# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_p-1
_database_code_depnum_ccdc_archive 'CCDC 2247026'
loop_
_audit_author_name
_audit_author_address
'Yingjie Zhang'
;Australian Nuclear Science and Technology Organisation
Australia
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;
_audit_creation_date             2022-11-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba O17 U4'
_chemical_formula_sum            'Ba O17 U4'
_chemical_formula_weight         1361.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   4.2320(9)
_cell_length_b                   8.1990(16)
_cell_length_c                   10.649(2)
_cell_angle_alpha                87.40(3)
_cell_angle_beta                 78.53(3)
_cell_angle_gamma                75.01(3)
_cell_volume                     349.79(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.964
_cell_measurement_theta_min      1.952
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    49.001
_exptl_absorpt_correction_T_max  0.4339
_exptl_absorpt_correction_T_min  0.2561
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1420 before and 0.0476 after correction.
The Ratio of minimum to maximum transmission is 0.5902.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    6.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.007
_exptl_crystal_size_min          0.004
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.875
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3822
_diffrn_reflns_point_group_measured_fraction_full 0.875
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        24.964
_diffrn_reflns_theta_max         24.964
_diffrn_reflns_theta_min         1.952
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_temperature  100(2)
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.875
_diffrn_radiation_type           
'silicon double crystal monochromated synchrotron'
_diffrn_source                   'Australian Synchrotron MX2'
_diffrn_measurement_device_type  'Eiger Detector'
_diffrn_measurement_method       'π  scans'
_diffrn_radiation_wavelength     0.71093
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                782
_reflns_number_total             1079
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         4.841
_refine_diff_density_min         -4.587
_refine_diff_density_rms         1.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1079
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0812
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2902
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O7) = Uanis(O8) = Uanis(O4)
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: Ba1(0.5)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.6550(4) 1.04783(19) 0.14304(16) 0.0404(7) Uani 1 1 d . . . . .
U2 U 0.1281(4) 0.67065(19) 0.57203(15) 0.0412(7) Uani 1 1 d . . . . .
Ba1 Ba 0.3609(11) 0.6105(6) 0.1658(5) 0.0333(12) Uani 0.5 1 d . . P . .
O1 O 0.557(9) 1.267(4) 0.112(4) 0.053(9) Uani 1 1 d . . . . .
O2 O 0.739(8) 0.829(4) 0.181(4) 0.063(8) Uani 1 1 d . . . . .
O3 O 0.217(9) 1.004(5) 0.075(4) 0.060(8) Uani 1 1 d . . . . .
O4 O 0.107(13) 0.563(6) 0.720(4) 0.086(7) Uani 1 1 d . . . . .
O5 O 0.138(10) 0.792(5) 0.428(3) 0.064(8) Uani 1 1 d . . . . .
O6 O 0.324(7) 0.421(4) 0.445(3) 0.046(6) Uani 1 1 d . . . . .
O7 O -0.342(12) 0.885(6) 0.647(4) 0.086(7) Uani 1 1 d . . . . .
O8 O 0.200(12) 0.869(6) 0.687(4) 0.086(7) Uani 1 1 d . . . . .
O9 O 0.000000 0.500000 0.000000 0.043(9) Uani 1 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 U1 3.730(3) 2_775 ?
U1 U1 3.736(4) 2_675 ?
U1 Ba1 4.063(5) 1_655 ?
U1 Ba1 4.222(6) 2_675 ?
U1 Ba1 4.071(5) . ?
U1 O1 1.77(3) . ?
U1 O2 1.78(3) . ?
U1 O3 2.31(4) 2_675 ?
U1 O3 2.28(4) 1_655 ?
U1 O3 2.23(3) . ?
U1 O7 2.37(4) 2_576 ?
U1 O8 2.21(4) 2_676 ?
U2 U2 3.742(3) 2_666 ?
U2 U2 3.739(3) 2_566 ?
U2 Ba1 4.263(5) . ?
U2 Ba1 4.120(5) 2_566 ?
U2 Ba1 4.126(5) 2_666 ?
U2 O4 1.77(4) . ?
U2 O5 1.79(4) . ?
U2 O6 2.37(3) . ?
U2 O6 2.27(3) 2_566 ?
U2 O6 2.22(3) 2_666 ?
U2 O7 2.32(5) . ?
U2 O8 2.20(4) . ?
Ba1 Ba1 3.869(9) 2_665 ?
Ba1 O1 3.06(4) 2_675 ?
Ba1 O1 2.77(3) 1_545 ?
Ba1 O2 2.76(3) 1_455 ?
Ba1 O2 2.72(3) . ?
Ba1 O3 3.26(4) . ?
Ba1 O4 2.78(6) 2_566 ?
Ba1 O4 2.80(5) 2_666 ?
Ba1 O5 3.08(3) . ?
Ba1 O6 3.29(3) . ?
Ba1 O9 2.869(5) 1_655 ?
Ba1 O9 2.865(5) . ?

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
U1 U1 U1 69.06(6) 2_775 2_675 ?
U1 U1 Ba1 65.31(9) 2_675 . ?
U1 U1 Ba1 99.98(9) 2_775 . ?
U1 U1 Ba1 65.44(9) 2_775 1_655 ?
U1 U1 Ba1 61.08(8) 2_775 2_675 ?
U1 U1 Ba1 99.95(9) 2_675 1_655 ?
U1 U1 Ba1 61.18(8) 2_675 2_675 ?
Ba1 U1 Ba1 126.48(8) . 2_675 ?
Ba1 U1 Ba1 126.52(8) 1_655 2_675 ?
Ba1 U1 Ba1 62.70(7) 1_655 . ?
O1 U1 U1 93.0(12) . 2_775 ?
O1 U1 U1 92.4(11) . 2_675 ?
O1 U1 Ba1 148.7(12) . 1_655 ?
O1 U1 Ba1 39.2(12) . 2_675 ?
O1 U1 Ba1 147.4(11) . . ?
O1 U1 O2 177.3(17) . . ?
O1 U1 O3 95.7(15) . 1_655 ?
O1 U1 O3 94.7(15) . . ?
O1 U1 O3 89.3(16) . 2_675 ?
O1 U1 O7 87.3(17) . 2_576 ?
O1 U1 O8 82.3(17) . 2_676 ?
O2 U1 U1 89.6(12) . 2_775 ?
O2 U1 U1 88.6(13) . 2_675 ?
O2 U1 Ba1 143.0(14) . 2_675 ?
O2 U1 Ba1 33.3(10) . 1_655 ?
O2 U1 Ba1 31.6(11) . . ?
O2 U1 O3 86.5(15) . 1_655 ?
O2 U1 O3 92.9(17) . 2_675 ?
O2 U1 O3 84.6(15) . . ?
O2 U1 O7 90.1(18) . 2_576 ?
O2 U1 O8 96.6(19) . 2_676 ?
O3 U1 U1 36.0(9) 1_655 2_775 ?
O3 U1 U1 104.8(9) 1_655 2_675 ?
O3 U1 U1 35.4(9) . 2_675 ?
O3 U1 U1 34.0(9) 2_675 2_675 ?
O3 U1 U1 104.2(9) . 2_775 ?
O3 U1 U1 35.4(9) 2_675 2_775 ?
O3 U1 Ba1 111.9(10) . 1_655 ?
O3 U1 Ba1 112.4(9) 1_655 . ?
O3 U1 Ba1 81.9(10) 1_655 2_675 ?
O3 U1 Ba1 53.4(10) 1_655 1_655 ?
O3 U1 Ba1 81.8(11) . 2_675 ?
O3 U1 Ba1 85.3(10) 2_675 1_655 ?
O3 U1 Ba1 50.1(10) 2_675 2_675 ?
O3 U1 Ba1 53.1(11) . . ?
O3 U1 Ba1 84.5(9) 2_675 . ?
O3 U1 O3 71.4(14) 1_655 2_675 ?
O3 U1 O3 139.2(16) . 1_655 ?
O3 U1 O3 69.4(15) . 2_675 ?
O3 U1 O7 160.8(14) 2_675 2_576 ?
O3 U1 O7 92.0(14) . 2_576 ?
O3 U1 O7 127.7(14) 1_655 2_576 ?
O7 U1 U1 127.3(11) 2_576 2_675 ?
O7 U1 U1 163.7(11) 2_576 2_775 ?
O7 U1 Ba1 88.2(12) 2_576 . ?
