# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_Rb4NaU3O11F
_database_code_depnum_ccdc_archive 'CCDC 1882200'
loop_
_audit_author_name
_audit_author_address
'Christian Juillerat'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2019-08-01 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;
_audit_creation_date             2018-10-03
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        Rb4NaU3O11-xFx
_chemical_formula_moiety         '1(Na1 O12.53 Rb4 U3)'
_chemical_formula_sum            'F4.46 Na O7.54 Rb4 U3'
_chemical_formula_weight         1284.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Rb Rb -0.9393 2.9676 '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      cubic
_space_group_IT_number           229
_space_group_name_H-M_alt        'I m -3 m'
_space_group_name_Hall           '-I 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -z+1/2, y+1/2'
'x+1/2, -y+1/2, -z+1/2'
'x+1/2, z+1/2, -y+1/2'
'z+1/2, y+1/2, -x+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-z+1/2, y+1/2, x+1/2'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-y+1/2, z+1/2, -x+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, y+1/2, z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'x+1/2, -y+1/2, z+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-z+1/2, x+1/2, y+1/2'
'y+1/2, -z+1/2, x+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, z+1/2, x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'

_cell_length_a                   8.7472(3)
_cell_length_b                   8.7472(3)
_cell_length_c                   8.7472(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     669.28(7)
_cell_formula_units_Z            1.99968
_cell_measurement_reflns_used    3764
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      36.27
_cell_measurement_theta_min      3.29
_shelx_estimated_absorpt_T_max   0.430
_shelx_estimated_absorpt_T_min   0.106
_exptl_absorpt_coefficient_mu    50.768
_exptl_absorpt_correction_T_max  0.4977
_exptl_absorpt_correction_T_min  0.2231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1689 before and 0.0590 after correction.
The Ratio of minimum to maximum transmission is 0.4483.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    6.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1071
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2831
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.265
_diffrn_reflns_theta_min         3.294
_diffrn_ambient_temperature      302.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                191
_reflns_number_total             191
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.00172(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0081
_refine_ls_R_factor_gt           0.0081
_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)+(0.0128P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0231
_refine_ls_wR_factor_ref         0.0231
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_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 0.500000 0.500000 0.000000 0.00767(6) Uani 1 16 d S T P . .
Rb1 Rb 0.250000 0.750000 -0.250000 0.01592(12) Uani 1 12 d S T P . .
Na1 Na 0.500000 0.500000 0.500000 0.0183(9) Uani 1 48 d S T P . .
O1 O 0.500000 0.500000 0.2181(4) 0.0216(7) Uani 1.088(12) 8 d S T P . .
O2 O 0.500000 0.750000 0.000000 0.0169(5) Uani 1 8 d S T 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 Rb1 3.78765(13) 2_655 ?
U1 Rb1 3.78765(13) . ?
U1 Rb1 3.78765(13) 25_545 ?
U1 Rb1 3.78765(13) 3_665 ?
U1 Rb1 3.78765(13) 27_565 ?
U1 Rb1 3.78765(13) 26_655 ?
U1 O1 1.907(3) . ?
U1 O1 1.907(3) 49_665 ?
U1 O2 2.18680(8) 2_655 ?
U1 O2 2.18680(8) . ?
U1 O2 2.18680(8) 50_565 ?
U1 O2 2.18680(8) 49_665 ?
Rb1 O1 3.1052(3) 25_454 ?
Rb1 O1 3.1052(3) 5_564 ?
Rb1 O1 3.1052(3) 77 ?
Rb1 O1 3.1052(3) 80_564 ?
Rb1 O1 3.1052(3) 8 ?
Rb1 O1 3.1052(3) 49_665 ?
Rb1 O2 3.09260(11) 5_564 ?
Rb1 O2 3.09260(11) 77 ?
Rb1 O2 3.09260(11) . ?
Rb1 O2 3.09260(11) 74_464 ?
Rb1 O2 3.09260(11) 73_564 ?
Rb1 O2 3.09260(11) 2_655 ?
Na1 O1 2.466(3) 56_665 ?
Na1 O1 2.466(3) 49_666 ?
Na1 O1 2.466(3) 5_565 ?
Na1 O1 2.466(3) 8_556 ?
Na1 O1 2.466(3) . ?
Na1 O1 2.466(3) 53_656 ?

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
Rb1 U1 Rb1 180.0 2_655 26_655 ?
Rb1 U1 Rb1 70.5 3_665 25_545 ?
Rb1 U1 Rb1 109.5 3_665 . ?
Rb1 U1 Rb1 70.5 2_655 3_665 ?
Rb1 U1 Rb1 70.5 2_655 . ?
Rb1 U1 Rb1 180.0 25_545 . ?
Rb1 U1 Rb1 70.5 26_655 25_545 ?
Rb1 U1 Rb1 109.5 2_655 27_565 ?
Rb1 U1 Rb1 109.5 27_565 25_545 ?
Rb1 U1 Rb1 70.529(1) 26_655 27_565 ?
Rb1 U1 Rb1 109.5 26_655 . ?
Rb1 U1 Rb1 180.0 3_665 27_565 ?
Rb1 U1 Rb1 70.5 27_565 . ?
Rb1 U1 Rb1 109.5 2_655 25_545 ?
Rb1 U1 Rb1 109.5 26_655 3_665 ?
O1 U1 Rb1 54.7 . 26_655 ?
O1 U1 Rb1 54.7 . 25_545 ?
O1 U1 Rb1 125.3 . . ?
O1 U1 Rb1 125.3 49_665 26_655 ?
O1 U1 Rb1 125.3 . 2_655 ?
O1 U1 Rb1 125.3 . 3_665 ?
O1 U1 Rb1 54.7 49_665 2_655 ?
O1 U1 Rb1 54.7 49_665 3_665 ?
O1 U1 Rb1 125.3 49_665 25_545 ?
O1 U1 Rb1 54.7 49_665 . ?
O1 U1 Rb1 54.7 . 27_565 ?
O1 U1 Rb1 125.3 49_665 27_565 ?
O1 U1 O1 180.0 . 49_665 ?
O1 U1 O2 90.0 . 2_655 ?
O1 U1 O2 90.0 49_665 49_665 ?
O1 U1 O2 90.0 49_665 2_655 ?
O1 U1 O2 90.0 49_665 50_565 ?
O1 U1 O2 90.0 . 49_665 ?
O1 U1 O2 90.0 . 50_565 ?
O1 U1 O2 90.0 49_665 . ?
O1 U1 O2 90.0 . . ?
