.3(10) . 100_655 ?
O19 U5 O20 91.6(11) . 100_655 ?
O22 U5 O20 178.8(9) 100_655 100_655 ?
O22 U5 O20 109.4(8) . 100_655 ?
O18 U5 O20 89.3(10) . . ?
O19 U5 O20 91.6(11) . . ?
O22 U5 O20 109.4(8) 100_655 . ?
O22 U5 O20 178.8(9) . . ?
O20 U5 O20 71.7(12) 100_655 . ?
O18 U5 O21 92.1(7) . 151 ?
O19 U5 O21 88.2(7) . 151 ?
O22 U5 O21 73.9(8) 100_655 151 ?
O22 U5 O21 143.3(8) . 151 ?
O20 U5 O21 107.2(8) 100_655 151 ?
O20 U5 O21 35.6(8) . 151 ?
O18 U5 O21 92.1(7) . 56 ?
O19 U5 O21 88.2(7) . 56 ?
O22 U5 O21 143.3(8) 100_655 56 ?
O22 U5 O21 73.9(8) . 56 ?
O20 U5 O21 35.6(8) 100_655 56 ?
O20 U5 O21 107.2(8) . 56 ?
O21 U5 O21 142.4(12) 151 56 ?
O18 U5 U6 102.2(11) . . ?
O19 U5 U6 76.7(12) . . ?
O22 U5 U6 36.2(6) 100_655 . ?
O22 U5 U6 36.2(6) . . ?
O20 U5 U6 142.6(6) 100_655 . ?
O20 U5 U6 142.6(6) . . ?
O21 U5 U6 107.8(6) 151 . ?
O21 U5 U6 107.8(6) 56 . ?
O18 U5 Sr3 169.0(11) . 149_565 ?
O19 U5 Sr3 12.1(12) . 149_565 ?
O22 U5 Sr3 97.9(6) 100_655 149_565 ?
O22 U5 Sr3 97.9(6) . 149_565 ?
O20 U5 Sr3 81.8(6) 100_655 149_565 ?
O20 U5 Sr3 81.8(6) . 149_565 ?
O21 U5 Sr3 84.4(6) 151 149_565 ?
O21 U5 Sr3 84.4(6) 56 149_565 ?
U6 U5 Sr3 88.75(11) . 149_565 ?
O23 U6 O24 178.8(15) . . ?
O23 U6 O20 88.2(11) . 130_554 ?
O24 U6 O20 92.8(10) . 130_554 ?
O23 U6 O20 88.2(11) . 36_654 ?
O24 U6 O20 92.8(10) . 36_654 ?
O20 U6 O20 71.7(12) 130_554 36_654 ?
O23 U6 O21 91.3(7) . 100_655 ?
O24 U6 O21 89.1(7) . 100_655 ?
O20 U6 O21 107.3(8) 130_554 100_655 ?
O20 U6 O21 35.6(8) 36_654 100_655 ?
O23 U6 O21 91.3(7) . . ?
O24 U6 O21 89.1(7) . . ?
O20 U6 O21 35.6(8) 130_554 . ?
O20 U6 O21 107.3(8) 36_654 . ?
O21 U6 O21 142.7(12) 100_655 . ?
O23 U6 O22 90.9(11) . 100_655 ?
O24 U6 O22 88.1(10) . 100_655 ?
O20 U6 O22 177.4(8) 130_554 100_655 ?
O20 U6 O22 110.8(8) 36_654 100_655 ?
O21 U6 O22 75.2(8) 100_655 100_655 ?
O21 U6 O22 141.9(8) . 100_655 ?
O23 U6 O22 91.0(11) . . ?
O24 U6 O22 88.1(10) . . ?
O20 U6 O22 110.8(8) 130_554 . ?
O20 U6 O22 177.4(8) 36_654 . ?
O21 U6 O22 141.9(8) 100_655 . ?
O21 U6 O22 75.2(8) . . ?
O22 U6 O22 66.7(11) 100_655 . ?
O23 U6 U5 101.4(11) . . ?
O24 U6 U5 77.4(10) . . ?
O20 U6 U5 143.2(6) 130_554 . ?
O20 U6 U5 143.2(6) 36_654 . ?
O21 U6 U5 108.0(6) 100_655 . ?
O21 U6 U5 108.0(6) . . ?
O22 U6 U5 34.7(6) 100_655 . ?
O22 U6 U5 34.7(6) . . ?
O23 U6 Sr3 168.8(11) . . ?
O24 U6 Sr3 12.4(10) . . ?
O20 U6 Sr3 82.7(6) 130_554 . ?
O20 U6 Sr3 82.7(6) 36_654 . ?
O21 U6 Sr3 85.2(6) 100_655 . ?
O21 U6 Sr3 85.2(6) . . ?
O22 U6 Sr3 98.4(6) 100_655 . ?
O22 U6 Sr3 98.4(6) . . ?
U5 U6 Sr3 89.79(11) . . ?
O13 Sr1 O13 106.2(13) . 28 ?
O13 Sr1 O13 68.9(7) . 89_445 ?
O13 Sr1 O13 68.9(7) 28 89_445 ?
O13 Sr1 O13 68.9(7) . 68_454 ?
O13 Sr1 O13 68.9(7) 28 68_454 ?
O13 Sr1 O13 106.2(13) 89_445 68_454 ?
O13 Sr1 OW2 72.7(8) . . ?
O13 Sr1 OW2 137.7(8) 28 . ?
O13 Sr1 OW2 71.8(8) 89_445 . ?
O13 Sr1 OW2 138.9(8) 68_454 . ?
O13 Sr1 OW2 71.8(8) . 68_454 ?
O13 Sr1 OW2 138.9(8) 28 68_454 ?
O13 Sr1 OW2 137.7(8) 89_445 68_454 ?
O13 Sr1 OW2 72.7(8) 68_454 68_454 ?
OW2 Sr1 OW2 82.2(4) . 68_454 ?
O13 Sr1 OW2 138.9(8) . 89_445 ?
O13 Sr1 OW2 71.8(8) 28 89_445 ?
O13 Sr1 OW2 72.7(8) 89_445 89_445 ?
O13 Sr1 OW2 137.7(8) 68_454 89_445 ?
OW2 Sr1 OW2 82.2(4) . 89_445 ?
OW2 Sr1 OW2 136.9(12) 68_454 89_445 ?
O13 Sr1 OW2 137.7(8) . 28 ?
O13 Sr1 OW2 72.7(8) 28 28 ?
O13 Sr1 OW2 138.9(8) 89_445 28 ?
O13 Sr1 OW2 71.8(8) 68_454 28 ?
OW2 Sr1 OW2 136.9(12) . 28 ?
OW2 Sr1 OW2 82.2(4) 68_454 28 ?
OW2 Sr1 OW2 82.2(4) 89_445 28 ?
O13 Sr1 OW1 126.9(6) . . ?
O13 Sr1 OW1 126.9(6) 28 . ?
O13 Sr1 OW1 126.9(6) 89_445 . ?
O13 Sr1 OW1 126.9(6) 68_454 . ?
OW2 Sr1 OW1 68.4(6) . . ?
OW2 Sr1 OW1 68.4(6) 68_454 . ?
OW2 Sr1 OW1 68.4(6) 89_445 . ?
OW2 Sr1 OW1 68.4(6) 28 . ?