O7 U1 Ba1 124.5(12) 2_576 2_675 ?
O7 U1 Ba1 107.0(11) 2_576 1_655 ?
O8 U1 U1 113.9(12) 2_676 2_775 ?
O8 U1 U1 174.0(12) 2_676 2_675 ?
O8 U1 Ba1 86.1(12) 2_676 1_655 ?
O8 U1 Ba1 115.1(13) 2_676 2_675 ?
O8 U1 Ba1 118.2(13) 2_676 . ?
O8 U1 O3 78.7(15) 2_676 1_655 ?
O8 U1 O3 141.9(15) 2_676 . ?
O8 U1 O3 148.0(16) 2_676 2_675 ?
O8 U1 O7 49.9(16) 2_676 2_576 ?
U2 U2 U2 68.90(5) 2_566 2_666 ?
U2 U2 Ba1 65.40(8) 2_666 2_666 ?
U2 U2 Ba1 99.52(8) 2_566 2_666 ?
U2 U2 Ba1 65.49(8) 2_566 2_566 ?
U2 U2 Ba1 61.57(8) 2_566 . ?
U2 U2 Ba1 61.64(8) 2_666 . ?
U2 U2 Ba1 99.48(8) 2_666 2_566 ?
Ba1 U2 Ba1 127.04(8) 2_666 . ?
Ba1 U2 Ba1 127.05(8) 2_566 . ?
Ba1 U2 Ba1 61.76(8) 2_566 2_666 ?
O4 U2 U2 90.1(16) . 2_666 ?
O4 U2 U2 89.9(16) . 2_566 ?
O4 U2 Ba1 32.2(17) . 2_566 ?
O4 U2 Ba1 144.8(15) . . ?
O4 U2 Ba1 32.6(17) . 2_666 ?
O4 U2 O5 176.3(18) . . ?
O4 U2 O6 85.0(19) . 2_666 ?
O4 U2 O6 84.9(19) . 2_566 ?
O4 U2 O6 94.8(17) . . ?
O4 U2 O7 93.5(19) . . ?
O4 U2 O8 82.6(19) . . ?
O5 U2 U2 93.1(12) . 2_666 ?
O5 U2 U2 92.9(11) . 2_566 ?
O5 U2 Ba1 38.8(11) . . ?
O5 U2 Ba1 148.6(14) . 2_666 ?
O5 U2 Ba1 148.4(13) . 2_566 ?
O5 U2 O6 96.5(16) . 2_666 ?
O5 U2 O6 95.9(14) . 2_566 ?
O5 U2 O6 88.8(13) . . ?
O5 U2 O7 83.4(16) . . ?
O5 U2 O8 94.3(16) . . ?
O6 U2 U2 35.5(7) . 2_566 ?
O6 U2 U2 105.8(9) 2_566 2_666 ?
O6 U2 U2 37.3(8) 2_566 2_566 ?
O6 U2 U2 34.0(7) . 2_666 ?
O6 U2 U2 36.7(9) 2_666 2_666 ?
O6 U2 U2 105.3(9) 2_666 2_566 ?
O6 U2 Ba1 83.5(8) 2_566 . ?
O6 U2 Ba1 85.0(7) . 2_666 ?
O6 U2 Ba1 83.4(8) 2_666 . ?
O6 U2 Ba1 52.5(8) 2_666 2_666 ?
O6 U2 Ba1 50.0(7) . . ?
O6 U2 Ba1 111.3(8) 2_566 2_666 ?
O6 U2 Ba1 110.9(8) 2_666 2_566 ?
O6 U2 Ba1 52.7(7) 2_566 2_566 ?
O6 U2 Ba1 85.8(7) . 2_566 ?
O6 U2 O6 72.8(12) 2_566 . ?
O6 U2 O6 70.7(12) 2_666 . ?
O6 U2 O6 141.0(16) 2_666 2_566 ?
O6 U2 O7 145.7(15) 2_666 . ?
O6 U2 O7 72.5(15) 2_566 . ?
O7 U2 U2 109.0(12) . 2_566 ?
O7 U2 U2 175.9(9) . 2_666 ?
O7 U2 Ba1 118.7(9) . 2_666 ?
O7 U2 Ba1 82.6(12) . 2_566 ?
O7 U2 Ba1 114.3(9) . . ?
O7 U2 O6 143.4(13) . . ?
O8 U2 U2 118.9(12) . 2_666 ?
O8 U2 U2 169.1(12) . 2_566 ?
O8 U2 Ba1 104.6(12) . 2_566 ?
O8 U2 Ba1 128.2(12) . . ?
O8 U2 Ba1 78.4(12) . 2_666 ?
O8 U2 O6 133.4(15) . 2_566 ?
O8 U2 O6 82.2(15) . 2_666 ?
O8 U2 O6 152.9(14) . . ?
O8 U2 O7 63.7(15) . . ?
O1 Ba1 Ba1 51.7(8) 1_545 2_665 ?
O1 Ba1 Ba1 45.3(5) 2_675 2_665 ?
O1 Ba1 O1 97.1(10) 1_545 2_675 ?
O1 Ba1 O3 54.3(8) 2_675 . ?
O1 Ba1 O3 151.4(10) 1_545 . ?
O1 Ba1 O4 66.2(13) 1_545 2_566 ?
O1 Ba1 O4 66.8(13) 1_545 2_666 ?
O1 Ba1 O5 133.7(9) 2_675 . ?
O1 Ba1 O5 129.2(12) 1_545 . ?
O1 Ba1 O6 171.2(8) 2_675 . ?
O1 Ba1 O6 74.2(10) 1_545 . ?
O1 Ba1 O9 65.6(8) 1_545 1_655 ?
O1 Ba1 O9 65.1(7) 1_545 . ?
O2 Ba1 Ba1 109.4(9) 1_455 2_665 ?
O2 Ba1 Ba1 109.5(9) . 2_665 ?
O2 Ba1 O1 128.5(9) 1_455 1_545 ?
O2 Ba1 O1 129.7(9) . 1_545 ?
O2 Ba1 O1 81.8(11) 1_455 2_675 ?
O2 Ba1 O1 81.1(11) . 2_675 ?
O2 Ba1 O2 101.2(9) . 1_455 ?
O2 Ba1 O3 53.1(10) . . ?
O2 Ba1 O3 54.8(9) 1_455 . ?
O2 Ba1 O4 72.9(14) . 2_666 ?
O2 Ba1 O4 151.0(13) 1_455 2_666 ?
O2 Ba1 O4 72.6(12) 1_455 2_566 ?
O2 Ba1 O4 150.8(12) . 2_566 ?
O2 Ba1 O5 69.9(12) . . ?
O2 Ba1 O5 70.0(11) 1_455 . ?
O2 Ba1 O6 104.4(11) 1_455 . ?
O2 Ba1 O6 103.5(11) . . ?
O2 Ba1 O9 70.0(7) . 1_655 ?
O2 Ba1 O9 69.6(7) 1_455 . ?
O2 Ba1 O9 142.8(9) 1_455 1_655 ?
O2 Ba1 O9 142.6(10) . . ?
O3 Ba1 Ba1 99.7(6) . 2_665 ?
O3 Ba1 O6 134.3(8) . . ?
O4 Ba1 Ba1 99.1(9) 2_666 2_665 ?
O4 Ba1 Ba1 99.3(9) 2_566 2_665 ?
O4 Ba1 O1 123.8(12) 2_666 2_675 ?
O4 Ba1 O1 124.7(11) 2_566 2_675 ?
O4 Ba1 O3 127.4(12) 2_566 . ?
O4 Ba1 O3 126.0(13) 2_666 . ?
O4 Ba1 O4 98.5(15) 2_566 2_666 ?
O4 Ba1 O5 81.5(12) 2_666 . ?
O4 Ba1 O5 81.3(12) 2_566 . ?
O4 Ba1 O6 52.2(12) 2_666 . ?
O4 Ba1 O6 53.2(10) 2_566 . ?
O4 Ba1 O9 131.8(10) 2_566 1_655 ?
O4 Ba1 O9 63.0(10) 2_666 1_655 ?
O4 Ba1 O9 131.9(10) 2_666 . ?
O4 Ba1 O9 63.3(8) 2_566 . ?
O5 Ba1 Ba1 179.1(8) . 2_665 ?
O5 Ba1 O3 79.4(10) . . ?
O5 Ba1 O6 55.0(10) . . ?