O2 U1 Rb1 54.7 49_665 2_655 ?
O2 U1 Rb1 54.7 2_655 . ?
O2 U1 Rb1 125.3 2_655 26_655 ?
O2 U1 Rb1 54.7 50_565 3_665 ?
O2 U1 Rb1 125.3 . 2_655 ?
O2 U1 Rb1 125.3 . 3_665 ?
O2 U1 Rb1 54.7 . 27_565 ?
O2 U1 Rb1 125.3 2_655 3_665 ?
O2 U1 Rb1 54.7 2_655 27_565 ?
O2 U1 Rb1 54.7 49_665 3_665 ?
O2 U1 Rb1 125.3 49_665 27_565 ?
O2 U1 Rb1 54.7 50_565 25_545 ?
O2 U1 Rb1 125.3 50_565 27_565 ?
O2 U1 Rb1 125.3 . 25_545 ?
O2 U1 Rb1 54.7 . . ?
O2 U1 Rb1 125.3 2_655 25_545 ?
O2 U1 Rb1 125.3 49_665 . ?
O2 U1 Rb1 54.7 49_665 25_545 ?
O2 U1 Rb1 125.3 50_565 2_655 ?
O2 U1 Rb1 125.3 49_665 26_655 ?
O2 U1 Rb1 54.7 2_655 2_655 ?
O2 U1 Rb1 54.7 50_565 26_655 ?
O2 U1 Rb1 54.7 . 26_655 ?
O2 U1 Rb1 125.3 50_565 . ?
O2 U1 O2 180.0 50_565 2_655 ?
O2 U1 O2 90.0 50_565 . ?
O2 U1 O2 90.0 2_655 49_665 ?
O2 U1 O2 90.0 50_565 49_665 ?
O2 U1 O2 180.0 . 49_665 ?
O2 U1 O2 90.0 . 2_655 ?
O1 Rb1 O1 111.67(9) 80_564 5_564 ?
O1 Rb1 O1 111.67(9) 8 25_454 ?
O1 Rb1 O1 68.33(9) 5_564 49_665 ?
O1 Rb1 O1 180.00(11) 77 5_564 ?
O1 Rb1 O1 180.0 49_665 25_454 ?
O1 Rb1 O1 68.33(9) 8 49_665 ?
O1 Rb1 O1 68.33(9) 8 5_564 ?
O1 Rb1 O1 68.33(9) 77 25_454 ?
O1 Rb1 O1 111.67(9) 80_564 49_665 ?
O1 Rb1 O1 111.67(9) 5_564 25_454 ?
O1 Rb1 O1 111.67(9) 77 49_665 ?
O1 Rb1 O1 180.0 80_564 8 ?
O1 Rb1 O1 68.33(9) 80_564 25_454 ?
O1 Rb1 O1 68.33(9) 80_564 77 ?
O1 Rb1 O1 111.67(9) 8 77 ?
O2 Rb1 O1 90.0 . 77 ?
O2 Rb1 O1 90.0 5_564 49_665 ?
O2 Rb1 O1 90.0 77 25_454 ?
O2 Rb1 O1 90.0 73_564 77 ?
O2 Rb1 O1 55.83(5) 73_564 8 ?
O2 Rb1 O1 124.17(5) 74_464 77 ?
O2 Rb1 O1 55.83(5) 74_464 25_454 ?
O2 Rb1 O1 55.83(5) 2_655 77 ?
O2 Rb1 O1 124.17(5) 74_464 49_665 ?
O2 Rb1 O1 124.17(5) 73_564 80_564 ?
O2 Rb1 O1 90.0 2_655 8 ?
O2 Rb1 O1 90.0 74_464 80_564 ?
O2 Rb1 O1 124.17(5) . 25_454 ?
O2 Rb1 O1 90.0 2_655 80_564 ?
O2 Rb1 O1 55.83(5) 77 77 ?
O2 Rb1 O1 55.83(5) 5_564 5_564 ?
O2 Rb1 O1 124.17(5) 73_564 49_665 ?
O2 Rb1 O1 90.0 . 5_564 ?
O2 Rb1 O1 55.83(5) 2_655 49_665 ?
O2 Rb1 O1 90.0 73_564 5_564 ?
O2 Rb1 O1 90.0 74_464 8 ?
O2 Rb1 O1 55.83(5) 74_464 5_564 ?
O2 Rb1 O1 55.83(5) . 80_564 ?
O2 Rb1 O1 124.17(5) 2_655 5_564 ?
O2 Rb1 O1 90.0 5_564 25_454 ?
O2 Rb1 O1 55.83(5) 77 8 ?
O2 Rb1 O1 55.83(5) 73_564 25_454 ?
O2 Rb1 O1 124.17(5) 77 80_564 ?
O2 Rb1 O1 124.17(5) 2_655 25_454 ?
O2 Rb1 O1 55.83(5) 5_564 80_564 ?
O2 Rb1 O1 124.17(5) 5_564 77 ?
O2 Rb1 O1 90.0 77 49_665 ?
O2 Rb1 O1 124.17(5) 5_564 8 ?
O2 Rb1 O1 124.17(5) . 8 ?
O2 Rb1 O1 124.17(5) 77 5_564 ?
O2 Rb1 O1 55.83(5) . 49_665 ?
O2 Rb1 O2 180.0 . 73_564 ?
O2 Rb1 O2 120.0 73_564 2_655 ?
O2 Rb1 O2 60.0 5_564 . ?
O2 Rb1 O2 120.0 77 74_464 ?
O2 Rb1 O2 180.0 77 5_564 ?
O2 Rb1 O2 60.0 5_564 74_464 ?
O2 Rb1 O2 60.0 . 2_655 ?
O2 Rb1 O2 120.0 . 74_464 ?
O2 Rb1 O2 180.0 74_464 2_655 ?
O2 Rb1 O2 60.0 73_564 74_464 ?
O2 Rb1 O2 120.0 77 . ?
O2 Rb1 O2 60.0 77 2_655 ?
O2 Rb1 O2 120.0 5_564 73_564 ?
O2 Rb1 O2 120.0 5_564 2_655 ?
O2 Rb1 O2 60.0 77 73_564 ?
Rb1 Na1 Rb1 70.5 1_556 2_656 ?
Rb1 Na1 Rb1 70.5 28_455 25_545 ?
Rb1 Na1 Rb1 70.5 25_545 3_666 ?
Rb1 Na1 Rb1 180.0 28_455 4_566 ?
Rb1 Na1 Rb1 109.471(1) 28_455 3_666 ?
Rb1 Na1 Rb1 109.5 4_566 2_656 ?