O13 Sr1 Sr2 82.7(6) . . ?
O13 Sr1 Sr2 171.1(7) 28 . ?
O13 Sr1 Sr2 114.9(6) 89_445 . ?
O13 Sr1 Sr2 116.0(6) 68_454 . ?
OW2 Sr1 Sr2 43.7(6) . . ?
OW2 Sr1 Sr2 43.8(6) 68_454 . ?
OW2 Sr1 Sr2 101.2(6) 89_445 . ?
OW2 Sr1 Sr2 101.3(6) 28 . ?
OW1 Sr1 Sr2 44.22(14) . . ?
O13 Sr1 Sr2 114.9(6) . 161_665 ?
O13 Sr1 Sr2 116.0(6) 28 161_665 ?
O13 Sr1 Sr2 171.1(7) 89_445 161_665 ?
O13 Sr1 Sr2 82.7(6) 68_454 161_665 ?
OW2 Sr1 Sr2 101.2(6) . 161_665 ?
OW2 Sr1 Sr2 43.7(6) 68_454 161_665 ?
OW2 Sr1 Sr2 101.3(6) 89_445 161_665 ?
OW2 Sr1 Sr2 43.8(6) 28 161_665 ?
OW1 Sr1 Sr2 44.22(14) . 161_665 ?
Sr2 Sr1 Sr2 59.09(16) . 161_665 ?
O13 Sr1 Sr2 171.1(7) . 121_655 ?
O13 Sr1 Sr2 82.7(6) 28 121_655 ?
O13 Sr1 Sr2 116.0(6) 89_445 121_655 ?
O13 Sr1 Sr2 114.9(6) 68_454 121_655 ?
OW2 Sr1 Sr2 101.3(6) . 121_655 ?
OW2 Sr1 Sr2 101.2(6) 68_454 121_655 ?
OW2 Sr1 Sr2 43.8(6) 89_445 121_655 ?
OW2 Sr1 Sr2 43.7(6) 28 121_655 ?
OW1 Sr1 Sr2 44.22(14) . 121_655 ?
Sr2 Sr1 Sr2 88.4(3) . 121_655 ?
Sr2 Sr1 Sr2 59.09(16) 161_665 121_655 ?
O2 Sr2 O16 107.4(13) . 161_665 ?
O2 Sr2 O7 70.4(8) . 100_655 ?
O16 Sr2 O7 69.9(8) 161_665 100_655 ?
O2 Sr2 O7 70.4(8) . . ?
O16 Sr2 O7 69.9(8) 161_665 . ?
O7 Sr2 O7 110.1(13) 100_655 . ?
O2 Sr2 OW2 71.9(9) . 100_655 ?
O16 Sr2 OW2 137.4(6) 161_665 100_655 ?
O7 Sr2 OW2 70.1(8) 100_655 100_655 ?
O7 Sr2 OW2 139.4(9) . 100_655 ?
O2 Sr2 OW2 71.9(9) . . ?
O16 Sr2 OW2 137.4(6) 161_665 . ?
O7 Sr2 OW2 139.4(9) 100_655 . ?
O7 Sr2 OW2 70.1(8) . . ?
OW2 Sr2 OW2 84.2(11) 100_655 . ?
O2 Sr2 OW2 137.4(6) . 68_454 ?
O16 Sr2 OW2 71.2(8) 161_665 68_454 ?
O7 Sr2 OW2 138.1(9) 100_655 68_454 ?
O7 Sr2 OW2 69.4(8) . 68_454 ?
OW2 Sr2 OW2 138.5(10) 100_655 68_454 ?
OW2 Sr2 OW2 81.5(11) . 68_454 ?
O2 Sr2 OW2 137.4(6) . 161_665 ?
O16 Sr2 OW2 71.2(8) 161_665 161_665 ?
O7 Sr2 OW2 69.4(8) 100_655 161_665 ?
O7 Sr2 OW2 138.1(9) . 161_665 ?
OW2 Sr2 OW2 81.5(11) 100_655 161_665 ?
OW2 Sr2 OW2 138.5(10) . 161_665 ?
OW2 Sr2 OW2 84.0(11) 68_454 161_665 ?
O2 Sr2 OW1 126.8(10) . . ?
O16 Sr2 OW1 125.7(9) 161_665 . ?
O7 Sr2 OW1 124.9(6) 100_655 . ?
O7 Sr2 OW1 124.9(6) . . ?
OW2 Sr2 OW1 69.3(6) 100_655 . ?
OW2 Sr2 OW1 69.3(6) . . ?
OW2 Sr2 OW1 69.2(6) 68_454 . ?
OW2 Sr2 OW1 69.2(6) 161_665 . ?
O2 Sr2 Sr2 81.8(10) . 89_445 ?
O16 Sr2 Sr2 170.7(9) 161_665 89_445 ?
O7 Sr2 Sr2 114.4(7) 100_655 89_445 ?
O7 Sr2 Sr2 114.4(7) . 89_445 ?
OW2 Sr2 Sr2 44.7(6) 100_655 89_445 ?
OW2 Sr2 Sr2 44.7(6) . 89_445 ?
OW2 Sr2 Sr2 102.2(6) 68_454 89_445 ?
OW2 Sr2 Sr2 102.2(6) 161_665 89_445 ?
OW1 Sr2 Sr2 45.0 . 89_445 ?
O2 Sr2 Sr2 171.8(10) . 161_665 ?
O16 Sr2 Sr2 80.7(9) 161_665 161_665 ?
O7 Sr2 Sr2 113.4(7) 100_655 161_665 ?
O7 Sr2 Sr2 113.4(7) . 161_665 ?
OW2 Sr2 Sr2 102.2(6) 100_655 161_665 ?
OW2 Sr2 Sr2 102.2(6) . 161_665 ?
OW2 Sr2 Sr2 44.5(6) 68_454 161_665 ?
OW2 Sr2 Sr2 44.5(6) 161_665 161_665 ?
OW1 Sr2 Sr2 45.0 . 161_665 ?
Sr2 Sr2 Sr2 90.002(1) 89_445 161_665 ?
O2 Sr2 Sr1 114.7(6) . . ?
O16 Sr2 Sr1 114.0(6) 161_665 . ?
O7 Sr2 Sr1 170.7(7) 100_655 . ?
O7 Sr2 Sr1 79.2(6) . . ?
OW2 Sr2 Sr1 103.5(6) 100_655 . ?
OW2 Sr2 Sr1 43.4(6) . . ?
OW2 Sr2 Sr1 43.4(6) 68_454 . ?
OW2 Sr2 Sr1 103.4(6) 161_665 . ?
OW1 Sr2 Sr1 45.78(14) . . ?
Sr2 Sr2 Sr1 60.46(8) 89_445 . ?
Sr2 Sr2 Sr1 60.45(8) 161_665 . ?
O24 Sr3 O24 107.1(16) . 98 ?
O24 Sr3 O19 69.1(6) . 130_554 ?
O24 Sr3 O19 69.1(6) 98 130_554 ?
O24 Sr3 O19 69.1(6) . 129_655 ?
O24 Sr3 O19 69.1(6) 98 129_655 ?
O19 Sr3 O19 106.1(18) 130_554 129_655 ?
O24 Sr3 OW4 73.0(8) . 3_655 ?
O24 Sr3 OW4 139.0(4) 98 3_655 ?
