# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2192943'
loop_
_audit_author_name
_audit_author_address
'Yingjie Zhang'
;Australian Nuclear Science and Technology Organisation
Australia
;
_audit_update_record             
;
2022-08-07 deposited with the CCDC.	2022-09-29 downloaded from the CCDC.
;
_audit_creation_date             2022-07-30
_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         'O22.5 U5.5 Y'
_chemical_formula_sum            'O22.50 U5.50 Y'
_chemical_formula_weight         1758.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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                   8.0890(16)
_cell_length_b                   11.408(2)
_cell_length_c                   11.517(2)
_cell_angle_alpha                111.13(3)
_cell_angle_beta                 103.02(3)
_cell_angle_gamma                106.40(3)
_cell_volume                     885.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      2.037
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    53.474
_exptl_absorpt_correction_T_max  0.4343
_exptl_absorpt_correction_T_min  0.2622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1768 before and 0.0850 after correction.
The Ratio of minimum to maximum transmission is 0.6037.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    6.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1450
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.919
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8943
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.037
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_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     0.71095
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2723
_reflns_number_total             2866
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'BlueIce (McPhillips, et al., 2002)'
_computing_data_collection       'XDS (Kabsch, 1993)'
_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         3.905
_refine_diff_density_min         -3.693
_refine_diff_density_rms         0.626
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2866
_refine_ls_number_restraints     397
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.049
_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)+(0.0788P)²+41.0674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1422
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O1) = Uanis(O2) = Uanis(O3) = Uanis(O4) = Uanis(O5) = Uanis(O6) =
Uanis(O7) = Uanis(O8) = Uanis(O9) = Uanis(O10) = Uanis(O11) = Uanis(O12) =
Uanis(O13) = Uanis(O14) = Uanis(O15) = Uanis(O16) = Uanis(O17) = Uanis(O18) =
Uanis(O19) = Uanis(O20) = Uanis(O21) = Uanis(O22) = Uanis(O23) = Uanis(O17)
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: O17(0.5)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.21520(9) 0.66586(7) 0.83768(6) 0.0141(2) Uani 1 1 d . . . . .
U2 U 0.53313(9) 0.48828(7) 0.67249(7) 0.0152(2) Uani 1 1 d . . . . .
U3 U 0.80372(9) 0.35471(7) 0.48692(7) 0.0123(2) Uani 1 1 d . . . . .
U4 U 0.79268(9) 0.36053(7) 0.85674(7) 0.0131(2) Uani 1 1 d . . . . .
U5 U 0.49209(9) 0.00405(7) 0.80796(7) 0.0149(2) Uani 1 1 d . . . . .
U6 U 0.500000 0.000000 0.500000 0.0149(3) Uani 1 2 d S . P . .
Y1 Y 1.0109(3) 0.0775(2) 0.7739(2) 0.0229(4) Uani 1 1 d . . . . .
O1 O 0.3741(18) 0.7622(14) 1.0528(14) 0.0223(6) Uani 1 1 d . . . . .
O2 O 0.0420(18) 0.5582(14) 0.6275(14) 0.0223(6) Uani 1 1 d . . . . .
O3 O 0.0934(18) 0.7787(14) 0.8734(14) 0.0223(6) Uani 1 1 d . . . . .
O4 O 0.3471(18) 0.7745(14) 0.7391(14) 0.0223(6) Uani 1 1 d . . . . .
O5 O 0.3581(18) 0.5552(14) 0.8022(14) 0.0223(6) Uani 1 1 d . . . . .
O6 O 0.7026(18) 0.6572(14) 0.7622(14) 0.0223(6) Uani 1 1 d . . . . .
O7 O 0.3592(18) 0.3178(14) 0.5789(14) 0.0223(6) Uani 1 1 d . . . . .
O8 O 0.6279(18) 0.4469(14) 0.4758(14) 0.0223(6) Uani 1 1 d . . . . .
O9 O 0.9653(18) 0.2735(14) 0.5169(14) 0.0223(6) Uani 1 1 d . . . . .
O10 O 0.7444(18) 0.3870(14) 0.6728(14) 0.0223(6) Uani 1 1 d . . . . .
O11 O 0.6375(18) 0.4568(14) 0.8698(14) 0.0223(6) Uani 1 1 d . . . . .
O12 O 1.0602(18) 0.5427(14) 0.9211(14) 0.0223(6) Uani 1 1 d . . . . .
O13 O 0.5551(18) 0.1422(14) 0.6912(14) 0.0223(6) Uani 1 1 d . . . . .
O14 O 0.9351(18) 0.2610(14) 0.8335(14) 0.0223(6) Uani 1 1 d . . . . .
O15 O 0.7227(18) 0.0036(14) 0.8277(14) 0.0223(6) Uani 1 1 d . . . . .
O16 O 0.2623(18) 0.0130(14) 0.7765(14) 0.0223(6) Uani 1 1 d . . . . .
O17 O 0.462(3) 0.005(3) 0.994(3) 0.0223(6) Uani 0.5 1 d . . P . .
O18 O 0.4118(18) -0.1311(14) 0.5765(14) 0.0223(6) Uani 1 1 d . . . . .
O19 O 0.7793(18) 0.0076(14) 0.5783(14) 0.0223(6) Uani 1 1 d . . . . .
O20 O 1.1354(19) 0.1470(14) 0.6337(14) 0.0223(6) Uani 1 1 d . . . . .
O21 O 1.2958(18) 0.2826(14) 0.9036(14) 0.0223(6) Uani 1 1 d . . . . .
O22 O 0.8958(19) -0.1558(14) 0.6892(14) 0.0223(6) Uani 1 1 d . . . . .
O23 O 1.1150(18) 0.0961(14) 0.9848(14) 0.0223(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U2 4.0871(14) . ?
U1 U3 3.6255(11) 2_666 ?
U1 U4 3.6516(11) 2_667 ?
U1 U5 4.0542(15) 1_565 ?
U1 U5 3.997(3) 2_667 ?
U1 O1 2.192(14) . ?
U1 O2 2.165(14) . ?
U1 O3 1.821(13) . ?
U1 O4 2.186(13) . ?
U1 O5 1.939(13) . ?
U1 O12 2.234(13) 1_455 ?
U2 U2 4.0040(15) 2_666 ?
U2 U3 3.6501(13) . ?
U2 U4 3.6035(13) . ?
U2 O5 2.358(13) . ?
U2 O6 1.760(14) . ?
U2 O7 1.785(14) . ?
U2 O8 2.369(13) 2_666 ?
U2 O8 2.481(13) . ?
U2 O10 2.318(13) . ?
U2 O11 2.429(13) . ?
U3 U3 3.751(2) 2_766 ?
U3 U5 3.847(3) 2_656 ?
U3 O2 2.255(14) 1_655 ?
U3 O2 2.295(13) 2_666 ?
U3 O4 2.285(14) 2_666 ?
U3 O8 2.001(13) . ?
U3 O9 1.843(13) . ?
U3 O10 2.224(13) . ?
U3 O18 2.378(13) 2_656 ?
U4 U4 3.699(3) 2_767 ?
U4 U5 3.8626(18) . ?
U4 Y1 4.026(2) . ?
U4 O1 2.341(13) 2_667 ?
U4 O10 2.210(13) . ?
U4 O11 1.884(13) . ?
U4 O12 2.244(14) 2_767 ?
U4 O12 2.275(13) . ?
U4 O13 2.399(14) . ?
U4 O14 1.830(14) . ?
U5 U6 3.5457(10) . ?
U5 O1 2.315(14) 2_667 ?
U5 O4 2.283(13) 1_545 ?
U5 O13 2.436(13) . ?
U5 O15 1.829(13) . ?
U5 O16 1.851(13) . ?
U5 O17 2.21(3) . ?
U5 O17 2.27(3) 2_657 ?
U5 O18 2.366(14) . ?
U6 O13 2.063(14) 2_656 ?
U6 O13 2.063(14) . ?
U6 O18 2.038(13) . ?
U6 O18 2.038(13) 2_656 ?
U6 O19 2.200(13) . ?
U6 O19 2.200(13) 2_656 ?
Y1 O14 2.260(14) . ?
Y1 O15 2.539(13) . ?
Y1 O16 2.348(13) 1_655 ?
Y1 O19 2.277(14) . ?
Y1 O20 2.336(14) . ?
Y1 O21 2.429(14) . ?
Y1 O22 2.285(13) . ?