Rb1 Na1 Rb1 109.5 1_556 3_666 ?
Rb1 Na1 Rb1 109.5 25_545 2_656 ?
Rb1 Na1 Rb1 109.5 4_566 25_545 ?
Rb1 Na1 Rb1 70.5 3_666 2_656 ?
Rb1 Na1 Rb1 70.5 4_566 3_666 ?
Rb1 Na1 Rb1 109.5 28_455 1_556 ?
Rb1 Na1 Rb1 70.5 4_566 1_556 ?
Rb1 Na1 Rb1 70.5 28_455 2_656 ?
Rb1 Na1 Rb1 180.0 1_556 25_545 ?
O1 Na1 Rb1 125.3 5_565 28_455 ?
O1 Na1 Rb1 54.7 53_656 3_666 ?
O1 Na1 Rb1 125.3 56_665 2_656 ?
O1 Na1 Rb1 125.3 49_666 28_455 ?
O1 Na1 Rb1 125.3 . 4_566 ?
O1 Na1 Rb1 54.7 . 28_455 ?
O1 Na1 Rb1 54.7 49_666 2_656 ?
O1 Na1 Rb1 54.7 56_665 4_566 ?
O1 Na1 Rb1 54.7 49_666 3_666 ?
O1 Na1 Rb1 125.3 8_556 4_566 ?
O1 Na1 Rb1 125.3 56_665 1_556 ?
O1 Na1 Rb1 54.7 56_665 25_545 ?
O1 Na1 Rb1 54.7 53_656 2_656 ?
O1 Na1 Rb1 125.3 8_556 25_545 ?
O1 Na1 Rb1 125.3 8_556 3_666 ?
O1 Na1 Rb1 54.7 53_656 25_545 ?
O1 Na1 Rb1 125.3 5_565 3_666 ?
O1 Na1 Rb1 125.3 5_565 25_545 ?
O1 Na1 Rb1 125.3 . 3_666 ?
O1 Na1 Rb1 125.3 53_656 4_566 ?
O1 Na1 Rb1 125.3 56_665 28_455 ?
O1 Na1 Rb1 54.7 . 25_545 ?
O1 Na1 Rb1 54.7 8_556 1_556 ?
O1 Na1 Rb1 54.7 5_565 4_566 ?
O1 Na1 Rb1 54.7 8_556 2_656 ?
O1 Na1 Rb1 54.7 49_666 4_566 ?
O1 Na1 Rb1 125.3 5_565 2_656 ?
O1 Na1 Rb1 125.3 . 2_656 ?
O1 Na1 Rb1 125.3 53_656 1_556 ?
O1 Na1 Rb1 54.7 56_665 3_666 ?
O1 Na1 Rb1 54.7 8_556 28_455 ?
O1 Na1 Rb1 54.7 5_565 1_556 ?
O1 Na1 Rb1 54.7 53_656 28_455 ?
O1 Na1 Rb1 54.7 49_666 1_556 ?
O1 Na1 Rb1 125.3 . 1_556 ?
O1 Na1 Rb1 125.3 49_666 25_545 ?
O1 Na1 O1 90.0 56_665 5_565 ?
O1 Na1 O1 90.0 8_556 . ?
O1 Na1 O1 90.0 56_665 53_656 ?
O1 Na1 O1 90.0 8_556 5_565 ?
O1 Na1 O1 180.0 49_666 . ?
O1 Na1 O1 180.0 53_656 5_565 ?
O1 Na1 O1 90.0 56_665 . ?
O1 Na1 O1 90.0 56_665 49_666 ?
O1 Na1 O1 90.0 5_565 . ?
O1 Na1 O1 90.0 8_556 49_666 ?
O1 Na1 O1 180.0 56_665 8_556 ?
O1 Na1 O1 90.0 53_656 49_666 ?
O1 Na1 O1 90.000(1) 8_556 53_656 ?
O1 Na1 O1 90.0 5_565 49_666 ?
O1 Na1 O1 90.0 53_656 . ?
U1 O1 Rb1 95.16(6) . 28_455 ?
U1 O1 Rb1 95.16(6) . 27_565 ?
U1 O1 Rb1 95.16(6) . 26_655 ?
U1 O1 Rb1 95.16(6) . 25_545 ?
U1 O1 Na1 180.0 . . ?
Rb1 O1 Rb1 169.68(11) 25_545 27_565 ?
Rb1 O1 Rb1 89.536(10) 26_655 27_565 ?
Rb1 O1 Rb1 169.68(11) 26_655 28_455 ?
Rb1 O1 Rb1 89.536(10) 26_655 25_545 ?
Rb1 O1 Rb1 89.536(10) 28_455 27_565 ?
Rb1 O1 Rb1 89.536(10) 28_455 25_545 ?
Na1 O1 Rb1 84.84(6) . 26_655 ?
Na1 O1 Rb1 84.84(6) . 27_565 ?
Na1 O1 Rb1 84.84(6) . 28_455 ?
Na1 O1 Rb1 84.84(6) . 25_545 ?
U1 O2 U1 180.0 32 . ?
U1 O2 Rb1 90.0 . . ?
U1 O2 Rb1 90.0 32 27_565 ?
U1 O2 Rb1 90.0 32 26_655 ?
U1 O2 Rb1 90.0 32 4_565 ?
U1 O2 Rb1 90.0 . 26_655 ?
U1 O2 Rb1 90.0 . 27_565 ?
U1 O2 Rb1 90.0 32 . ?
U1 O2 Rb1 90.0 . 4_565 ?
Rb1 O2 Rb1 90.0 . 4_565 ?
Rb1 O2 Rb1 90.0 . 27_565 ?
Rb1 O2 Rb1 90.0 26_655 27_565 ?
Rb1 O2 Rb1 180.0 26_655 . ?
Rb1 O2 Rb1 90.0 26_655 4_565 ?
Rb1 O2 Rb1 180.0 4_565 27_565 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Rb2K3U3O11F
_database_code_depnum_ccdc_archive 'CCDC 1882202'
loop_
_audit_author_name
_audit_author_address
'Christian Juillerat'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2019-08-01 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;
_audit_creation_date             2019-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        Rb2.1K2.9U3O11-xFx
_chemical_formula_moiety         '1(F1 K2.92 O11 Rb2.08 U3)'
_chemical_formula_sum            'F K2.92 O11 Rb2.08 U3'
_chemical_formula_weight         1201.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
Rb Rb -0.9393 2.9676 '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      cubic
_space_group_IT_number           229
_space_group_name_H-M_alt        'I m -3 m'
_space_group_name_Hall           '-I 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'

_cell_length_a                   8.8390(3)
_cell_length_b                   8.8390(3)
_cell_length_c                   8.8390(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     690.57(7)
_cell_formula_units_Z            1.99968
_cell_measurement_reflns_used    2564
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      36.22
_cell_measurement_theta_min      3.26
_shelx_estimated_absorpt_T_max   0.478
_shelx_estimated_absorpt_T_min   0.478
_exptl_absorpt_coefficient_mu    43.308
_exptl_absorpt_correction_T_max  0.1660
_exptl_absorpt_correction_T_min  0.1014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1536 before and 0.0571 after correction.