O19 Sr3 OW4 139.0(4) 130_554 3_655 ?
O19 Sr3 OW4 73.3(9) 129_655 3_655 ?
O24 Sr3 OW4 139.0(4) . 100_655 ?
O24 Sr3 OW4 73.0(8) 98 100_655 ?
O19 Sr3 OW4 139.0(4) 130_554 100_655 ?
O19 Sr3 OW4 73.3(9) 129_655 100_655 ?
OW4 Sr3 OW4 81.3(5) 3_655 100_655 ?
O24 Sr3 OW4 73.0(8) . 98 ?
O24 Sr3 OW4 139.0(4) 98 98 ?
O19 Sr3 OW4 73.3(9) 130_554 98 ?
O19 Sr3 OW4 139.0(4) 129_655 98 ?
OW4 Sr3 OW4 81.3(5) 3_655 98 ?
OW4 Sr3 OW4 134.2(15) 100_655 98 ?
O24 Sr3 OW4 139.0(4) . . ?
O24 Sr3 OW4 73.0(8) 98 . ?
O19 Sr3 OW4 73.3(9) 130_554 . ?
O19 Sr3 OW4 139.0(4) 129_655 . ?
OW4 Sr3 OW4 134.2(15) 3_655 . ?
OW4 Sr3 OW4 81.3(5) 100_655 . ?
OW4 Sr3 OW4 81.3(5) 98 . ?
O24 Sr3 OW3 126.4(8) . . ?
O24 Sr3 OW3 126.4(8) 98 . ?
O19 Sr3 OW3 126.9(9) 130_554 . ?
O19 Sr3 OW3 126.9(9) 129_655 . ?
OW4 Sr3 OW3 67.1(7) 3_655 . ?
OW4 Sr3 OW3 67.1(7) 100_655 . ?
OW4 Sr3 OW3 67.1(7) 98 . ?
OW4 Sr3 OW3 67.1(7) . . ?
O24 Sr3 Sr3 81.4(8) . 149_565 ?
O24 Sr3 Sr3 171.4(8) 98 149_565 ?
O19 Sr3 Sr3 115.2(6) 130_554 149_565 ?
O19 Sr3 Sr3 115.2(6) 129_655 149_565 ?
OW4 Sr3 Sr3 42.6(5) 3_655 149_565 ?
OW4 Sr3 Sr3 100.7(6) 100_655 149_565 ?
OW4 Sr3 Sr3 42.6(5) 98 149_565 ?
OW4 Sr3 Sr3 100.7(6) . 149_565 ?
OW3 Sr3 Sr3 45.000(1) . 149_565 ?
O24 Sr3 Sr3 114.8(5) . 129_655 ?
O24 Sr3 Sr3 114.8(5) 98 129_655 ?
O19 Sr3 Sr3 171.9(9) 130_554 129_655 ?
O19 Sr3 Sr3 81.9(9) 129_655 129_655 ?
OW4 Sr3 Sr3 42.6(5) 3_655 129_655 ?
OW4 Sr3 Sr3 42.6(5) 100_655 129_655 ?
OW4 Sr3 Sr3 100.7(6) 98 129_655 ?
OW4 Sr3 Sr3 100.7(6) . 129_655 ?
OW3 Sr3 Sr3 45.0 . 129_655 ?
Sr3 Sr3 Sr3 60.0 149_565 129_655 ?
O24 Sr3 Sr3 114.8(5) . 33_554 ?
O24 Sr3 Sr3 114.8(5) 98 33_554 ?
O19 Sr3 Sr3 81.9(9) 130_554 33_554 ?
O19 Sr3 Sr3 171.9(9) 129_655 33_554 ?
OW4 Sr3 Sr3 100.7(6) 3_655 33_554 ?
OW4 Sr3 Sr3 100.7(6) 100_655 33_554 ?
OW4 Sr3 Sr3 42.6(5) 98 33_554 ?
OW4 Sr3 Sr3 42.6(5) . 33_554 ?
OW3 Sr3 Sr3 45.0 . 33_554 ?
Sr3 Sr3 Sr3 60.0 149_565 33_554 ?
Sr3 Sr3 Sr3 90.0 129_655 33_554 ?
OW5 Sr4 OW6 138.8(13) . . ?
OW5 Sr4 OW7 130.5(11) . . ?
OW6 Sr4 OW7 84.7(13) . . ?
OW5 Sr4 OW8 71.6(11) . . ?
OW6 Sr4 OW8 149.1(13) . . ?
OW7 Sr4 OW8 72.3(11) . . ?
OW5 Sr4 OW10 122.0(19) . . ?
OW6 Sr4 OW10 76(2) . . ?
OW7 Sr4 OW10 83.8(19) . . ?
OW8 Sr4 OW10 81.1(19) . . ?
OW5 Sr4 OW9 69.2(12) . . ?
OW6 Sr4 OW9 75.1(13) . . ?
OW7 Sr4 OW9 118.6(12) . . ?
OW8 Sr4 OW9 134.0(12) . . ?
OW10 Sr4 OW9 141.2(19) . . ?
OW5 Sr4 O6 77.3(11) . . ?
OW6 Sr4 O6 75.3(12) . . ?
OW7 Sr4 O6 150.5(10) . . ?
OW8 Sr4 O6 116.2(10) . . ?
OW10 Sr4 O6 70.6(18) . . ?
OW9 Sr4 O6 77.2(11) . . ?
OW5 Sr4 OW11 70.2(11) . . ?
OW6 Sr4 OW11 115.0(13) . . ?
OW7 Sr4 OW11 69.2(11) . . ?
OW8 Sr4 OW11 76.2(10) . . ?
OW10 Sr4 OW11 148.8(19) . . ?
OW9 Sr4 OW11 68.6(12) . . ?
O6 Sr4 OW11 139.1(10) . . ?
OW5 Sr4 U2 66.5(9) . . ?
OW6 Sr4 U2 82.0(10) . . ?
OW7 Sr4 U2 162.4(8) . . ?
OW8 Sr4 U2 115.3(8) . . ?
OW10 Sr4 U2 81.9(17) . . ?
OW9 Sr4 U2 68.8(9) . . ?
O6 Sr4 U2 12.1(6) . . ?
OW11 Sr4 U2 127.2(8) . . ?
U1 O2 Sr2 158(2) . . ?
O4 O3 U2 77.6(14) . . ?
O4 O3 U1 73.8(14) . . ?
U2 O3 U1 127.4(11) . . ?
O3 O4 U1 71.4(14) . . ?
O3 O4 U2 67.9(14) . . ?
U1 O4 U2 120.3(10) . . ?
U1 O5 U4 106.9(10) . . ?
U2 O6 Sr4 149.0(15) . . ?
U2 O7 Sr2 155.6(14) . . ?
O9 O8 U2 74.8(14) 161_665 . ?
O9 O8 U4 72.9(14) 161_665 161_665 ?
U2 O8 U4 126.6(11) . 161_665 ?
O8 O9 U4 70.6(13) 188_656 . ?
O8 O9 U2 68.6(13) 188_656 188_656 ?
U4 O9 U2 121.4(10) . 188_656 ?
U3 O10 U2 108.0(10) . . ?
U3 O11 U2 106.6(9) . . ?
U3 O13 Sr1 158.4(15) . . ?