Y1 O23 2.293(13) . ?
O17 O17 0.65(4) 2_657 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
U3 U1 U2 64.04(3) 2_666 . ?
U3 U1 U4 172.79(3) 2_666 2_667 ?
U3 U1 U5 59.81(4) 2_666 1_565 ?
U3 U1 U5 126.55(3) 2_666 2_667 ?
U4 U1 U2 112.74(3) 2_667 . ?
U4 U1 U5 127.25(4) 2_667 1_565 ?
U4 U1 U5 60.46(3) 2_667 2_667 ?
U5 U1 U2 113.33(3) 2_667 . ?
U5 U1 U2 87.82(3) 1_565 . ?
U5 U1 U5 66.79(4) 2_667 1_565 ?
O1 U1 U2 103.0(3) . . ?
O1 U1 U3 147.8(3) . 2_666 ?
O1 U1 U4 37.7(3) . 2_667 ?
O1 U1 U5 28.4(3) . 2_667 ?
O1 U1 U5 91.9(3) . 1_565 ?
O1 U1 O12 73.1(5) . 1_455 ?
O2 U1 U2 78.4(3) . . ?
O2 U1 U3 36.8(3) . 2_666 ?
O2 U1 U4 137.5(3) . 2_667 ?
O2 U1 U5 154.9(3) . 2_667 ?
O2 U1 U5 92.7(3) . 1_565 ?
O2 U1 O1 175.2(5) . . ?
O2 U1 O4 72.9(5) . . ?
O2 U1 O12 102.1(5) . 1_455 ?
O3 U1 U2 158.0(4) . . ?
O3 U1 U3 96.5(4) . 2_666 ?
O3 U1 U4 87.8(4) . 2_667 ?
O3 U1 U5 69.0(4) . 2_667 ?
O3 U1 U5 72.8(4) . 1_565 ?
O3 U1 O1 88.2(6) . . ?
O3 U1 O2 91.9(6) . . ?
O3 U1 O4 89.6(5) . . ?
O3 U1 O5 176.5(6) . . ?
O3 U1 O12 90.3(5) . 1_455 ?
O4 U1 U2 68.7(3) . . ?
O4 U1 U3 36.8(4) . 2_666 ?
O4 U1 U4 149.6(4) . 2_667 ?
O4 U1 U5 90.4(4) . 2_667 ?
O4 U1 U5 25.5(4) . 1_565 ?
O4 U1 O1 111.9(5) . . ?
O4 U1 O12 175.0(5) . 1_455 ?
O5 U1 U2 19.9(4) . . ?
O5 U1 U3 82.7(4) . 2_666 ?
O5 U1 U4 93.4(4) . 2_667 ?
O5 U1 U5 108.8(4) . 2_667 ?
O5 U1 U5 103.9(4) . 1_565 ?
O5 U1 O1 90.7(5) . . ?
O5 U1 O2 89.4(5) . . ?
O5 U1 O4 87.7(5) . . ?
O5 U1 O12 92.5(5) . 1_455 ?
O12 U1 U2 110.9(3) 1_455 . ?
O12 U1 U3 138.3(4) 1_455 2_666 ?
O12 U1 U4 35.4(4) 1_455 2_667 ?
O12 U1 U5 158.0(4) 1_455 1_565 ?
O12 U1 U5 94.3(4) 1_455 2_667 ?
U2 U2 U1 105.93(3) 2_666 . ?
U3 U2 U1 170.43(2) . . ?
U3 U2 U2 64.73(3) . 2_666 ?
U4 U2 U1 117.47(3) . . ?
U4 U2 U2 136.59(3) . 2_666 ?
U4 U2 U3 71.87(3) . . ?
O5 U2 U1 16.3(3) . . ?
O5 U2 U2 121.2(3) . 2_666 ?
O5 U2 U3 173.1(3) . . ?
O5 U2 U4 102.1(3) . . ?
O5 U2 O8 154.6(4) . . ?
O5 U2 O8 85.9(5) . 2_666 ?
O5 U2 O11 73.7(5) . . ?
O6 U2 U1 82.9(4) . . ?
O6 U2 U2 91.0(4) . 2_666 ?
O6 U2 U3 94.9(4) . . ?
O6 U2 U4 93.5(4) . . ?
O6 U2 O5 88.7(5) . . ?
O6 U2 O7 178.8(6) . . ?
O6 U2 O8 92.1(5) . . ?
O6 U2 O8 89.5(5) . 2_666 ?
O6 U2 O10 94.7(5) . . ?
O6 U2 O11 88.0(5) . . ?
O7 U2 U1 96.9(4) . . ?
O7 U2 U2 87.9(4) . 2_666 ?
O7 U2 U3 85.2(4) . . ?
O7 U2 U4 87.6(4) . . ?
O7 U2 O5 91.4(5) . . ?
O7 U2 O8 89.4(5) . 2_666 ?
O7 U2 O8 87.3(5) . . ?
O7 U2 O10 86.0(5) . . ?
O7 U2 O11 93.2(5) . . ?
O8 U2 U1 70.8(3) 2_666 . ?
O8 U2 U1 139.2(3) . . ?
O8 U2 U2 33.5(3) . 2_666 ?
O8 U2 U2 35.3(3) 2_666 2_666 ?
O8 U2 U3 100.0(3) 2_666 . ?
O8 U2 U3 31.3(3) . . ?
O8 U2 U4 171.5(3) 2_666 . ?
O8 U2 U4 103.2(3) . . ?
O8 U2 O8 68.8(5) 2_666 . ?
O8 U2 O11 159.5(4) 2_666 . ?
O10 U2 U1 153.6(3) . . ?
O10 U2 U2 100.4(3) . 2_666 ?
O10 U2 U3 35.6(3) . . ?
O10 U2 U4 36.2(3) . . ?
O10 U2 O5 138.3(5) . . ?
O10 U2 O8 66.9(4) . . ?
O10 U2 O8 135.6(5) . 2_666 ?
O10 U2 O11 64.9(5) . . ?
O11 U2 U1 88.7(3) . . ?
O11 U2 U2 165.1(3) . 2_666 ?
O11 U2 U3 100.5(3) . . ?
O11 U2 U4 28.8(3) . . ?
O11 U2 O8 131.7(5) . . ?
U1 U3 U2 125.19(3) 2_666 . ?
U1 U3 U3 67.79(5) 2_666 2_766 ?
U1 U3 U5 65.64(4) 2_666 2_656 ?
U2 U3 U3 109.95(4) . 2_766 ?
U2 U3 U5 112.00(4) . 2_656 ?
U3 U3 U5 129.54(4) 2_766 2_656 ?
O2 U3 U1 34.4(3) 2_666 2_666 ?
O2 U3 U1 102.2(3) 1_655 2_666 ?
O2 U3 U2 128.8(3) 2_666 . ?
O2 U3 U2 86.0(3) 1_655 . ?
O2 U3 U3 34.1(3) 2_666 2_766 ?
O2 U3 U3 34.8(3) 1_655 2_766 ?
O2 U3 U5 161.8(3) 1_655 2_656 ?
O2 U3 U5 96.2(3) 2_666 2_656 ?
O2 U3 O2 69.0(6) 1_655 2_666 ?
O2 U3 O4 137.1(5) 1_655 2_666 ?
O2 U3 O18 155.6(5) 1_655 2_656 ?
O2 U3 O18 131.6(5) 2_666 2_656 ?
O4 U3 U1 34.9(3) 2_666 2_666 ?
O4 U3 U2 116.0(3) 2_666 . ?
O4 U3 U3 102.6(3) 2_666 2_766 ?
O4 U3 U5 32.6(3) 2_666 2_656 ?
O4 U3 O2 68.7(5) 2_666 2_666 ?
O4 U3 O18 66.4(5) 2_666 2_656 ?
O8 U3 U1 85.2(4) . 2_666 ?
O8 U3 U2 40.1(4) . . ?
O8 U3 U3 93.5(4) . 2_766 ?
O8 U3 U5 100.9(4) . 2_656 ?
O8 U3 O2 91.0(5) . 1_655 ?
O8 U3 O2 94.7(5) . 2_666 ?
O8 U3 O4 85.8(5) . 2_666 ?
O8 U3 O10 77.5(5) . . ?
O8 U3 O18 99.0(5) . 2_656 ?
O9 U3 U1 101.5(4) . 2_666 ?
O9 U3 U2 133.2(4) . . ?
O9 U3 U3 88.8(4) . 2_766 ?
