# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1952481'
loop_
_audit_author_name
_audit_author_address
'Trevor Lohrey'
;UC Berkeley and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT088_shelx               
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.81 Note  
RESPONSE: All non-metal atoms are disorders over two sites and
each are refined anisotropically. This leads to about twice the normal
number of parameters.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H14 F24 O10 Th'
_chemical_formula_sum            'C24 H14 F24 O10 Th'
_chemical_formula_weight         1150.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0132 0.0074 'Calculated using XDISP in WinGX (Farrugia, 1999)'
F F 0.0211 0.0125 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Th Th -9.6991 4.1938 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_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                   12.8993(5)
_cell_length_b                   15.9751(7)
_cell_length_c                   17.3394(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.371(3)
_cell_angle_gamma                90
_cell_volume                     3543.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17900
_cell_measurement_theta_min      2.224
_cell_measurement_theta_max      30.266

_exptl_crystal_description       shard
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.156
_exptl_crystal_F_000             2176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.472
_shelx_estimated_absorpt_T_min   0.846
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5866
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7749
__diffrn_radiation_type          synchrotron
_diffrn_source                   'Advanced Light Source, station 11.3.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'phi and omega shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            17900
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.224
_diffrn_reflns_theta_max         30.266
_diffrn_reflns_theta_full        27.710
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4079
_reflns_number_gt                3549
_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 APEX3 Bruker, Madison WI'
_computing_cell_refinement       'SAINT V8.37A Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.37A Bruker, Madison WI'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_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)+(0.0109P)²+12.4450P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4079
_refine_ls_number_parameters     522
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0569
_refine_ls_wR_factor_gt          0.0536
