# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_MeUF
_database_code_depnum_ccdc_archive 'CCDC 1813084'
_audit_update_record             
;
2018-08-08 deposited with the CCDC.
2018-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'Tetramethylammonium uranyl oxyfluoride'
_chemical_melting_point          N/A
_chemical_formula_moiety         C4H12F5NO4U2
_chemical_formula_sum            'C4 H12 F5 N O4 U2'
_chemical_formula_weight         709.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_H-M_alt        'I 41/a m d'
_space_group_name_Hall           '-I 4bd 2'

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

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

_cell_length_a                   7.2721(10)
_cell_length_b                   7.2721(10)
_cell_length_c                   23.668(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1251.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2832
_cell_measurement_theta_min      2.930
_cell_measurement_theta_max      27.468

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    3.764
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    25.905
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_T_max  0.460
_exptl_absorpt_process_details   SHELTXPREP
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Turbo X-ray Source'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2832
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.930
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             407
_reflns_number_gt                327
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0268P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         407
_refine_ls_number_parameters     27
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0697
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 1.0000 0.2500 0.77865(2) 0.0120(2) Uani 1 4 d S T P . .
F1 F 1.0000 0.2500 0.8750 0.023(3) Uani 1 8 d S T P . .
F2 F 0.8108(7) 0.2500 0.6988(3) 0.0206(14) Uani 1 2 d S T P . .
O1 O 1.0000 0.4917(11) 0.7779(3) 0.0230(18) Uani 1 2 d S T P . .
N1 N 1.0000 0.7500 0.6250 0.022(4) Uani 1 8 d S T P . .
C1 C 1.0000 0.9163(18) 0.5883(8) 0.046(4) Uani 1 2 d S T P . .
H1A H 0.8925 0.9155 0.5648 0.070 Uiso 0.5 1 calc R U P . .
H1B H 0.9995 1.0247 0.6115 0.070 Uiso 1 2 calc R U P . .
H1C H 1.1081 0.9161 0.5650 0.070 Uiso 0.5 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 1.757(8) 10_654 ?
U1 O1 1.757(8) . ?
U1 F1 2.2805(7) . ?
U1 F2 2.322(6) 18_657 ?
U1 F2 2.322(6) 25_656 ?
U1 F2 2.337(6) 10_654 ?
U1 F2 2.337(6) . ?
F1 U1 2.2804(7) 19_677 ?
F2 U1 2.322(5) 25_656 ?
N1 C1 1.489(15) . ?
N1 C1 1.489(15) 27_576 ?
N1 C1 1.489(15) 10_664 ?
N1 C1 1.489(15) 20_757 ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O1 178.9(5) 10_654 . ?
O1 U1 F1 90.6(3) 10_654 . ?
O1 U1 F1 90.6(3) . . ?
O1 U1 F2 90.13(6) 10_654 18_657 ?
O1 U1 F2 90.13(6) . 18_657 ?
F1 U1 F2 76.73(16) . 18_657 ?
O1 U1 F2 90.13(6) 10_654 25_656 ?
O1 U1 F2 90.13(6) . 25_656 ?
F1 U1 F2 76.73(16) . 25_656 ?
F2 U1 F2 153.5(3) 18_657 25_656 ?
O1 U1 F2 89.5(2) 10_654 10_654 ?
O1 U1 F2 89.5(2) . 10_654 ?
F1 U1 F2 143.94(15) . 10_654 ?
F2 U1 F2 67.2(3) 18_657 10_654 ?
F2 U1 F2 139.34(15) 25_656 10_654 ?
O1 U1 F2 89.5(2) 10_654 . ?
O1 U1 F2 89.5(2) . . ?
F1 U1 F2 143.94(15) . . ?
F2 U1 F2 139.33(15) 18_657 . ?
F2 U1 F2 67.2(3) 25_656 . ?
F2 U1 F2 72.1(3) 10_654 . ?
U1 F1 U1 180.0 19_677 . ?
U1 F2 U1 112.8(3) 25_656 . ?
C1 N1 C1 109.9(7) . 27_576 ?
C1 N1 C1 108.7(14) . 10_664 ?
C1 N1 C1 109.9(7) 27_576 10_664 ?
C1 N1 C1 109.9(7) . 20_757 ?
C1 N1 C1 108.6(14) 27_576 20_757 ?
C1 N1 C1 109.9(7) 10_664 20_757 ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

_refine_diff_density_max         1.793
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.403

####################################################################### 
# 
# 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_BuUF-1
_database_code_depnum_ccdc_archive 'CCDC 1813088'
_audit_update_record             
;
2018-08-08 deposited with the CCDC.
2018-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'Tetrabutylammonium uranyl oxyfluoride'
_chemical_melting_point          N/A
_chemical_formula_moiety         C16H36F7NO7U3
_chemical_formula_sum            'C16 H36 F7 N O7 U3'
_chemical_formula_weight         1201.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

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

_cell_length_a                   11.9218(12)
_cell_length_b                   9.8442(10)
_cell_length_c                   12.5378(12)
_cell_angle_alpha                90
_cell_angle_beta                 101.924(3)
_cell_angle_gamma                90
_cell_volume                     1439.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    30551
_cell_measurement_theta_min      2.707
_cell_measurement_theta_max      27.643

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    2.772
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    16.908
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_process_details   SHELTXPREP
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Turbo X-ray Source'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30551
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.707
_diffrn_reflns_theta_max         27.643
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3332
_reflns_number_gt                2555
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0179P)²+12.3173P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3332
_refine_ls_number_parameters     160
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0709
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.188
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.5000 0.42020(3) 0.7500 0.03093(13) Uani 1 2 d S T P . .
U2 U 0.50330(4) 0.18730(2) 0.43343(2) 0.03991(13) Uani 1 1 d . . . . .
F1 F 0.5048(5) 0.3289(4) 0.5788(3) 0.0534(16) Uani 1 1 d . . . . .
F2 F 0.4980(5) -0.0493(4) 0.4112(3) 0.0476(13) Uani 1 1 d . U . . .
F3 F 0.5000 0.1479(7) 0.2500 0.0528(18) Uani 1 2 d S TU P . .
F4 F 0.4999(6) 0.6036(5) 0.8599(4) 0.0718(16) Uani 1 1 d . U . . .
O1 O 0.6559(6) 0.1827(7) 0.4619(6) 0.068(2) Uani 1 1 d . . . . .
O2 O 0.3545(8) 0.1883(7) 0.4073(5) 0.077(2) Uani 1 1 d . . . . .
O3 O 0.3533(7) 0.4197(13) 0.7176(6) 0.117(4) Uani 1 1 d . . . . .
OW1 O 0.5559(11) 0.1843(10) 0.7647(8) 0.046(4) Uani 0.5 1 d . . P . .
N1 N 0.0000 0.2289(13) 0.2500 0.072(4) Uani 1 2 d S T P . .
C1 C 0.0855(11) 0.1382(13) 0.2036(10) 0.075(3) Uani 1 1 d . U . . .
H1A H 0.0444 0.0965 0.1367 0.091 Uiso 1 1 calc R U . . .
H1B H 0.1441 0.1964 0.1846 0.091 Uiso 1 1 calc R U . . .
C2 C 0.0615(12) 0.3167(12) 0.3434(9) 0.080(4) Uani 1 1 d . . . . .
H2A H 0.1018 0.2573 0.4003 0.096 Uiso 1 1 calc R U . . .
H2B H 0.0042 0.3655 0.3731 0.096 Uiso 1 1 calc R U . . .
C3 C 0.1463(12) 0.4189(14) 0.3170(12) 0.093(4) Uani 1 1 d . . . . .
H3A H 0.1063 0.4854 0.2658 0.111 Uiso 1 1 calc R U . . .
H3B H 0.2018 0.3730 0.2830 0.111 Uiso 1 1 calc R U . . .
C4 C 0.1437(14) 0.0281(18) 0.2772(13) 0.118(5) Uani 1 1 d . U . . .
H4A H 0.0866 -0.0329 0.2957 0.142 Uiso 1 1 calc R U . . .
H4B H 0.1864 0.0677 0.3442 0.142 Uiso 1 1 calc R U . . .
C5 C 0.2255(16) -0.0519(19) 0.2205(14) 0.131(6) Uani 1 1 d D U . . .
H5A H 0.2813 0.0104 0.2015 0.157 Uiso 1 1 calc R U . . .
H5B H 0.2667 -0.1179 0.2714 0.157 Uiso 1 1 calc R U . . .
C6 C 0.2109(15) 0.4939(17) 0.4251(16) 0.140(7) Uani 1 1 d D . . . .
H6A H 0.2364 0.4267 0.4814 0.168 Uiso 1 1 calc R U . . .
H6B H 0.2783 0.5394 0.4104 0.168 Uiso 1 1 calc R U . . .
C7 C 0.1666(16) -0.124(2) 0.1205(15) 0.150(7) Uani 1 1 d D U . . .
H7A H 0.2221 -0.1716 0.0892 0.226 Uiso 1 1 calc R U . . .
H7B H 0.1124 -0.1875 0.1388 0.226 Uiso 1 1 calc R U . . .
H7C H 0.1270 -0.0591 0.0689 0.226 Uiso 1 1 calc R U . . .
C8 C 0.1401(19) 0.592(3) 0.464(3) 0.29(2) Uani 1 1 d D . . . .
H8A H 0.1829 0.6336 0.5292 0.437 Uiso 1 1 calc R U . . .
H8B H 0.1160 0.6596 0.4096 0.437 Uiso 1 1 calc R U . . .
H8C H 0.0741 0.5469 0.4806 0.437 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O3 1.712(8) 2_656 ?
U1 O3 1.712(8) . ?
U1 F4 2.271(5) . ?
U1 F4 2.271(5) 2_656 ?
U1 F1 2.338(4) 2_656 ?
U1 F1 2.339(4) . ?
U1 OW1 2.412(9) . ?
U1 OW1 2.412(9) 2_656 ?
U2 O2 1.736(9) . ?
U2 O1 1.780(8) . ?
U2 F4 2.252(5) 4_565 ?
U2 F1 2.292(4) . ?
U2 F3 2.3245(11) . ?
U2 F2 2.345(4) . ?
U2 F2 2.377(4) 3_656 ?
F2 U2 2.377(4) 3_656 ?
F3 U2 2.3245(11) 2_655 ?
F4 U2 2.252(5) 4_566 ?
OW1 OW1 1.31(3) 2_656 ?
N1 C2 1.518(13) . ?
N1 C2 1.518(13) 2 ?
N1 C1 1.556(13) 2 ?
N1 C1 1.556(13) . ?
C1 C4 1.498(18) . ?
C2 C3 1.510(16) . ?
C3 C6 1.60(2) . ?
C4 C5 1.54(2) . ?
C5 C7 1.484(15) . ?
C6 C8 1.432(16) . ?