O9 U3 U5 82.4(4) . 2_656 ?
O9 U3 O2 87.2(5) . 1_655 ?
O9 U3 O2 90.8(5) . 2_666 ?
O9 U3 O4 99.9(5) . 2_666 ?
O9 U3 O8 173.3(6) . . ?
O9 U3 O10 95.8(5) . . ?
O9 U3 O18 80.2(5) . 2_656 ?
O10 U3 U1 162.4(3) . 2_666 ?
O10 U3 U2 37.4(3) . . ?
O10 U3 U3 115.9(4) . 2_766 ?
O10 U3 U5 114.4(4) . 2_656 ?
O10 U3 O2 149.3(5) . 2_666 ?
O10 U3 O2 81.4(5) . 1_655 ?
O10 U3 O4 138.6(5) . 2_666 ?
O10 U3 O18 79.1(5) . 2_656 ?
O18 U3 U1 100.8(3) 2_656 2_666 ?
O18 U3 U2 87.4(3) 2_656 . ?
O18 U3 U3 162.5(3) 2_656 2_766 ?
O18 U3 U5 35.7(3) 2_656 2_656 ?
U1 U4 U4 70.57(4) 2_667 2_767 ?
U1 U4 U5 64.20(4) 2_667 . ?
U1 U4 Y1 89.32(4) 2_667 . ?
U2 U4 U1 129.50(3) . 2_667 ?
U2 U4 U4 112.20(4) . 2_767 ?
U2 U4 U5 112.31(4) . . ?
U2 U4 Y1 136.97(4) . . ?
U4 U4 U5 130.09(4) 2_767 . ?
U4 U4 Y1 96.50(5) 2_767 . ?
U5 U4 Y1 63.93(3) . . ?
O1 U4 U1 35.0(3) 2_667 2_667 ?
O1 U4 U2 114.2(3) 2_667 . ?
O1 U4 U4 105.5(3) 2_667 2_767 ?
O1 U4 U5 33.7(3) 2_667 . ?
O1 U4 Y1 86.1(3) 2_667 . ?
O1 U4 O13 66.6(5) 2_667 . ?
O10 U4 U1 167.6(3) . 2_667 ?
O10 U4 U2 38.3(3) . . ?
O10 U4 U4 113.9(4) . 2_767 ?
O10 U4 U5 114.8(4) . . ?
O10 U4 Y1 101.4(3) . . ?
O10 U4 O1 138.5(5) . 2_667 ?
O10 U4 O12 147.3(5) . 2_767 ?
O10 U4 O12 80.1(5) . . ?
O10 U4 O13 77.5(5) . . ?
O11 U4 U1 91.6(4) . 2_667 ?
O11 U4 U2 38.4(4) . . ?
O11 U4 U4 96.5(4) . 2_767 ?
O11 U4 U5 104.5(4) . . ?
O11 U4 Y1 166.5(4) . . ?
O11 U4 O1 86.9(5) . 2_667 ?
O11 U4 O10 76.5(5) . . ?
O11 U4 O12 93.6(5) . 2_767 ?
O11 U4 O12 97.1(5) . . ?
O11 U4 O13 96.1(5) . . ?
O12 U4 U1 105.3(3) . 2_667 ?
O12 U4 U1 35.3(3) 2_767 2_667 ?
O12 U4 U2 91.1(3) . . ?
O12 U4 U2 127.1(3) 2_767 . ?
O12 U4 U4 35.3(3) 2_767 2_767 ?
O12 U4 U4 34.8(3) . 2_767 ?
O12 U4 U5 97.8(3) 2_767 . ?
O12 U4 U5 156.0(3) . . ?
O12 U4 Y1 95.7(3) . . ?
O12 U4 Y1 94.9(3) 2_767 . ?
O12 U4 O1 140.3(5) . 2_667 ?
O12 U4 O1 70.2(5) 2_767 2_667 ?
O12 U4 O12 70.1(5) 2_767 . ?
O12 U4 O13 135.0(5) 2_767 . ?
O12 U4 O13 150.6(5) . . ?
O13 U4 U1 100.5(3) . 2_667 ?
O13 U4 U2 83.1(3) . . ?
O13 U4 U4 164.7(3) . 2_767 ?
O13 U4 U5 37.3(3) . . ?
O13 U4 Y1 70.5(3) . . ?
O14 U4 U1 90.9(4) . 2_667 ?
O14 U4 U2 138.8(4) . . ?
O14 U4 U4 86.5(4) . 2_767 ?
O14 U4 U5 74.5(4) . . ?
O14 U4 Y1 11.3(4) . . ?
O14 U4 O1 93.8(5) . 2_667 ?
O14 U4 O10 100.9(5) . . ?
O14 U4 O11 176.6(6) . . ?
O14 U4 O12 89.8(6) . 2_767 ?
O14 U4 O12 84.6(5) . . ?
O14 U4 O13 81.2(5) . . ?
U3 U5 U1 167.59(3) 2_656 2_667 ?
U3 U5 U4 136.86(4) 2_656 . ?
U4 U5 U1 55.34(3) . 2_667 ?
U6 U5 U1 123.49(3) . 2_667 ?
U6 U5 U3 68.62(3) . 2_656 ?
U6 U5 U4 68.24(4) . . ?
O1 U5 U1 26.7(3) 2_667 2_667 ?
O1 U5 U3 164.3(3) 2_667 2_656 ?
O1 U5 U4 34.2(3) 2_667 . ?
O1 U5 U6 100.5(3) 2_667 . ?
O1 U5 O13 66.4(5) 2_667 . ?
O1 U5 O18 133.8(5) 2_667 . ?
O4 U5 U1 135.0(3) 1_545 2_667 ?
O4 U5 U3 32.7(3) 1_545 2_656 ?
O4 U5 U4 165.2(3) 1_545 . ?
O4 U5 U6 99.9(3) 1_545 . ?
O4 U5 O1 159.5(4) 1_545 2_667 ?
O4 U5 O13 133.7(5) 1_545 . ?
O4 U5 O18 66.6(5) 1_545 . ?
O13 U5 U1 91.1(3) . 2_667 ?
O13 U5 U3 101.3(3) . 2_656 ?
O13 U5 U4 36.6(3) . . ?
O13 U5 U6 34.4(3) . . ?
O15 U5 U1 80.5(4) . 2_667 ?
O15 U5 U3 99.7(4) . 2_656 ?
O15 U5 U4 75.1(4) . . ?
O15 U5 U6 82.7(4) . . ?
O15 U5 O1 89.7(5) . 2_667 ?
O15 U5 O4 95.1(5) . 1_545 ?
O15 U5 O13 87.2(5) . . ?
O15 U5 O16 174.0(6) . . ?
O15 U5 O17 102.3(7) . . ?
O15 U5 O17 85.8(7) . 2_657 ?
O15 U5 O18 86.3(5) . . ?
O16 U5 U1 100.5(4) . 2_667 ?
O16 U5 U3 80.7(4) . 2_656 ?
O16 U5 U4 100.5(4) . . ?
O16 U5 U6 91.9(4) . . ?
O16 U5 O1 88.7(5) . 2_667 ?
O16 U5 O4 88.4(5) . 1_545 ?
O16 U5 O13 86.8(5) . . ?
O16 U5 O17 83.1(7) . . ?
O16 U5 O17 99.7(7) . 2_657 ?
O16 U5 O18 90.6(5) . . ?
O17 U5 U1 56.8(8) 2_657 2_667 ?
O17 U5 U1 58.4(8) . 2_667 ?
O17 U5 U3 110.8(8) 2_657 2_656 ?
O17 U5 U3 109.8(8) . 2_656 ?
O17 U5 U4 113.2(8) . . ?
O17 U5 U4 111.5(8) 2_657 . ?
O17 U5 U6 168.2(6) 2_657 . ?
O17 U5 U6 175.0(6) . . ?
O17 U5 O1 82.2(8) 2_657 2_667 ?
O17 U5 O1 80.1(8) . 2_667 ?
O17 U5 O4 79.4(9) . 1_545 ?
O17 U5 O4 78.2(8) 2_657 1_545 ?
O17 U5 O13 145.2(8) . . ?
O17 U5 O13 147.9(8) 2_657 . ?
O17 U5 O17 16.6(11) . 2_657 ?
O17 U5 O18 143.0(8) 2_657 . ?
O17 U5 O18 145.6(8) . . ?
O18 U5 U1 155.4(3) . 2_667 ?