O6 Ba1 Ba1 126.0(6) . 2_665 ?
O9 Ba1 Ba1 47.62(10) . 2_665 ?
O9 Ba1 Ba1 47.52(10) 1_655 2_665 ?
O9 Ba1 O1 62.0(6) . 2_675 ?
O9 Ba1 O1 61.4(6) 1_655 2_675 ?
O9 Ba1 O3 97.0(6) . . ?
O9 Ba1 O3 96.1(7) 1_655 . ?
O9 Ba1 O5 132.4(8) . . ?
O9 Ba1 O5 132.5(8) 1_655 . ?
O9 Ba1 O6 113.9(5) . . ?
O9 Ba1 O6 112.8(6) 1_655 . ?
O9 Ba1 O9 95.14(14) . 1_655 ?
U1 O1 Ba1 158(2) . 1_565 ?
U1 O1 Ba1 119.4(14) . 2_675 ?
Ba1 O1 Ba1 82.9(10) 1_565 2_675 ?
U1 O2 Ba1 128.3(17) . . ?
U1 O2 Ba1 126.0(15) . 1_655 ?
Ba1 O2 Ba1 101.2(9) . 1_655 ?
U1 O3 U1 108.6(14) 1_455 2_675 ?
U1 O3 U1 139.2(16) . 1_455 ?
U1 O3 U1 110.6(15) . 2_675 ?
U1 O3 Ba1 93.7(13) . . ?
U1 O3 Ba1 92.5(12) 1_455 . ?
U1 O3 Ba1 96.9(11) 2_675 . ?
U2 O4 Ba1 128(2) . 2_566 ?
U2 O4 Ba1 127(3) . 2_666 ?
Ba1 O4 Ba1 98.5(15) 2_566 2_666 ?
U2 O5 Ba1 119.7(16) . . ?
U2 O6 U2 107.2(12) 2_566 . ?
U2 O6 U2 141.0(16) 2_666 2_566 ?
U2 O6 U2 109.3(12) 2_666 . ?
U2 O6 Ba1 93.9(9) 2_566 . ?
U2 O6 Ba1 96.5(10) . . ?
U2 O6 Ba1 95.2(10) 2_666 . ?
U2 O7 U1 130.9(18) . 2_576 ?
U2 O8 U1 151(2) . 2_676 ?
Ba1 O9 Ba1 84.86(14) . 2_665 ?
Ba1 O9 Ba1 95.14(14) . 1_455 ?
Ba1 O9 Ba1 84.86(14) 2_565 1_455 ?
Ba1 O9 Ba1 180.0 2_565 . ?
Ba1 O9 Ba1 180.0 2_665 1_455 ?
Ba1 O9 Ba1 95.14(14) 2_565 2_665 ?

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
U1 U1 O1 Ba1 -143(5) 2_775 . . 1_565 ?
U1 U1 O1 Ba1 33.7(14) 2_775 . . 2_675 ?
U1 U1 O1 Ba1 147(5) 2_675 . . 1_565 ?
U1 U1 O1 Ba1 -35.4(14) 2_675 . . 2_675 ?
U1 U1 O2 Ba1 -110(2) 2_775 . . . ?
U1 U1 O2 Ba1 111(2) 2_675 . . 1_655 ?
U1 U1 O2 Ba1 42(2) 2_775 . . 1_655 ?
U1 U1 O2 Ba1 -41(2) 2_675 . . . ?
U2 U2 O4 Ba1 39(2) 2_666 . . 2_666 ?
U2 U2 O4 Ba1 -108(2) 2_666 . . 2_566 ?
U2 U2 O4 Ba1 108(2) 2_566 . . 2_666 ?
U2 U2 O4 Ba1 -39(2) 2_566 . . 2_566 ?
U2 U2 O5 Ba1 34.3(17) 2_666 . . . ?
U2 U2 O5 Ba1 -34.7(17) 2_566 . . . ?
Ba1 U1 O1 Ba1 -99(5) 1_655 . . 1_565 ?
Ba1 U1 O1 Ba1 78(2) 1_655 . . 2_675 ?
Ba1 U1 O1 Ba1 -80(3) . . . 2_675 ?
Ba1 U1 O1 Ba1 103(4) . . . 1_565 ?
Ba1 U1 O1 Ba1 -177(6) 2_675 . . 1_565 ?
Ba1 U1 O2 Ba1 -151(4) 1_655 . . . ?
Ba1 U1 O2 Ba1 151(4) . . . 1_655 ?
Ba1 U1 O2 Ba1 -74(3) 2_675 . . . ?
Ba1 U1 O2 Ba1 77(3) 2_675 . . 1_655 ?
Ba1 U2 O4 Ba1 147(5) 2_566 . . 2_666 ?
Ba1 U2 O4 Ba1 74(4) . . . 2_666 ?
Ba1 U2 O4 Ba1 -147(5) 2_666 . . 2_566 ?
Ba1 U2 O4 Ba1 -73(4) . . . 2_566 ?
Ba1 U2 O5 Ba1 79(3) 2_666 . . . ?
Ba1 U2 O5 Ba1 -79(3) 2_566 . . . ?
O3 U1 O1 Ba1 -70.8(17) . . . 2_675 ?
O3 U1 O1 Ba1 112(5) . . . 1_565 ?
O3 U1 O1 Ba1 -1.5(16) 2_675 . . 2_675 ?
O3 U1 O1 Ba1 -179(5) 2_675 . . 1_565 ?
O3 U1 O1 Ba1 -107(5) 1_655 . . 1_565 ?
O3 U1 O1 Ba1 69.7(16) 1_655 . . 2_675 ?
O3 U1 O2 Ba1 146(2) . . . 1_655 ?
O3 U1 O2 Ba1 -75(2) 2_675 . . . ?
O3 U1 O2 Ba1 -146(2) 1_655 . . . ?
O3 U1 O2 Ba1 -6(2) . . . . ?
O3 U1 O2 Ba1 6(2) 1_655 . . 1_655 ?
O3 U1 O2 Ba1 77(2) 2_675 . . 1_655 ?
O6 U2 O4 Ba1 -74(3) . . . 2_566 ?
O6 U2 O4 Ba1 -144(3) 2_666 . . 2_566 ?
O6 U2 O4 Ba1 -2(2) 2_566 . . 2_566 ?
O6 U2 O4 Ba1 3(2) 2_666 . . 2_666 ?
O6 U2 O4 Ba1 145(3) 2_566 . . 2_666 ?
O6 U2 O4 Ba1 73(3) . . . 2_666 ?
O6 U2 O5 Ba1 -71.9(19) 2_566 . . . ?
O6 U2 O5 Ba1 71.0(19) 2_666 . . . ?
O6 U2 O5 Ba1 0.6(17) . . . . ?
O7 U1 O1 Ba1 -162.6(17) 2_576 . . 2_675 ?
O7 U1 O1 Ba1 20(5) 2_576 . . 1_565 ?
O7 U1 O2 Ba1 -122(2) 2_576 . . 1_655 ?
O7 U1 O2 Ba1 86(2) 2_576 . . . ?
O7 U2 O4 Ba1 -143(3) . . . 2_666 ?
O7 U2 O4 Ba1 70(3) . . . 2_566 ?
O7 U2 O5 Ba1 -144(2) . . . . ?
O8 U1 O1 Ba1 -30(5) 2_676 . . 1_565 ?
O8 U1 O1 Ba1 147.5(19) 2_676 . . 2_675 ?
O8 U1 O2 Ba1 -72(2) 2_676 . . 1_655 ?
O8 U1 O2 Ba1 136(2) 2_676 . . . ?
O8 U2 O4 Ba1 -80(3) . . . 2_666 ?
O8 U2 O4 Ba1 133(3) . . . 2_566 ?
O8 U2 O5 Ba1 153.6(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT029_p-1                 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.875 Why?  
RESPONSE: The alert arises due to the one-circle data collection on the MX2
beamline at the Australian Synchrotron.
;
_vrf_PLAT971_p-1                 
;
PROBLEM: Check Calcd Resid. Dens.  1.12Ang From O8              3.98 eA-3  
RESPONSE: The alert arises due to strong absorption and less opportunity 
for absorption corrections.
;
_vrf_PLAT972_p-1                 
;
PROBLEM: Check Calcd Resid. Dens.  0.88Ang From U2             -4.60 eA-3  
RESPONSE: The alert arises due to strong absorption and less opportunity 
for absorption corrections.