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
O3 U1 O3 179.7(9) 2_656 . ?
O3 U1 F4 89.3(4) 2_656 . ?
O3 U1 F4 91.0(4) . . ?
O3 U1 F4 91.0(4) 2_656 2_656 ?
O3 U1 F4 89.3(4) . 2_656 ?
F4 U1 F4 74.7(2) . 2_656 ?
O3 U1 F1 89.9(3) 2_656 2_656 ?
O3 U1 F1 89.9(3) . 2_656 ?
F4 U1 F1 75.26(15) . 2_656 ?
F4 U1 F1 149.97(15) 2_656 2_656 ?
O3 U1 F1 89.9(3) 2_656 . ?
O3 U1 F1 89.9(3) . . ?
F4 U1 F1 149.96(15) . . ?
F4 U1 F1 75.26(15) 2_656 . ?
F1 U1 F1 134.8(2) 2_656 . ?
O3 U1 OW1 74.1(5) 2_656 . ?
O3 U1 OW1 105.5(5) . . ?
F4 U1 OW1 138.9(3) . . ?
F4 U1 OW1 141.0(3) 2_656 . ?
F1 U1 OW1 67.6(3) 2_656 . ?
F1 U1 OW1 69.0(3) . . ?
O3 U1 OW1 105.5(5) 2_656 2_656 ?
O3 U1 OW1 74.1(5) . 2_656 ?
F4 U1 OW1 141.0(3) . 2_656 ?
F4 U1 OW1 138.9(3) 2_656 2_656 ?
F1 U1 OW1 69.0(3) 2_656 2_656 ?
F1 U1 OW1 67.6(3) . 2_656 ?
OW1 U1 OW1 31.4(6) . 2_656 ?
O2 U2 O1 178.7(3) . . ?
O2 U2 F4 89.2(3) . 4_565 ?
O1 U2 F4 92.1(3) . 4_565 ?
O2 U2 F1 89.2(3) . . ?
O1 U2 F1 90.9(3) . . ?
F4 U2 F1 76.48(15) 4_565 . ?
O2 U2 F3 90.4(2) . . ?
O1 U2 F3 90.1(2) . . ?
F4 U2 F3 75.7(2) 4_565 . ?
F1 U2 F3 152.15(19) . . ?
O2 U2 F2 88.9(3) . . ?
O1 U2 F2 90.0(3) . . ?
F4 U2 F2 149.48(15) 4_565 . ?
F1 U2 F2 133.94(14) . . ?
F3 U2 F2 73.89(19) . . ?
O2 U2 F2 88.8(3) . 3_656 ?
O1 U2 F2 90.0(3) . 3_656 ?
F4 U2 F2 148.73(15) 4_565 3_656 ?
F1 U2 F2 72.30(14) . 3_656 ?
F3 U2 F2 135.54(18) . 3_656 ?
F2 U2 F2 61.65(16) . 3_656 ?
U2 F1 U1 165.1(2) . . ?
U2 F2 U2 118.35(16) . 3_656 ?
U2 F3 U2 160.8(3) . 2_655 ?
U2 F4 U1 166.5(2) 4_566 . ?
OW1 OW1 U1 74.3(3) 2_656 . ?
C2 N1 C2 110.5(13) . 2 ?
C2 N1 C1 106.7(6) . 2 ?
C2 N1 C1 111.5(7) 2 2 ?
C2 N1 C1 111.5(7) . . ?
C2 N1 C1 106.7(6) 2 . ?
C1 N1 C1 109.9(12) 2 . ?
C4 C1 N1 116.1(10) . . ?
N1 C2 C3 116.7(10) . . ?
C2 C3 C6 110.5(11) . . ?
C1 C4 C5 110.0(14) . . ?
C7 C5 C4 113.6(16) . . ?
C8 C6 C3 112.8(19) . . ?

_refine_diff_density_max         1.939
_refine_diff_density_min         -1.647
_refine_diff_density_rms         0.195

####################################################################### 
# 
# 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_PrUF
_database_code_depnum_ccdc_archive 'CCDC 1813087'
_audit_update_record             
;
2018-08-08 deposited with the CCDC.
2018-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'Tetrapropylammonium uranyl oxyfluoride'
_chemical_melting_point          N/A
_chemical_formula_moiety         F7O8U3
_chemical_formula_sum            'F7 O7 U3'
_chemical_formula_weight         959.09

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'

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

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

_cell_length_a                   9.8238(11)
_cell_length_b                   12.5892(16)
_cell_length_c                   20.661(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2555.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    19300
_cell_measurement_theta_min      2.630
_cell_measurement_theta_max      27.436

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    2.493
_exptl_crystal_F_000             1580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    19.018
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.023
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_process_details   SHELTXPREP
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Turbo X-ray Source'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19300
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.630
_diffrn_reflns_theta_max         27.436
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3001
_reflns_number_gt                2385
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0155P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3001
_refine_ls_number_parameters     107
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0449
_refine_ls_wR_factor_gt          0.0426
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.58004(2) 0.11858(2) 0.7500 0.02185(7) Uani 1 2 d DS T P . .
U2 U 0.81424(2) -0.19823(2) 0.7500 0.01522(7) Uani 1 2 d S T P . .
U3 U 1.18872(2) -0.06394(2) 0.7500 0.02311(8) Uani 1 2 d S T P . .
F1 F 0.6732(3) -0.0512(2) 0.7500 0.0307(10) Uani 1 2 d S T P A .
F2 F 1.0535(3) -0.2212(3) 0.7500 0.0304(10) Uani 1 2 d S T P A .
F3 F 0.9528(3) -0.0422(3) 0.7500 0.0262(10) Uani 1 2 d S T P A .
F4 F 1.1503(3) 0.1188(2) 0.7500 0.0311(10) Uani 1 2 d S T P A .
F5 F 0.3977(4) 0.2308(3) 0.7500 0.0454(12) Uani 1 2 d S TU P A .
F6 F 1.3286(4) -0.2096(3) 0.7500 0.0714(17) Uani 1 2 d S TU P A .
F7 F 0.3994(4) 0.0103(3) 0.7500 0.0712(17) Uani 1 2 d S TU P A .
O1 O 0.8173(3) -0.1975(3) 0.66541(18) 0.0370(9) Uani 1 1 d . . . . .
O2 O 1.1871(4) -0.0645(3) 0.6652(2) 0.0534(12) Uani 1 1 d . . . . .
O3A O 0.5382(13) 0.1092(6) 0.6622(4) 0.039(3) Uani 0.52(2) 1 d D . P A 1
O3B O 0.6237(12) 0.1297(7) 0.6728(4) 0.038(3) Uani 0.48(2) 1 d D U P A 2
O4 O 0.8177(6) 0.1177(4) 0.7047(3) 0.0271(16) Uani 0.5 1 d . . P A .


_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 O3B 1.658(8) . ?
U1 O3B 1.658(8) 6_557 ?
U1 O3A 1.863(8) . ?
U1 O3A 1.863(8) 6_557 ?
U1 F7 2.238(4) . ?
U1 F5 2.282(4) . ?
U1 F1 2.325(3) . ?
U1 F6 2.342(4) 3_756 ?
U1 O4 2.516(6) . ?
U1 O4 2.516(6) 6_557 ?
U2 O1 1.748(4) 6_557 ?
U2 O1 1.748(4) . ?
U2 F5 2.265(4) 3_646 ?
U2 F1 2.312(3) . ?
U2 F4 2.329(3) 3_746 ?
U2 F2 2.368(3) . ?
U2 F3 2.390(3) . ?
U3 O2 1.751(4) 6_557 ?
U3 O2 1.751(4) . ?
U3 F7 2.271(4) 1_655 ?
U3 F6 2.291(4) . ?
U3 F4 2.332(3) . ?
U3 F3 2.333(3) . ?
U3 F2 2.384(3) . ?
F4 U2 2.329(3) 3_756 ?
F5 U2 2.266(4) 3_656 ?
F6 U1 2.342(4) 3_746 ?
F7 U3 2.271(4) 1_455 ?