O18 U5 U3 35.9(3) . 2_656 ?
O18 U5 U4 101.2(3) . . ?
O18 U5 U6 33.3(3) . . ?
O18 U5 O13 67.4(5) . . ?
U5 U6 U5 180.0 . 2_656 ?
O13 U6 U5 41.9(4) 2_656 2_656 ?
O13 U6 U5 41.9(4) . . ?
O13 U6 U5 138.1(4) 2_656 . ?
O13 U6 U5 138.1(4) . 2_656 ?
O13 U6 O13 180.0(11) 2_656 . ?
O13 U6 O19 86.5(5) 2_656 2_656 ?
O13 U6 O19 93.5(5) . 2_656 ?
O13 U6 O19 93.5(5) 2_656 . ?
O13 U6 O19 86.5(5) . . ?
O18 U6 U5 140.4(4) . 2_656 ?
O18 U6 U5 39.6(4) 2_656 2_656 ?
O18 U6 U5 39.6(4) . . ?
O18 U6 U5 140.4(4) 2_656 . ?
O18 U6 O13 81.1(5) . . ?
O18 U6 O13 98.9(5) 2_656 . ?
O18 U6 O13 81.1(5) 2_656 2_656 ?
O18 U6 O13 98.9(5) . 2_656 ?
O18 U6 O18 180.0 2_656 . ?
O18 U6 O19 92.3(5) 2_656 . ?
O18 U6 O19 87.7(5) . . ?
O18 U6 O19 87.7(5) 2_656 2_656 ?
O18 U6 O19 92.3(5) . 2_656 ?
O19 U6 U5 98.2(3) 2_656 . ?
O19 U6 U5 81.8(3) 2_656 2_656 ?
O19 U6 U5 81.8(3) . . ?
O19 U6 U5 98.2(3) . 2_656 ?
O19 U6 O19 180.0 . 2_656 ?
O14 Y1 U4 9.1(3) . . ?
O14 Y1 O15 74.7(4) . . ?
O14 Y1 O16 143.2(5) . 1_655 ?
O14 Y1 O19 81.3(5) . . ?
O14 Y1 O20 88.7(5) . . ?
O14 Y1 O21 72.0(5) . . ?
O14 Y1 O22 144.0(5) . . ?
O14 Y1 O23 96.0(5) . . ?
O15 Y1 U4 66.9(3) . . ?
O16 Y1 U4 152.3(3) 1_655 . ?
O16 Y1 O15 134.8(4) 1_655 . ?
O16 Y1 O21 71.5(5) 1_655 . ?
O19 Y1 U4 75.5(3) . . ?
O19 Y1 O15 77.5(5) . . ?
O19 Y1 O16 121.2(5) . 1_655 ?
O19 Y1 O20 70.5(5) . . ?
O19 Y1 O21 131.5(5) . . ?
O19 Y1 O22 77.6(5) . . ?
O19 Y1 O23 151.6(5) . . ?
O20 Y1 U4 93.2(3) . . ?
O20 Y1 O15 145.9(5) . . ?
O20 Y1 O16 74.5(5) . 1_655 ?
O20 Y1 O21 69.2(5) . . ?
O21 Y1 U4 81.0(3) . . ?
O21 Y1 O15 129.6(5) . . ?
O22 Y1 U4 134.9(3) . . ?
O22 Y1 O15 72.4(4) . . ?
O22 Y1 O16 72.7(5) . 1_655 ?
O22 Y1 O20 110.8(5) . . ?
O22 Y1 O21 142.6(5) . . ?
O22 Y1 O23 89.3(5) . . ?
O23 Y1 U4 97.8(3) . . ?
O23 Y1 O15 74.6(4) . . ?
O23 Y1 O16 77.1(5) . 1_655 ?
O23 Y1 O20 137.8(5) . . ?
O23 Y1 O21 72.6(5) . . ?
U1 O1 U4 107.3(5) . 2_667 ?
U1 O1 U5 124.9(6) . 2_667 ?
U5 O1 U4 112.1(6) 2_667 2_667 ?
U1 O2 U3 137.2(6) . 1_455 ?
U1 O2 U3 108.7(6) . 2_666 ?
U3 O2 U3 111.0(6) 1_455 2_666 ?
U1 O4 U3 108.3(6) . 2_666 ?
U1 O4 U5 130.2(6) . 1_565 ?
U5 O4 U3 114.7(5) 1_565 2_666 ?
U1 O5 U2 143.8(7) . . ?
U2 O8 U2 111.2(5) 2_666 . ?
U3 O8 U2 140.0(7) . 2_666 ?
U3 O8 U2 108.6(5) . . ?
U3 O10 U2 107.0(5) . . ?
U4 O10 U2 105.5(5) . . ?
U4 O10 U3 147.6(6) . . ?
U4 O11 U2 112.7(6) . . ?
U1 O12 U4 109.3(6) 1_655 2_767 ?
U1 O12 U4 140.7(6) 1_655 . ?
U4 O12 U4 109.9(5) 2_767 . ?
U4 O13 U5 106.1(5) . . ?
U6 O13 U4 137.8(6) . . ?
U6 O13 U5 103.7(5) . . ?
U4 O14 Y1 159.7(7) . . ?
U5 O15 Y1 145.7(6) . . ?
U5 O16 Y1 166.7(8) . 1_455 ?
U5 O17 U5 163.4(11) . 2_657 ?
O17 O17 U5 76(5) 2_657 2_657 ?
O17 O17 U5 87(5) 2_657 . ?
U5 O18 U3 108.4(5) . 2_656 ?
U6 O18 U3 141.9(7) . 2_656 ?
U6 O18 U5 107.0(6) . . ?
U6 O19 Y1 141.6(7) . . ?

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 U4 O11 U2 -171.5(5) 2_667 . . . ?
U1 U4 O14 Y1 82(2) 2_667 . . . ?
U1 U5 O15 Y1 -94.8(12) 2_667 . . . ?
U1 U5 O16 Y1 19(3) 2_667 . . 1_455 ?
U2 U4 O14 Y1 -87(2) . . . . ?
U3 U5 O15 Y1 97.8(12) 2_656 . . . ?
U3 U5 O16 Y1 -174(3) 2_656 . . 1_455 ?
U4 U4 O11 U2 117.9(5) 2_767 . . . ?
U4 U4 O14 Y1 153(2) 2_767 . . . ?
U4 U5 O15 Y1 -38.3(11) . . . . ?
U4 U5 O16 Y1 -37(3) . . . 1_455 ?
U5 U4 O11 U2 -107.8(5) . . . . ?
U5 U4 O14 Y1 19(2) . . . . ?
U6 U5 O15 Y1 31.0(11) . . . . ?
U6 U5 O16 Y1 -106(3) . . . 1_455 ?
Y1 U4 O11 U2 -77.8(18) . . . . ?
O1 U4 O11 U2 -136.8(6) 2_667 . . . ?
O1 U4 O14 Y1 47(2) 2_667 . . . ?
O1 U5 O15 Y1 -69.6(12) 2_667 . . . ?
O1 U5 O16 Y1 -5(3) 2_667 . . 1_455 ?
O4 U5 O15 Y1 130.4(12) 1_545 . . . ?
O4 U5 O16 Y1 155(3) 1_545 . . 1_455 ?
O10 U4 O11 U2 4.8(5) . . . . ?
O10 U4 O14 Y1 -94(2) . . . . ?
O12 U4 O11 U2 153.3(6) 2_767 . . . ?
O12 U4 O11 U2 82.9(6) . . . . ?
O12 U4 O14 Y1 117(2) 2_767 . . . ?
O12 U4 O14 Y1 -173(2) . . . . ?
O13 U4 O11 U2 -70.8(6) . . . . ?
O13 U4 O14 Y1 -18(2) . . . . ?
O13 U5 O15 Y1 -3.2(12) . . . . ?
O13 U5 O16 Y1 -71(3) . . . 1_455 ?
O17 U5 O15 Y1 -149.4(14) . . . . ?
O17 U5 O15 Y1 -151.8(14) 2_657 . . . ?
O17 U5 O16 Y1 75(3) . . . 1_455 ?
O17 U5 O16 Y1 77(3) 2_657 . . 1_455 ?
O18 U5 O15 Y1 64.3(12) . . . . ?
O18 U5 O16 Y1 -139(3) . . . 1_455 ?

_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 .      0.919 Why?  