;
_vrf_PLAT973_p-1                 
;
PROBLEM: Check Calcd Positive Resid. Density on       Ba1       3.15 eA-3  
RESPONSE: The alert arises due to strong absorption and less opportunity 
for absorption corrections.
;
_vrf_PLAT975_p-1                 
;
PROBLEM: Check Calcd Resid. Dens.  0.80Ang From O6      .       3.03 eA-3  
RESPONSE: The alert arises due to strong absorption and less opportunity 
for absorption corrections.
;
_vrf_PLAT976_p-1                 
;
PROBLEM: Check Calcd Resid. Dens.  0.49Ang From O7      .      -3.42 eA-3  
RESPONSE: The alert arises due to strong absorption and less opportunity 
for absorption corrections.
;
_vrf_PLAT196_p-1                 
;
PROBLEM: No TEMP record and _measurement_temperature .NE.        293 Degree
RESPONSE: The alert arises due to the low temperature (100 K) data collection.
;
_vrf_PLAT306_p-1                 
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O9 Check 
RESPONSE: The alert arises due to no H added to the disordered H2O molecule.
;
_vrf_PLAT911_p-1                 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.594        150 Report
RESPONSE: The alert arises due to the one-circle data collection on the MX2
beamline at the Australian Synchrotron.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c2byc_a
_database_code_depnum_ccdc_archive 'CCDC 2247027'
loop_
_audit_author_name
_audit_author_address
'Yingjie Zhang'
;Australian Nuclear Science and Technology Organisation
Australia
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;
_audit_creation_date             2023-03-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba2 O40.5 U11'
_chemical_formula_sum            'Ba2 O40.50 U11'
_chemical_formula_weight         3541.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -0.3244 2.2819 '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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.251(3)
_cell_length_b                   10.389(2)
_cell_length_c                   25.130(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.33(3)
_cell_angle_gamma                90
_cell_volume                     3459.5(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.991
_cell_measurement_theta_min      1.621
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    53.640
_exptl_absorpt_correction_T_max  0.4318
_exptl_absorpt_correction_T_min  0.2226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1030 before and 0.0594 after correction.
The Ratio of minimum to maximum transmission is 0.5155.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    6.799
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5792
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21518
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.244
_diffrn_reflns_theta_max         25.991
_diffrn_reflns_theta_min         1.621
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_temperature  100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.974
_diffrn_radiation_type           
'silicon double crystal monochromated synchrotron'
_diffrn_source                   'Australian Synchrotron MX2'
_diffrn_measurement_device_type  'Eiger Detector'
_diffrn_measurement_method       'π  scans'
_diffrn_radiation_wavelength     0.71078
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3214
_reflns_number_total             3315
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.494
_refine_diff_density_min         -3.087
_refine_diff_density_rms         0.438
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3315
_refine_ls_number_restraints     309
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²+126.1557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0757
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O8) = Uanis(O9)
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: O21(0.25)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.37476(3) 1.02962(3) 0.52823(2) 0.00844(11) Uani 1 1 d . . . . .
U2 U 0.37583(3) 0.69943(3) 0.47312(2) 0.00786(11) Uani 1 1 d . . . . .
U3 U 0.34023(3) 0.39380(3) 0.35703(2) 0.00807(11) Uani 1 1 d . . . . .
U4 U 0.60773(3) 0.66060(3) 0.35849(2) 0.00831(11) Uani 1 1 d . . . . .
U5 U 0.26631(3) 0.20397(4) 0.23459(2) 0.01152(11) Uani 1 1 d . . . . .
U6 U 0.500000 0.48185(5) 0.250000 0.00761(12) Uani 1 2 d S T P . .
Ba1 Ba 0.60399(5) 1.00995(6) 0.63231(3) 0.01251(14) Uani 1 1 d . . . . .
O1 O 0.6919(6) 0.5263(7) 0.3718(3) 0.0139(15) Uani 1 1 d . . . . .
O2 O 0.5247(5) 0.7930(6) 0.3469(3) 0.0125(15) Uani 1 1 d . . . . .
O3 O 0.5339(5) 0.6257(7) 0.4396(3) 0.0118(14) Uani 1 1 d . . . . .
O4 O 0.6126(6) 0.6128(7) 0.2649(3) 0.0142(15) Uani 1 1 d . . . . .
O5 O 0.4856(5) 0.5023(7) 0.3328(3) 0.0108(14) Uani 1 1 d . . . . .
O6 O 0.3873(6) 0.3511(6) 0.2651(3) 0.0115(14) Uani 1 1 d . . . . .
O7 O 0.3458(6) 0.0799(7) 0.2619(3) 0.0198(17) Uani 1 1 d . . . . .
O8 O 0.1905(5) 0.3263(7) 0.2057(3) 0.0135(10) Uani 1 1 d . . . . .
O9 O 0.3707(5) 0.2478(7) 0.1535(3) 0.0135(10) Uani 1 1 d . . . . .
O10 O 0.2332(6) 0.2640(7) 0.3170(3) 0.0170(15) Uani 1 1 d . . . . .
O11 O 0.4115(6) 0.2554(7) 0.3788(3) 0.0147(15) Uani 1 1 d . . . . .
O12 O 0.2702(5) 0.5364(7) 0.3355(3) 0.0125(14) Uani 1 1 d . . . . .
O13 O 0.3517(6) 0.4776(7) 0.4425(3) 0.0151(15) Uani 1 1 d . . . . .
O14 O 0.4187(5) 0.6356(7) 0.5363(3) 0.0113(14) Uani 1 1 d . . . . .
O15 O 0.3370(5) 0.7552(6) 0.4086(3) 0.0113(14) Uani 1 1 d . . . . .
O16 O 0.2879(5) 0.8601(6) 0.5127(3) 0.0115(14) Uani 1 1 d . . . . .
O17 O 0.2977(5) 1.1972(6) 0.5813(3) 0.0107(14) Uani 1 1 d . . . . .
O18 O 0.4157(6) 0.9572(7) 0.5915(3) 0.0131(14) Uani 1 1 d . . . . .
O19 O 0.3307(6) 1.1121(7) 0.4676(3) 0.0155(15) Uani 1 1 d . . . . .
O20 O 0.5296(5) 1.1088(6) 0.5237(3) 0.0120(14) Uani 1 1 d . . . . .
O21 O 0.500000 -0.056(4) 0.250000 0.062(10) 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 U1 3.6692(12) 5_676 ?
U1 U2 4.0852(8) 7_566 ?
U1 U2 3.6995(8) . ?
U1 Ba1 4.0667(11) 5_676 ?
U1 Ba1 4.0020(14) . ?
U1 O16 2.139(7) . ?
U1 O17 2.421(7) . ?
U1 O18 1.838(7) . ?
U1 O19 1.840(7) . ?
U1 O20 2.323(7) 5_676 ?
U1 O20 2.213(7) . ?
U2 U2 3.7551(11) 7_566 ?
U2 Ba1 4.0270(9) 5_676 ?
U2 O3 2.389(7) . ?
U2 O13 2.450(7) . ?
U2 O14 1.808(7) . ?
U2 O15 1.794(7) . ?
U2 O16 2.285(7) 7_566 ?
U2 O16 2.269(7) . ?
U2 O20 2.355(7) 5_676 ?
U3 U4 3.9198(8) 3_445 ?
U3 U5 3.7790(9) . ?
U3 U6 3.5523(10) . ?
U3 Ba1 4.2674(11) 5_666 ?
U3 O5 2.317(7) . ?
U3 O6 2.438(7) . ?
U3 O10 2.196(7) . ?
U3 O11 1.803(7) . ?
U3 O12 1.828(7) . ?
U3 O13 2.321(8) . ?
U3 O17 2.583(7) 7_566 ?
U4 U5 3.7933(12) 3 ?
U4 U6 3.5880(9) . ?
U4 Ba1 4.4324(10) 5_676 ?
U4 Ba1 4.2161(10) 7_666 ?
U4 O1 1.815(7) . ?
U4 O2 1.784(7) . ?
U4 O3 2.294(7) . ?
U4 O4 2.404(7) . ?
U4 O5 2.393(7) . ?
U4 O10 2.241(7) 3 ?
U4 O17 2.454(7) 5_676 ?
U5 Ba1 4.3604(12) 5_666 ?
U5 O4 2.376(8) 3_445 ?
U5 O6 2.340(7) . ?
U5 O7 1.799(8) . ?