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
O3B U1 O3B 148.4(10) . 6_557 ?
O3A U1 O3A 153.4(8) . 6_557 ?
O3B U1 F7 104.9(5) . . ?
O3B U1 F7 104.9(5) 6_557 . ?
O3A U1 F7 77.6(4) . . ?
O3A U1 F7 77.6(4) 6_557 . ?
O3B U1 F5 98.7(3) . . ?
O3B U1 F5 98.7(3) 6_557 . ?
O3A U1 F5 82.3(3) . . ?
O3A U1 F5 82.3(3) 6_557 . ?
F7 U1 F5 75.78(14) . . ?
O3B U1 F1 88.6(3) . . ?
O3B U1 F1 88.6(3) 6_557 . ?
O3A U1 F1 91.6(2) . . ?
O3A U1 F1 91.6(2) 6_557 . ?
F7 U1 F1 75.65(13) . . ?
F5 U1 F1 151.43(12) . . ?
O3B U1 F6 79.8(4) . 3_756 ?
O3B U1 F6 79.8(4) 6_557 3_756 ?
O3A U1 F6 98.2(3) . 3_756 ?
O3A U1 F6 98.2(3) 6_557 3_756 ?
F7 U1 F6 150.06(14) . 3_756 ?
F5 U1 F6 74.28(13) . 3_756 ?
F1 U1 F6 134.28(13) . 3_756 ?
O3B U1 O4 53.3(5) . . ?
O3B U1 O4 96.8(5) 6_557 . ?
O3A U1 O4 80.9(4) . . ?
O3A U1 O4 124.5(4) 6_557 . ?
F7 U1 O4 137.20(15) . . ?
F5 U1 O4 137.00(15) . . ?
F1 U1 O4 68.34(14) . . ?
F6 U1 O4 69.39(15) 3_756 . ?
O3B U1 O4 96.8(5) . 6_557 ?
O3B U1 O4 53.3(5) 6_557 6_557 ?
O3A U1 O4 124.5(4) . 6_557 ?
O3A U1 O4 80.9(4) 6_557 6_557 ?
F7 U1 O4 137.20(15) . 6_557 ?
F5 U1 O4 137.00(15) . 6_557 ?
F1 U1 O4 68.34(14) . 6_557 ?
F6 U1 O4 69.39(15) 3_756 6_557 ?
O4 U1 O4 43.7(3) . 6_557 ?
O1 U2 O1 177.9(2) 6_557 . ?
O1 U2 F5 91.04(11) 6_557 3_646 ?
O1 U2 F5 91.04(11) . 3_646 ?
O1 U2 F1 90.36(10) 6_557 . ?
O1 U2 F1 90.36(10) . . ?
F5 U2 F1 76.40(13) 3_646 . ?
O1 U2 F4 90.15(10) 6_557 3_746 ?
O1 U2 F4 90.15(10) . 3_746 ?
F5 U2 F4 75.39(12) 3_646 3_746 ?
F1 U2 F4 151.78(12) . 3_746 ?
O1 U2 F2 89.04(11) 6_557 . ?
O1 U2 F2 89.04(11) . . ?
F5 U2 F2 149.76(12) 3_646 . ?
F1 U2 F2 133.84(12) . . ?
F4 U2 F2 74.37(11) 3_746 . ?
O1 U2 F3 89.18(11) 6_557 . ?
O1 U2 F3 89.18(11) . . ?
F5 U2 F3 147.95(12) 3_646 . ?
F1 U2 F3 71.56(12) . . ?
F4 U2 F3 136.66(11) 3_746 . ?
F2 U2 F3 62.29(11) . . ?
O2 U3 O2 178.9(3) 6_557 . ?
O2 U3 F7 90.57(13) 6_557 1_655 ?
O2 U3 F7 90.57(13) . 1_655 ?
O2 U3 F6 90.13(12) 6_557 . ?
O2 U3 F6 90.13(12) . . ?
F7 U3 F6 77.49(15) 1_655 . ?
O2 U3 F4 90.14(11) 6_557 . ?
O2 U3 F4 90.14(11) . . ?
F7 U3 F4 75.00(13) 1_655 . ?
F6 U3 F4 152.49(13) . . ?
O2 U3 F3 89.50(13) 6_557 . ?
O2 U3 F3 89.50(13) . . ?
F7 U3 F3 148.95(13) 1_655 . ?
F6 U3 F3 133.56(13) . . ?
F4 U3 F3 73.94(11) . . ?
O2 U3 F2 89.52(12) 6_557 . ?
O2 U3 F2 89.52(12) . . ?
F7 U3 F2 148.18(13) 1_655 . ?
F6 U3 F2 70.69(13) . . ?
F4 U3 F2 136.82(11) . . ?
F3 U3 F2 62.88(11) . . ?
U2 F1 U1 166.34(17) . . ?
U2 F2 U3 116.84(14) . . ?
U3 F3 U2 118.00(13) . . ?
U2 F4 U3 162.07(15) 3_756 . ?
U2 F5 U1 164.96(18) 3_656 . ?
U3 F6 U1 165.71(19) . 3_746 ?
U1 F7 U3 166.8(2) . 1_455 ?

_refine_diff_density_max         1.325
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.156



####################################################################### 
# 
# 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_EtUF-2
_database_code_depnum_ccdc_archive 'CCDC 1813086'
_audit_update_record             
;
2018-08-08 deposited with the CCDC.
2018-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'Tetraethylammonium uranyl oxyfluoride'
_chemical_melting_point          N/A
_chemical_formula_moiety         C8H20F3NO2U
_chemical_formula_sum            'C8 H20 F3 N O2 U'
_chemical_formula_weight         457.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   14.5685(15)
_cell_length_b                   12.8961(13)
_cell_length_c                   14.6415(14)
_cell_angle_alpha                90
_cell_angle_beta                 110.215(3)
_cell_angle_gamma                90
_cell_volume                     2581.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    26959
_cell_measurement_theta_min      2.171
_cell_measurement_theta_max      27.578

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    2.353
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    12.596
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_T_max  0.668
_exptl_absorpt_process_details   SHELTXPREP
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Turbo X-ray Source'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26959
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.171
_diffrn_reflns_theta_max         27.578
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2991
_reflns_number_gt                2713
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0145P)²+35.0858P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2991
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0657
_refine_ls_wR_factor_gt          0.0644
_refine_ls_goodness_of_fit_ref   1.333
_refine_ls_restrained_S_all      1.333
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.55234(2) 0.50981(2) 0.39360(2) 0.01454(7) Uani 1 1 d . . . . .
F1 F 0.5842(3) 0.5088(2) 0.5601(2) 0.0211(7) Uani 1 1 d . . . . .
F2 F 0.4170(3) 0.5057(3) 0.2531(2) 0.0218(7) Uani 1 1 d . . . . .
F3 F 0.7093(3) 0.5303(3) 0.4429(3) 0.0303(8) Uani 1 1 d . . . . .
O1 O 0.5647(3) 0.3715(3) 0.3966(3) 0.0252(9) Uani 1 1 d . . . . .
O2 O 0.5363(3) 0.6476(3) 0.3912(3) 0.0248(9) Uani 1 1 d . . . . .
N1 N 0.7432(4) 0.7600(4) 0.2367(4) 0.0323(13) Uani 1 1 d . . . . .
C1 C 0.7238(5) 0.8547(6) 0.1717(5) 0.0361(16) Uani 1 1 d . . . . .
H1A H 0.7701 0.8551 0.1374 0.043 Uiso 1 1 calc R U . . .
H1B H 0.7362 0.9161 0.2125 0.043 Uiso 1 1 calc R U . . .
C2 C 0.7316(6) 0.6623(6) 0.1775(6) 0.0386(17) Uani 1 1 d . . . . .
H2A H 0.7378 0.6035 0.2206 0.046 Uiso 1 1 calc R U . . .
H2B H 0.6658 0.6610 0.1301 0.046 Uiso 1 1 calc R U . . .
C3 C 0.6716(6) 0.7522(6) 0.2905(6) 0.0422(19) Uani 1 1 d . . . . .
H3A H 0.6900 0.6937 0.3347 0.051 Uiso 1 1 calc R U . . .
H3B H 0.6071 0.7379 0.2436 0.051 Uiso 1 1 calc R U . . .
C4 C 0.8470(6) 0.7718(7) 0.3071(6) 0.0440(19) Uani 1 1 d . . . . .
H4A H 0.8504 0.8337 0.3457 0.053 Uiso 1 1 calc R U . . .
H4B H 0.8900 0.7822 0.2699 0.053 Uiso 1 1 calc R U . . .
C5 C 0.8024(7) 0.6480(7) 0.1246(7) 0.053(2) Uani 1 1 d . . . . .
H5A H 0.7888 0.5838 0.0893 0.080 Uiso 1 1 calc R U . . .
H5B H 0.7957 0.7044 0.0799 0.080 Uiso 1 1 calc R U . . .
H5C H 0.8679 0.6468 0.1707 0.080 Uiso 1 1 calc R U . . .
C6 C 0.6212(6) 0.8625(8) 0.0972(7) 0.058(2) Uani 1 1 d . . . . .
H6A H 0.6157 0.9246 0.0595 0.087 Uiso 1 1 calc R U . . .
H6B H 0.6085 0.8033 0.0548 0.087 Uiso 1 1 calc R U . . .
H6C H 0.5745 0.8644 0.1301 0.087 Uiso 1 1 calc R U . . .
C7 C 0.8852(8) 0.6805(9) 0.3758(8) 0.078(4) Uani 1 1 d . . . . .
H7A H 0.9510 0.6944 0.4177 0.117 Uiso 1 1 calc R U . . .
H7B H 0.8444 0.6706 0.4145 0.117 Uiso 1 1 calc R U . . .
H7C H 0.8841 0.6190 0.3386 0.117 Uiso 1 1 calc R U . . .
C8 C 0.6653(9) 0.8489(8) 0.3486(8) 0.076(4) Uani 1 1 d . . . . .
H8A H 0.6184 0.8374 0.3803 0.114 Uiso 1 1 calc R U . . .
H8B H 0.7282 0.8627 0.3967 0.114 Uiso 1 1 calc R U . . .
H8C H 0.6452 0.9071 0.3054 0.114 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O2 1.791(4) . ?
U1 O1 1.791(4) . ?
U1 F3 2.163(3) . ?
U1 F2 2.306(3) . ?
U1 F1 2.319(3) . ?
U1 F1 2.325(3) 5_666 ?
U1 F2 2.341(3) 2_655 ?
F1 U1 2.325(3) 5_666 ?
F2 U1 2.341(3) 2_655 ?
N1 C2 1.505(9) . ?
N1 C3 1.513(9) . ?
N1 C1 1.514(9) . ?
N1 C4 1.514(9) . ?
C1 C6 1.519(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C5 1.500(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C8 1.531(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C7 1.524(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 U1 O1 178.14(19) . . ?
O2 U1 F3 90.07(18) . . ?
O1 U1 F3 91.60(18) . . ?
O2 U1 F2 86.56(16) . . ?
O1 U1 F2 92.64(16) . . ?
F3 U1 F2 141.27(12) . . ?
O2 U1 F1 90.18(16) . . ?
O1 U1 F1 89.27(16) . . ?
F3 U1 F1 81.08(13) . . ?
F2 U1 F1 137.43(11) . . ?
O2 U1 F1 89.37(16) . 5_666 ?
O1 U1 F1 88.79(16) . 5_666 ?
F3 U1 F1 145.84(12) . 5_666 ?
F2 U1 F1 72.75(11) . 5_666 ?
F1 U1 F1 64.78(14) . 5_666 ?
O2 U1 F2 94.01(16) . 2_655 ?
O1 U1 F2 87.14(16) . 2_655 ?
F3 U1 F2 78.14(13) . 2_655 ?
F2 U1 F2 63.67(14) . 2_655 ?
F1 U1 F2 158.79(12) . 2_655 ?
F1 U1 F2 135.95(12) 5_666 2_655 ?
U1 F1 U1 115.22(14) . 5_666 ?
U1 F2 U1 116.26(14) . 2_655 ?
C2 N1 C3 106.4(5) . . ?
C2 N1 C1 110.8(5) . . ?
C3 N1 C1 111.6(6) . . ?
C2 N1 C4 111.3(6) . . ?
C3 N1 C4 111.0(6) . . ?
C1 N1 C4 105.8(5) . . ?
N1 C1 C6 115.4(6) . . ?
N1 C1 H1A 108.4 . . ?
C6 C1 H1A 108.4 . . ?
N1 C1 H1B 108.4 . . ?
C6 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
C5 C2 N1 116.0(6) . . ?
C5 C2 H2A 108.3 . . ?
N1 C2 H2A 108.3 . . ?
C5 C2 H2B 108.3 . . ?
N1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
N1 C3 C8 114.9(6) . . ?
N1 C3 H3A 108.6 . . ?
C8 C3 H3A 108.6 . . ?
N1 C3 H3B 108.6 . . ?
C8 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
N1 C4 C7 115.0(6) . . ?
N1 C4 H4A 108.5 . . ?
C7 C4 H4A 108.5 . . ?
N1 C4 H4B 108.5 . . ?
C7 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_refine_diff_density_max         1.769
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.222