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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
Th1 Th 0.5000 0.61366(2) 0.2500 0.01884(6) Uani 1 2 d S T P A .
O4 O 0.3678(12) 0.5496(7) 0.1594(10) 0.021(2) Uani 0.5 1 d . . P A 1
O1 O 0.6250(6) 0.7257(5) 0.2682(6) 0.0237(18) Uani 0.5 1 d . . P A 1
O5 O 0.5615(5) 0.4767(8) 0.1863(7) 0.0231(19) Uani 0.5 1 d . . P A 1
O3' O 0.3333(12) 0.6232(6) 0.3048(10) 0.026(2) Uani 0.5 1 d . . P A 2
C6 C 0.2672(13) 0.5524(8) 0.1467(10) 0.026(3) Uani 0.5 1 d . U P A 1
C4 C 0.2374(11) 0.5920(7) 0.2739(7) 0.025(2) Uani 0.5 1 d . . P A 1
C5 C 0.2005(8) 0.5750(6) 0.1973(7) 0.025(2) Uani 0.5 1 d . . P A 1
H5 H 0.1278 0.5791 0.1799 0.031 Uiso 0.5 1 calc R U P A 1
C1 C 0.6457(7) 0.7857(5) 0.3159(5) 0.0277(17) Uani 0.5 1 d . . P A 1
C7' C 0.4624(7) 0.4013(5) 0.2004(4) 0.0225(17) Uani 0.5 1 d . . P A 2
H7'1 H 0.4736 0.3504 0.1699 0.027 Uiso 0.5 1 calc R U P A 2
H7'2 H 0.3868 0.4123 0.2002 0.027 Uiso 0.5 1 calc R U P A 2
C9' C 0.1703(11) 0.6632(10) 0.3378(9) 0.047(4) Uani 0.5 1 d . . P A 2
F1' F 0.1918(14) 0.6258(7) 0.4046(10) 0.070(4) Uani 0.5 1 d . U P A 2
F2' F 0.1903(6) 0.7392(4) 0.3545(4) 0.075(2) Uani 0.5 1 d . . P A 2
F3' F 0.0679(7) 0.6569(12) 0.3132(9) 0.082(4) Uani 0.5 1 d . . P A 2
F4 F 0.1240(7) 0.5153(6) 0.0519(6) 0.063(2) Uani 0.5 1 d . . P A 1
F5 F 0.2639(7) 0.4440(7) 0.0557(6) 0.063(3) Uani 0.5 1 d . . P A 1
F6 F 0.2578(13) 0.5678(9) 0.0145(9) 0.060(3) Uani 0.5 1 d . . P A 1
C10 C 0.2241(13) 0.5201(8) 0.0649(9) 0.035(3) Uani 0.5 1 d . . P A 1
F10 F 0.6958(7) 0.8743(5) 0.2182(4) 0.068(3) Uani 0.5 1 d . . P A 1
F11 F 0.7431(6) 0.9129(4) 0.3345(4) 0.0528(18) Uani 0.5 1 d . . P A 1
F12 F 0.8177(4) 0.8058(4) 0.2904(4) 0.0660(18) Uani 0.5 1 d . . P A 1
C12 C 0.7287(12) 0.8457(9) 0.2895(7) 0.035(3) Uani 0.5 1 d . . P A 1
C2 C 0.6057(7) 0.8007(6) 0.3841(5) 0.0309(19) Uani 0.5 1 d . . P A 1
H2 H 0.6245 0.8502 0.4128 0.037 Uiso 0.5 1 calc R U P A 1
C8 C 0.5675(10) 0.4772(12) 0.1040(10) 0.034(3) Uani 0.5 1 d . . P A 1
H8A H 0.6114 0.4306 0.0908 0.051 Uiso 0.5 1 calc R U P A 1
H8B H 0.5979 0.5302 0.0895 0.051 Uiso 0.5 1 calc R U P A 1
H8C H 0.4971 0.4710 0.0757 0.051 Uiso 0.5 1 calc R U P A 1
C3 C 0.5369(10) 0.7429(13) 0.4118(10) 0.027(3) Uani 0.5 1 d . . P A 1
F10' F 0.5876(7) 0.9127(4) 0.2171(4) 0.091(3) Uani 0.5 1 d . . P A 2
C1' C 0.5832(7) 0.8110(5) 0.3128(5) 0.0288(18) Uani 0.5 1 d . . P A 2
C12' C 0.6338(7) 0.8897(6) 0.2839(5) 0.0379(19) Uani 0.5 1 d . . P A 2
F11' F 0.6316(8) 0.9536(4) 0.3308(4) 0.106(3) Uani 0.5 1 d . . P A 2
C7 C 0.5237(7) 0.3983(6) 0.2123(5) 0.0297(19) Uani 0.5 1 d . . P A 1
H7A H 0.5827 0.3582 0.2178 0.036 Uiso 0.5 1 calc R U P A 1