U5 O8 1.773(7) . ?
U5 O9 2.510(7) . ?
U5 O10 2.210(7) . ?
U5 O12 2.522(7) 4_545 ?
U6 O4 2.052(7) . ?
U6 O4 2.052(7) 2_655 ?
U6 O5 2.102(7) . ?
U6 O5 2.102(7) 2_655 ?
U6 O6 2.056(7) . ?
U6 O6 2.056(7) 2_655 ?
Ba1 O1 2.734(7) 7_666 ?
Ba1 O2 2.717(7) 5_676 ?
Ba1 O7 2.890(8) 5_666 ?
Ba1 O8 2.754(8) 8_566 ?
Ba1 O11 2.779(7) 5_666 ?
Ba1 O15 2.763(7) 5_676 ?
Ba1 O18 2.747(8) . ?
Ba1 O19 2.947(8) 5_676 ?
Ba1 O20 3.073(7) . ?
Ba1 O21 3.306(6) 5_666 ?

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
U1 U1 U2 72.197(14) 5_676 . ?
U1 U1 U2 129.502(19) 5_676 7_566 ?
U1 U1 Ba1 63.86(2) 5_676 . ?
U1 U1 Ba1 62.05(3) 5_676 5_676 ?
U2 U1 U2 57.425(17) . 7_566 ?
U2 U1 Ba1 62.254(12) . 5_676 ?
U2 U1 Ba1 101.114(15) . . ?
Ba1 U1 U2 89.65(3) 5_676 7_566 ?
Ba1 U1 U2 126.120(18) . 7_566 ?
Ba1 U1 Ba1 125.91(2) . 5_676 ?
O16 U1 U1 106.17(19) . 5_676 ?
O16 U1 U2 34.04(19) . . ?
O16 U1 U2 23.38(19) . 7_566 ?
O16 U1 Ba1 77.1(2) . 5_676 ?
O16 U1 Ba1 118.9(2) . . ?
O16 U1 O17 117.6(2) . . ?
O16 U1 O20 71.5(3) . 5_676 ?
O16 U1 O20 142.6(3) . . ?
O17 U1 U1 135.94(17) . 5_676 ?
O17 U1 U2 151.05(16) . . ?
O17 U1 U2 94.47(17) . 7_566 ?
O17 U1 Ba1 130.58(17) . 5_676 ?
O17 U1 Ba1 89.88(17) . . ?
O18 U1 U1 90.1(2) . 5_676 ?
O18 U1 U2 90.3(2) . 7_566 ?
O18 U1 U2 86.7(2) . . ?
O18 U1 Ba1 36.4(2) . . ?
O18 U1 Ba1 142.6(2) . 5_676 ?
O18 U1 O16 88.7(3) . . ?
O18 U1 O17 86.7(3) . . ?
O18 U1 O19 175.9(3) . . ?
O18 U1 O20 85.8(3) . . ?
O18 U1 O20 94.2(3) . 5_676 ?
O19 U1 U1 92.4(2) . 5_676 ?
O19 U1 U2 90.6(2) . 7_566 ?
O19 U1 U2 97.1(2) . . ?
O19 U1 Ba1 143.2(2) . . ?
O19 U1 Ba1 41.3(2) . 5_676 ?
O19 U1 O16 93.7(3) . . ?
O19 U1 O17 89.3(3) . . ?
O19 U1 O20 89.7(3) . 5_676 ?
O19 U1 O20 94.2(3) . . ?
O20 U1 U1 37.04(18) . 5_676 ?
O20 U1 U1 35.02(18) 5_676 5_676 ?
O20 U1 U2 165.80(17) . 7_566 ?
O20 U1 U2 108.65(17) . . ?
O20 U1 U2 38.05(18) 5_676 . ?
O20 U1 U2 94.65(18) 5_676 7_566 ?
O20 U1 Ba1 85.46(18) 5_676 . ?
O20 U1 Ba1 49.65(19) . . ?
O20 U1 Ba1 48.63(18) 5_676 5_676 ?
O20 U1 Ba1 85.24(19) . 5_676 ?
O20 U1 O17 170.8(2) 5_676 . ?
O20 U1 O17 98.9(2) . . ?
O20 U1 O20 72.1(3) . 5_676 ?
U1 U2 U1 122.574(17) . 7_566 ?
U1 U2 U2 66.456(14) . 7_566 ?
U1 U2 Ba1 63.351(18) . 5_676 ?
U2 U2 U1 56.118(16) 7_566 7_566 ?
U2 U2 Ba1 95.13(2) 7_566 5_676 ?
Ba1 U2 U1 119.23(2) 5_676 7_566 ?
O3 U2 U1 121.64(18) . 7_566 ?
O3 U2 U1 115.78(18) . . ?
O3 U2 U2 177.54(17) . 7_566 ?
O3 U2 Ba1 86.93(17) . 5_676 ?
O3 U2 O13 72.6(3) . . ?
O13 U2 U1 49.09(18) . 7_566 ?
O13 U2 U1 171.52(18) . . ?
O13 U2 U2 105.19(18) . 7_566 ?
O13 U2 Ba1 120.49(18) . 5_676 ?
O14 U2 U1 92.6(2) . 7_566 ?
O14 U2 U1 90.8(2) . . ?
O14 U2 U2 93.6(2) . 7_566 ?
O14 U2 Ba1 146.1(2) . 5_676 ?
O14 U2 O3 85.4(3) . . ?
O14 U2 O13 88.3(3) . . ?
O14 U2 O16 92.6(3) . . ?
O14 U2 O16 93.3(3) . 7_566 ?
O14 U2 O20 96.6(3) . 5_676 ?
O15 U2 U1 87.2(2) . 7_566 ?
O15 U2 U1 92.1(2) . . ?
O15 U2 U2 89.1(2) . 7_566 ?
O15 U2 Ba1 35.2(2) . 5_676 ?
O15 U2 O3 91.8(3) . . ?
O15 U2 O13 89.0(3) . . ?
O15 U2 O14 176.7(3) . . ?
O15 U2 O16 90.8(3) . . ?
O15 U2 O16 87.7(3) . 7_566 ?
O15 U2 O20 84.7(3) . 5_676 ?
O16 U2 U1 100.76(17) 7_566 . ?
O16 U2 U1 21.81(17) 7_566 7_566 ?
O16 U2 U1 90.71(18) . 7_566 ?
O16 U2 U1 31.86(18) . . ?
O16 U2 U2 34.31(17) 7_566 7_566 ?
O16 U2 U2 34.59(18) . 7_566 ?
O16 U2 Ba1 111.84(18) 7_566 5_676 ?
O16 U2 Ba1 76.89(19) . 5_676 ?
O16 U2 O3 147.6(3) . . ?
O16 U2 O3 143.4(2) 7_566 . ?
O16 U2 O13 70.9(3) 7_566 . ?
O16 U2 O13 139.8(3) . . ?
O16 U2 O16 68.9(3) . 7_566 ?
O16 U2 O20 68.8(2) . 5_676 ?
O16 U2 O20 136.8(2) 7_566 5_676 ?
O20 U2 U1 157.76(17) 5_676 7_566 ?
O20 U2 U1 37.44(17) 5_676 . ?
O20 U2 U2 102.99(17) 5_676 7_566 ?
O20 U2 Ba1 49.51(18) 5_676 5_676 ?
O20 U2 O3 79.4(2) 5_676 . ?
O20 U2 O13 151.0(3) 5_676 . ?
U4 U3 Ba1 61.818(15) 3_445 5_666 ?
U5 U3 U4 59.01(2) . 3_445 ?
U5 U3 Ba1 65.298(17) . 5_666 ?
U6 U3 U4 129.657(19) . 3_445 ?
U6 U3 U5 70.776(17) . . ?
U6 U3 Ba1 101.355(16) . 5_666 ?
O5 U3 U4 163.38(17) . 3_445 ?
O5 U3 U5 104.61(17) . . ?
O5 U3 U6 34.48(17) . . ?
O5 U3 Ba1 110.55(17) . 5_666 ?
O5 U3 O6 67.8(2) . . ?
O5 U3 O13 90.6(3) . . ?
O5 U3 O17 158.2(2) . 7_566 ?
O6 U3 U4 95.83(17) . 3_445 ?
O6 U3 U5 36.83(17) . . ?
O6 U3 U6 34.14(17) . . ?
O6 U3 Ba1 80.52(16) . 5_666 ?