RESPONSE: The alert arises due to the one-circle goniometor setup on the MX2 
beamline at the Australian Synchrotron.
;
_vrf_PLAT971_p-1                 
;
PROBLEM: Check Calcd Resid. Dens.  0.70Ang From U4              4.15 eA-3  
RESPONSE: The alert arises due to U atom as a strong X-ray absorber.
;
_vrf_PLAT972_p-1                 
;
PROBLEM: Check Calcd Resid. Dens.  0.74Ang From U2             -4.00 eA-3  
RESPONSE: The alert arises due to U atom as a strong X-ray absorber.
;
_vrf_PLAT973_p-1                 
;
PROBLEM: Check Calcd Positive Resid. Density on        U3       3.20 eA-3  
RESPONSE: The alert arises due to U atom as a strong X-ray absorber.
;
_vrf_PLAT975_p-1                 
;
PROBLEM: Check Calcd Resid. Dens.  0.73Ang From O15     .       2.10 eA-3  
RESPONSE: The alert arises due to U atom as a strong X-ray absorber.
;
_vrf_PLAT911_p-1                 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.594        254 Report
RESPONSE: The alert arises due to U atom as a strong X-ray absorber.
;
# 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_p-1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2192944'
loop_
_audit_author_name
_audit_author_address
'Yingjie Zhang'
;Australian Nuclear Science and Technology Organisation
Australia
;
_audit_update_record             
;
2022-08-07 deposited with the CCDC.	2022-09-29 downloaded from the CCDC.
;
_audit_creation_date             2022-08-02
_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         'Er O22.5 U5.5'
_chemical_formula_sum            'Er O22.50 U5.50'
_chemical_formula_weight         1836.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Er Er -0.2586 4.9576 '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                   8.1060(16)
_cell_length_b                   11.435(2)
_cell_length_c                   11.582(2)
_cell_angle_alpha                111.33(3)
_cell_angle_beta                 102.97(3)
_cell_angle_gamma                106.48(3)
_cell_volume                     892.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      2.030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    54.500
_exptl_absorpt_correction_T_max  0.4344
_exptl_absorpt_correction_T_min  0.1810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.2142 before and 0.0882 after correction.
The Ratio of minimum to maximum transmission is 0.4167.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    6.837
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.004
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_unetI/netI     0.0897
_diffrn_reflns_Laue_measured_fraction_full 0.934
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9898
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.030
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_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     0.71095
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2456
_reflns_number_total             2934
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'BlueIce (McPhillips, et al., 2002)'
_computing_data_collection       'XDS (Kabsch, 1993)'
_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         7.593
_refine_diff_density_min         -7.009
_refine_diff_density_rms         1.374
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         2934
_refine_ls_number_restraints     409
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0914
_refine_ls_restrained_S_all      1.000
_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)+(0.1840P)²+198.1085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2623
_refine_ls_wR_factor_ref         0.2870
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(O7) = Uanis(O17) = Uanis(O18) = Uanis(O12) = Uanis(O17) =
Uanis(O20) = Uanis(O23)
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: O17(0.5)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.7858(2) 0.83490(17) 0.16199(15) 0.0171(5) Uani 1 1 d . . . . .
U2 U 0.5328(2) 0.98766(17) 0.67168(17) 0.0216(5) Uani 1 1 d . . . . .
U3 U 0.8034(2) 0.85427(16) 0.48626(16) 0.0147(5) Uani 1 1 d . . . . .
U4 U 0.7923(2) 0.85988(16) 0.85670(16) 0.0149(5) Uani 1 1 d . . . . .
U5 U 0.5086(2) 0.49584(15) 0.19344(16) 0.0165(5) Uani 1 1 d . . . . .
U6 U 0.500000 0.500000 0.500000 0.0177(6) Uani 1 2 d S . P . .
Er1 Er 1.0100(3) 0.5774(2) 0.7716(2) 0.0290(6) Uani 1 1 d . . . . .
O1 O 0.625(4) 0.740(3) -0.051(3) 0.022(6) Uani 1 1 d . . . . .
O2 O 0.960(4) 0.941(3) 0.370(3) 0.023(5) Uani 1 1 d . . . . .
O3 O 0.906(4) 0.718(3) 0.126(3) 0.027(3) Uani 1 1 d . . . . .
O4 O 0.657(4) 0.726(3) 0.259(3) 0.023(5) Uani 1 1 d . . . . .
O5 O 0.648(6) 0.946(4) 0.199(4) 0.039(8) Uani 1 1 d . . . . .
O6 O 0.698(5) 1.156(3) 0.765(4) 0.027(6) Uani 1 1 d . . . . .
O7 O 0.365(4) 0.823(3) 0.581(3) 0.027(3) Uani 1 1 d . . . . .
O8 O 0.629(4) 0.942(3) 0.472(3) 0.026(5) Uani 1 1 d . . . . .
O9 O 0.969(4) 0.775(4) 0.515(3) 0.030(6) Uani 1 1 d . . . . .
O10 O 0.742(4) 0.888(3) 0.672(3) 0.021(4) Uani 1 1 d . . . . .
O11 O 0.639(4) 0.959(3) 0.870(3) 0.022(5) Uani 1 1 d . . . . .
O12 O 1.059(4) 1.043(3) 0.918(3) 0.027(3) Uani 1 1 d . . . . .
O13 O 0.552(4) 0.643(3) 0.692(3) 0.028(6) Uani 1 1 d . . . . .
O14 O 0.928(5) 0.754(4) 0.827(4) 0.030(6) Uani 1 1 d . . . . .
O15 O 0.277(4) 0.497(3) 0.173(3) 0.021(6) Uani 1 1 d . . . . .
O16 O 0.737(4) 0.487(3) 0.222(3) 0.024(6) Uani 1 1 d . . . . .
O17 O 0.449(7) 0.503(7) -0.015(7) 0.027(3) Uani 0.5 1 d . . P . .
O18 O 0.593(4) 0.632(3) 0.425(3) 0.027(3) Uani 1 1 d . . . . .
O19 O 0.773(5) 0.506(4) 0.568(4) 0.037(6) Uani 1 1 d . . . . .
O20 O 1.134(4) 0.654(4) 0.637(3) 0.027(3) Uani 1 1 d . . . . .
O21 O 1.298(5) 0.781(4) 0.901(4) 0.042(7) Uani 1 1 d . . . . .
O22 O 1.117(5) 0.598(4) 0.988(4) 0.039(8) Uani 1 1 d . . . . .
O23 O 0.894(4) 0.348(3) 0.689(3) 0.027(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 U3 3.648(2) . ?
U1 U4 3.660(2) 1_554 ?
U1 U5 4.082(2) . ?
U1 U5 4.011(3) 2_665 ?
U1 O1 2.18(3) . ?
U1 O2 2.15(3) . ?
U1 O3 1.85(3) . ?
U1 O4 2.17(3) . ?
U1 O5 1.92(4) . ?
U1 O12 2.21(3) 2_776 ?
U2 U2 4.016(3) 2_676 ?
U2 U3 3.658(2) . ?
U2 U4 3.626(3) . ?
U2 O5 2.40(3) 2_676 ?
U2 O6 1.74(3) . ?
U2 O7 1.72(3) . ?
U2 O8 2.39(3) 2_676 ?
U2 O8 2.53(3) . ?
U2 O10 2.29(3) . ?
U2 O11 2.43(3) . ?
U3 U3 3.756(3) 2_776 ?
U3 U5 3.834(3) . ?
U3 O2 2.26(3) 2_776 ?
U3 O2 2.33(3) . ?
U3 O4 2.30(3) . ?
U3 O8 1.97(3) . ?
U3 O9 1.86(4) . ?
U3 O10 2.24(3) . ?
U3 O18 2.36(3) . ?
U4 U4 3.707(4) 2_777 ?
U4 U5 3.853(3) 2_666 ?
U4 Er1 4.027(3) . ?
U4 O1 2.36(3) 1_556 ?
U4 O10 2.24(3) . ?
U4 O11 1.90(3) . ?
U4 O12 2.28(3) . ?
U4 O12 2.28(3) 2_777 ?
U4 O13 2.40(3) . ?
U4 O14 1.85(3) . ?
U5 U6 3.5502(17) . ?
U5 O1 2.34(3) 2_665 ?
U5 O4 2.30(3) . ?
U5 O13 2.43(3) 2_666 ?
U5 O15 1.84(3) . ?
U5 O16 1.84(3) . ?
U5 O17 2.17(7) 2_665 ?