####################################################################### 
# 
# 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_EtUF-1
_database_code_depnum_ccdc_archive 'CCDC 1813085'
_audit_update_record             
;
2018-08-08 deposited with the CCDC.
2018-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'Tetraethylammonium uranyl oxyfluoride'
_chemical_melting_point          N/A
_chemical_formula_moiety         C16H40F10N2O11U4
_chemical_formula_sum            'C16 H40 F10 N2 O11 U4'
_chemical_formula_weight         1578.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   13.8413(18)
_cell_length_b                   15.531(2)
_cell_length_c                   16.556(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.762(4)
_cell_angle_gamma                90
_cell_volume                     3517.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    96180
_cell_measurement_theta_min      2.218
_cell_measurement_theta_max      27.573

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    2.981
_exptl_crystal_F_000             2784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    18.458
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.017
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_process_details   SHELTXPREP
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Turbo X-ray Source'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            96180
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.218
_diffrn_reflns_theta_max         27.573
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8114
_reflns_number_gt                7055
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²+28.5817P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8114
_refine_ls_number_parameters     388
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0774
_refine_ls_wR_factor_gt          0.0747
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_restrained_S_all      1.196
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.51805(2) 0.11588(2) 0.25961(2) 0.01441(7) Uani 1 1 d . . . . .
U2 U 0.40908(2) 0.39122(2) 0.23309(2) 0.01509(7) Uani 1 1 d . . . . .
U3 U 0.54488(2) 0.65736(2) 0.26106(2) 0.01493(7) Uani 1 1 d . . . . .
U4 U 0.37389(2) 0.85325(2) 0.27478(2) 0.01595(7) Uani 1 1 d . . . . .
F1 F 0.5310(3) 0.8058(3) 0.2803(3) 0.0270(11) Uani 1 1 d . . . . .
F2 F 0.5737(3) 0.3884(3) 0.2341(3) 0.0281(11) Uani 1 1 d . . . . .
F3 F 0.2215(3) 0.7937(3) 0.2679(4) 0.0350(13) Uani 1 1 d . . . . .
F4 F 0.3848(3) 0.7036(3) 0.2661(3) 0.0284(11) Uani 1 1 d . . . . .
F5 F 0.4572(3) 0.9806(3) 0.2803(3) 0.0282(10) Uani 1 1 d . U . . .
F6 F 0.4511(4) 0.5336(3) 0.2377(3) 0.0320(11) Uani 1 1 d . U . . .
F7 F 0.6596(3) 0.0496(3) 0.2806(3) 0.0321(12) Uani 1 1 d . . . . .
F8 F 0.2538(3) 0.4577(3) 0.2278(3) 0.0314(12) Uani 1 1 d . . . . .
F9 F 0.4540(3) 0.2494(3) 0.2286(3) 0.0330(11) Uani 1 1 d . U . . .
F10 F 0.6926(4) 0.7090(4) 0.2733(4) 0.0473(14) Uani 1 1 d . U . . .
O1 O 0.3879(5) 0.8495(4) 0.3828(4) 0.0341(14) Uani 1 1 d . . . . .
O2 O 0.3921(5) 0.3930(4) 0.1250(4) 0.0324(14) Uani 1 1 d . . . . .
O3 O 0.5209(4) 0.1366(4) 0.3650(4) 0.0315(14) Uani 1 1 d . . . . .
O4 O 0.5607(5) 0.6405(4) 0.3678(4) 0.0420(16) Uani 1 1 d . . . . .
O5 O 0.5107(4) 0.0956(4) 0.1540(4) 0.0323(14) Uani 1 1 d . . . . .
O6 O 0.5274(5) 0.6731(4) 0.1534(4) 0.0373(15) Uani 1 1 d . . . . .
O7 O 0.3592(4) 0.8567(4) 0.1671(4) 0.0319(14) Uani 1 1 d . . . . .
O8 O 0.4260(4) 0.3903(4) 0.3402(4) 0.0353(15) Uani 1 1 d . . . . .
OW1 O 0.3323(4) 0.1167(3) 0.2419(4) 0.0293(14) Uani 1 1 d . . . . .
OW2 O 0.6408(4) 0.2273(3) 0.2593(4) 0.0307(14) Uani 1 1 d . . . . .
OW3 O 0.6595(4) 0.5377(3) 0.2534(4) 0.0262(13) Uani 1 1 d . . . . .
N1 N 0.2649(5) 0.6281(4) -0.0142(4) 0.0201(13) Uani 1 1 d . . . . .
N2 N 0.2386(5) 0.6139(5) 0.5300(4) 0.0313(17) Uani 1 1 d . . . . .
C1 C 0.3348(7) 0.5575(5) 0.0168(5) 0.0298(19) Uani 1 1 d . . . . .
H1A H 0.3034 0.5201 0.0518 0.036 Uiso 1 1 calc R U . . .
H1B H 0.3914 0.5830 0.0500 0.036 Uiso 1 1 calc R U . . .
C2 C 0.1730(6) 0.5924(6) -0.0641(6) 0.034(2) Uani 1 1 d . . . . .
H2A H 0.1314 0.6402 -0.0848 0.040 Uiso 1 1 calc R U . . .
H2B H 0.1910 0.5622 -0.1109 0.040 Uiso 1 1 calc R U . . .
C5 C 0.2102(7) 0.6959(7) 0.4826(6) 0.043(2) Uani 1 1 d . . . . .
H5A H 0.1398 0.6963 0.4666 0.051 Uiso 1 1 calc R U . . .
H5B H 0.2395 0.6949 0.4329 0.051 Uiso 1 1 calc R U . . .
C16 C 0.4087(9) 0.6123(12) 0.4871(9) 0.096(6) Uani 1 1 d . . . . .
H16A H 0.4769 0.6090 0.5091 0.145 Uiso 1 1 calc R U . . .
H16B H 0.3915 0.5646 0.4509 0.145 Uiso 1 1 calc R U . . .
H16C H 0.3960 0.6653 0.4575 0.145 Uiso 1 1 calc R U . . .
C3 C 0.2405(6) 0.6755(6) 0.0598(5) 0.0300(19) Uani 1 1 d . . . . .
H3A H 0.2206 0.6333 0.0973 0.036 Uiso 1 1 calc R U . . .
H3B H 0.2997 0.7026 0.0870 0.036 Uiso 1 1 calc R U . . .
C12 C 0.1150(8) 0.5324(7) -0.0194(7) 0.055(3) Uani 1 1 d . . . . .
H12A H 0.0583 0.5131 -0.0556 0.082 Uiso 1 1 calc R U . . .
H12B H 0.1546 0.4837 0.0000 0.082 Uiso 1 1 calc R U . . .
H12C H 0.0948 0.5619 0.0262 0.082 Uiso 1 1 calc R U . . .
C6 C 0.2022(8) 0.5393(7) 0.4760(6) 0.047(3) Uani 1 1 d . . . . .
H6A H 0.2355 0.5398 0.4285 0.056 Uiso 1 1 calc R U . . .
H6B H 0.1330 0.5474 0.4569 0.056 Uiso 1 1 calc R U . . .
C11 C 0.3699(8) 0.5028(6) -0.0492(6) 0.045(2) Uani 1 1 d . . . . .
H11A H 0.4141 0.4595 -0.0242 0.067 Uiso 1 1 calc R U . . .
H11B H 0.3149 0.4758 -0.0817 0.067 Uiso 1 1 calc R U . . .
H11C H 0.4030 0.5388 -0.0835 0.067 Uiso 1 1 calc R U . . .
C10 C 0.1628(8) 0.7426(6) 0.0446(7) 0.049(3) Uani 1 1 d . . . . .
H10A H 0.1534 0.7683 0.0955 0.074 Uiso 1 1 calc R U . . .
H10B H 0.1822 0.7860 0.0091 0.074 Uiso 1 1 calc R U . . .
H10C H 0.1028 0.7166 0.0193 0.074 Uiso 1 1 calc R U . . .
C7 C 0.3484(7) 0.6092(8) 0.5563(6) 0.048(3) Uani 1 1 d . . . . .
H7A H 0.3636 0.5562 0.5866 0.057 Uiso 1 1 calc R U . . .
H7B H 0.3681 0.6567 0.5932 0.057 Uiso 1 1 calc R U . . .
C4 C 0.3097(7) 0.6881(6) -0.0695(5) 0.033(2) Uani 1 1 d . . . . .
H4A H 0.2635 0.7341 -0.0861 0.040 Uiso 1 1 calc R U . . .
H4B H 0.3188 0.6567 -0.1184 0.040 Uiso 1 1 calc R U . . .
C8 C 0.1952(7) 0.6121(6) 0.6084(5) 0.033(2) Uani 1 1 d . . . . .
H8A H 0.2203 0.6609 0.6416 0.039 Uiso 1 1 calc R U . . .
H8B H 0.2174 0.5602 0.6383 0.039 Uiso 1 1 calc R U . . .
C15 C 0.0850(8) 0.6145(7) 0.5972(8) 0.055(3) Uani 1 1 d . . . . .
H15A H 0.0636 0.6131 0.6497 0.083 Uiso 1 1 calc R U . . .
H15B H 0.0621 0.6663 0.5691 0.083 Uiso 1 1 calc R U . . .
H15C H 0.0591 0.5655 0.5657 0.083 Uiso 1 1 calc R U . . .
C14 C 0.2167(11) 0.4513(8) 0.5167(8) 0.077(5) Uani 1 1 d . . . . .
H14A H 0.1916 0.4075 0.4782 0.116 Uiso 1 1 calc R U . . .
H14B H 0.2851 0.4417 0.5345 0.116 Uiso 1 1 calc R U . . .
H14C H 0.1825 0.4494 0.5629 0.116 Uiso 1 1 calc R U . . .
C13 C 0.2400(11) 0.7787(8) 0.5280(8) 0.069(4) Uani 1 1 d . . . . .
H13A H 0.2192 0.8270 0.4936 0.103 Uiso 1 1 calc R U . . .
H13B H 0.2099 0.7814 0.5765 0.103 Uiso 1 1 calc R U . . .
H13C H 0.3098 0.7801 0.5428 0.103 Uiso 1 1 calc R U . . .
C9 C 0.4060(8) 0.7281(7) -0.0340(7) 0.053(3) Uani 1 1 d . . . . .
H9A H 0.4281 0.7650 -0.0740 0.079 Uiso 1 1 calc R U . . .
H9B H 0.3979 0.7612 0.0134 0.079 Uiso 1 1 calc R U . . .
H9C H 0.4534 0.6835 -0.0189 0.079 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O5 1.764(6) . ?
U1 O3 1.768(6) . ?
U1 F7 2.194(4) . ?
U1 F9 2.283(5) . ?
U1 F5 2.309(5) 1_545 ?
U1 OW2 2.426(5) . ?
U1 OW1 2.544(5) . ?
U2 O8 1.753(6) . ?
U2 O2 1.769(6) . ?
U2 F2 2.277(4) . ?
U2 F6 2.284(5) . ?
U2 F9 2.293(5) . ?
U2 F3 2.356(4) 2_545 ?
U2 F8 2.374(4) . ?
U3 O4 1.767(6) . ?
U3 O6 1.778(6) . ?
U3 F10 2.178(6) . ?
U3 F6 2.319(5) . ?
U3 F1 2.340(4) . ?
U3 F4 2.343(4) . ?
U3 OW3 2.459(5) . ?
U4 O7 1.764(6) . ?
U4 O1 1.771(6) . ?
U4 F5 2.284(5) . ?
U4 F1 2.284(4) . ?
U4 F3 2.290(4) . ?
U4 F4 2.334(4) . ?
U4 F8 2.394(4) 2 ?
F3 U2 2.356(4) 2 ?
F5 U1 2.309(4) 1_565 ?
F8 U4 2.394(4) 2_545 ?
N1 C1 1.501(10) . ?
N1 C4 1.504(10) . ?
N1 C3 1.510(10) . ?
N1 C2 1.513(10) . ?
N2 C6 1.503(12) . ?
N2 C8 1.510(11) . ?
N2 C5 1.517(12) . ?
N2 C7 1.517(12) . ?
C1 C11 1.520(13) . ?
C2 C12 1.498(13) . ?
C5 C13 1.515(16) . ?
C16 C7 1.518(15) . ?
C3 C10 1.491(13) . ?
C6 C14 1.523(16) . ?
C4 C9 1.506(13) . ?
C8 C15 1.510(13) . ?