H7B H 0.4706 0.3767 0.1709 0.036 Uiso 0.5 1 calc R U P A 1
O1' O 0.5904(6) 0.7485(5) 0.2696(5) 0.0194(16) Uani 0.5 1 d . . P A 2
C4' C 0.2360(13) 0.6301(6) 0.2783(9) 0.031(3) Uani 0.5 1 d . . P A 2
F1 F 0.1893(14) 0.5856(8) 0.3988(8) 0.073(4) Uani 0.5 1 d . U P A 1
F2 F 0.1153(10) 0.6787(10) 0.3231(7) 0.092(6) Uani 0.5 1 d . . P A 1
F3 F 0.0745(6) 0.5549(7) 0.3142(5) 0.109(3) Uani 0.5 1 d . . P A 1
C9 C 0.1589(7) 0.6079(11) 0.3328(6) 0.054(3) Uani 0.5 1 d . . P A 1
O3 O 0.3273(13) 0.5921(6) 0.3033(9) 0.023(2) Uani 0.5 1 d . . P A 1
O5' O 0.5204(5) 0.4736(8) 0.1785(7) 0.0225(18) Uani 0.5 1 d . . P A 2
C5' C 0.1899(9) 0.6123(7) 0.2017(7) 0.029(2) Uani 0.5 1 d . U P A 2
H5' H 0.1175 0.6220 0.1869 0.035 Uiso 0.5 1 calc R U P A 2
C2' C 0.5390(8) 0.8139(5) 0.3807(5) 0.0303(18) Uani 0.5 1 d . . P A 2
H2' H 0.5361 0.8657 0.4072 0.036 Uiso 0.5 1 calc R U P A 2
C8' C 0.5260(9) 0.4714(13) 0.0952(10) 0.027(3) Uani 0.5 1 d . . P A 2
H8'1 H 0.5615 0.4200 0.0821 0.040 Uiso 0.5 1 calc R U P A 2
H8'2 H 0.5651 0.5201 0.0803 0.040 Uiso 0.5 1 calc R U P A 2
H8'3 H 0.4551 0.4725 0.0670 0.040 Uiso 0.5 1 calc R U P A 2
C6' C 0.2499(12) 0.5812(8) 0.1491(10) 0.030(3) Uani 0.5 1 d . U P A 2
O4' O 0.3482(12) 0.5742(8) 0.1571(9) 0.021(2) Uani 0.5 1 d . . P A 2
F12' F 0.7304(11) 0.8766(8) 0.2758(13) 0.119(6) Uani 0.5 1 d . . P A 2
F7 F 0.4221(12) 0.6977(8) 0.5108(6) 0.055(3) Uani 0.5 1 d . . P A 1
F8 F 0.551(2) 0.7469(16) 0.5420(11) 0.173(11) Uani 0.5 1 d . . P A 1
F9 F 0.4766(11) 0.8383(7) 0.4987(8) 0.091(4) Uani 0.5 1 d . . P A 1
C11 C 0.5001(11) 0.7585(9) 0.4917(7) 0.034(3) Uani 0.5 1 d . . P A 1
F4' F 0.0967(6) 0.5553(6) 0.0606(5) 0.067(3) Uani 0.5 1 d . . P A 2
F6' F 0.2326(14) 0.5999(12) 0.0107(10) 0.088(5) Uani 0.5 1 d . . P A 2
F5' F 0.2256(10) 0.4731(9) 0.0565(7) 0.081(4) Uani 0.5 1 d . . P A 2
C10' C 0.2015(13) 0.5543(10) 0.0691(10) 0.049(4) Uani 0.5 1 d . . P A 2
C3' C 0.4985(10) 0.7429(14) 0.4110(12) 0.034(4) Uani 0.5 1 d . U P A 2
F9' F 0.4262(10) 0.8203(7) 0.5053(7) 0.087(4) Uani 0.5 1 d . . P A 2
F7' F 0.399(2) 0.7061(18) 0.4962(12) 0.218(14) Uani 0.5 1 d . . P A 2
F8' F 0.5754(14) 0.7397(9) 0.5482(8) 0.078(4) Uani 0.5 1 d . . P A 2
C11' C 0.4527(15) 0.7437(15) 0.4910(12) 0.057(5) Uani 0.5 1 d . U P A 2
O2 O 0.4990(2) 0.67452(16) 0.38002(14) 0.0273(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1 O4 2.394(17) . ?
Th1 O4 2.394(17) 2_655 ?
Th1 O1 2.403(10) 2_655 ?
Th1 O1 2.403(10) . ?
Th1 O1' 2.452(9) . ?
Th1 O1' 2.452(9) 2_655 ?
Th1 O4' 2.452(17) . ?
Th1 O4' 2.452(17) 2_655 ?
Th1 O2 2.457(2) . ?
Th1 O2 2.457(2) 2_655 ?
Th1 O3' 2.464(16) . ?
Th1 O3' 2.464(16) 2_655 ?
O4 C6 1.29(2) . ?
O1 C1 1.271(13) . ?
O5 C7 1.437(15) . ?
O5 C8 1.44(2) . ?