O6 U3 O17 133.5(2) . 7_566 ?
O10 U3 U4 28.25(19) . 3_445 ?
O10 U3 U5 31.07(19) . . ?
O10 U3 U6 101.42(19) . . ?
O10 U3 Ba1 62.4(2) . 5_666 ?
O10 U3 O5 135.6(3) . . ?
O10 U3 O6 67.8(3) . . ?
O10 U3 O13 133.8(3) . . ?
O10 U3 O17 66.0(2) . 7_566 ?
O11 U3 U4 85.1(2) . 3_445 ?
O11 U3 U5 87.9(2) . . ?
O11 U3 U6 97.0(2) . . ?
O11 U3 Ba1 26.8(2) . 5_666 ?
O11 U3 O5 91.9(3) . . ?
O11 U3 O6 90.3(3) . . ?
O11 U3 O10 89.1(3) . . ?
O11 U3 O12 178.7(3) . . ?
O11 U3 O13 89.3(3) . . ?
O11 U3 O17 84.1(3) . 7_566 ?
O12 U3 U4 96.1(2) . 3_445 ?
O12 U3 U5 93.1(2) . . ?
O12 U3 U6 82.6(2) . . ?
O12 U3 Ba1 154.5(2) . 5_666 ?
O12 U3 O5 87.1(3) . . ?
O12 U3 O6 90.0(3) . . ?
O12 U3 O10 92.1(3) . . ?
O12 U3 O13 90.0(3) . . ?
O12 U3 O17 96.6(3) . 7_566 ?
O13 U3 U4 105.69(19) . 3_445 ?
O13 U3 U5 164.62(18) . . ?
O13 U3 U6 124.59(19) . . ?
O13 U3 Ba1 107.47(18) . 5_666 ?
O13 U3 O6 158.4(3) . . ?
O13 U3 O17 68.0(2) . 7_566 ?
O17 U3 U4 37.75(16) 7_566 3_445 ?
O17 U3 U5 96.72(16) 7_566 . ?
O17 U3 U6 167.35(16) 7_566 . ?
O17 U3 Ba1 74.08(15) 7_566 5_666 ?
U3 U4 Ba1 63.147(18) 3 7_666 ?
U3 U4 Ba1 91.20(2) 3 5_676 ?
U5 U4 U3 58.647(19) 3 3 ?
U5 U4 Ba1 107.755(19) 3 5_676 ?
U5 U4 Ba1 65.72(2) 3 7_666 ?
U6 U4 U3 128.47(2) . 3 ?
U6 U4 U5 69.980(16) . 3 ?
U6 U4 Ba1 100.96(2) . 5_676 ?
U6 U4 Ba1 100.40(3) . 7_666 ?
Ba1 U4 Ba1 153.536(18) 7_666 5_676 ?
O1 U4 U3 89.7(2) . 3 ?
O1 U4 U5 84.3(2) . 3 ?
O1 U4 U6 89.1(2) . . ?
O1 U4 Ba1 166.4(2) . 5_676 ?
O1 U4 Ba1 27.3(2) . 7_666 ?
O1 U4 O3 88.8(3) . . ?
O1 U4 O4 90.1(3) . . ?
O1 U4 O5 86.3(3) . . ?
O1 U4 O10 89.9(3) . 3 ?
O1 U4 O17 92.2(3) . 5_676 ?
O2 U4 U3 90.3(2) . 3 ?
O2 U4 U5 96.8(2) . 3 ?
O2 U4 U6 91.9(2) . . ?
O2 U4 Ba1 152.9(2) . 7_666 ?
O2 U4 Ba1 12.4(2) . 5_676 ?
O2 U4 O1 178.7(3) . . ?
O2 U4 O3 90.0(3) . . ?
O2 U4 O4 91.2(3) . . ?
O2 U4 O5 94.1(3) . . ?
O2 U4 O10 90.8(3) . 3 ?
O2 U4 O17 87.0(3) . 5_676 ?
O3 U4 U3 116.44(19) . 3 ?
O3 U4 U5 171.44(18) . 3 ?
O3 U4 U6 115.04(19) . . ?
O3 U4 Ba1 78.62(18) . 5_676 ?
O3 U4 Ba1 106.00(18) . 7_666 ?
O3 U4 O4 148.2(3) . . ?
O3 U4 O5 80.8(3) . . ?
O3 U4 O17 76.5(3) . 5_676 ?
O4 U4 U3 95.33(18) . 3 ?
O4 U4 U5 37.22(18) . 3 ?
O4 U4 U6 33.16(18) . . ?
O4 U4 Ba1 103.36(18) . 5_676 ?
O4 U4 Ba1 86.41(19) . 7_666 ?
O4 U4 O17 135.3(2) . 5_676 ?
O5 U4 U3 162.27(17) . 3 ?
O5 U4 U5 103.73(17) . 3 ?
O5 U4 U6 34.32(17) . . ?
O5 U4 Ba1 109.70(17) . 7_666 ?
O5 U4 Ba1 96.74(17) . 5_676 ?
O5 U4 O4 67.4(3) . . ?
O5 U4 O17 157.2(2) . 5_676 ?
O10 U4 U3 27.64(19) 3 3 ?
O10 U4 U5 31.31(19) 3 3 ?
O10 U4 U6 100.83(19) 3 . ?
O10 U4 Ba1 97.2(2) 3 5_676 ?
O10 U4 Ba1 63.4(2) 3 7_666 ?
O10 U4 O3 144.1(3) 3 . ?
O10 U4 O4 67.7(3) 3 . ?
O10 U4 O5 134.9(3) 3 . ?
O10 U4 O17 67.7(3) 3 5_676 ?
O17 U4 U3 40.11(16) 5_676 3 ?
O17 U4 U5 98.72(16) 5_676 3 ?
O17 U4 U6 168.46(17) 5_676 . ?
O17 U4 Ba1 79.85(16) 5_676 5_676 ?
O17 U4 Ba1 76.12(16) 5_676 7_666 ?
U3 U5 U4 62.349(16) . 3_445 ?
U3 U5 Ba1 62.76(2) . 5_666 ?
U4 U5 Ba1 61.811(16) 3_445 5_666 ?
O4 U5 U3 99.51(17) 3_445 . ?
O4 U5 U4 37.73(17) 3_445 3_445 ?
O4 U5 Ba1 83.42(18) 3_445 5_666 ?
O4 U5 O9 144.1(2) 3_445 . ?
O4 U5 O12 77.8(2) 3_445 4_545 ?
O6 U5 U3 38.65(17) . . ?
O6 U5 U4 100.99(17) . 3_445 ?
O6 U5 Ba1 79.38(17) . 5_666 ?
O6 U5 O4 137.9(3) . 3_445 ?
O6 U5 O9 76.5(2) . . ?
O6 U5 O12 143.9(2) . 4_545 ?
O7 U5 U3 85.1(3) . . ?
O7 U5 U4 85.8(3) . 3_445 ?
O7 U5 Ba1 27.7(3) . 5_666 ?
O7 U5 O4 95.3(3) . 3_445 ?
O7 U5 O6 86.8(3) . . ?
O7 U5 O9 96.7(3) . . ?
O7 U5 O10 87.9(3) . . ?
O7 U5 O12 83.2(3) . 4_545 ?
O8 U5 U3 95.9(2) . . ?
O8 U5 U4 96.1(2) . 3_445 ?
O8 U5 Ba1 154.1(2) . 5_666 ?
O8 U5 O4 86.1(3) . 3_445 ?
O8 U5 O6 92.9(3) . . ?
O8 U5 O7 178.1(4) . . ?
O8 U5 O9 81.4(3) . . ?
O8 U5 O10 93.8(3) . . ?
O8 U5 O12 95.9(3) . 4_545 ?
O9 U5 U3 115.12(17) . . ?
O9 U5 U4 176.36(16) . 3_445 ?
O9 U5 Ba1 119.89(17) . 5_666 ?
O9 U5 O12 70.3(2) . 4_545 ?
O10 U5 U3 30.85(19) . . ?
O10 U5 U4 31.80(18) . 3_445 ?
O10 U5 Ba1 60.3(2) . 5_666 ?
O10 U5 O4 68.7(3) . 3_445 ?
O10 U5 O6 69.4(3) . . ?
O10 U5 O9 145.4(2) . . ?
O10 U5 O12 144.2(2) . 4_545 ?
O12 U5 U3 167.66(16) 4_545 . ?