U5 O17 2.39(7) . ?
U5 O18 2.37(3) . ?
U6 O13 2.08(4) 2_666 ?
U6 O13 2.08(4) . ?
U6 O18 2.05(3) . ?
U6 O18 2.05(3) 2_666 ?
U6 O19 2.14(4) 2_666 ?
U6 O19 2.14(4) . ?
Er1 O14 2.22(3) . ?
Er1 O15 2.55(3) 2_666 ?
Er1 O16 2.37(3) 2_766 ?
Er1 O19 2.37(4) . ?
Er1 O20 2.33(3) . ?
Er1 O21 2.44(4) . ?
Er1 O22 2.36(4) . ?
Er1 O23 2.25(3) . ?
O17 O17 0.86(11) 2_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
U3 U1 U4 173.22(6) . 1_554 ?
U3 U1 U5 59.15(5) . . ?
U3 U1 U5 126.45(6) . 2_665 ?
U4 U1 U5 60.10(5) 1_554 2_665 ?
U4 U1 U5 127.45(7) 1_554 . ?
U5 U1 U5 67.36(6) 2_665 . ?
O1 U1 U3 147.2(8) . . ?
O1 U1 U4 37.9(7) . 1_554 ?
O1 U1 U5 92.2(7) . . ?
O1 U1 U5 28.4(8) . 2_665 ?
O1 U1 O12 73.9(11) . 2_776 ?
O2 U1 U3 37.3(7) . . ?
O2 U1 U4 137.6(7) . 1_554 ?
O2 U1 U5 154.8(8) . 2_665 ?
O2 U1 U5 92.3(8) . . ?
O2 U1 O1 175.4(10) . . ?
O2 U1 O4 72.9(11) . . ?
O2 U1 O12 101.6(12) . 2_776 ?
O3 U1 U3 95.7(10) . . ?
O3 U1 U4 88.5(10) . 1_554 ?
O3 U1 U5 71.7(9) . . ?
O3 U1 U5 68.8(10) . 2_665 ?
O3 U1 O1 89.0(14) . . ?
O3 U1 O2 91.3(14) . . ?
O3 U1 O4 87.9(13) . . ?
O3 U1 O5 176.0(15) . . ?
O3 U1 O12 91.1(13) . 2_776 ?
O4 U1 U3 36.6(8) . . ?
O4 U1 U4 149.4(8) . 1_554 ?
O4 U1 U5 90.4(9) . 2_665 ?
O4 U1 U5 24.8(8) . . ?
O4 U1 O1 111.7(11) . . ?
O4 U1 O12 174.4(12) . 2_776 ?
O5 U1 U3 82.6(10) . . ?
O5 U1 U4 93.5(10) . 1_554 ?
O5 U1 U5 104.4(12) . . ?
O5 U1 U5 109.3(12) . 2_665 ?
O5 U1 O1 90.5(14) . . ?
O5 U1 O2 89.5(14) . . ?
O5 U1 O4 88.6(14) . . ?
O5 U1 O12 92.6(15) . 2_776 ?
O12 U1 U3 138.2(9) 2_776 . ?
O12 U1 U4 36.0(9) 2_776 1_554 ?
O12 U1 U5 94.4(9) 2_776 2_665 ?
O12 U1 U5 158.2(9) 2_776 . ?
U3 U2 U2 64.81(5) . 2_676 ?
U4 U2 U2 136.96(8) . 2_676 ?
U4 U2 U3 72.15(5) . . ?
O5 U2 U2 120.8(9) 2_676 2_676 ?
O5 U2 U3 173.2(9) 2_676 . ?
O5 U2 U4 102.1(9) 2_676 . ?
O5 U2 O8 154.8(12) 2_676 . ?
O5 U2 O11 73.9(12) 2_676 . ?
O6 U2 U2 92.3(11) . 2_676 ?
O6 U2 U3 96.5(11) . . ?
O6 U2 U4 93.3(11) . . ?
O6 U2 O5 87.4(15) . 2_676 ?
O6 U2 O8 94.6(13) . . ?
O6 U2 O8 89.0(14) . 2_676 ?
O6 U2 O10 95.4(14) . . ?
O6 U2 O11 86.2(13) . . ?
O7 U2 U2 88.0(11) . 2_676 ?
O7 U2 U3 85.2(11) . . ?
O7 U2 U4 87.7(12) . . ?
O7 U2 O5 90.9(15) . 2_676 ?
O7 U2 O6 178.2(16) . . ?
O7 U2 O8 86.6(13) . . ?
O7 U2 O8 90.2(14) . 2_676 ?
O7 U2 O10 86.3(14) . . ?
O7 U2 O11 94.0(14) . . ?
O8 U2 U2 36.4(8) 2_676 2_676 ?
O8 U2 U2 34.2(8) . 2_676 ?
O8 U2 U3 30.7(8) . . ?
O8 U2 U3 101.2(8) 2_676 . ?
O8 U2 U4 173.2(8) 2_676 . ?
O8 U2 U4 102.8(8) . . ?
O8 U2 O5 84.4(12) 2_676 2_676 ?
O8 U2 O8 70.5(13) 2_676 . ?
O8 U2 O11 157.9(10) 2_676 . ?
O10 U2 U2 100.5(8) . 2_676 ?
O10 U2 U3 35.7(8) . . ?
O10 U2 U4 36.5(8) . . ?
O10 U2 O5 138.6(12) . 2_676 ?
O10 U2 O8 136.9(11) . 2_676 ?
O10 U2 O8 66.3(11) . . ?
O10 U2 O11 65.1(11) . . ?
O11 U2 U2 165.2(7) . 2_676 ?
O11 U2 U3 100.7(7) . . ?
O11 U2 U4 28.9(7) . . ?
O11 U2 O8 131.3(11) . . ?
U1 U3 U2 125.19(6) . . ?
U1 U3 U3 67.60(7) . 2_776 ?
U1 U3 U5 66.07(5) . . ?
U2 U3 U3 109.95(7) . 2_776 ?
U2 U3 U5 111.96(6) . . ?
U3 U3 U5 129.73(7) 2_776 . ?
O2 U3 U1 102.9(8) 2_776 . ?
O2 U3 U1 34.0(8) . . ?
O2 U3 U2 85.1(8) 2_776 . ?
O2 U3 U2 129.2(8) . . ?
O2 U3 U3 35.8(7) 2_776 2_776 ?
O2 U3 U3 34.5(8) . 2_776 ?
O2 U3 U5 95.9(8) . . ?
O2 U3 U5 162.8(7) 2_776 . ?
O2 U3 O2 70.3(13) 2_776 . ?
O2 U3 O4 137.0(11) 2_776 . ?
O2 U3 O18 131.5(11) . . ?
O2 U3 O18 154.1(11) 2_776 . ?
O4 U3 U1 34.1(7) . . ?
O4 U3 U2 116.9(8) . . ?
O4 U3 U3 101.6(7) . 2_776 ?
O4 U3 U5 33.6(8) . . ?
O4 U3 O2 67.3(11) . . ?
O4 U3 O18 67.9(11) . . ?
O8 U3 U1 84.3(9) . . ?
O8 U3 U2 41.0(9) . . ?
O8 U3 U3 93.8(9) . 2_776 ?
O8 U3 U5 100.0(9) . . ?
O8 U3 O2 91.5(13) . 2_776 ?
O8 U3 O2 94.6(12) . . ?
O8 U3 O4 85.1(12) . . ?
O8 U3 O10 77.7(12) . . ?
O8 U3 O18 99.1(12) . . ?
O9 U3 U1 100.7(10) . . ?
O9 U3 U2 134.1(10) . . ?
O9 U3 U3 87.7(10) . 2_776 ?
O9 U3 U5 82.7(11) . . ?
O9 U3 O2 89.3(13) . . ?
O9 U3 O2 86.8(13) . 2_776 ?
O9 U3 O4 99.4(13) . . ?
O9 U3 O8 175.0(14) . . ?
O9 U3 O10 97.4(13) . . ?
O9 U3 O18 80.5(13) . . ?
O10 U3 U1 161.8(8) . . ?
O10 U3 U2 36.7(8) . . ?
O10 U3 U3 115.6(8) . 2_776 ?
O10 U3 U5 114.5(8) . . ?
O10 U3 O2 80.2(11) . 2_776 ?
O10 U3 O2 149.4(11) . . ?
O10 U3 O4 139.6(11) . . ?
O10 U3 O18 79.1(11) . . ?