The Ratio of minimum to maximum transmission is 0.6108.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    5.775
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1011
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0106
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2941
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.219
_diffrn_reflns_theta_min         3.259
_diffrn_ambient_temperature      302.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                197
_reflns_number_total             198
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       0.00132(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0109
_refine_ls_R_factor_gt           0.0108
_refine_ls_restrained_S_all      1.146
_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)+(0.0126P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0228
_refine_ls_wR_factor_ref         0.0228
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{Rb1, K1}
{O2, F2}
2. Uiso/Uaniso restraints and constraints
Uanis(Rb1) = Uanis(K1)
Uanis(O2) = Uanis(F2)
3. Others
 Sof(K1)=0.0833*(1-FVAR(2))
 Sof(Rb1)=0.0833*FVAR(2)
 Fixed Sof: O2(0.10416) F2(0.02083)
;
_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 0.500000 0.500000 0.000000 0.01669(7) Uani 1 16 d S T P . .
Rb1 Rb 0.250000 0.750000 -0.250000 0.0240(2) Uani 0.521(8) 12 d S T P . .
K1 K 0.250000 0.750000 -0.250000 0.0240(2) Uani 0.479(8) 12 d S T P . .
K2 K 0.500000 0.500000 0.500000 0.0153(3) Uani 1 48 d S T P . .
O1 O 0.500000 0.500000 0.2095(3) 0.0300(6) Uani 1 8 d S T P . .
O2 O 0.500000 0.750000 0.000000 0.0313(7) Uani 0.8333 8 d S T P . .
F2 F 0.500000 0.750000 0.000000 0.0313(7) Uani 0.1666 8 d S T 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 Rb1 3.82740(13) 27_544 ?
U1 Rb1 3.82740(13) . ?
U1 Rb1 3.82740(13) 25_545 ?
U1 Rb1 3.82740(14) 3_655 ?
U1 O1 1.852(3) . ?
U1 O1 1.852(3) 49_665 ?
U1 O2 2.20975(8) 81_655 ?
U1 O2 2.20975(8) . ?
U1 O2 2.20975(8) 49_665 ?
U1 O2 2.20975(8) 33_454 ?
Rb1 O1 3.1454(3) 49_665 ?
Rb1 O1 3.1454(3) 5_554 ?
Rb1 O1 3.1454(3) 57_665 ?
Rb1 O1 3.1454(3) 77_565 ?
Rb1 O1 3.1454(3) 33_454 ?
Rb1 O2 3.12506(11) 5_554 ?
Rb1 O2 3.12506(11) 57_665 ?
Rb1 O2 3.12506(11) 77_565 ?
Rb1 O2 3.12506(11) 73_564 ?
Rb1 O2 3.12506(11) . ?
Rb1 O2 3.12506(11) 33_454 ?
K2 O1 2.567(3) . ?
K2 O1 2.567(3) 5 ?
K2 O1 2.567(3) 53_666 ?
K2 O1 2.567(3) 57_666 ?
K2 O1 2.567(3) 49_666 ?
K2 O1 2.567(3) 9 ?

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
Rb1 U1 Rb1 70.5 27_544 . ?
Rb1 U1 Rb1 70.5 3_655 25_545 ?
Rb1 U1 Rb1 109.5 27_544 25_545 ?
Rb1 U1 Rb1 180.0 25_545 . ?
Rb1 U1 Rb1 109.5 3_655 . ?
Rb1 U1 Rb1 180.0 27_544 3_655 ?
O1 U1 Rb1 54.7 49_665 . ?
O1 U1 Rb1 54.7 . 3_655 ?
O1 U1 Rb1 125.3 . 27_544 ?
O1 U1 Rb1 125.3 49_665 25_545 ?
O1 U1 Rb1 54.7 49_665 27_544 ?
O1 U1 Rb1 54.7 . 25_545 ?
O1 U1 Rb1 125.3 . . ?
O1 U1 Rb1 125.3 49_665 3_655 ?
O1 U1 O1 180.0 49_665 . ?
O1 U1 O2 90.0 . 49_665 ?
O1 U1 O2 90.0 . 81_655 ?
O1 U1 O2 90.0 49_665 33_454 ?
O1 U1 O2 90.0 . . ?
O1 U1 O2 90.0 . 33_454 ?
O1 U1 O2 90.0 49_665 81_655 ?
O1 U1 O2 90.0 49_665 49_665 ?
O1 U1 O2 90.0 49_665 . ?
O2 U1 Rb1 125.3 49_665 3_655 ?
O2 U1 Rb1 54.7 49_665 27_544 ?
O2 U1 Rb1 125.3 81_655 27_544 ?
O2 U1 Rb1 125.3 81_655 . ?
O2 U1 Rb1 125.3 . 27_544 ?
O2 U1 Rb1 125.3 49_665 . ?
O2 U1 Rb1 54.7 33_454 27_544 ?
O2 U1 Rb1 54.7 49_665 25_545 ?
O2 U1 Rb1 54.7 . 3_655 ?
O2 U1 Rb1 54.7 33_454 . ?
O2 U1 Rb1 54.7 81_655 25_545 ?
O2 U1 Rb1 125.3 33_454 25_545 ?
O2 U1 Rb1 54.7 81_655 3_655 ?
O2 U1 Rb1 125.3 . 25_545 ?
O2 U1 Rb1 125.3 33_454 3_655 ?
O2 U1 Rb1 54.7 . . ?
O2 U1 O2 90.0 33_454 49_665 ?
O2 U1 O2 180.0 49_665 . ?
O2 U1 O2 90.0 81_655 . ?
O2 U1 O2 180.0 81_655 33_454 ?
O2 U1 O2 90.0 81_655 49_665 ?
O2 U1 O2 90.0 33_454 . ?
O1 Rb1 O1 109.50(8) 33_454 49_665 ?
O1 Rb1 O1 109.50(8) 77_565 49_665 ?