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
O5 U1 O3 178.0(3) . . ?
O5 U1 F7 89.4(2) . . ?
O3 U1 F7 92.5(2) . . ?
O5 U1 F9 88.7(2) . . ?
O3 U1 F9 90.4(2) . . ?
F7 U1 F9 140.25(17) . . ?
O5 U1 F5 91.0(2) . 1_545 ?
O3 U1 F5 88.4(2) . 1_545 ?
F7 U1 F5 83.51(17) . 1_545 ?
F9 U1 F5 136.21(16) . 1_545 ?
O5 U1 OW2 93.4(3) . . ?
O3 U1 OW2 87.8(2) . . ?
F7 U1 OW2 74.09(17) . . ?
F9 U1 OW2 66.42(17) . . ?
F5 U1 OW2 157.09(18) 1_545 . ?
O5 U1 OW1 89.0(2) . . ?
O3 U1 OW1 89.0(2) . . ?
F7 U1 OW1 152.10(17) . . ?
F9 U1 OW1 67.53(17) . . ?
F5 U1 OW1 68.68(16) 1_545 . ?
OW2 U1 OW1 133.81(17) . . ?
O8 U2 O2 179.5(3) . . ?
O8 U2 F2 90.8(2) . . ?
O2 U2 F2 89.2(2) . . ?
O8 U2 F6 88.8(2) . . ?
O2 U2 F6 90.7(2) . . ?
F2 U2 F6 76.64(16) . . ?
O8 U2 F9 91.7(2) . . ?
O2 U2 F9 88.7(2) . . ?
F2 U2 F9 72.92(16) . . ?
F6 U2 F9 149.56(17) . . ?
O8 U2 F3 89.2(2) . 2_545 ?
O2 U2 F3 91.1(2) . 2_545 ?
F2 U2 F3 138.90(15) . 2_545 ?
F6 U2 F3 144.43(16) . 2_545 ?
F9 U2 F3 66.00(15) . 2_545 ?
O8 U2 F8 91.2(2) . . ?
O2 U2 F8 88.6(2) . . ?
F2 U2 F8 155.25(15) . . ?
F6 U2 F8 78.74(16) . . ?
F9 U2 F8 131.65(15) . . ?
F3 U2 F8 65.80(14) 2_545 . ?
O4 U3 O6 179.1(3) . . ?
O4 U3 F10 89.4(3) . . ?
O6 U3 F10 91.4(3) . . ?
O4 U3 F6 91.4(3) . . ?
O6 U3 F6 87.7(2) . . ?
F10 U3 F6 144.61(19) . . ?
O4 U3 F1 90.6(3) . . ?
O6 U3 F1 90.0(2) . . ?
F10 U3 F1 73.71(18) . . ?
F6 U3 F1 141.64(16) . . ?
O4 U3 F4 89.1(3) . . ?
O6 U3 F4 90.5(3) . . ?
F10 U3 F4 139.77(18) . . ?
F6 U3 F4 75.63(16) . . ?
F1 U3 F4 66.11(14) . . ?
O4 U3 OW3 87.5(3) . . ?
O6 U3 OW3 92.4(3) . . ?
F10 U3 OW3 71.3(2) . . ?
F6 U3 OW3 73.39(17) . . ?
F1 U3 OW3 144.97(16) . . ?
F4 U3 OW3 148.73(16) . . ?
O7 U4 O1 179.6(3) . . ?
O7 U4 F5 89.7(2) . . ?
O1 U4 F5 90.7(2) . . ?
O7 U4 F1 90.8(2) . . ?
O1 U4 F1 89.5(2) . . ?
F5 U4 F1 78.82(15) . . ?
O7 U4 F3 89.9(2) . . ?
O1 U4 F3 89.7(2) . . ?
F5 U4 F3 143.81(16) . . ?
F1 U4 F3 137.37(15) . . ?
O7 U4 F4 88.1(2) . . ?
O1 U4 F4 91.8(2) . . ?
F5 U4 F4 145.83(15) . . ?
F1 U4 F4 67.13(14) . . ?
F3 U4 F4 70.29(15) . . ?
O7 U4 F8 89.4(2) . 2 ?
O1 U4 F8 90.4(2) . 2 ?
F5 U4 F8 77.34(15) . 2 ?
F1 U4 F8 156.16(14) . 2 ?
F3 U4 F8 66.48(15) . 2 ?
F4 U4 F8 136.70(14) . 2 ?
U4 F1 U3 114.20(17) . . ?
U4 F3 U2 116.13(18) . 2 ?
U4 F4 U3 112.21(17) . . ?
U4 F5 U1 167.3(2) . 1_565 ?
U2 F6 U3 160.2(2) . . ?
U2 F8 U4 111.58(16) . 2_545 ?
U1 F9 U2 164.4(3) . . ?
C1 N1 C4 110.9(6) . . ?
C1 N1 C3 106.9(6) . . ?
C4 N1 C3 110.9(6) . . ?
C1 N1 C2 111.3(6) . . ?
C4 N1 C2 106.6(6) . . ?
C3 N1 C2 110.4(6) . . ?
C6 N2 C8 110.8(8) . . ?
C6 N2 C5 107.5(7) . . ?
C8 N2 C5 110.8(7) . . ?
C6 N2 C7 111.4(8) . . ?
C8 N2 C7 105.4(7) . . ?
C5 N2 C7 111.0(8) . . ?
N1 C1 C11 115.0(7) . . ?
C12 C2 N1 115.4(8) . . ?
N2 C5 C13 115.2(8) . . ?
C10 C3 N1 116.6(8) . . ?
N2 C6 C14 114.7(8) . . ?
N2 C7 C16 115.1(9) . . ?
N1 C4 C9 116.1(7) . . ?
N2 C8 C15 114.9(8) . . ?