O15 O14 U3 74.6(17) 89_445 . ?
O15 O14 U3 72.5(16) 89_445 89_445 ?
U3 O14 U3 125.0(13) . 89_445 ?
O14 O15 U3 72.4(16) 68_454 . ?
O14 O15 U3 70.2(16) 68_454 68_454 ?
U3 O15 U3 122.4(11) . 68_454 ?
U4 O16 Sr2 157(2) . 89_445 ?
U5 O19 Sr3 159(2) . 149_565 ?
O21 O20 U6 73.9(14) 151 54_565 ?
O21 O20 U5 73.5(14) 151 . ?
U6 O20 U5 124.5(10) 54_565 . ?
O20 O21 U5 71.0(14) 130_554 130_554 ?
O20 O21 U6 70.4(14) 130_554 . ?
U5 O21 U6 121.0(10) 130_554 . ?
U5 O22 U6 109.1(9) . . ?
U6 O24 Sr3 158.3(18) . . ?
Sr2 OW1 Sr2 180.0 . 121_655 ?
Sr2 OW1 Sr2 90.002(1) . 161_665 ?
Sr2 OW1 Sr2 90.0 121_655 161_665 ?
Sr2 OW1 Sr2 90.0 . 89_445 ?
Sr2 OW1 Sr2 90.0 121_655 89_445 ?
Sr2 OW1 Sr2 180.00(13) 161_665 89_445 ?
Sr2 OW1 Sr1 90.000(1) . . ?
Sr2 OW1 Sr1 90.000(1) 121_655 . ?
Sr2 OW1 Sr1 90.000(1) 161_665 . ?
Sr2 OW1 Sr1 90.000(1) 89_445 . ?
Sr2 OW1 Sr1 90.000(1) . 121_655 ?
Sr2 OW1 Sr1 90.000(1) 121_655 121_655 ?
Sr2 OW1 Sr1 90.000(1) 161_665 121_655 ?
Sr2 OW1 Sr1 90.000(1) 89_445 121_655 ?
Sr1 OW1 Sr1 180.0 . 121_655 ?
Sr1 OW2 Sr2 92.9(8) . . ?
Sr1 OW2 Sr2 92.8(8) . 89_445 ?
Sr2 OW2 Sr2 90.8(8) . 89_445 ?
Sr3 OW3 Sr3 90.0 . 129_655 ?
Sr3 OW3 Sr3 180.0 . 97_665 ?
Sr3 OW3 Sr3 90.0 129_655 97_665 ?
Sr3 OW3 Sr3 90.0 . 53_554 ?
Sr3 OW3 Sr3 90.0 129_655 53_554 ?
Sr3 OW3 Sr3 90.0 97_665 53_554 ?
Sr3 OW3 Sr3 90.0 . 149_565 ?
Sr3 OW3 Sr3 90.0 129_655 149_565 ?
Sr3 OW3 Sr3 90.0 97_665 149_565 ?
Sr3 OW3 Sr3 180.0 53_554 149_565 ?
Sr3 OW3 Sr3 90.000(1) . 33_554 ?
Sr3 OW3 Sr3 180.0 129_655 33_554 ?
Sr3 OW3 Sr3 90.0 97_665 33_554 ?
Sr3 OW3 Sr3 90.000(1) 53_554 33_554 ?
Sr3 OW3 Sr3 90.0 149_565 33_554 ?
Sr3 OW4 Sr3 94.7(10) . 33_554 ?
Sr3 OW4 Sr3 94.7(10) . 53_554 ?
Sr3 OW4 Sr3 94.7(10) 33_554 53_554 ?

_refine_diff_density_max         2.876
_refine_diff_density_min         -4.659
_refine_diff_density_rms         0.447

####################################################################### 
# 
# 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_cau24_i4m
_database_code_depnum_ccdc_archive 'CCDC 1565927'
_audit_update_record             
;
2017-07-31 deposited with the CCDC.
2017-08-07 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_cau24_i4m           
;
RESPONSE: The crystal did not diffract well to high angles.
;
_vrf_PLAT975_cau24_i4m           
; 
RESPONSE: Lighter elements including cations and O atoms of water molecules 
display positional disorder.
;
_vrf_PLAT306_cau24_i4m           
; 
RESPONSE: H atom positions could not be localized because of the disparity in 
scattering factors of heavy U atoms versus lighter H atoms.
;
_vrf_PLAT601_cau24_i4m           
;
RESPONSE: Including a SQUEEZE procedure did not have an appreciable effect on
refinement quality and was not used in the final refinement. 
;
_vrf_PLAT971_cau24_i4m           
;
RESPONSE: The residual density near U atoms is due to Fourier truncation 
ripples resulting from heavy U atoms being present. Residual density near 
cations and O sites that correspond to water molecules is due to positional 
disorder of cations and solvent molecules.
;
_vrf_PLAT972_cau24_i4m           
;
RESPONSE: The residual density near U atoms is due to Fourier truncation 
ripples resulting from heavy U atoms being present. Residual density near 
cations and O sites that correspond to water molecules is due to positional 
disorder of cations and solvent molecules.
;
_vrf_PLAT976_cau24_i4m           
; 
RESPONSE: For O atoms that are bonded to U, the residual density is 
due to Fourier truncation ripples that result from heavy U atoms being
present. 
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ca6 Li8 O172 U24'
_chemical_formula_weight         8760.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
U U -9.6767 9.6646 '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'
Li Li -0.0003 0.0001 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 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.
;

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

_cell_length_a                   18.282(3)
_cell_length_b                   18.282(3)
_cell_length_c                   26.436(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8836(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4500
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      21.25

_exptl_crystal_description       octahedral
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.293
_exptl_crystal_F_000             7456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    22.195
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4617
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_process_details   'SADABS (Krause 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30783
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.1209
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.354
_diffrn_reflns_theta_max         21.607
_diffrn_reflns_theta_full        21.607
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             2614
_reflns_number_gt                2169
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²+1623.4768P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2614
_refine_ls_number_parameters     150
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1731
_refine_ls_wR_factor_gt          0.1621
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_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_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 0.68343(9) 0.15084(9) 0.5000 0.0322(5) Uani 1 2 d S T P . .
U2 U 0.81259(7) 0.24742(7) 0.38898(4) 0.0328(4) Uani 1 1 d . . . . .
U3 U 0.65543(10) -0.05938(9) 0.5000 0.0352(5) Uani 1 2 d S T P . .
U4 U 0.90394(6) 0.12821(6) 0.28575(4) 0.0328(4) Uani 1 1 d . . . . .
Ca1 Ca 0.9086(5) 0.1223(5) 0.5000 0.044(3) Uani 1 2 d S T P . .
Ca2 Ca 1.0000 0.0000 0.3956(6) 0.054(4) Uani 1 4 d S T P . .
Li1 Li 1.0000 0.5000 0.336(4) 0.07(3) Uiso 1 2 d S . P . .
Li2 Li 0.777(7) -0.009(7) 0.124(5) 0.05(3) Uiso 0.5 1 d . . P . .
O1 O 0.7728(14) 0.1176(14) 0.5000 0.028(6) Uiso 1 2 d S . P . .
O2 O 0.5896(15) 0.1799(15) 0.5000 0.036(7) Uiso 1 2 d S . P . .