O1 Rb1 O1 180.0 77_565 5_554 ?
O1 Rb1 O1 70.50(8) 5_554 57_665 ?
O1 Rb1 O1 70.50(8) 57_665 49_665 ?
O1 Rb1 O1 180.0 57_665 33_454 ?
O1 Rb1 O1 109.50(8) 77_565 57_665 ?
O1 Rb1 O1 70.50(8) 5_554 49_665 ?
O1 Rb1 O1 70.50(8) 77_565 33_454 ?
O1 Rb1 O1 109.50(8) 5_554 33_454 ?
O2 Rb1 O1 125.25(4) 5_554 77_565 ?
O2 Rb1 O1 54.75(4) 73_564 5_554 ?
O2 Rb1 O1 90.0 . 33_454 ?
O2 Rb1 O1 54.75(4) . 77_565 ?
O2 Rb1 O1 125.25(4) 77_565 33_454 ?
O2 Rb1 O1 90.0 5_554 49_665 ?
O2 Rb1 O1 125.25(4) 57_665 33_454 ?
O2 Rb1 O1 125.25(4) 73_564 49_665 ?
O2 Rb1 O1 125.25(4) . 5_554 ?
O2 Rb1 O1 54.75(4) 33_454 49_665 ?
O2 Rb1 O1 54.75(4) 5_554 33_454 ?
O2 Rb1 O1 54.75(4) 77_565 77_565 ?
O2 Rb1 O1 90.0 73_564 33_454 ?
O2 Rb1 O1 125.25(4) 77_565 5_554 ?
O2 Rb1 O1 54.75(4) 33_454 33_454 ?
O2 Rb1 O1 125.25(4) 33_454 57_665 ?
O2 Rb1 O1 54.75(4) 5_554 5_554 ?
O2 Rb1 O1 90.0 57_665 5_554 ?
O2 Rb1 O1 90.0 77_565 49_665 ?
O2 Rb1 O1 90.0 33_454 5_554 ?
O2 Rb1 O1 54.75(4) . 49_665 ?
O2 Rb1 O1 125.25(4) 73_564 77_565 ?
O2 Rb1 O1 125.25(4) 57_665 49_665 ?
O2 Rb1 O1 54.75(4) 77_565 57_665 ?
O2 Rb1 O1 90.0 57_665 77_565 ?
O2 Rb1 O1 90.0 . 57_665 ?
O2 Rb1 O1 90.0 33_454 77_565 ?
O2 Rb1 O1 90.0 73_564 57_665 ?
O2 Rb1 O1 54.75(4) 57_665 57_665 ?
O2 Rb1 O1 125.25(4) 5_554 57_665 ?
O2 Rb1 O2 60.0 73_564 57_665 ?
O2 Rb1 O2 120.0 5_554 . ?
O2 Rb1 O2 60.0 77_565 57_665 ?
O2 Rb1 O2 120.0 77_565 33_454 ?
O2 Rb1 O2 60.0 5_554 73_564 ?
O2 Rb1 O2 60.0 5_554 33_454 ?
O2 Rb1 O2 60.0 77_565 . ?
O2 Rb1 O2 60.0 . 33_454 ?
O2 Rb1 O2 120.0 77_565 73_564 ?
O2 Rb1 O2 120.0 73_564 33_454 ?
O2 Rb1 O2 180.0 . 73_564 ?
O2 Rb1 O2 180.0 57_665 33_454 ?
O2 Rb1 O2 120.0 . 57_665 ?
O2 Rb1 O2 180.0 77_565 5_554 ?
O2 Rb1 O2 120.0 5_554 57_665 ?
Rb1 K2 Rb1 109.5 28_565 26_565 ?
Rb1 K2 Rb1 70.5 28_565 3_655 ?
Rb1 K2 Rb1 70.5 27_545 2_666 ?
Rb1 K2 Rb1 109.5 27_545 26_565 ?
Rb1 K2 Rb1 70.5 28_565 2_666 ?
Rb1 K2 Rb1 180.0 28_565 4_565 ?
Rb1 K2 Rb1 70.5 4_565 27_545 ?
Rb1 K2 Rb1 70.5 4_565 26_565 ?
Rb1 K2 Rb1 180.0 27_545 3_655 ?
Rb1 K2 Rb1 70.5 3_655 26_565 ?
Rb1 K2 Rb1 109.5 4_565 2_666 ?
Rb1 K2 Rb1 180.0 2_666 26_565 ?
Rb1 K2 Rb1 109.5 3_655 2_666 ?
Rb1 K2 Rb1 109.5 28_565 27_545 ?
Rb1 K2 Rb1 109.5 4_565 3_655 ?
O1 K2 Rb1 54.7 53_666 28_565 ?
O1 K2 Rb1 54.7 9 2_666 ?
O1 K2 Rb1 54.7 . 26_565 ?
O1 K2 Rb1 125.3 5 28_565 ?
O1 K2 Rb1 54.7 5 4_565 ?
O1 K2 Rb1 54.7 49_666 28_565 ?
O1 K2 Rb1 54.7 5 26_565 ?
O1 K2 Rb1 54.7 49_666 27_545 ?
O1 K2 Rb1 125.3 5 2_666 ?
O1 K2 Rb1 54.7 . 4_565 ?
O1 K2 Rb1 125.3 9 28_565 ?
O1 K2 Rb1 125.3 57_666 4_565 ?
O1 K2 Rb1 125.3 9 26_565 ?
O1 K2 Rb1 54.7 . 3_655 ?
O1 K2 Rb1 125.3 57_666 2_666 ?
O1 K2 Rb1 54.7 57_666 3_655 ?
O1 K2 Rb1 54.7 53_666 2_666 ?
O1 K2 Rb1 125.3 9 3_655 ?
O1 K2 Rb1 54.7 49_666 2_666 ?
O1 K2 Rb1 54.7 53_666 3_655 ?
O1 K2 Rb1 125.3 49_666 4_565 ?
O1 K2 Rb1 125.3 5 3_655 ?
O1 K2 Rb1 125.3 . 27_545 ?
O1 K2 Rb1 125.3 49_666 3_655 ?
O1 K2 Rb1 54.7 57_666 26_565 ?
O1 K2 Rb1 54.7 9 4_565 ?
O1 K2 Rb1 125.3 53_666 26_565 ?
O1 K2 Rb1 125.3 49_666 26_565 ?
O1 K2 Rb1 125.3 57_666 27_545 ?
O1 K2 Rb1 125.3 53_666 4_565 ?
O1 K2 Rb1 125.3 . 28_565 ?