_refine_diff_density_max         1.977
_refine_diff_density_min         -2.347
_refine_diff_density_rms         0.643

####################################################################### 
# 
# 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_BuUF-2
_database_code_depnum_ccdc_archive 'CCDC 1843502'
_audit_update_record             
;
2018-08-08 deposited with the CCDC.
2018-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'Tetrabutylammonium uranyl oxyfluoride'
_chemical_melting_point          N/A
_chemical_formula_moiety         'C32 H72 F16 N2 O17 U7'
_chemical_formula_sum            'C32 H72 F16 N2 O17 U7'
_chemical_formula_weight         2727.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7727(10)
_cell_length_b                   17.5281(19)
_cell_length_c                   19.726(2)
_cell_angle_alpha                73.920(5)
_cell_angle_beta                 87.943(4)
_cell_angle_gamma                78.166(4)
_cell_volume                     3177.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    141456
_cell_measurement_theta_min      1.075
_cell_measurement_theta_max      27.652

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'Not measured'
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    2.851
_exptl_crystal_F_000             2404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    17.874
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.029
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_process_details   SHELTXPREP
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Turbo X-ray Source'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            141456
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.075
_diffrn_reflns_theta_max         27.652
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14749
_reflns_number_gt                11792
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0810P)²+3.2828P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14749
_refine_ls_number_parameters     663
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1275
_refine_ls_wR_factor_gt          0.1161
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.21573(3) 0.74215(2) 0.12688(2) 0.01219(9) Uani 1 1 d . . . . .
U2 U 0.29611(3) 0.54784(2) 0.01004(2) 0.01550(9) Uani 1 1 d . . . . .
U3 U -0.13410(3) 0.63449(2) 0.07720(2) 0.01549(10) Uani 1 1 d . . . . .
U4 U 0.56911(3) 0.77988(2) 0.19900(2) 0.01577(10) Uani 1 1 d . . . . .
U5 U 1.12159(3) 0.95670(3) 0.43234(2) 0.01922(10) Uani 1 1 d . . . . .
U6 U 0.93065(3) 0.85061(2) 0.28040(2) 0.01439(9) Uani 1 1 d . . . . .
U7 U 1.51503(3) 0.89962(3) 0.37795(2) 0.02016(10) Uani 1 1 d . . . . .
F1 F 0.4589(5) 0.7346(4) 0.1164(3) 0.0236(14) Uani 1 1 d . . . . .
F2 F 1.3581(5) 0.9616(4) 0.4520(3) 0.0274(15) Uani 1 1 d . . . . .
F3 F 0.3225(5) 0.8051(4) 0.1975(3) 0.0250(14) Uani 1 1 d . . . . .
F4 F 0.7730(5) 0.7850(4) 0.2513(3) 0.0229(13) Uani 1 1 d . . . . .
F5 F 0.4686(6) 0.4441(4) -0.0172(4) 0.0295(15) Uani 1 1 d . . . . .
F6 F 0.7437(6) 0.7204(4) 0.1394(3) 0.0294(15) Uani 1 1 d . . . . .
F7 F 0.0435(6) 0.8032(4) 0.1906(3) 0.0278(15) Uani 1 1 d . . . . .
F8 F 0.0190(6) 0.7137(4) 0.0923(3) 0.0297(15) Uani 1 1 d . . . . .
F9 F 0.9881(6) 0.9217(4) 0.3581(3) 0.0327(17) Uani 1 1 d . . . . .
F10 F 1.5045(6) 0.8405(5) 0.2896(4) 0.0393(19) Uani 1 1 d . . . . .
F11 F 0.1840(6) 0.4638(4) -0.0285(4) 0.0343(17) Uani 1 1 d . . . . .
F12 F 0.0650(5) 0.6004(4) 0.0175(3) 0.0279(15) Uani 1 1 d . . . . .
F13 F 0.8940(5) 0.9850(4) 0.4736(3) 0.0226(13) Uani 1 1 d . . . . .
F14 F 0.2904(5) 0.6613(3) 0.0510(3) 0.0229(13) Uani 1 1 d . . . . .
F15 F 1.7456(6) 0.8639(4) 0.3569(3) 0.0281(15) Uani 1 1 d . . . . .
F16 F 1.2783(7) 0.9044(4) 0.3581(4) 0.0354(15) Uani 1 1 d . U . . .
O1 O 0.1918(7) 0.8317(4) 0.0573(3) 0.0165(14) Uani 1 1 d . . . . .
O2 O 1.5251(8) 0.8055(5) 0.4419(4) 0.0328(19) Uani 1 1 d . . . . .
O3 O 1.1005(8) 1.0550(5) 0.3727(4) 0.0334(19) Uani 1 1 d . . . . .
O4 O 0.8405(7) 0.9415(4) 0.2211(4) 0.0266(17) Uani 1 1 d . . . . .
O5 O 0.2423(7) 0.6520(5) 0.1980(4) 0.0267(17) Uani 1 1 d . U . . .
O6 O -0.2040(7) 0.7084(5) -0.0015(4) 0.0279(18) Uani 1 1 d . . . . .
O7 O 0.5696(7) 0.6833(5) 0.2591(4) 0.0301(18) Uani 1 1 d . . . . .
O8 O 0.5632(8) 0.8761(5) 0.1383(4) 0.0324(19) Uani 1 1 d . . . . .
O9 O 1.1450(8) 0.8594(5) 0.4927(5) 0.037(2) Uani 1 1 d . . . . .
O10 O 1.0186(7) 0.7602(5) 0.3410(4) 0.0284(18) Uani 1 1 d . . . . .
O11 O 0.3012(9) 0.4883(5) 0.0986(4) 0.038(2) Uani 1 1 d . . . . .
O12 O 0.2950(7) 0.6067(5) -0.0784(4) 0.0297(18) Uani 1 1 d . . . . .
O13 O 1.5052(8) 0.9941(5) 0.3154(4) 0.038(2) Uani 1 1 d . . . . .
O14 O -0.0624(8) 0.5606(5) 0.1555(4) 0.036(2) Uani 1 1 d . . . . .
OW1 O 1.1430(6) 0.9052(4) 0.2463(4) 0.0218(16) Uani 1 1 d . . . . .
OW2 O -0.3637(7) 0.6032(5) 0.1120(5) 0.035(2) Uani 1 1 d . . . . .
OW3 O 1.6491(7) 0.9437(5) 0.4589(4) 0.036(2) Uani 1 1 d . . . . .
N1 N 0.9079(9) 1.1630(5) 0.1610(4) 0.0239(19) Uani 1 1 d . . . . .
N2 N 0.2778(11) 0.4754(6) 0.3591(5) 0.038(2) Uani 1 1 d . . . . .
C1 C 0.8693(12) 1.1322(7) 0.2377(5) 0.030(3) Uani 1 1 d . . . . .
H1A H 0.8361 1.0824 0.2432 0.036 Uiso 1 1 calc R U . . .
H1B H 0.9537 1.1187 0.2666 0.036 Uiso 1 1 calc R U . . .
C2 C 1.0063(11) 1.0936(7) 0.1424(6) 0.028(2) Uani 1 1 d . . . . .
H2A H 0.9584 1.0488 0.1497 0.034 Uiso 1 1 calc R U . . .
H2B H 1.0856 1.0759 0.1753 0.034 Uiso 1 1 calc R U . . .
C3 C 0.7759(11) 1.1917(7) 0.1140(6) 0.033(3) Uani 1 1 d . . . . .
H3A H 0.7200 1.2389 0.1253 0.039 Uiso 1 1 calc R U . . .
H3B H 0.8034 1.2088 0.0653 0.039 Uiso 1 1 calc R U . . .
C4 C 0.9764(12) 1.2358(7) 0.1500(6) 0.031(3) Uani 1 1 d . . . . .
H4A H 0.9136 1.2771 0.1665 0.037 Uiso 1 1 calc R U . . .
H4B H 0.9874 1.2579 0.0997 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3285(12) 0.5197(8) 0.4064(7) 0.038(3) Uani 1 1 d . . . . .
H5A H 0.2681 0.5165 0.4468 0.046 Uiso 1 1 calc R U . . .
H5B H 0.4217 0.4910 0.4240 0.046 Uiso 1 1 calc R U . . .
C6 C 0.3754(13) 0.4727(8) 0.2976(6) 0.039(3) Uani 1 1 d . . . . .
H6A H 0.3444 0.4401 0.2710 0.047 Uiso 1 1 calc R U . . .
H6B H 0.3653 0.5273 0.2667 0.047 Uiso 1 1 calc R U . . .
C7 C 0.1331(12) 0.5201(8) 0.3265(7) 0.039(3) Uani 1 1 d . . . . .