O3 O 0.7174(11) 0.2501(11) 0.4477(7) 0.036(5) Uiso 1 1 d . . . . .
O4 O 0.7008(11) 0.1895(11) 0.4136(7) 0.037(5) Uiso 1 1 d . . . . .
O5 O 0.6493(11) 0.0481(12) 0.4487(8) 0.045(6) Uiso 1 1 d . . . . .
O6 O 0.8634(10) 0.1809(10) 0.4250(7) 0.035(5) Uiso 1 1 d . . . . .
O7 O 0.7627(11) 0.3109(11) 0.3491(8) 0.039(5) Uiso 1 1 d . . . . .
O8 O 0.7919(11) 0.1544(11) 0.3272(8) 0.039(5) Uiso 1 1 d . . . . .
O9 O 0.9094(10) 0.2443(10) 0.3273(7) 0.032(5) Uiso 1 1 d . . . . .
O10 O 0.6597(12) -0.1652(12) 0.4487(8) 0.048(6) Uiso 1 1 d . . . . .
O11 O 0.8996(11) 0.3408(11) 0.4135(8) 0.042(5) Uiso 1 1 d . . . . .
O12 O 0.7509(14) -0.0500(14) 0.5000 0.028(6) Uiso 1 2 d S . P . .
O13 O 0.5582(15) -0.0647(15) 0.5000 0.034(7) Uiso 1 2 d S . P . .
O14 O 0.9351(10) 0.0862(10) 0.3434(7) 0.027(5) Uiso 1 1 d . . . . .
O15 O 0.8695(11) 0.1727(11) 0.2294(7) 0.037(5) Uiso 1 1 d . . . . .
O16 O 0.8950(10) 0.0146(10) 0.2433(7) 0.031(5) Uiso 1 1 d . . . . .
O17 O 0.8252(10) 0.0259(10) 0.2706(7) 0.035(5) Uiso 1 1 d . . . . .
OW1 O 0.8841(12) 0.0166(12) 0.4432(9) 0.053(7) Uiso 1 1 d . . . . .
OW2 O 0.925(4) 0.415(4) 0.325(3) 0.10(2) Uiso 0.5 1 d . . P . .
OW3 O 0.940(4) 0.519(4) 0.395(3) 0.12(2) Uiso 0.5 1 d . . P . .
OW4 O 0.7318(18) -0.0953(18) 0.1483(13) 0.020(8) Uiso 0.5 1 d . . P . .
OW5 O 0.730(3) 0.049(3) 0.192(2) 0.067(15) Uiso 0.5 1 d . . P . .
OW6 O 0.867(3) 0.031(3) 0.145(2) 0.075(16) Uiso 0.5 1 d . . P . .
OW7 O 0.846(2) -0.102(2) 0.0739(17) 0.046(11) Uiso 0.5 1 d . . P . .
OW8 O 0.5287(18) -0.2309(18) 0.4355(13) 0.101(10) Uiso 1 1 d . . . . .
OW9 O 0.7702(10) 0.0341(10) 0.3854(7) 0.032(5) Uiso 1 1 d . . . . .
OW10 O 0.689(2) 0.178(2) 0.2563(15) 0.034(10) 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 O1 1.74(3) . ?
U1 O2 1.80(3) . ?
U1 O3 2.365(19) . ?
U1 O3 2.365(19) 10_556 ?
U1 O5 2.40(2) 10_556 ?
U1 O5 2.40(2) . ?
U1 O4 2.41(2) . ?
U1 O4 2.41(2) 10_556 ?
U1 U3 3.877(2) . ?
U1 Ca1 4.149(10) . ?
U2 O6 1.802(19) . ?
U2 O7 1.81(2) . ?
U2 O3 2.33(2) . ?
U2 O10 2.35(2) 4_665 ?
U2 O8 2.39(2) . ?
U2 O4 2.39(2) . ?
U2 O9 2.407(19) . ?
U2 O11 2.42(2) . ?
U2 U4 3.8712(17) . ?
U2 Ca1 4.115(7) . ?
U3 O12 1.75(3) . ?
U3 O13 1.78(3) . ?
U3 O10 2.36(2) 10_556 ?
U3 O10 2.36(2) . ?
U3 O5 2.39(2) . ?
U3 O5 2.39(2) 10_556 ?
U3 O11 2.41(2) 3_645 ?
U3 O11 2.41(2) 12_646 ?
U3 Ca1 4.106(10) 3_645 ?
U4 O14 1.800(18) . ?
U4 O15 1.81(2) . ?
U4 O16 2.352(18) 4_665 ?
U4 O16 2.366(18) . ?
U4 O8 2.37(2) . ?
U4 O9 2.391(19) . ?
U4 O17 2.394(19) . ?
U4 O17 2.420(19) 4_665 ?
U4 Ca2 4.124(11) . ?
Ca1 O6 2.40(2) . ?
Ca1 O6 2.40(2) 10_556 ?
Ca1 O12 2.44(3) 11_666 ?
Ca1 OW1 2.48(2) 11_666 ?
Ca1 OW1 2.48(2) 4_665 ?
Ca1 O1 2.48(3) . ?
Ca1 OW1 2.49(2) . ?
Ca1 OW1 2.49(2) 10_556 ?
Ca1 Ca2 3.925(13) . ?
Ca1 Ca2 3.925(13) 9_756 ?
Ca1 Ca1 3.947(14) 11_666 ?
Ca1 Ca1 3.947(14) 3_645 ?
Ca2 O14 2.41(2) . ?
Ca2 O14 2.41(2) 3_645 ?
Ca2 O14 2.41(2) 2_755 ?
Ca2 O14 2.41(2) 4_665 ?
Ca2 OW1 2.48(2) 4_665 ?
Ca2 OW1 2.48(2) 2_755 ?
Ca2 OW1 2.48(2) 3_645 ?
Ca2 OW1 2.48(2) . ?
Ca2 Ca1 3.925(13) 11_666 ?
Ca2 Ca1 3.925(13) 9_756 ?
Ca2 Ca1 3.925(13) 3_645 ?
Li1 OW3 1.95(11) 2_765 ?
Li1 OW3 1.95(11) . ?
Li1 OW2 2.10(7) 2_765 ?
Li1 OW2 2.10(7) . ?
Li2 OW4 1.88(12) . ?
Li2 OW6 1.89(13) . ?
Li2 OW8 1.92(13) 16_545 ?
Li2 OW5 2.24(13) . ?
Li2 OW7 2.50(13) . ?
O3 O4 1.46(3) . ?
O10 O11 1.51(3) 3_645 ?
O10 U2 2.35(2) 3_645 ?
O11 O10 1.51(3) 4_665 ?
O11 U3 2.41(2) 11_666 ?
O12 Ca1 2.44(3) 3_645 ?
O16 O17 1.48(3) . ?
O16 U4 2.352(18) 3_645 ?
O17 U4 2.420(19) 3_645 ?
OW1 Ca1 2.48(2) 3_645 ?
OW8 Li2 1.92(13) 15 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O2 176.8(12) . . ?
O1 U1 O3 91.2(8) . . ?
O2 U1 O3 91.4(9) . . ?
O1 U1 O3 91.2(8) . 10_556 ?
O2 U1 O3 91.4(9) . 10_556 ?
O3 U1 O3 71.6(9) . 10_556 ?
O1 U1 O5 88.3(8) . 10_556 ?