O1 K2 Rb1 54.7 9 27_545 ?
O1 K2 Rb1 54.7 57_666 28_565 ?
O1 K2 Rb1 125.3 53_666 27_545 ?
O1 K2 Rb1 54.7 5 27_545 ?
O1 K2 Rb1 125.3 . 2_666 ?
O1 K2 O1 90.0 9 53_666 ?
O1 K2 O1 90.0 53_666 49_666 ?
O1 K2 O1 90.0 . 53_666 ?
O1 K2 O1 90.0 . 5 ?
O1 K2 O1 90.0 . 9 ?
O1 K2 O1 90.0 57_666 5 ?
O1 K2 O1 90.0 9 49_666 ?
O1 K2 O1 90.000(1) 9 5 ?
O1 K2 O1 90.0 . 57_666 ?
O1 K2 O1 180.0 53_666 5 ?
O1 K2 O1 180.0 57_666 9 ?
O1 K2 O1 180.0 . 49_666 ?
O1 K2 O1 90.000(1) 57_666 53_666 ?
O1 K2 O1 90.0 57_666 49_666 ?
O1 K2 O1 90.0 5 49_666 ?
U1 O1 Rb1 96.53(5) . 4_565 ?
U1 O1 Rb1 96.53(5) . 25_545 ?
U1 O1 Rb1 96.53(5) . 3_655 ?
U1 O1 Rb1 96.53(5) . 26_565 ?
U1 O1 K2 180.0 . . ?
Rb1 O1 Rb1 166.95(10) 26_565 25_545 ?
Rb1 O1 Rb1 89.260(11) 3_655 25_545 ?
Rb1 O1 Rb1 166.95(10) 3_655 4_565 ?
Rb1 O1 Rb1 89.260(11) 3_655 26_565 ?
Rb1 O1 Rb1 89.260(11) 4_565 25_545 ?
Rb1 O1 Rb1 89.260(11) 4_565 26_565 ?
K2 O1 Rb1 83.47(5) . 3_655 ?
K2 O1 Rb1 83.47(5) . 25_545 ?
K2 O1 Rb1 83.47(5) . 4_565 ?
K2 O1 Rb1 83.47(5) . 26_565 ?
U1 O2 U1 180.0 29_554 . ?
U1 O2 Rb1 90.0 . . ?
U1 O2 Rb1 90.0 29_554 26_565 ?
U1 O2 Rb1 90.0 29_554 3_655 ?
U1 O2 Rb1 90.0 29_554 28_564 ?
U1 O2 Rb1 90.0 . 3_655 ?
U1 O2 Rb1 90.0 . 26_565 ?
U1 O2 Rb1 90.0 29_554 . ?
U1 O2 Rb1 90.0 . 28_564 ?
Rb1 O2 Rb1 90.0 . 28_564 ?
Rb1 O2 Rb1 90.0 . 26_565 ?
Rb1 O2 Rb1 90.0 3_655 26_565 ?
Rb1 O2 Rb1 180.0 3_655 . ?
Rb1 O2 Rb1 90.0 3_655 28_564 ?
Rb1 O2 Rb1 180.0 28_564 26_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_K4NaU3O11F
_database_code_depnum_ccdc_archive 'CCDC 1882201'
loop_
_audit_author_name
_audit_author_address
'Christian Juillerat'
;University of South Carolina
United States of America
;
_audit_update_record             
;
2019-08-01 deposited with the CCDC.	2019-09-16 downloaded from the CCDC.
;
_audit_creation_date             2017-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled Mar 28 2017 19:26:29 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        K4NaU3O11-xFx
_chemical_formula_moiety         '1(F1 K4 Na1 O11 U3)'
_chemical_formula_sum            'F K4 Na O11 U3'
_chemical_formula_weight         1088.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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      cubic
_space_group_IT_number           229
_space_group_name_H-M_alt        'I m -3 m'
_space_group_name_Hall           '-I 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'

_cell_length_a                   8.6264(2)
_cell_length_b                   8.6264(2)
_cell_length_c                   8.6264(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     641.93(4)
_cell_formula_units_Z            1.99968
_cell_measurement_reflns_used    3343
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.25
_cell_measurement_theta_min      3.34
_shelx_estimated_absorpt_T_max   0.508
_shelx_estimated_absorpt_T_min   0.508
_exptl_absorpt_coefficient_mu    39.140
_exptl_absorpt_correction_T_max  0.2740
_exptl_absorpt_correction_T_min  0.1782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1008 before and 0.0546 after correction.
The Ratio of minimum to maximum transmission is 0.6504.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    5.631
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2752
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.247
_diffrn_reflns_theta_min         3.340
_diffrn_ambient_temperature      296.5
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                188
_reflns_number_total             188
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.550
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0086
_refine_ls_R_factor_gt           0.0086
_refine_ls_restrained_S_all      1.150
_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)+(0.0111P)²+0.8022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0216
_refine_ls_wR_factor_ref         0.0216
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{O2, F2}
2. Uiso/Uaniso restraints and constraints
Uanis(O2) = Uanis(F2)
3. Others
 Fixed Sof: F2(0.02083) O2(0.10417)
;
_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 0.500000 0.500000 1.000000 0.00745(5) Uani 1 16 d S T P . .
K1 K 0.750000 0.250000 1.250000 0.0226(3) Uani 1 12 d S T P . .
Na1 Na 0.500000 0.500000 0.500000 0.0123(6) Uani 1 48 d S T P . .
F2 F 0.500000 0.250000 1.000000 0.0318(9) Uani 0.1666 8 d S T P . .
O1 O 0.500000 0.500000 0.7793(4) 0.0278(7) Uani 1 8 d S T P . .
O2 O 0.500000 0.250000 1.000000 0.0318(9) Uani 0.8334 8 d S T 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 K1 3.73534(9) 27_657 ?
U1 K1 3.73534(9) 4_567 ?
U1 K1 3.73534(9) 28_457 ?
U1 K1 3.73534(9) . ?
U1 K1 3.73534(8) 3_657 ?
U1 F2 2.15660(5) 49_667 ?
U1 F2 2.15660(5) 33_545 ?
U1 F2 2.15660(5) 81_566 ?
U1 O1 1.904(4) . ?
U1 O1 1.904(4) 49_667 ?
U1 O2 2.15660(5) . ?
K1 F2 3.04989(7) 5_556 ?
K1 F2 3.04989(8) 57_667 ?
K1 F2 3.04989(7) 77_656 ?
K1 F2 3.04989(7) 73_657 ?