O3' C4' 1.28(2) . ?
C6 C5 1.354(19) . ?
C6 C10 1.54(2) . ?
C4 O3 1.21(2) . ?
C4 C5 1.380(17) . ?
C4 C9 1.548(15) . ?
C5 H5 0.9500 . ?
C1 C2 1.371(12) . ?
C1 C12 1.550(15) . ?
C7' O5' 1.452(14) . ?
C7' C7' 1.864(17) 2_655 ?
C7' H7'1 0.9900 . ?
C7' H7'2 0.9900 . ?
C9' F2' 1.266(18) . ?
C9' F1' 1.30(2) . ?
C9' F3' 1.34(2) . ?
C9' C4' 1.513(18) . ?
F4 C10 1.284(19) . ?
F5 C10 1.337(15) . ?
F6 C10 1.28(2) . ?
F10 C12 1.336(18) . ?
F11 C12 1.326(16) . ?
F12 C12 1.312(17) . ?
C2 C3 1.41(2) . ?
C2 H2 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3 O2 1.291(19) . ?
C3 C11 1.54(2) . ?
F10' C12' 1.287(10) . ?
C1' O1' 1.259(12) . ?
C1' C2' 1.373(12) . ?
C1' C12' 1.531(12) . ?
C12' F12' 1.289(16) . ?
C12' F11' 1.307(10) . ?
C7 C7 1.512(16) 2_655 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C4' C5' 1.41(2) . ?
F1 C9 1.215(19) . ?
F2 C9 1.26(2) . ?
F3 C9 1.385(17) . ?
O5' C8' 1.46(2) . ?
C5' C6' 1.364(19) . ?
C5' H5' 0.9500 . ?
C2' C3' 1.38(2) . ?
C2' H2' 0.9500 . ?
C8' H8'1 0.9800 . ?
C8' H8'2 0.9800 . ?
C8' H8'3 0.9800 . ?
C6' O4' 1.26(2) . ?
C6' C10' 1.51(2) . ?
F7 C11 1.47(2) . ?
F8 C11 1.04(2) . ?
F9 C11 1.319(18) . ?
F4' C10' 1.34(2) . ?
F6' C10' 1.35(3) . ?
F5' C10' 1.359(15) . ?
C3' O2 1.22(2) . ?
C3' C11' 1.58(3) . ?
F9' C11' 1.30(2) . ?
F7' C11' 0.93(4) . ?
F8' C11' 1.76(3) . ?

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
O4 Th1 O4 129.4(5) . 2_655 ?
O4 Th1 O1 79.8(3) . 2_655 ?
O4 Th1 O1 144.5(4) 2_655 2_655 ?
O4 Th1 O1 144.5(4) . . ?
O4 Th1 O1 79.8(3) 2_655 . ?
O1 Th1 O1 83.7(3) 2_655 . ?
O1' Th1 O1' 57.1(3) . 2_655 ?
O1' Th1 O4' 129.9(4) . . ?
O1' Th1 O4' 79.0(3) 2_655 . ?
O1' Th1 O4' 79.0(3) . 2_655 ?
O1' Th1 O4' 129.9(4) 2_655 2_655 ?
O4' Th1 O4' 150.2(5) . 2_655 ?
O4 Th1 O2 133.1(4) . . ?
O4 Th1 O2 69.8(4) 2_655 . ?
O1 Th1 O2 75.1(2) 2_655 . ?
O1 Th1 O2 70.6(2) . . ?
O1' Th1 O2 65.4(2) . . ?
O1' Th1 O2 73.8(2) 2_655 . ?
O4' Th1 O2 127.3(3) . . ?
O4' Th1 O2 66.2(4) 2_655 . ?
O4 Th1 O2 69.8(4) . 2_655 ?
O4 Th1 O2 133.1(4) 2_655 2_655 ?
O1 Th1 O2 70.6(2) 2_655 2_655 ?