H7A H 0.1408 0.5732 0.2966 0.047 Uiso 1 1 calc R U . . .
H7B H 0.1038 0.4903 0.2968 0.047 Uiso 1 1 calc R U . . .
C8 C 0.2704(15) 0.3923(8) 0.4032(8) 0.048(3) Uani 1 1 d . . . . .
H8A H 0.2105 0.3972 0.4427 0.057 Uiso 1 1 calc R U . . .
H8B H 0.3633 0.3650 0.4223 0.057 Uiso 1 1 calc R U . . .
C9 C 1.0614(11) 1.1110(7) 0.0683(6) 0.029(3) Uani 1 1 d . . . . .
H9A H 1.1164 1.1526 0.0612 0.035 Uiso 1 1 calc R U . . .
H9B H 0.9837 1.1308 0.0345 0.035 Uiso 1 1 calc R U . . .
C10 C 0.6856(13) 1.1306(7) 0.1199(7) 0.038(3) Uani 1 1 d . . . . .
H10A H 0.6588 1.1120 0.1686 0.045 Uiso 1 1 calc R U . . .
H10B H 0.7387 1.0842 0.1063 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5558(12) 1.1657(9) 0.0736(8) 0.048(4) Uani 1 1 d . . . . .
H11A H 0.5078 1.2150 0.0844 0.057 Uiso 1 1 calc R U . . .
H11B H 0.5832 1.1802 0.0247 0.057 Uiso 1 1 calc R U . . .
C12 C 0.3335(14) 0.6065(8) 0.3737(7) 0.041(3) Uani 1 1 d . . . . .
H12A H 0.2410 0.6361 0.3557 0.050 Uiso 1 1 calc R U . . .
H12B H 0.3960 0.6105 0.3341 0.050 Uiso 1 1 calc R U . . .
C13 C 1.1192(14) 1.2191(9) 0.1869(8) 0.047(3) Uani 1 1 d . . . . .
H13A H 1.1864 1.1821 0.1676 0.056 Uiso 1 1 calc R U . . .
H13B H 1.1118 1.1942 0.2369 0.056 Uiso 1 1 calc R U . . .
C14 C 0.5285(14) 0.4397(8) 0.3156(7) 0.048(3) Uani 1 1 d . . . . .
H14A H 0.5403 0.3874 0.3505 0.058 Uiso 1 1 calc R U . . .
H14B H 0.5654 0.4762 0.3358 0.058 Uiso 1 1 calc R U . . .
C15 C 0.7209(15) 1.1456(9) 0.3403(7) 0.050(4) Uani 1 1 d . . . . .
H15A H 0.6905 1.0969 0.3383 0.061 Uiso 1 1 calc R U . . .
H15B H 0.8038 1.1288 0.3706 0.061 Uiso 1 1 calc R U . . .
C16 C 0.0211(14) 0.5307(10) 0.3805(7) 0.054(4) Uani 1 1 d . . . . .
H16A H 0.0528 0.5560 0.4134 0.064 Uiso 1 1 calc R U . . .
H16B H 0.0041 0.4781 0.4070 0.064 Uiso 1 1 calc R U . . .
C23 C 1.1521(14) 1.0335(9) 0.0567(8) 0.048(4) Uani 1 1 d . . . . .
H23A H 1.2326 1.0160 0.0887 0.057 Uiso 1 1 calc R U . . .
H23B H 1.0986 0.9908 0.0677 0.057 Uiso 1 1 calc R U . . .
C22 C 0.7608(15) 1.1888(8) 0.2662(6) 0.048(4) Uani 1 1 d . . . . .
H22A H 0.6785 1.2074 0.2354 0.057 Uiso 1 1 calc R U . . .
H22B H 0.7973 1.2358 0.2677 0.057 Uiso 1 1 calc R U . . .
C21 C -0.1136(13) 0.5834(9) 0.3435(7) 0.043(3) Uani 1 1 d . . . . .
H21A H -0.1507 0.5553 0.3147 0.052 Uiso 1 1 calc R U . . .
H21B H -0.0942 0.6335 0.3128 0.052 Uiso 1 1 calc R U . . .
C20 C 1.1692(16) 1.2995(9) 0.1756(7) 0.052(4) Uani 1 1 d . . . . .
H20A H 1.1598 1.3291 0.1260 0.063 Uiso 1 1 calc R U . . .
H20B H 1.1111 1.3325 0.2020 0.063 Uiso 1 1 calc R U . . .
C19 C 0.3831(16) 0.6452(10) 0.4258(9) 0.065(5) Uani 1 1 d . . . . .
H19A H 0.4718 0.6122 0.4464 0.078 Uiso 1 1 calc R U . . .
H19B H 0.4005 0.6979 0.3997 0.078 Uiso 1 1 calc R U . . .
C18 C 0.6096(18) 0.4307(10) 0.2492(9) 0.074(5) Uani 1 1 d . . . . .
H18A H 0.5819 0.3885 0.2331 0.089 Uiso 1 1 calc R U . . .
H18B H 0.5864 0.4811 0.2120 0.089 Uiso 1 1 calc R U . . .
C17 C 0.217(2) 0.3394(9) 0.3656(10) 0.074(5) Uani 1 1 d . . . . .
H17A H 0.2767 0.3337 0.3263 0.089 Uiso 1 1 calc R U . . .
H17B H 0.1236 0.3660 0.3465 0.089 Uiso 1 1 calc R U . . .
C32 C 1.2024(17) 1.0458(10) -0.0192(8) 0.065(5) Uani 1 1 d . . . . .
H32A H 1.2587 0.9959 -0.0241 0.098 Uiso 1 1 calc R U . . .
H32B H 1.1231 1.0619 -0.0510 0.098 Uiso 1 1 calc R U . . .
H32C H 1.2571 1.0871 -0.0300 0.098 Uiso 1 1 calc R U . . .
C31 C 0.6100(17) 1.1937(10) 0.3729(8) 0.068(5) Uani 1 1 d . . . . .
H31A H 0.5920 1.1618 0.4191 0.102 Uiso 1 1 calc R U . . .
H31B H 0.6397 1.2414 0.3766 0.102 Uiso 1 1 calc R U . . .
H31C H 0.5262 1.2094 0.3442 0.102 Uiso 1 1 calc R U . . .
C30 C 0.7635(16) 0.4098(11) 0.2634(11) 0.081(6) Uani 1 1 d . . . . .
H30A H 0.8114 0.4045 0.2211 0.121 Uiso 1 1 calc R U . . .
H30B H 0.7914 0.4520 0.2786 0.121 Uiso 1 1 calc R U . . .
H30C H 0.7869 0.3595 0.2997 0.121 Uiso 1 1 calc R U . . .
C29 C 0.4564(15) 1.1091(11) 0.0823(12) 0.087(7) Uani 1 1 d . . . . .
H29A H 0.3763 1.1349 0.0515 0.131 Uiso 1 1 calc R U . . .
H29B H 0.5023 1.0606 0.0706 0.131 Uiso 1 1 calc R U . . .
H29C H 0.4268 1.0955 0.1303 0.131 Uiso 1 1 calc R U . . .
C28 C -0.2227(15) 0.6027(12) 0.3978(8) 0.080(6) Uani 1 1 d . . . . .
H28A H -0.3068 0.6359 0.3735 0.120 Uiso 1 1 calc R U . . .
H28B H -0.2428 0.5531 0.4278 0.120 Uiso 1 1 calc R U . . .
H28C H -0.1864 0.6311 0.4259 0.120 Uiso 1 1 calc R U . . .
C27 C 1.3184(18) 1.2839(13) 0.1993(11) 0.096(7) Uani 1 1 d . . . . .
H27A H 1.3476 1.3346 0.1919 0.144 Uiso 1 1 calc R U . . .
H27B H 1.3274 1.2553 0.2486 0.144 Uiso 1 1 calc R U . . .
H27C H 1.3761 1.2518 0.1727 0.144 Uiso 1 1 calc R U . . .
C26 C 0.288(2) 0.6565(11) 0.4843(9) 0.080(6) Uani 1 1 d . . . . .
H26A H 0.3295 0.6813 0.5137 0.119 Uiso 1 1 calc R U . . .
H26B H 0.2002 0.6908 0.4650 0.119 Uiso 1 1 calc R U . . .
H26C H 0.2718 0.6048 0.5119 0.119 Uiso 1 1 calc R U . . .
C25 C 0.212(2) 0.2554(13) 0.4137(12) 0.098(6) Uani 1 1 d D U . . .
H25A H 0.2088 0.2187 0.3852 0.118 Uiso 1 1 calc R U . . .
H25B H 0.2957 0.2350 0.4432 0.118 Uiso 1 1 calc R U . . .
C24 C 0.091(3) 0.258(2) 0.4579(16) 0.184(14) Uiso 1 1 d D . . . .
H24A H 0.0901 0.2040 0.4876 0.276 Uiso 1 1 calc R U . . .
H24B H 0.0941 0.2933 0.4867 0.276 Uiso 1 1 calc R U . . .
H24C H 0.0073 0.2770 0.4288 0.276 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 1.755(6) . ?
U1 O5 1.778(8) . ?
U1 F8 2.256(5) . ?
U1 F7 2.326(5) . ?
U1 F14 2.335(5) . ?
U1 F1 2.358(5) . ?
U1 F3 2.382(5) . ?
U2 O12 1.763(8) . ?
U2 O11 1.765(9) . ?
U2 F12 2.274(5) . ?
U2 F11 2.301(5) . ?
U2 F14 2.335(5) . ?
U2 F5 2.344(5) 2_665 ?
U2 F5 2.378(5) . ?
U3 O6 1.776(8) . ?
U3 O14 1.776(8) . ?
U3 F12 2.297(5) . ?
U3 F8 2.317(5) . ?
U3 F6 2.320(5) 1_455 ?
U3 F11 2.328(5) 2_565 ?
U3 OW2 2.449(7) . ?
U4 O8 1.769(8) . ?
U4 O7 1.777(8) . ?
U4 F6 2.277(5) . ?
U4 F4 2.304(5) . ?
U4 F10 2.327(5) 1_455 ?
U4 F3 2.359(5) . ?
U4 F1 2.374(5) . ?
U5 O9 1.765(9) . ?
U5 O3 1.774(9) . ?
U5 F9 2.277(5) . ?
U5 F16 2.309(6) . ?
U5 F13 2.340(5) 2_776 ?
U5 F13 2.345(5) . ?
U5 F2 2.380(5) . ?
U6 O10 1.773(7) . ?
U6 O4 1.775(7) . ?
U6 F4 2.277(5) . ?
U6 F7 2.312(5) 1_655 ?
U6 F15 2.330(5) 1_455 ?
U6 F9 2.371(5) . ?
U6 OW1 2.456(6) . ?
U7 O13 1.756(9) . ?
U7 O2 1.765(9) . ?
U7 F15 2.267(5) . ?
U7 F10 2.276(5) . ?
U7 F16 2.341(6) . ?
U7 F2 2.388(5) . ?