O2 U1 O5 89.0(9) . 10_556 ?
O3 U1 O5 178.5(7) . 10_556 ?
O3 U1 O5 109.8(7) 10_556 10_556 ?
O1 U1 O5 88.3(8) . . ?
O2 U1 O5 89.0(9) . . ?
O3 U1 O5 109.8(7) . . ?
O3 U1 O5 178.5(7) 10_556 . ?
O5 U1 O5 68.9(10) 10_556 . ?
O1 U1 O4 88.8(5) . . ?
O2 U1 O4 92.2(5) . . ?
O3 U1 O4 35.6(6) . . ?
O3 U1 O4 107.2(7) 10_556 . ?
O5 U1 O4 143.0(7) 10_556 . ?
O5 U1 O4 74.2(7) . . ?
O1 U1 O4 88.8(5) . 10_556 ?
O2 U1 O4 92.2(5) . 10_556 ?
O3 U1 O4 107.2(7) . 10_556 ?
O3 U1 O4 35.6(6) 10_556 10_556 ?
O5 U1 O4 74.2(7) 10_556 10_556 ?
O5 U1 O4 143.0(7) . 10_556 ?
O4 U1 O4 142.6(9) . 10_556 ?
O1 U1 U3 77.2(8) . . ?
O2 U1 U3 99.6(9) . . ?
O3 U1 U3 142.7(5) . . ?
O3 U1 U3 142.7(5) 10_556 . ?
O5 U1 U3 35.9(5) 10_556 . ?
O5 U1 U3 35.9(5) . . ?
O4 U1 U3 107.9(5) . . ?
O4 U1 U3 107.9(5) 10_556 . ?
O1 U1 Ca1 13.2(8) . . ?
O2 U1 Ca1 170.0(9) . . ?
O3 U1 Ca1 80.6(5) . . ?
O3 U1 Ca1 80.6(5) 10_556 . ?
O5 U1 Ca1 99.2(5) 10_556 . ?
O5 U1 Ca1 99.2(5) . . ?
O4 U1 Ca1 84.6(5) . . ?
O4 U1 Ca1 84.6(5) 10_556 . ?
U3 U1 Ca1 90.36(14) . . ?
O6 U2 O7 176.3(9) . . ?
O6 U2 O3 92.7(8) . . ?
O7 U2 O3 89.9(8) . . ?
O6 U2 O10 92.5(8) . 4_665 ?
O7 U2 O10 90.8(8) . 4_665 ?
O3 U2 O10 70.6(7) . 4_665 ?
O6 U2 O8 87.9(8) . . ?
O7 U2 O8 88.8(8) . . ?
O3 U2 O8 110.6(7) . . ?
O10 U2 O8 178.8(7) 4_665 . ?
O6 U2 O4 89.9(8) . . ?
O7 U2 O4 90.7(8) . . ?
O3 U2 O4 36.0(7) . . ?
O10 U2 O4 106.5(7) 4_665 . ?
O8 U2 O4 74.6(7) . . ?
O6 U2 O9 87.9(8) . . ?
O7 U2 O9 89.5(8) . . ?
O3 U2 O9 179.0(7) . . ?
O10 U2 O9 110.2(7) 4_665 . ?
O8 U2 O9 68.7(7) . . ?
O4 U2 O9 143.3(7) . . ?
O6 U2 O11 89.7(8) . . ?
O7 U2 O11 92.0(8) . . ?
O3 U2 O11 107.3(7) . . ?
O10 U2 O11 36.7(7) 4_665 . ?
O8 U2 O11 142.1(7) . . ?
O4 U2 O11 143.2(7) . . ?
O9 U2 O11 73.5(7) . . ?
O6 U2 U4 76.7(6) . . ?
O7 U2 U4 99.7(6) . . ?
O3 U2 U4 143.4(5) . . ?
O10 U2 U4 143.6(5) 4_665 . ?
O8 U2 U4 35.5(5) . . ?
O4 U2 U4 108.1(5) . . ?
O9 U2 U4 36.1(4) . . ?
O11 U2 U4 107.6(5) . . ?
O6 U2 Ca1 13.6(6) . . ?
O7 U2 Ca1 170.0(6) . . ?
O3 U2 Ca1 81.7(5) . . ?
O10 U2 Ca1 81.3(5) 4_665 . ?
O8 U2 Ca1 99.2(5) . . ?
O4 U2 Ca1 85.6(5) . . ?
O9 U2 Ca1 99.0(5) . . ?
O11 U2 Ca1 85.5(5) . . ?
U4 U2 Ca1 90.33(10) . . ?
O12 U3 O13 177.6(12) . . ?
O12 U3 O10 92.7(9) . 10_556 ?
O13 U3 O10 89.3(9) . 10_556 ?
O12 U3 O10 92.7(9) . . ?
O13 U3 O10 89.3(9) . . ?
O10 U3 O10 70.0(11) 10_556 . ?
O12 U3 O5 88.1(9) . . ?
O13 U3 O5 89.9(9) . . ?
O10 U3 O5 179.1(8) 10_556 . ?
O10 U3 O5 110.4(7) . . ?
O12 U3 O5 88.1(9) . 10_556 ?
O13 U3 O5 89.9(9) . 10_556 ?
O10 U3 O5 110.4(7) 10_556 10_556 ?
O10 U3 O5 179.1(8) . 10_556 ?
O5 U3 O5 69.2(10) . 10_556 ?
O12 U3 O11 90.1(6) . 3_645 ?
O13 U3 O11 90.7(6) . 3_645 ?
O10 U3 O11 106.8(7) 10_556 3_645 ?
O10 U3 O11 36.8(7) . 3_645 ?
O5 U3 O11 73.7(7) . 3_645 ?
O5 U3 O11 142.8(7) 10_556 3_645 ?
O12 U3 O11 90.1(6) . 12_646 ?
O13 U3 O11 90.7(6) . 12_646 ?
O10 U3 O11 36.8(7) 10_556 12_646 ?
O10 U3 O11 106.8(7) . 12_646 ?
O5 U3 O11 142.8(7) . 12_646 ?
O5 U3 O11 73.7(7) 10_556 12_646 ?
O11 U3 O11 143.5(10) 3_645 12_646 ?
O12 U3 U1 76.8(8) . . ?
O13 U3 U1 100.7(9) . . ?
O10 U3 U1 143.8(5) 10_556 . ?
O10 U3 U1 143.8(5) . . ?
O5 U3 U1 36.0(5) . . ?
O5 U3 U1 36.0(5) 10_556 . ?
O11 U3 U1 107.8(5) 3_645 . ?
O11 U3 U1 107.8(5) 12_646 . ?
O12 U3 Ca1 13.8(8) . 3_645 ?
O13 U3 Ca1 168.7(9) . 3_645 ?
O10 U3 Ca1 81.4(5) 10_556 3_645 ?
O10 U3 Ca1 81.4(5) . 3_645 ?
O5 U3 Ca1 99.4(5) . 3_645 ?
O5 U3 Ca1 99.4(5) 10_556 3_645 ?
O11 U3 Ca1 85.8(5) 3_645 3_645 ?
O11 U3 Ca1 85.8(5) 12_646 3_645 ?
U1 U3 Ca1 90.61(14) . 3_645 ?
O14 U4 O15 177.4(8) . . ?