O1 Th1 O2 75.1(2) . 2_655 ?
O1' Th1 O2 73.8(2) . 2_655 ?
O1' Th1 O2 65.4(2) 2_655 2_655 ?
O4' Th1 O2 66.2(4) . 2_655 ?
O4' Th1 O2 127.3(3) 2_655 2_655 ?
O2 Th1 O2 133.37(12) . 2_655 ?
O1' Th1 O3' 108.4(2) . . ?
O1' Th1 O3' 64.9(3) 2_655 . ?
O4' Th1 O3' 66.8(5) . . ?
O4' Th1 O3' 115.2(5) 2_655 . ?
O2 Th1 O3' 60.9(3) . . ?
O2 Th1 O3' 115.9(4) 2_655 . ?
O1' Th1 O3' 64.9(3) . 2_655 ?
O1' Th1 O3' 108.4(2) 2_655 2_655 ?
O4' Th1 O3' 115.2(5) . 2_655 ?
O4' Th1 O3' 66.8(5) 2_655 2_655 ?
O2 Th1 O3' 115.9(4) . 2_655 ?
O2 Th1 O3' 60.9(3) 2_655 2_655 ?
O3' Th1 O3' 172.9(4) . 2_655 ?
C6 O4 Th1 135.6(11) . . ?
C1 O1 Th1 136.7(7) . . ?
C7 O5 C8 112.3(11) . . ?
C7 O5 Th1 117.5(6) . . ?
C8 O5 Th1 118.1(10) . . ?
C4' O3' Th1 136.7(13) . . ?
O4 C6 C5 127.5(16) . . ?
O4 C6 C10 112.4(14) . . ?
C5 C6 C10 120.0(14) . . ?
O3 C4 C5 127.0(13) . . ?
O3 C4 C9 113.3(12) . . ?
C5 C4 C9 119.6(11) . . ?
C6 C5 C4 120.4(12) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
O1 C1 C2 128.5(8) . . ?
O1 C1 C12 111.7(8) . . ?
C2 C1 C12 119.8(8) . . ?
O5' C7' C7' 90.9(6) . 2_655 ?
O5' C7' H7'1 113.5 . . ?
C7' C7' H7'1 113.5 2_655 . ?
O5' C7' H7'2 113.5 . . ?
C7' C7' H7'2 113.5 2_655 . ?
H7'1 C7' H7'2 110.8 . . ?
F2' C9' F1' 102.8(15) . . ?
F2' C9' F3' 108.0(12) . . ?
F1' C9' F3' 109.8(15) . . ?
F2' C9' C4' 112.0(10) . . ?
F1' C9' C4' 111.8(12) . . ?
F3' C9' C4' 111.9(16) . . ?
F6 C10 F4 109.8(13) . . ?
F6 C10 F5 107.0(15) . . ?
F4 C10 F5 108.5(12) . . ?
F6 C10 C6 108.4(13) . . ?
F4 C10 C6 114.5(13) . . ?
F5 C10 C6 108.4(11) . . ?
F12 C12 F11 109.3(11) . . ?
F12 C12 F10 110.6(10) . . ?
F11 C12 F10 105.7(11) . . ?
F12 C12 C1 109.4(10) . . ?
F11 C12 C1 112.2(9) . . ?
F10 C12 C1 109.6(10) . . ?
C1 C2 C3 120.2(10) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
O5 C8 H8A 109.5 . . ?
O5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C3 C2 129.1(13) . . ?
O2 C3 C11 112.2(13) . . ?
C2 C3 C11 118.8(14) . . ?
O1' C1' C2' 127.4(8) . . ?
O1' C1' C12' 112.9(8) . . ?
C2' C1' C12' 119.6(8) . . ?
F10' C12' F12' 106.8(12) . . ?
F10' C12' F11' 107.1(9) . . ?
F12' C12' F11' 107.1(11) . . ?