U7 OW3 2.471(7) . ?
F5 U2 2.344(5) 2_665 ?
F6 U3 2.320(5) 1_655 ?
F7 U6 2.312(5) 1_455 ?
F10 U4 2.327(5) 1_655 ?
F11 U3 2.328(5) 2_565 ?
F13 U5 2.340(5) 2_776 ?
F15 U6 2.330(5) 1_655 ?
N1 C2 1.509(13) . ?
N1 C4 1.520(14) . ?
N1 C1 1.521(13) . ?
N1 C3 1.529(13) . ?
N2 C8 1.489(15) . ?
N2 C6 1.521(15) . ?
N2 C5 1.522(15) . ?
N2 C7 1.535(15) . ?
C1 C22 1.504(16) . ?
C2 C9 1.511(15) . ?
C3 C10 1.500(16) . ?
C4 C13 1.533(16) . ?
C5 C12 1.491(17) . ?
C6 C14 1.506(18) . ?
C7 C16 1.520(17) . ?
C8 C17 1.515(19) . ?
C9 C23 1.533(16) . ?
C10 C11 1.507(17) . ?
C11 C29 1.50(2) . ?
C12 C19 1.519(18) . ?
C13 C20 1.540(18) . ?
C14 C18 1.535(19) . ?
C15 C31 1.475(18) . ?
C15 C22 1.525(17) . ?
C16 C21 1.521(18) . ?
C23 C32 1.530(19) . ?
C21 C28 1.538(18) . ?
C20 C27 1.49(2) . ?
C19 C26 1.49(2) . ?
C18 C30 1.49(2) . ?
C17 C25 1.52(2) . ?
C25 C24 1.443(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O5 179.0(3) . . ?
O1 U1 F8 90.0(3) . . ?
O5 U1 F8 91.0(3) . . ?
O1 U1 F7 90.5(3) . . ?
O5 U1 F7 89.6(3) . . ?
F8 U1 F7 77.09(19) . . ?
O1 U1 F14 92.4(3) . . ?
O5 U1 F14 88.0(3) . . ?
F8 U1 F14 74.92(18) . . ?
F7 U1 F14 151.85(18) . . ?
O1 U1 F1 88.1(3) . . ?
O5 U1 F1 91.1(3) . . ?
F8 U1 F1 148.69(18) . . ?
F7 U1 F1 134.17(19) . . ?
F14 U1 F1 73.94(17) . . ?
O1 U1 F3 90.2(3) . . ?
O5 U1 F3 88.9(3) . . ?
F8 U1 F3 148.32(18) . . ?
F7 U1 F3 71.24(18) . . ?
F14 U1 F3 136.70(17) . . ?
F1 U1 F3 62.96(17) . . ?
O12 U2 O11 178.8(3) . . ?
O12 U2 F12 90.3(3) . . ?
O11 U2 F12 90.9(3) . . ?
O12 U2 F11 87.8(3) . . ?
O11 U2 F11 92.7(3) . . ?
F12 U2 F11 75.79(19) . . ?
O12 U2 F14 91.4(3) . . ?
O11 U2 F14 88.7(3) . . ?
F12 U2 F14 75.09(18) . . ?
F11 U2 F14 150.86(18) . . ?
O12 U2 F5 87.4(3) . 2_665 ?
O11 U2 F5 91.5(3) . 2_665 ?
F12 U2 F5 150.34(19) . 2_665 ?
F11 U2 F5 133.59(19) . 2_665 ?
F14 U2 F5 75.41(18) . 2_665 ?
O12 U2 F5 89.7(3) . . ?
O11 U2 F5 89.4(3) . . ?
F12 U2 F5 147.47(19) . . ?
F11 U2 F5 71.71(19) . . ?
F14 U2 F5 137.43(18) . . ?
F5 U2 F5 62.1(2) 2_665 . ?
O6 U3 O14 179.4(3) . . ?
O6 U3 F12 88.9(3) . . ?
O14 U3 F12 90.6(3) . . ?
O6 U3 F8 90.9(3) . . ?
O14 U3 F8 88.8(3) . . ?
F12 U3 F8 73.00(19) . . ?
O6 U3 F6 87.8(3) . 1_455 ?
O14 U3 F6 92.6(3) . 1_455 ?
F12 U3 F6 147.2(2) . 1_455 ?
F8 U3 F6 74.45(19) . 1_455 ?
O6 U3 F11 87.9(3) . 2_565 ?
O14 U3 F11 92.1(3) . 2_565 ?
F12 U3 F11 76.38(19) . 2_565 ?
F8 U3 F11 149.38(19) . 2_565 ?
F6 U3 F11 136.0(2) 1_455 2_565 ?
O6 U3 OW2 92.3(3) . . ?
O14 U3 OW2 88.3(3) . . ?
F12 U3 OW2 144.5(2) . . ?
F8 U3 OW2 142.4(2) . . ?
F6 U3 OW2 68.2(2) 1_455 . ?
F11 U3 OW2 68.2(2) 2_565 . ?
O8 U4 O7 178.2(3) . . ?
O8 U4 F6 91.7(3) . . ?
O7 U4 F6 89.0(3) . . ?
O8 U4 F4 92.1(3) . . ?
O7 U4 F4 89.7(3) . . ?
F6 U4 F4 75.07(19) . . ?
O8 U4 F10 90.5(3) . 1_455 ?
O7 U4 F10 89.7(3) . 1_455 ?
F6 U4 F10 148.2(2) . 1_455 ?
F4 U4 F10 73.15(19) . 1_455 ?
O8 U4 F3 89.7(3) . . ?
O7 U4 F3 88.7(3) . . ?
F6 U4 F3 136.6(2) . . ?
F4 U4 F3 148.23(18) . . ?
F10 U4 F3 75.11(18) 1_455 . ?
O8 U4 F1 91.9(3) . . ?
O7 U4 F1 86.8(3) . . ?
F6 U4 F1 73.54(19) . . ?
F4 U4 F1 148.46(18) . . ?
F10 U4 F1 138.08(18) 1_455 . ?
F3 U4 F1 63.06(17) . . ?
O9 U5 O3 178.8(3) . . ?
O9 U5 F9 92.1(3) . . ?
O3 U5 F9 89.1(3) . . ?
O9 U5 F16 89.5(3) . . ?
O3 U5 F16 90.6(3) . . ?
F9 U5 F16 74.9(2) . . ?
O9 U5 F13 90.0(3) . 2_776 ?
O3 U5 F13 89.2(3) . 2_776 ?
F9 U5 F13 142.16(18) . 2_776 ?
F16 U5 F13 142.9(2) . 2_776 ?
O9 U5 F13 88.5(3) . . ?
O3 U5 F13 91.9(3) . . ?
F9 U5 F13 76.00(19) . . ?
F16 U5 F13 150.7(2) . . ?
F13 U5 F13 66.3(2) 2_776 . ?
O9 U5 F2 90.2(3) . . ?
O3 U5 F2 88.8(3) . . ?
F9 U5 F2 140.63(19) . . ?
F16 U5 F2 65.8(2) . . ?
F13 U5 F2 77.10(17) 2_776 . ?
F13 U5 F2 143.36(17) . . ?
O10 U6 O4 178.9(3) . . ?
O10 U6 F4 91.5(3) . . ?
O4 U6 F4 88.5(3) . . ?
O10 U6 F7 88.1(3) . 1_655 ?
O4 U6 F7 93.0(3) . 1_655 ?
F4 U6 F7 78.51(19) . 1_655 ?
O10 U6 F15 91.5(3) . 1_455 ?
O4 U6 F15 87.5(3) . 1_455 ?
F4 U6 F15 74.24(19) . 1_455 ?
F7 U6 F15 152.73(19) 1_655 1_455 ?
O10 U6 F9 87.4(3) . . ?
O4 U6 F9 92.0(3) . . ?
F4 U6 F9 146.22(19) . . ?
F7 U6 F9 135.12(19) 1_655 . ?
F15 U6 F9 72.04(19) 1_455 . ?
O10 U6 OW1 94.8(3) . . ?
O4 U6 OW1 85.8(3) . . ?
F4 U6 OW1 146.2(2) . . ?
F7 U6 OW1 68.6(2) 1_655 . ?
F15 U6 OW1 138.6(2) 1_455 . ?
F9 U6 OW1 67.4(2) . . ?
O13 U7 O2 179.0(3) . . ?
O13 U7 F15 90.6(3) . . ?
O2 U7 F15 89.6(3) . . ?
O13 U7 F10 90.1(3) . . ?
O2 U7 F10 90.9(3) . . ?
F15 U7 F10 79.3(2) . . ?
O13 U7 F16 90.7(3) . . ?
O2 U7 F16 89.6(3) . . ?
F15 U7 F16 152.5(2) . . ?
F10 U7 F16 73.2(2) . . ?
O13 U7 F2 90.5(3) . . ?
O2 U7 F2 88.8(3) . . ?
F15 U7 F2 142.26(18) . . ?
F10 U7 F2 138.42(19) . . ?
F16 U7 F2 65.2(2) . . ?
O13 U7 OW3 89.8(3) . . ?
O2 U7 OW3 89.4(3) . . ?
F15 U7 OW3 71.9(2) . . ?
F10 U7 OW3 151.2(2) . . ?
F16 U7 OW3 135.6(2) . . ?
F2 U7 OW3 70.3(2) . . ?
U1 F1 U4 116.5(2) . . ?
U5 F2 U7 112.2(2) . . ?
U4 F3 U1 116.2(2) . . ?
U6 F4 U4 153.7(3) . . ?
U2 F5 U2 117.9(2) 2_665 . ?
U4 F6 U3 160.8(3) . 1_655 ?
U6 F7 U1 161.5(3) 1_455 . ?
U1 F8 U3 157.6(3) . . ?
U5 F9 U6 158.2(3) . . ?
U7 F10 U4 161.8(3) . 1_655 ?
U2 F11 U3 163.7(3) . 2_565 ?
U2 F12 U3 153.9(3) . . ?
U5 F13 U5 113.7(2) 2_776 . ?
U2 F14 U1 153.4(3) . . ?
U7 F15 U6 151.6(3) . 1_655 ?
U5 F16 U7 116.6(3) . . ?
C2 N1 C4 110.8(8) . . ?
C2 N1 C1 107.0(8) . . ?
C4 N1 C1 111.2(8) . . ?
C2 N1 C3 111.5(8) . . ?
C4 N1 C3 106.5(9) . . ?
C1 N1 C3 109.9(8) . . ?
C8 N2 C6 111.5(10) . . ?
C8 N2 C5 107.7(10) . . ?
C6 N2 C5 110.5(9) . . ?
C8 N2 C7 110.0(10) . . ?
C6 N2 C7 106.3(9) . . ?
C5 N2 C7 110.8(10) . . ?
C22 C1 N1 116.6(9) . . ?
N1 C2 C9 116.3(9) . . ?
C10 C3 N1 115.8(10) . . ?
N1 C4 C13 115.7(10) . . ?
C12 C5 N2 116.5(11) . . ?
C14 C6 N2 116.8(11) . . ?
C16 C7 N2 114.0(10) . . ?
N2 C8 C17 115.6(12) . . ?
C2 C9 C23 109.8(10) . . ?
C3 C10 C11 111.7(11) . . ?
C29 C11 C10 113.6(13) . . ?
C5 C12 C19 112.1(12) . . ?
C4 C13 C20 109.5(12) . . ?
C6 C14 C18 110.3(12) . . ?
C31 C15 C22 115.4(12) . . ?
C7 C16 C21 110.0(11) . . ?
C32 C23 C9 112.2(13) . . ?
C1 C22 C15 110.1(11) . . ?
C16 C21 C28 110.6(11) . . ?
C27 C20 C13 110.7(14) . . ?
C26 C19 C12 116.8(13) . . ?
C30 C18 C14 111.3(15) . . ?
C8 C17 C25 112.8(15) . . ?
C24 C25 C17 111(2) . . ?

_refine_diff_density_max         3.054
_refine_diff_density_min         -3.256
_refine_diff_density_rms         0.505