O12 U5 U4 112.73(16) 4_545 3_445 ?
O12 U5 Ba1 104.90(16) 4_545 5_666 ?
U3 U6 U3 150.16(2) . 2_655 ?
U3 U6 U4 118.189(15) 2_655 . ?
U3 U6 U4 78.122(16) 2_655 2_655 ?
U3 U6 U4 118.188(16) . 2_655 ?
U3 U6 U4 78.124(16) . . ?
U4 U6 U4 117.66(2) 2_655 . ?
O4 U6 U3 82.7(2) 2_655 . ?
O4 U6 U3 82.7(2) . 2_655 ?
O4 U6 U3 117.9(2) . . ?
O4 U6 U3 117.9(2) 2_655 2_655 ?
O4 U6 U4 39.8(2) 2_655 2_655 ?
O4 U6 U4 94.7(2) 2_655 . ?
O4 U6 U4 39.8(2) . . ?
O4 U6 U4 94.7(2) . 2_655 ?
O4 U6 O4 96.9(4) 2_655 . ?
O4 U6 O5 92.5(3) 2_655 . ?
O4 U6 O5 92.5(3) . 2_655 ?
O4 U6 O5 79.7(3) . . ?
O4 U6 O5 79.7(3) 2_655 2_655 ?
O4 U6 O6 86.8(3) 2_655 . ?
O4 U6 O6 86.8(3) . 2_655 ?
O4 U6 O6 158.8(3) . . ?
O4 U6 O6 158.8(3) 2_655 2_655 ?
O5 U6 U3 146.48(19) 2_655 . ?
O5 U6 U3 38.60(19) . . ?
O5 U6 U3 146.48(19) . 2_655 ?
O5 U6 U3 38.60(19) 2_655 2_655 ?
O5 U6 U4 39.93(18) 2_655 2_655 ?
O5 U6 U4 39.93(19) . . ?
O5 U6 U4 131.45(19) 2_655 . ?
O5 U6 U4 131.45(19) . 2_655 ?
O5 U6 O5 168.4(4) 2_655 . ?
O6 U6 U3 41.72(19) 2_655 2_655 ?
O6 U6 U3 41.72(19) . . ?
O6 U6 U3 113.95(19) 2_655 . ?
O6 U6 U3 113.95(19) . 2_655 ?
O6 U6 U4 101.3(2) 2_655 . ?
O6 U6 U4 119.24(19) 2_655 2_655 ?
O6 U6 U4 119.24(19) . . ?
O6 U6 U4 101.3(2) . 2_655 ?
O6 U6 O5 108.6(3) . 2_655 ?
O6 U6 O5 108.6(3) 2_655 . ?
O6 U6 O5 79.3(3) 2_655 2_655 ?
O6 U6 O5 79.3(3) . . ?
O6 U6 O6 97.3(4) 2_655 . ?
U1 Ba1 U2 65.466(17) . 5_676 ?
O1 Ba1 U1 136.86(16) 7_666 . ?
O1 Ba1 U2 90.52(16) 7_666 5_676 ?
O1 Ba1 O7 76.6(2) 7_666 5_666 ?
O1 Ba1 O8 72.7(2) 7_666 8_566 ?
O1 Ba1 O11 86.1(2) 7_666 5_666 ?
O1 Ba1 O15 79.9(2) 7_666 5_676 ?
O1 Ba1 O18 148.8(2) 7_666 . ?
O1 Ba1 O19 67.2(2) 7_666 5_676 ?
O1 Ba1 O20 109.0(2) 7_666 . ?
O1 Ba1 O21 118.15(17) 7_666 5_666 ?
O2 Ba1 U1 67.17(16) 5_676 . ?
O2 Ba1 U2 66.77(16) 5_676 5_676 ?
O2 Ba1 O1 137.2(2) 5_676 7_666 ?
O2 Ba1 O7 102.0(2) 5_676 5_666 ?
O2 Ba1 O8 70.5(2) 5_676 8_566 ?
O2 Ba1 O11 136.1(2) 5_676 5_666 ?
O2 Ba1 O15 65.5(2) 5_676 5_676 ?
O2 Ba1 O18 69.7(2) 5_676 . ?
O2 Ba1 O19 132.5(2) 5_676 5_676 ?
O2 Ba1 O20 73.7(2) 5_676 . ?
O2 Ba1 O21 56.8(6) 5_676 5_666 ?
O7 Ba1 U1 141.91(17) 5_666 . ?
O7 Ba1 U2 146.23(15) 5_666 5_676 ?
O7 Ba1 O19 125.2(2) 5_666 5_676 ?
O7 Ba1 O20 174.4(2) 5_666 . ?
O7 Ba1 O21 47.1(4) 5_666 5_666 ?
O8 Ba1 U1 135.85(15) 8_566 . ?
O8 Ba1 U2 87.04(15) 8_566 5_676 ?
O8 Ba1 O7 59.4(2) 8_566 5_666 ?
O8 Ba1 O11 135.3(2) 8_566 5_666 ?
O8 Ba1 O15 65.5(2) 8_566 5_676 ?
O8 Ba1 O19 135.5(2) 8_566 5_676 ?
O8 Ba1 O20 121.2(2) 8_566 . ?
O8 Ba1 O21 59.0(5) 8_566 5_666 ?
O11 Ba1 U1 85.98(16) 5_666 . ?
O11 Ba1 U2 133.09(15) 5_666 5_676 ?
O11 Ba1 O7 77.8(2) 5_666 5_666 ?
O11 Ba1 O19 60.6(2) 5_666 5_676 ?
O11 Ba1 O20 102.7(2) 5_666 . ?
O11 Ba1 O21 101.8(7) 5_666 5_666 ?
O15 Ba1 U1 85.81(15) 5_676 . ?
O15 Ba1 U2 22.00(15) 5_676 5_676 ?
O15 Ba1 O7 124.3(2) 5_676 5_666 ?
O15 Ba1 O11 149.3(2) 5_676 5_666 ?
O15 Ba1 O19 88.7(2) 5_676 5_676 ?
O15 Ba1 O20 57.6(2) 5_676 . ?
O15 Ba1 O21 108.9(7) 5_676 5_666 ?
O18 Ba1 U1 23.36(15) . . ?
O18 Ba1 U2 88.14(15) . 5_676 ?
O18 Ba1 O7 118.8(2) . 5_666 ?
O18 Ba1 O8 138.3(2) . 8_566 ?
O18 Ba1 O11 72.4(2) . 5_666 ?
O18 Ba1 O15 107.2(2) . 5_676 ?
O18 Ba1 O19 82.3(2) . 5_676 ?
O18 Ba1 O20 56.6(2) . . ?
O18 Ba1 O21 88.9(2) . 5_666 ?
O19 Ba1 U1 71.98(15) 5_676 . ?
O19 Ba1 U2 75.00(14) 5_676 5_676 ?
O19 Ba1 O20 58.77(19) 5_676 . ?
O19 Ba1 O21 162.0(7) 5_676 5_666 ?
O20 Ba1 U1 33.29(14) . . ?
O20 Ba1 U2 35.65(13) . 5_676 ?
O20 Ba1 O21 127.8(4) . 5_666 ?
O21 Ba1 U1 104.98(7) 5_666 . ?
O21 Ba1 U2 120.6(7) 5_666 5_676 ?
U4 O1 Ba1 134.9(4) . 7_666 ?
U4 O2 Ba1 159.5(4) . 5_676 ?
U4 O3 U2 129.9(3) . . ?
U5 O4 U4 105.0(3) 3 . ?
U6 O4 U4 107.0(3) . . ?
U6 O4 U5 146.0(4) . 3 ?
U3 O5 U4 145.7(3) . . ?
U6 O5 U3 106.9(3) . . ?
U6 O5 U4 105.8(3) . . ?
U5 O6 U3 104.5(3) . . ?
U6 O6 U3 104.1(3) . . ?
U6 O6 U5 150.3(4) . . ?
U5 O7 Ba1 135.6(4) . 5_666 ?
U5 O8 Ba1 161.8(4) . 8_465 ?
U3 O10 U4 124.1(3) . 3_445 ?
U3 O10 U5 118.1(3) . . ?
U5 O10 U4 116.9(3) . 3_445 ?
U3 O11 Ba1 136.3(4) . 5_666 ?
U3 O12 U5 149.4(4) . 4 ?
U3 O13 U2 130.6(3) . . ?