F10' C12' C1' 111.2(7) . . ?
F12' C12' C1' 111.2(9) . . ?
F11' C12' C1' 113.2(7) . . ?
O5 C7 C7 117.5(6) . 2_655 ?
O5 C7 H7A 107.9 . . ?
C7 C7 H7A 107.9 2_655 . ?
O5 C7 H7B 107.9 . . ?
C7 C7 H7B 107.9 2_655 . ?
H7A C7 H7B 107.2 . . ?
C1' O1' Th1 135.2(6) . . ?
O3' C4' C5' 126.3(14) . . ?
O3' C4' C9' 113.2(15) . . ?
C5' C4' C9' 120.4(14) . . ?
F1 C9 F2 118.1(14) . . ?
F1 C9 F3 100.9(14) . . ?
F2 C9 F3 101.2(9) . . ?
F1 C9 C4 114.5(11) . . ?
F2 C9 C4 112.1(11) . . ?
F3 C9 C4 107.9(11) . . ?
C4 O3 Th1 133.4(11) . . ?
C7' O5' C8' 109.4(10) . . ?
C7' O5' Th1 118.4(6) . . ?
C8' O5' Th1 121.2(10) . . ?
C6' C5' C4' 119.8(12) . . ?
C6' C5' H5' 120.1 . . ?
C4' C5' H5' 120.1 . . ?
C1' C2' C3' 121.2(11) . . ?
C1' C2' H2' 119.4 . . ?
C3' C2' H2' 119.4 . . ?
O5' C8' H8'1 109.5 . . ?
O5' C8' H8'2 109.5 . . ?
H8'1 C8' H8'2 109.5 . . ?
O5' C8' H8'3 109.5 . . ?
H8'1 C8' H8'3 109.5 . . ?
H8'2 C8' H8'3 109.5 . . ?
O4' C6' C5' 127.3(16) . . ?
O4' C6' C10' 111.6(15) . . ?
C5' C6' C10' 121.0(13) . . ?
C6' O4' Th1 139.1(12) . . ?
F8 C11 F9 102.9(18) . . ?
F8 C11 F7 93.9(18) . . ?
F9 C11 F7 116.6(11) . . ?
F8 C11 C3 119.6(18) . . ?
F9 C11 C3 109.8(13) . . ?
F7 C11 C3 113.3(11) . . ?
F4' C10' F6' 107.6(14) . . ?
F4' C10' F5' 104.0(14) . . ?
F6' C10' F5' 107.3(16) . . ?
F4' C10' C6' 113.1(13) . . ?
F6' C10' C6' 114.1(16) . . ?
F5' C10' C6' 110.0(14) . . ?
O2 C3' C2' 123.0(15) . . ?
O2 C3' C11' 114.9(17) . . ?
C2' C3' C11' 122.1(17) . . ?
F7' C11' F9' 112(2) . . ?
F7' C11' C3' 117(2) . . ?
F9' C11' C3' 108(2) . . ?
F7' C11' F8' 123(3) . . ?
F9' C11' F8' 99.6(14) . . ?
C3' C11' F8' 94.8(13) . . ?
C3' O2 Th1 139.6(10) . . ?
C3 O2 Th1 132.9(8) . . ?

_refine_diff_density_max         1.855
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.128


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DME/hexane'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1952482'
loop_
_audit_author_name
_audit_author_address
'Trevor Lohrey'
;UC Berkeley and Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT234_shelx               
;
PROBLEM: Large Hirshfeld Difference F18      --C15      .       0.27 Ang.  
RESPONSE: Consequence of diffuse nature of this HFA ligand.
;
_vrf_PLAT342_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02167 Ang.  
RESPONSE: One HFA ligand is more diffuse than others, and is biasing
these statistics.