O14 U4 O16 93.2(7) . 4_665 ?
O15 U4 O16 89.3(8) . 4_665 ?
O14 U4 O16 92.8(7) . . ?
O15 U4 O16 88.9(8) . . ?
O16 U4 O16 71.0(9) 4_665 . ?
O14 U4 O8 88.1(7) . . ?
O15 U4 O8 89.4(8) . . ?
O16 U4 O8 178.5(7) 4_665 . ?
O16 U4 O8 109.7(7) . . ?
O14 U4 O9 88.7(7) . . ?
O15 U4 O9 89.6(8) . . ?
O16 U4 O9 110.1(6) 4_665 . ?
O16 U4 O9 178.1(6) . . ?
O8 U4 O9 69.2(7) . . ?
O14 U4 O17 89.9(7) . . ?
O15 U4 O17 90.2(8) . . ?
O16 U4 O17 107.2(6) 4_665 . ?
O16 U4 O17 36.2(6) . . ?
O8 U4 O17 73.5(7) . . ?
O9 U4 O17 142.7(6) . . ?
O14 U4 O17 90.0(7) . 4_665 ?
O15 U4 O17 91.5(8) . 4_665 ?
O16 U4 O17 36.1(6) 4_665 4_665 ?
O16 U4 O17 107.1(6) . 4_665 ?
O8 U4 O17 143.2(7) . 4_665 ?
O9 U4 O17 74.1(6) . 4_665 ?
O17 U4 O17 143.2(9) . 4_665 ?
O14 U4 U2 77.3(6) . . ?
O15 U4 U2 100.2(6) . . ?
O16 U4 U2 144.0(5) 4_665 . ?
O16 U4 U2 143.0(5) . . ?
O8 U4 U2 35.7(5) . . ?
O9 U4 U2 36.3(5) . . ?
O17 U4 U2 107.4(5) . . ?
O17 U4 U2 108.4(5) 4_665 . ?
O14 U4 Ca2 13.2(6) . . ?
O15 U4 Ca2 169.4(6) . . ?
O16 U4 Ca2 82.4(5) 4_665 . ?
O16 U4 Ca2 82.2(5) . . ?
O8 U4 Ca2 99.0(5) . . ?
O9 U4 Ca2 99.4(5) . . ?
O17 U4 Ca2 86.0(5) . . ?
O17 U4 Ca2 85.7(5) 4_665 . ?
U2 U4 Ca2 90.42(16) . . ?
O6 Ca1 O6 111.4(10) . 10_556 ?
O6 Ca1 O12 71.5(6) . 11_666 ?
O6 Ca1 O12 71.5(6) 10_556 11_666 ?
O6 Ca1 OW1 142.5(8) . 11_666 ?
O6 Ca1 OW1 78.2(7) 10_556 11_666 ?
O12 Ca1 OW1 78.3(7) 11_666 11_666 ?
O6 Ca1 OW1 78.2(7) . 4_665 ?
O6 Ca1 OW1 142.5(8) 10_556 4_665 ?
O12 Ca1 OW1 78.3(7) 11_666 4_665 ?
OW1 Ca1 OW1 74.4(11) 11_666 4_665 ?
O6 Ca1 O1 70.8(6) . . ?
O6 Ca1 O1 70.8(6) 10_556 . ?
O12 Ca1 O1 110.0(9) 11_666 . ?
OW1 Ca1 O1 142.5(5) 11_666 . ?
OW1 Ca1 O1 142.5(5) 4_665 . ?
O6 Ca1 OW1 77.7(7) . . ?
O6 Ca1 OW1 141.6(8) 10_556 . ?
O12 Ca1 OW1 142.6(5) 11_666 . ?
OW1 Ca1 OW1 118.2(10) 11_666 . ?
OW1 Ca1 OW1 75.1(10) 4_665 . ?
O1 Ca1 OW1 78.1(7) . . ?
O6 Ca1 OW1 141.6(8) . 10_556 ?
O6 Ca1 OW1 77.7(7) 10_556 10_556 ?
O12 Ca1 OW1 142.6(5) 11_666 10_556 ?
OW1 Ca1 OW1 75.1(10) 11_666 10_556 ?
OW1 Ca1 OW1 118.2(10) 4_665 10_556 ?
O1 Ca1 OW1 78.1(7) . 10_556 ?
OW1 Ca1 OW1 74.2(11) . 10_556 ?
O6 Ca1 Ca2 79.6(5) . . ?
O6 Ca1 Ca2 169.0(6) 10_556 . ?
O12 Ca1 Ca2 114.2(4) 11_666 . ?
OW1 Ca1 Ca2 93.4(6) 11_666 . ?
OW1 Ca1 Ca2 37.8(5) 4_665 . ?
O1 Ca1 Ca2 113.9(4) . . ?
OW1 Ca1 Ca2 37.8(5) . . ?
OW1 Ca1 Ca2 93.4(6) 10_556 . ?
O6 Ca1 Ca2 169.0(6) . 9_756 ?
O6 Ca1 Ca2 79.6(5) 10_556 9_756 ?
O12 Ca1 Ca2 114.2(4) 11_666 9_756 ?
OW1 Ca1 Ca2 37.8(5) 11_666 9_756 ?
OW1 Ca1 Ca2 93.4(6) 4_665 9_756 ?
O1 Ca1 Ca2 113.9(4) . 9_756 ?
OW1 Ca1 Ca2 93.4(6) . 9_756 ?
OW1 Ca1 Ca2 37.8(5) 10_556 9_756 ?
Ca2 Ca1 Ca2 89.4(4) . 9_756 ?
O6 Ca1 Ca1 113.9(5) . 11_666 ?
O6 Ca1 Ca1 113.8(5) 10_556 11_666 ?
O12 Ca1 Ca1 80.2(7) 11_666 11_666 ?
OW1 Ca1 Ca1 37.5(5) 11_666 11_666 ?
OW1 Ca1 Ca1 37.5(5) 4_665 11_666 ?
O1 Ca1 Ca1 169.8(7) . 11_666 ?
OW1 Ca1 Ca1 93.9(5) . 11_666 ?
OW1 Ca1 Ca1 93.9(5) 10_556 11_666 ?
Ca2 Ca1 Ca1 59.82(11) . 11_666 ?
Ca2 Ca1 Ca1 59.82(11) 9_756 11_666 ?
O6 Ca1 Ca1 113.1(5) . 3_645 ?
O6 Ca1 Ca1 113.1(5) 10_556 3_645 ?
O12 Ca1 Ca1 170.2(7) 11_666 3_645 ?
OW1 Ca1 Ca1 93.9(5) 11_666 3_645 ?
OW1 Ca1 Ca1 93.9(5) 4_665 3_645 ?
O1 Ca1 Ca1 79.8(7) . 3_645 ?
OW1 Ca1 Ca1 37.4(5) . 3_645 ?
OW1 Ca1 Ca1 37.4(5) 10_556 3_645 ?
Ca2 Ca1 Ca1 59.82(11) . 3_645 ?
Ca2 Ca1 Ca1 59.82(11) 9_756 3_645 ?
Ca1 Ca1 Ca1 90.0 11_666 3_645 ?
O14 Ca2 O14 70.8(5) . 3_645 ?
O14 Ca2 O14 110.1(11) . 2_755 ?
O14 Ca2 O14 70.8(5) 3_645 2_755 ?