K1 F2 3.04989(7) 33_545 ?
K1 O1 3.0604(3) 77_656 ?
K1 O1 3.0604(3) 57_667 ?
K1 O1 3.0604(3) 33_545 ?
K1 O1 3.0604(3) 5_556 ?
K1 O1 3.0604(3) 49_667 ?
K1 O2 3.04989(7) . ?
Na1 O1 2.410(4) 5 ?
Na1 O1 2.410(4) . ?
Na1 O1 2.410(4) 57_666 ?
Na1 O1 2.410(4) 49_666 ?
Na1 O1 2.410(4) 9 ?
Na1 O1 2.410(4) 53_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
K1 U1 K1 180.0 27_657 3_657 ?
K1 U1 K1 70.5 . 28_457 ?
K1 U1 K1 109.471(1) 27_657 28_457 ?
K1 U1 K1 70.5 27_657 . ?
K1 U1 K1 109.5 . 4_567 ?
K1 U1 K1 109.5 3_657 . ?
K1 U1 K1 70.5 3_657 28_457 ?
K1 U1 K1 70.529(1) 27_657 4_567 ?
K1 U1 K1 109.5 3_657 4_567 ?
K1 U1 K1 180.0 4_567 28_457 ?
F2 U1 K1 125.3 81_566 27_657 ?
F2 U1 K1 54.7 33_545 . ?
F2 U1 K1 54.7 49_667 4_567 ?
F2 U1 K1 54.7 33_545 27_657 ?
F2 U1 K1 125.3 81_566 4_567 ?
F2 U1 K1 54.7 49_667 27_657 ?
F2 U1 K1 125.3 81_566 . ?
F2 U1 K1 54.7 81_566 3_657 ?
F2 U1 K1 125.3 49_667 . ?
F2 U1 K1 125.3 33_545 3_657 ?
F2 U1 K1 54.7 33_545 4_567 ?
F2 U1 K1 125.3 49_667 3_657 ?
F2 U1 K1 54.7 81_566 28_457 ?
F2 U1 K1 125.3 33_545 28_457 ?
F2 U1 K1 125.3 49_667 28_457 ?
F2 U1 F2 90.0 33_545 49_667 ?
F2 U1 F2 90.0 81_566 49_667 ?
F2 U1 F2 180.0 81_566 33_545 ?
F2 U1 O2 90.0 81_566 . ?
O1 U1 K1 125.264(1) 49_667 4_567 ?
O1 U1 K1 125.3 . . ?
O1 U1 K1 125.264(1) 49_667 3_657 ?
O1 U1 K1 54.736(1) 49_667 28_457 ?
O1 U1 K1 125.264(1) . 27_657 ?
O1 U1 K1 54.736(1) . 3_657 ?
O1 U1 K1 54.736(1) 49_667 27_657 ?
O1 U1 K1 125.264(1) . 28_457 ?
O1 U1 K1 54.7 49_667 . ?
O1 U1 K1 54.736(1) . 4_567 ?
O1 U1 F2 90.0 . 49_667 ?
O1 U1 F2 90.000(1) 49_667 33_545 ?
O1 U1 F2 90.000(1) 49_667 81_566 ?
O1 U1 F2 90.0 49_667 49_667 ?
O1 U1 F2 90.000(1) . 81_566 ?
O1 U1 F2 90.000(1) . 33_545 ?
O1 U1 O1 180.0 . 49_667 ?
O1 U1 O2 90.0 . . ?
O1 U1 O2 90.0 49_667 . ?
O2 U1 K1 54.7 . 28_457 ?
O2 U1 K1 125.3 . 4_567 ?
O2 U1 K1 54.7 . 3_657 ?
O2 U1 K1 125.3 . 27_657 ?
O2 U1 K1 54.7 . . ?
O2 U1 F2 180.0 . 49_667 ?
O2 U1 F2 90.0 . 33_545 ?
F2 K1 F2 120.0 77_656 73_657 ?
F2 K1 F2 60.0 73_657 57_667 ?
F2 K1 F2 120.0 5_556 57_667 ?
F2 K1 F2 120.0 77_656 33_545 ?
F2 K1 F2 180.0 57_667 33_545 ?
F2 K1 F2 60.0 5_556 33_545 ?
F2 K1 F2 120.0 73_657 33_545 ?
F2 K1 F2 60.0 77_656 57_667 ?
F2 K1 F2 180.0 77_656 5_556 ?
F2 K1 F2 60.0 5_556 73_657 ?
F2 K1 O1 56.17(6) 77_656 77_656 ?
F2 K1 O1 90.000(1) 73_657 33_545 ?
F2 K1 O1 56.17(6) 57_667 57_667 ?
F2 K1 O1 123.83(6) 5_556 77_656 ?
F2 K1 O1 90.0 5_556 49_667 ?
F2 K1 O1 123.83(6) 73_657 77_656 ?
F2 K1 O1 123.83(6) 77_656 33_545 ?
F2 K1 O1 90.0 57_667 77_656 ?
F2 K1 O1 56.17(6) 33_545 33_545 ?
F2 K1 O1 90.0 33_545 77_656 ?
F2 K1 O1 123.83(6) 57_667 49_667 ?
F2 K1 O1 123.83(6) 77_656 5_556 ?
F2 K1 O1 123.83(6) 33_545 57_667 ?
F2 K1 O1 56.17(6) 5_556 5_556 ?
F2 K1 O1 56.17(6) 5_556 33_545 ?
F2 K1 O1 56.17(6) 73_657 5_556 ?
F2 K1 O1 123.83(6) 57_667 33_545 ?
F2 K1 O1 90.0 57_667 5_556 ?
F2 K1 O1 90.0 77_656 49_667 ?
F2 K1 O1 90.0 33_545 5_556 ?
F2 K1 O1 123.83(6) 73_657 49_667 ?
F2 K1 O1 56.17(6) 77_656 57_667 ?
F2 K1 O1 56.17(6) 33_545 49_667 ?
F2 K1 O1 123.83(6) 5_556 57_667 ?
F2 K1 O1 90.0 73_657 57_667 ?
F2 K1 O2 120.0 5_556 . ?
F2 K1 O2 60.0 77_656 . ?
O1 K1 O1 67.66(11) 57_667 49_667 ?
O1 K1 O1 112.34(11) 77_656 49_667 ?
O1 K1 O1 112.34(11) 33_545 49_667 ?
O1 K1 O1 67.66(11) 5_556 57_667 ?
O1 K1 O1 180.0 77_656 5_556 ?
O1 K1 O1 67.66(11) 77_656 33_545 ?