O18 U3 U1 101.7(8) . . ?
O18 U3 U2 87.6(8) . . ?
O18 U3 U3 162.4(8) . 2_776 ?
O18 U3 U5 36.0(8) . . ?
U1 U4 U4 70.39(6) 1_556 2_777 ?
U1 U4 U5 64.46(6) 1_556 2_666 ?
U1 U4 Er1 89.69(6) 1_556 . ?
U2 U4 U1 129.77(6) . 1_556 ?
U2 U4 U4 112.18(7) . 2_777 ?
U2 U4 U5 112.27(6) . 2_666 ?
U2 U4 Er1 136.48(6) . . ?
U4 U4 U5 130.23(8) 2_777 2_666 ?
U4 U4 Er1 96.62(7) 2_777 . ?
U5 U4 Er1 64.18(5) 2_666 . ?
O1 U4 U1 34.7(8) 1_556 1_556 ?
O1 U4 U2 114.2(8) 1_556 . ?
O1 U4 U4 105.0(8) 1_556 2_777 ?
O1 U4 U5 34.6(7) 1_556 2_666 ?
O1 U4 Er1 87.1(8) 1_556 . ?
O1 U4 O13 67.1(11) 1_556 . ?
O10 U4 U1 167.0(8) . 1_556 ?
O10 U4 U2 37.4(8) . . ?
O10 U4 U4 113.7(8) . 2_777 ?
O10 U4 U5 115.0(8) . 2_666 ?
O10 U4 Er1 101.7(8) . . ?
O10 U4 O1 138.7(11) . 1_556 ?
O10 U4 O12 147.5(12) . 2_777 ?
O10 U4 O12 79.0(11) . . ?
O10 U4 O13 77.7(11) . . ?
O11 U4 U1 92.3(9) . 1_556 ?
O11 U4 U2 38.1(9) . . ?
O11 U4 U4 96.0(10) . 2_777 ?
O11 U4 U5 105.4(9) . 2_666 ?
O11 U4 Er1 167.2(10) . . ?
O11 U4 O1 87.3(12) . 1_556 ?
O11 U4 O10 75.2(12) . . ?
O11 U4 O12 95.6(13) . . ?
O11 U4 O12 94.1(13) . 2_777 ?
O11 U4 O13 95.9(13) . . ?
O12 U4 U1 106.1(8) . 1_556 ?
O12 U4 U1 34.7(8) 2_777 1_556 ?
O12 U4 U2 90.1(9) . . ?
O12 U4 U2 127.7(9) 2_777 . ?
O12 U4 U4 35.7(8) . 2_777 ?
O12 U4 U4 35.7(8) 2_777 2_777 ?
O12 U4 U5 97.4(8) 2_777 2_666 ?
O12 U4 U5 157.0(9) . 2_666 ?
O12 U4 Er1 96.0(9) . . ?
O12 U4 Er1 94.7(9) 2_777 . ?
O12 U4 O1 140.7(12) . 1_556 ?
O12 U4 O1 69.3(11) 2_777 1_556 ?
O12 U4 O12 71.5(13) 2_777 . ?
O12 U4 O13 134.6(11) 2_777 . ?
O12 U4 O13 150.4(12) . . ?
O13 U4 U1 100.6(7) . 1_556 ?
O13 U4 U2 82.4(8) . . ?
O13 U4 U4 165.4(8) . 2_777 ?
O13 U4 U5 37.4(7) . 2_666 ?
O13 U4 Er1 71.3(8) . . ?
O14 U4 U1 91.8(11) . 1_556 ?
O14 U4 U2 137.2(12) . . ?
O14 U4 U4 88.8(12) . 2_777 ?
O14 U4 U5 73.2(10) . 2_666 ?
O14 U4 Er1 9.3(11) . . ?
O14 U4 O1 94.0(13) . 1_556 ?
O14 U4 O10 100.4(14) . . ?
O14 U4 O11 174.5(15) . . ?
O14 U4 O12 91.4(15) . 2_777 ?
O14 U4 O12 86.7(14) . . ?
O14 U4 O13 79.7(15) . . ?
U3 U5 U1 167.21(6) . 2_665 ?
U3 U5 U4 137.10(6) . 2_666 ?
U4 U5 U1 55.43(5) 2_666 2_665 ?
U6 U5 U1 123.59(5) . 2_665 ?
U6 U5 U3 68.84(5) . . ?
U6 U5 U4 68.26(5) . 2_666 ?
O1 U5 U1 26.4(8) 2_665 2_665 ?
O1 U5 U3 164.8(8) 2_665 . ?
O1 U5 U4 34.9(7) 2_665 2_666 ?
O1 U5 U6 101.2(7) 2_665 . ?
O1 U5 O13 66.8(11) 2_665 2_666 ?
O1 U5 O17 81.2(18) 2_665 . ?
O1 U5 O18 134.6(11) 2_665 . ?
O4 U5 U1 133.6(8) . 2_665 ?
O4 U5 U3 33.6(8) . . ?
O4 U5 U4 166.5(8) . 2_666 ?
O4 U5 U6 101.3(8) . . ?
O4 U5 O1 157.3(10) . 2_665 ?
O4 U5 O13 135.2(12) . 2_666 ?
O4 U5 O17 77.7(18) . . ?
O4 U5 O18 67.7(11) . . ?
O13 U5 U1 91.1(8) 2_666 2_665 ?
O13 U5 U3 101.7(8) 2_666 . ?
O13 U5 U4 36.7(8) 2_666 2_666 ?
O13 U5 U6 34.8(8) 2_666 . ?
O15 U5 U1 80.4(10) . 2_665 ?
O15 U5 U3 99.6(10) . . ?
O15 U5 U4 75.3(9) . 2_666 ?
O15 U5 U6 82.9(10) . . ?
O15 U5 O1 90.2(13) . 2_665 ?
O15 U5 O4 95.5(12) . . ?
O15 U5 O13 88.2(13) . 2_666 ?
O15 U5 O16 175.0(14) . . ?
O15 U5 O17 83.5(17) . . ?
O15 U5 O17 104.5(18) . 2_665 ?
O15 U5 O18 87.1(13) . . ?
O16 U5 U1 100.1(11) . 2_665 ?
O16 U5 U3 81.1(10) . . ?
O16 U5 U4 100.8(10) . 2_666 ?
O16 U5 U6 92.8(10) . . ?
O16 U5 O1 88.2(13) . 2_665 ?
O16 U5 O4 87.8(13) . . ?
O16 U5 O13 86.9(13) . 2_666 ?
O16 U5 O17 100.9(17) . . ?
O16 U5 O17 79.8(18) . 2_665 ?
O16 U5 O18 90.7(13) . . ?
O17 U5 U1 56.0(17) . 2_665 ?
O17 U5 U1 59.6(18) 2_665 2_665 ?
O17 U5 U3 111.3(17) . . ?
O17 U5 U3 108.5(18) 2_665 . ?
O17 U5 U4 114.0(18) 2_665 2_666 ?
O17 U5 U4 110.4(16) . 2_666 ?
O17 U5 U6 172.5(15) 2_665 . ?
O17 U5 U6 166.2(14) . . ?
O17 U5 O1 80(2) 2_665 2_665 ?
O17 U5 O4 77(2) 2_665 . ?
O17 U5 O13 144(2) 2_665 2_666 ?
O17 U5 O13 146.9(18) . 2_666 ?
O17 U5 O17 21(3) 2_665 . ?
O17 U5 O18 144.3(19) 2_665 . ?
O18 U5 U1 155.9(7) . 2_665 ?
O18 U5 U3 35.8(7) . . ?
O18 U5 U4 101.5(8) . 2_666 ?
O18 U5 U6 33.5(8) . . ?
O18 U5 O13 67.8(12) . 2_666 ?
O18 U5 O17 143.0(19) . . ?
U5 U6 U5 180.0 2_666 . ?
O13 U6 U5 41.8(8) 2_666 . ?
O13 U6 U5 138.2(8) 2_666 2_666 ?
O13 U6 U5 41.8(8) . 2_666 ?
O13 U6 U5 138.2(8) . . ?
O13 U6 O13 180.0 . 2_666 ?
O13 U6 O19 89.4(15) . . ?
O13 U6 O19 90.6(14) . 2_666 ?
O13 U6 O19 89.4(15) 2_666 2_666 ?
O13 U6 O19 90.6(14) 2_666 . ?
O18 U6 U5 140.2(10) 2_666 . ?