O14 Ca2 O14 70.8(5) . 4_665 ?
O14 Ca2 O14 110.1(11) 3_645 4_665 ?
O14 Ca2 O14 70.8(5) 2_755 4_665 ?
O14 Ca2 OW1 78.0(7) . 4_665 ?
O14 Ca2 OW1 142.3(7) 3_645 4_665 ?
O14 Ca2 OW1 142.1(7) 2_755 4_665 ?
O14 Ca2 OW1 77.9(7) 4_665 4_665 ?
O14 Ca2 OW1 142.3(7) . 2_755 ?
O14 Ca2 OW1 142.1(7) 3_645 2_755 ?
O14 Ca2 OW1 77.9(7) 2_755 2_755 ?
O14 Ca2 OW1 78.0(7) 4_665 2_755 ?
OW1 Ca2 OW1 75.1(6) 4_665 2_755 ?
O14 Ca2 OW1 142.1(7) . 3_645 ?
O14 Ca2 OW1 77.9(7) 3_645 3_645 ?
O14 Ca2 OW1 78.0(7) 2_755 3_645 ?
O14 Ca2 OW1 142.3(7) 4_665 3_645 ?
OW1 Ca2 OW1 119.1(12) 4_665 3_645 ?
OW1 Ca2 OW1 75.1(6) 2_755 3_645 ?
O14 Ca2 OW1 77.9(7) . . ?
O14 Ca2 OW1 78.0(7) 3_645 . ?
O14 Ca2 OW1 142.3(7) 2_755 . ?
O14 Ca2 OW1 142.1(7) 4_665 . ?
OW1 Ca2 OW1 75.1(6) 4_665 . ?
OW1 Ca2 OW1 119.1(12) 2_755 . ?
OW1 Ca2 OW1 75.1(6) 3_645 . ?
O14 Ca2 Ca1 79.6(5) . . ?
O14 Ca2 Ca1 113.9(5) 3_645 . ?
O14 Ca2 Ca1 170.3(6) 2_755 . ?
O14 Ca2 Ca1 113.6(5) 4_665 . ?
OW1 Ca2 Ca1 37.8(6) 4_665 . ?
OW1 Ca2 Ca1 94.4(7) 2_755 . ?
OW1 Ca2 Ca1 94.4(7) 3_645 . ?
OW1 Ca2 Ca1 37.9(6) . . ?
O14 Ca2 Ca1 113.9(5) . 11_666 ?
O14 Ca2 Ca1 170.3(6) 3_645 11_666 ?
O14 Ca2 Ca1 113.6(5) 2_755 11_666 ?
O14 Ca2 Ca1 79.6(5) 4_665 11_666 ?
OW1 Ca2 Ca1 37.9(6) 4_665 11_666 ?
OW1 Ca2 Ca1 37.8(6) 2_755 11_666 ?
OW1 Ca2 Ca1 94.4(7) 3_645 11_666 ?
OW1 Ca2 Ca1 94.4(7) . 11_666 ?
Ca1 Ca2 Ca1 60.4(2) . 11_666 ?
O14 Ca2 Ca1 170.3(6) . 9_756 ?
O14 Ca2 Ca1 113.6(5) 3_645 9_756 ?
O14 Ca2 Ca1 79.6(5) 2_755 9_756 ?
O14 Ca2 Ca1 113.9(5) 4_665 9_756 ?
OW1 Ca2 Ca1 94.4(7) 4_665 9_756 ?
OW1 Ca2 Ca1 37.9(6) 2_755 9_756 ?
OW1 Ca2 Ca1 37.8(6) 3_645 9_756 ?
OW1 Ca2 Ca1 94.4(7) . 9_756 ?
Ca1 Ca2 Ca1 90.6(4) . 9_756 ?
Ca1 Ca2 Ca1 60.4(2) 11_666 9_756 ?
O14 Ca2 Ca1 113.6(5) . 3_645 ?
O14 Ca2 Ca1 79.6(5) 3_645 3_645 ?
O14 Ca2 Ca1 113.9(5) 2_755 3_645 ?
O14 Ca2 Ca1 170.3(6) 4_665 3_645 ?
OW1 Ca2 Ca1 94.4(7) 4_665 3_645 ?
OW1 Ca2 Ca1 94.4(7) 2_755 3_645 ?
OW1 Ca2 Ca1 37.9(6) 3_645 3_645 ?
OW1 Ca2 Ca1 37.8(6) . 3_645 ?
Ca1 Ca2 Ca1 60.4(2) . 3_645 ?
Ca1 Ca2 Ca1 90.6(4) 11_666 3_645 ?
Ca1 Ca2 Ca1 60.4(2) 9_756 3_645 ?
OW3 Li1 OW3 73(6) 2_765 . ?
OW3 Li1 OW2 83(3) 2_765 2_765 ?
OW3 Li1 OW2 111(4) . 2_765 ?
OW3 Li1 OW2 111(4) 2_765 . ?
OW3 Li1 OW2 83(3) . . ?
OW2 Li1 OW2 163(7) 2_765 . ?
OW4 Li2 OW6 128(7) . . ?
OW4 Li2 OW8 113(6) . 16_545 ?
OW6 Li2 OW8 118(7) . 16_545 ?
OW4 Li2 OW5 88(5) . . ?
OW6 Li2 OW5 85(5) . . ?
OW8 Li2 OW5 109(6) 16_545 . ?
OW4 Li2 OW7 80(4) . . ?
OW6 Li2 OW7 89(5) . . ?
OW8 Li2 OW7 91(5) 16_545 . ?
OW5 Li2 OW7 159(6) . . ?
U1 O1 Ca1 157.6(14) . . ?
O4 O3 U2 74.3(11) . . ?
O4 O3 U1 74.0(11) . . ?
U2 O3 U1 124.7(8) . . ?
O3 O4 U2 69.7(11) . . ?
O3 O4 U1 70.4(11) . . ?
U2 O4 U1 120.0(8) . . ?
U3 O5 U1 108.1(8) . . ?
U2 O6 Ca1 156.2(11) . . ?
U4 O8 U2 108.8(8) . . ?
U4 O9 U2 107.6(7) . . ?
O11 O10 U2 74.1(12) 3_645 3_645 ?
O11 O10 U3 73.2(11) 3_645 . ?
U2 O10 U3 123.3(9) 3_645 . ?
O10 O11 U3 70.0(11) 4_665 11_666 ?
O10 O11 U2 69.2(11) 4_665 . ?
U3 O11 U2 118.7(8) 11_666 . ?
U3 O12 Ca1 156.3(14) . 3_645 ?
U4 O14 Ca2 157.0(10) . . ?
O17 O16 U4 74.4(10) . 3_645 ?
O17 O16 U4 72.9(10) . . ?
U4 O16 U4 122.7(8) 3_645 . ?
O16 O17 U4 70.9(10) . . ?
O16 O17 U4 69.5(10) . 3_645 ?
U4 O17 U4 118.7(8) . 3_645 ?
Ca1 OW1 Ca2 104.4(9) 3_645 . ?
Ca1 OW1 Ca1 105.1(9) 3_645 . ?
Ca2 OW1 Ca1 104.3(9) . . ?

_refine_diff_density_max         3.136
_refine_diff_density_min         -2.756
_refine_diff_density_rms         0.396