U2 O15 Ba1 122.8(3) . 5_676 ?
U1 O16 U2 134.8(3) . 7_566 ?
U1 O16 U2 114.1(3) . . ?
U2 O16 U2 111.1(3) . 7_566 ?
U1 O17 U3 111.7(3) . 7_566 ?
U1 O17 U4 123.8(3) . 5_676 ?
U4 O17 U3 102.1(3) 5_676 7_566 ?
U1 O18 Ba1 120.3(3) . . ?
U1 O19 Ba1 114.3(3) . 5_676 ?
U1 O20 U1 107.9(3) . 5_676 ?
U1 O20 U2 143.7(3) . 5_676 ?
U1 O20 U2 104.5(3) 5_676 5_676 ?
U1 O20 Ba1 97.1(2) . . ?
U1 O20 Ba1 96.8(2) 5_676 . ?
U2 O20 Ba1 94.8(2) 5_676 . ?
Ba1 O21 Ba1 163.2(13) 5_666 6_565 ?

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
U1 U1 O18 Ba1 41.7(3) 5_676 . . . ?
U1 U1 O19 Ba1 40.8(3) 5_676 . . 5_676 ?
U1 U2 O15 Ba1 33.8(3) . . . 5_676 ?
U1 U2 O15 Ba1 156.3(3) 7_566 . . 5_676 ?
U2 U1 O18 Ba1 171.2(3) 7_566 . . . ?
U2 U1 O18 Ba1 113.8(3) . . . . ?
U2 U1 O19 Ba1 -88.8(3) 7_566 . . 5_676 ?
U2 U1 O19 Ba1 -31.5(3) . . . 5_676 ?
U2 U2 O15 Ba1 100.2(3) 7_566 . . 5_676 ?
U3 U4 O1 Ba1 -13.3(5) 3 . . 7_666 ?
U3 U4 O2 Ba1 -94.1(10) 3 . . 5_676 ?
U3 U5 O7 Ba1 34.3(5) . . . 5_666 ?
U3 U5 O8 Ba1 137.6(11) . . . 8_465 ?
U4 U3 O11 Ba1 28.0(5) 3_445 . . 5_666 ?
U4 U3 O12 U5 -112.6(7) 3_445 . . 4 ?
U4 U5 O7 Ba1 -28.2(5) 3_445 . . 5_666 ?
U4 U5 O8 Ba1 -159.6(11) 3_445 . . 8_465 ?
U5 U3 O11 Ba1 -31.1(5) . . . 5_666 ?
U5 U3 O12 U5 -53.5(7) . . . 4 ?
U5 U4 O1 Ba1 45.2(4) 3 . . 7_666 ?
U5 U4 O2 Ba1 -152.6(10) 3 . . 5_676 ?
U6 U3 O11 Ba1 -101.4(5) . . . 5_666 ?
U6 U3 O12 U5 16.7(7) . . . 4 ?
U6 U4 O1 Ba1 115.1(5) . . . 7_666 ?
U6 U4 O2 Ba1 137.4(10) . . . 5_676 ?
Ba1 U1 O18 Ba1 81.4(5) 5_676 . . . ?
Ba1 U1 O19 Ba1 87.9(4) . . . 5_676 ?
Ba1 U3 O12 U5 -84.2(9) 5_666 . . 4 ?
Ba1 U4 O1 Ba1 -107.2(10) 5_676 . . 7_666 ?
Ba1 U4 O2 Ba1 -105.1(10) 7_666 . . 5_676 ?
Ba1 U5 O8 Ba1 170.5(7) 5_666 . . 8_465 ?
O3 U2 O15 Ba1 -82.1(4) . . . 5_676 ?
O3 U4 O1 Ba1 -129.8(5) . . . 7_666 ?
O3 U4 O2 Ba1 22.3(10) . . . 5_676 ?
O4 U4 O1 Ba1 82.0(5) . . . 7_666 ?
O4 U4 O2 Ba1 170.5(10) . . . 5_676 ?
O4 U5 O7 Ba1 -64.8(5) 3_445 . . 5_666 ?
O4 U5 O8 Ba1 -123.2(12) 3_445 . . 8_465 ?
O5 U3 O11 Ba1 -135.6(5) . . . 5_666 ?
O5 U3 O12 U5 51.0(7) . . . 4 ?
O5 U4 O1 Ba1 149.4(5) . . . 7_666 ?
O5 U4 O2 Ba1 103.1(10) . . . 5_676 ?
O6 U3 O11 Ba1 -67.8(5) . . . 5_666 ?
O6 U3 O12 U5 -16.8(7) . . . 4 ?
O6 U5 O7 Ba1 73.1(5) . . . 5_666 ?
O6 U5 O8 Ba1 99.0(12) . . . 8_465 ?
O9 U5 O7 Ba1 149.1(5) . . . 5_666 ?
O9 U5 O8 Ba1 23.1(11) . . . 8_465 ?
O10 U3 O11 Ba1 0.0(5) . . . 5_666 ?
O10 U3 O12 U5 -84.6(7) . . . 4 ?
O10 U4 O1 Ba1 14.3(5) 3 . . 7_666 ?
O10 U4 O2 Ba1 -121.8(10) 3 . . 5_676 ?
O10 U5 O7 Ba1 3.6(5) . . . 5_666 ?
O10 U5 O8 Ba1 168.5(12) . . . 8_465 ?
O12 U5 O7 Ba1 -141.7(5) 4_545 . . 5_666 ?
O12 U5 O8 Ba1 -45.9(12) 4_545 . . 8_465 ?
O13 U2 O15 Ba1 -154.6(4) . . . 5_676 ?
O13 U3 O11 Ba1 133.8(5) . . . 5_666 ?
O13 U3 O12 U5 141.6(7) . . . 4 ?
O16 U1 O18 Ba1 147.9(4) . . . . ?
O16 U1 O19 Ba1 -65.6(3) . . . 5_676 ?
O16 U2 O15 Ba1 65.7(4) . . . 5_676 ?
O16 U2 O15 Ba1 134.5(4) 7_566 . . 5_676 ?
O17 U1 O18 Ba1 -94.3(3) . . . . ?
O17 U1 O19 Ba1 176.8(3) . . . 5_676 ?
O17 U3 O11 Ba1 65.9(5) 7_566 . . 5_666 ?
O17 U3 O12 U5 -150.6(7) 7_566 . . 4 ?
O17 U4 O1 Ba1 -53.4(5) 5_676 . . 7_666 ?
O17 U4 O2 Ba1 -54.1(10) 5_676 . . 5_676 ?
O20 U1 O18 Ba1 76.5(4) 5_676 . . . ?
O20 U1 O18 Ba1 4.9(3) . . . . ?
O20 U1 O19 Ba1 5.9(3) 5_676 . . 5_676 ?
O20 U1 O19 Ba1 77.9(3) . . . 5_676 ?
O20 U2 O15 Ba1 -2.9(3) 5_676 . . 5_676 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT973_c2byc_a             
;
PROBLEM: Check Calcd Positive Resid. Density on        U1       3.39 eA-3  
RESPONSE: The alert arises due to strong absorption and less opportunity 
for absorption corrections.
;
_vrf_PLAT975_c2byc_a             
;
PROBLEM: Check Calcd Resid. Dens.  0.52Ang From O9      .       3.22 eA-3  
RESPONSE: The alert arises due to strong absorption and less opportunity 
for absorption corrections.
;
_vrf_PLAT971_c2byc_a             
;
PROBLEM: Check Calcd Resid. Dens.  0.52Ang From O9              3.22 eA-3  
RESPONSE: The alert arises due to strong absorption and less opportunity 
for absorption corrections.
;
_vrf_PLAT972_c2byc_a             
;
PROBLEM: Check Calcd Resid. Dens.  0.82Ang From U5             -3.06 eA-3  
RESPONSE: The alert arises due to strong absorption and less opportunity 
for absorption corrections.
;
_vrf_PLAT196_c2byc_a             
;
PROBLEM: No TEMP record and _measurement_temperature .NE.        293 Degree
RESPONSE: The alert arises due to the low temperature (100 K) data collection.
;
_vrf_PLAT976_c2byc_a             
;
PROBLEM: Check Calcd Resid. Dens.  0.58Ang From O21     .      -1.60 eA-3  
RESPONSE: The alert arises due to strong absorption and less opportunity 
for absorption corrections.
;
# end Validation Reply Form