O18 U6 U5 39.8(10) 2_666 2_666 ?
O18 U6 U5 39.8(10) . . ?
O18 U6 U5 140.2(10) . 2_666 ?
O18 U6 O13 81.0(13) . 2_666 ?
O18 U6 O13 81.0(13) 2_666 . ?
O18 U6 O13 99.0(13) . . ?
O18 U6 O13 99.0(13) 2_666 2_666 ?
O18 U6 O18 180.0(19) 2_666 . ?
O18 U6 O19 90.2(13) 2_666 . ?
O18 U6 O19 90.2(13) . 2_666 ?
O18 U6 O19 89.8(13) 2_666 2_666 ?
O18 U6 O19 89.8(13) . . ?
O19 U6 U5 84.3(10) 2_666 . ?
O19 U6 U5 95.7(10) 2_666 2_666 ?
O19 U6 U5 84.3(10) . 2_666 ?
O19 U6 U5 95.7(10) . . ?
O19 U6 O19 180(2) 2_666 . ?
O14 Er1 U4 7.7(9) . . ?
O14 Er1 O15 73.8(11) . 2_666 ?
O14 Er1 O16 144.6(12) . 2_766 ?
O14 Er1 O19 80.0(14) . . ?
O14 Er1 O20 87.3(13) . . ?
O14 Er1 O21 74.4(13) . . ?
O14 Er1 O22 96.5(14) . . ?
O14 Er1 O23 142.0(12) . . ?
O15 Er1 U4 66.8(7) 2_666 . ?
O16 Er1 U4 152.2(8) 2_766 . ?
O16 Er1 O15 133.8(10) 2_766 2_666 ?
O16 Er1 O19 121.6(13) 2_766 . ?
O16 Er1 O21 70.4(12) 2_766 . ?
O19 Er1 U4 75.8(10) . . ?
O19 Er1 O15 78.9(11) . 2_666 ?
O19 Er1 O21 131.1(14) . . ?
O20 Er1 U4 91.9(9) . . ?
O20 Er1 O15 146.0(11) . 2_666 ?
O20 Er1 O16 76.5(12) . 2_766 ?
O20 Er1 O19 70.0(11) . . ?
O20 Er1 O21 67.9(14) . . ?
O20 Er1 O22 137.4(13) . . ?
O21 Er1 U4 81.9(9) . . ?
O21 Er1 O15 130.0(12) . 2_666 ?
O22 Er1 U4 97.3(9) . . ?
O22 Er1 O15 74.1(13) . 2_666 ?
O22 Er1 O16 76.2(12) . 2_766 ?
O22 Er1 O19 152.6(13) . . ?
O22 Er1 O21 72.4(15) . . ?
O23 Er1 U4 134.3(8) . . ?
O23 Er1 O15 71.8(10) . 2_666 ?
O23 Er1 O16 73.2(11) . 2_766 ?
O23 Er1 O19 78.1(13) . . ?
O23 Er1 O20 113.2(12) . . ?
O23 Er1 O21 142.1(13) . . ?
O23 Er1 O22 89.2(13) . . ?
U1 O1 U4 107.5(12) . 1_554 ?
U1 O1 U5 125.1(14) . 2_665 ?
U5 O1 U4 110.4(12) 2_665 1_554 ?
U1 O2 U3 138.0(14) . 2_776 ?
U1 O2 U3 108.7(13) . . ?
U3 O2 U3 109.7(13) 2_776 . ?
U1 O4 U3 109.3(13) . . ?
U1 O4 U5 132.0(15) . . ?
U5 O4 U3 112.8(13) . . ?
U1 O5 U2 143.8(19) . 2_676 ?
U2 O8 U2 109.5(13) 2_676 . ?
U3 O8 U2 108.3(14) . . ?
U3 O8 U2 142.1(16) . 2_676 ?
U3 O10 U2 107.7(13) . . ?
U3 O10 U4 146.2(15) . . ?
U4 O10 U2 106.1(12) . . ?
U4 O11 U2 113.0(14) . . ?
U1 O12 U4 109.3(13) 2_776 2_777 ?
U1 O12 U4 142.1(16) 2_776 . ?
U4 O12 U4 108.5(13) 2_777 . ?
U4 O13 U5 105.9(12) . 2_666 ?
U6 O13 U4 136.6(15) . . ?
U6 O13 U5 103.5(13) . 2_666 ?
U4 O14 Er1 163.0(19) . . ?
U5 O15 Er1 144.9(16) . 2_666 ?
U5 O16 Er1 167.2(18) . 2_766 ?
U5 O17 U5 159(3) 2_665 . ?
O17 O17 U5 65(9) 2_665 . ?
O17 O17 U5 94(9) 2_665 2_665 ?
U3 O18 U5 108.3(12) . . ?
U6 O18 U3 143.0(17) . . ?
U6 O18 U5 106.7(14) . . ?
U6 O19 Er1 138.6(19) . . ?

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 U4 O14 Er1 77(7) 1_556 . . . ?
U1 U5 O15 Er1 95(3) 2_665 . . 2_666 ?
U1 U5 O16 Er1 -27(8) 2_665 . . 2_766 ?
U2 U4 O14 Er1 -91(7) . . . . ?
U3 U5 O15 Er1 -98(3) . . . 2_666 ?
U3 U5 O16 Er1 166(8) . . . 2_766 ?
U4 U4 O14 Er1 147(7) 2_777 . . . ?
U4 U5 O15 Er1 39(2) 2_666 . . 2_666 ?
U4 U5 O16 Er1 29(8) 2_666 . . 2_766 ?
U5 U4 O14 Er1 14(7) 2_666 . . . ?
U6 U5 O15 Er1 -31(3) . . . 2_666 ?
U6 U5 O16 Er1 98(8) . . . 2_766 ?
O1 U4 O14 Er1 42(7) 1_556 . . . ?
O1 U5 O15 Er1 71(3) 2_665 . . 2_666 ?
O1 U5 O16 Er1 -3(8) 2_665 . . 2_766 ?
O4 U5 O15 Er1 -131(3) . . . 2_666 ?
O4 U5 O16 Er1 -161(8) . . . 2_766 ?
O10 U4 O14 Er1 -99(7) . . . . ?
O12 U4 O14 Er1 -177(7) . . . . ?
O12 U4 O14 Er1 112(7) 2_777 . . . ?
O13 U4 O14 Er1 -24(7) . . . . ?
O13 U5 O15 Er1 4(3) 2_666 . . 2_666 ?
O13 U5 O16 Er1 64(8) 2_666 . . 2_766 ?
O17 U5 O15 Er1 152(3) . . . 2_666 ?
O17 U5 O15 Er1 150(3) 2_665 . . 2_666 ?
O17 U5 O16 Er1 -83(8) 2_665 . . 2_766 ?
O17 U5 O16 Er1 -84(8) . . . 2_766 ?
O18 U5 O15 Er1 -64(3) . . . 2_666 ?
O18 U5 O16 Er1 131(8) . . . 2_766 ?

_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 .      0.934 Why?  
RESPONSE: The alert arises due to the one circle goniometor setup for data 
collection at the Australian Synchrotron.
;
_vrf_PLAT971_p-1                 
;
PROBLEM: Check Calcd Resid. Dens.  0.22Ang From U4              8.84 eA-3  
RESPONSE: Due to U as a strong X-ray absorber and ineffective absorption 
corrections as a result of one circle data collection.

;
_vrf_PLAT972_p-1                 
;
PROBLEM: Check Calcd Resid. Dens.  0.88Ang From U3             -7.30 eA-3  
RESPONSE: Due to U as a strong X-ray absorber and ineffective absorption 
corrections as a result of one circle data collection.
;
_vrf_PLAT973_p-1                 
;
PROBLEM: Check Calcd Positive Resid. Density on        U3       8.09 eA-3  
RESPONSE: Due to U as a strong X-ray absorber and ineffective absorption 
corrections as a result of one circle data collection.
;
_vrf_PLAT976_p-1                 
;
PROBLEM: Check Calcd Resid. Dens.  0.93Ang From O1      .      -4.20 eA-3  
RESPONSE: Due to U as a strong X-ray absorber and ineffective absorption 
corrections as a result of one circle data collection.
;
_vrf_PLAT911_p-1                 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.594        208 Report
RESPONSE: The alert arises due to the one circle goniometor setup for data 
collection at the Australian Synchrotron.
;
# end Validation Reply Form