O1 K1 O1 67.66(11) 5_556 49_667 ?
O1 K1 O1 112.34(11) 5_556 33_545 ?
O1 K1 O1 112.34(11) 77_656 57_667 ?
O1 K1 O1 180.0 57_667 33_545 ?
O2 K1 F2 120.0 . 57_667 ?
O2 K1 F2 180.0 . 73_657 ?
O2 K1 F2 60.0 . 33_545 ?
O2 K1 O1 90.000(1) . 57_667 ?
O2 K1 O1 90.0 . 33_545 ?
O2 K1 O1 123.83(6) . 5_556 ?
O2 K1 O1 56.17(6) . 77_656 ?
O2 K1 O1 56.17(6) . 49_667 ?
K1 Na1 K1 180.0 28_456 4_567 ?
K1 Na1 K1 70.5 4_567 26_654 ?
K1 Na1 K1 109.471(1) 4_567 2_664 ?
K1 Na1 K1 70.5 28_456 3_657 ?
K1 Na1 K1 109.5 27_656 26_654 ?
K1 Na1 K1 109.5 4_567 3_657 ?
K1 Na1 K1 109.5 28_456 26_654 ?
K1 Na1 K1 70.5 27_656 2_664 ?
K1 Na1 K1 70.5 3_657 26_654 ?
K1 Na1 K1 109.5 28_456 27_656 ?
K1 Na1 K1 70.5 28_456 2_664 ?
K1 Na1 K1 70.529(1) 4_567 27_656 ?
K1 Na1 K1 109.5 3_657 2_664 ?
K1 Na1 K1 180.0 3_657 27_656 ?
K1 Na1 K1 180.0 26_654 2_664 ?
O1 Na1 K1 54.7 53_666 3_657 ?
O1 Na1 K1 54.7 57_666 3_657 ?
O1 Na1 K1 125.3 57_666 2_664 ?
O1 Na1 K1 125.3 5 3_657 ?
O1 Na1 K1 54.7 9 4_567 ?
O1 Na1 K1 125.3 49_666 3_657 ?
O1 Na1 K1 54.7 49_666 2_664 ?
O1 Na1 K1 54.7 . 3_657 ?
O1 Na1 K1 125.3 49_666 26_654 ?
O1 Na1 K1 125.3 9 28_456 ?
O1 Na1 K1 54.7 5 4_567 ?
O1 Na1 K1 54.7 53_666 28_456 ?
O1 Na1 K1 54.7 53_666 2_664 ?
O1 Na1 K1 125.3 57_666 27_656 ?
O1 Na1 K1 54.7 . 4_567 ?
O1 Na1 K1 54.7 9 27_656 ?
O1 Na1 K1 54.7 5 26_654 ?
O1 Na1 K1 125.3 53_666 27_656 ?
O1 Na1 K1 54.7 . 26_654 ?
O1 Na1 K1 125.3 5 28_456 ?
O1 Na1 K1 125.3 53_666 4_567 ?
O1 Na1 K1 54.7 49_666 27_656 ?
O1 Na1 K1 125.3 49_666 4_567 ?
O1 Na1 K1 125.3 . 27_656 ?
O1 Na1 K1 54.7 9 2_664 ?
O1 Na1 K1 54.7 49_666 28_456 ?
O1 Na1 K1 125.3 5 2_664 ?
O1 Na1 K1 125.3 . 28_456 ?
O1 Na1 K1 125.3 . 2_664 ?
O1 Na1 K1 125.3 57_666 4_567 ?
O1 Na1 K1 54.7 57_666 28_456 ?
O1 Na1 K1 54.7 57_666 26_654 ?
O1 Na1 K1 125.3 9 3_657 ?
O1 Na1 K1 125.3 9 26_654 ?
O1 Na1 K1 54.7 5 27_656 ?
O1 Na1 K1 125.3 53_666 26_654 ?
O1 Na1 O1 180.0 53_666 5 ?
O1 Na1 O1 90.0 5 . ?
O1 Na1 O1 90.0 57_666 5 ?
O1 Na1 O1 90.0 57_666 49_666 ?
O1 Na1 O1 90.000(1) 57_666 53_666 ?
O1 Na1 O1 90.0 9 49_666 ?
O1 Na1 O1 90.0 53_666 . ?
O1 Na1 O1 90.0 53_666 49_666 ?
O1 Na1 O1 180.0 57_666 9 ?
O1 Na1 O1 90.0 5 49_666 ?
O1 Na1 O1 90.0 9 53_666 ?
O1 Na1 O1 90.0 57_666 . ?
O1 Na1 O1 90.000(1) 9 5 ?
O1 Na1 O1 90.0 9 . ?
O1 Na1 O1 180.0 49_666 . ?
U1 O1 K1 94.74(7) . 4_567 ?
U1 O1 K1 94.74(7) . 25_454 ?
U1 O1 K1 94.74(7) . 3_657 ?
U1 O1 K1 94.74(7) . 26_654 ?
U1 O1 Na1 180.0 . . ?
K1 O1 K1 170.52(14) 26_654 25_454 ?
K1 O1 K1 89.608(11) 3_657 25_454 ?
K1 O1 K1 170.52(14) 3_657 4_567 ?
K1 O1 K1 89.608(11) 3_657 26_654 ?
K1 O1 K1 89.608(11) 4_567 25_454 ?
K1 O1 K1 89.608(11) 4_567 26_654 ?
Na1 O1 K1 85.26(7) . 3_657 ?
Na1 O1 K1 85.26(7) . 25_454 ?
Na1 O1 K1 85.26(7) . 4_567 ?
Na1 O1 K1 85.26(7) . 26_654 ?
U1 O2 U1 180.0 29_445 . ?
U1 O2 K1 90.0 . . ?
U1 O2 K1 90.0 29_445 26_654 ?
U1 O2 K1 90.0 29_445 3_657 ?
U1 O2 K1 90.0 29_445 28_457 ?
U1 O2 K1 90.0 . 3_657 ?
U1 O2 K1 90.0 . 26_654 ?
U1 O2 K1 90.0 29_445 . ?
U1 O2 K1 90.0 . 28_457 ?
K1 O2 K1 90.0 . 28_457 ?
K1 O2 K1 90.0 . 26_654 ?
K1 O2 K1 90.0 3_657 26_654 ?
K1 O2 K1 180.0 3_657 . ?
K1 O2 K1 90.0 3_657 28_457 ?
K1 O2 K1 180.0 28_457 26_654 ?


_olex2_submission_special_instructions 'No special instructions were received'