;
_vrf_PLAT973_shelx               
;
PROBLEM: Check Calcd Positive Resid. Density on        U2       1.87 eA-3  
RESPONSE: Peaks of this size are frequently seen in actinide structures
following semi-empirical absorption corrections.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H4 F24 O8 U'
_chemical_formula_weight         1066.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0132 0.0074 'Calculated using XDISP in WinGX (Farrugia, 1999)'
F F 0.0211 0.0125 'Calculated using XDISP in WinGX (Farrugia, 1999)'
U U -7.3185 4.5872 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

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

_cell_length_a                   17.4457(4)
_cell_length_b                   17.4457(4)
_cell_length_c                   29.8629(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9088.8(5)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39526
_cell_measurement_theta_min      2.335
_cell_measurement_theta_max      27.827

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.338
_exptl_crystal_F_000             5952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.108
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4622
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source, station 11.3.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'phi and omega shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            39526
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.335
_diffrn_reflns_theta_max         27.827
_diffrn_reflns_theta_full        27.710
_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             4162
_reflns_number_gt                2711
_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 APEX3 Bruker, Madison WI'
_computing_cell_refinement       'SAINT V8.37A Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.37A Bruker, Madison WI'
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_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)+(0.0753P)²+147.6267P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4162
_refine_ls_number_parameters     359
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1667
_refine_ls_wR_factor_gt          0.1361
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.021
_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
C1 C 0.6029(8) 0.4765(7) 0.3215(5) 0.071(3) Uani 1 1 d . . . . .
C2 C 0.5804(7) 0.4244(7) 0.3591(4) 0.062(3) Uani 1 1 d . . . . .
C3 C 0.5948(7) 0.4444(6) 0.4035(4) 0.059(3) Uani 1 1 d . . . . .
H3 H 0.6197 0.4914 0.4103 0.071 Uiso 1 1 calc R U . . .
C4 C 0.5724(7) 0.3951(7) 0.4379(4) 0.059(3) Uani 1 1 d . . . . .
C5 C 0.5931(8) 0.4170(8) 0.4856(4) 0.071(3) Uani 1 1 d . . . . .
C6 C 0.3530(9) 0.3126(10) 0.5743(5) 0.086(4) Uani 1 1 d . . . . .
C7 C 0.3849(7) 0.2589(7) 0.6105(4) 0.066(3) Uani 1 1 d . . . . .
C8 C 0.3645(7) 0.1815(7) 0.6082(4) 0.068(3) Uani 1 1 d . . . . .
H8 H 0.3318 0.1643 0.5848 0.081 Uiso 1 1 calc R U . . .
C9 C 0.3910(6) 0.1298(7) 0.6392(4) 0.057(3) Uani 1 1 d . . . . .
C10 C 0.3686(8) 0.0469(7) 0.6352(4) 0.067(3) Uani 1 1 d . . . . .
C11 C 0.7094(11) 0.1343(12) 0.7688(7) 0.109(5) Uani 1 1 d . U . . .
C12 C 0.6304(11) 0.1602(11) 0.7621(6) 0.116(5) Uani 1 1 d . U . . .
C13 C 0.5735(12) 0.1250(12) 0.7943(6) 0.124(5) Uani 1 1 d . U . . .
H13 H 0.5921 0.0929 0.8176 0.149 Uiso 1 1 calc R U . . .
C14 C 0.4899(11) 0.1386(10) 0.7910(5) 0.101(4) Uani 1 1 d . U . . .
C15 C 0.4244(14) 0.1083(12) 0.8255(6) 0.110(5) Uani 1 1 d . U . . .
O1 O 0.5503(5) 0.3614(4) 0.3464(2) 0.0607(19) Uani 1 1 d . . . . .
O2 O 0.5388(4) 0.3314(4) 0.4342(2) 0.0559(18) Uani 1 1 d . . . . .
O3 O 0.4259(5) 0.2889(4) 0.6384(2) 0.0595(19) Uani 1 1 d . . . . .
O4 O 0.4353(4) 0.1456(4) 0.6720(2) 0.0543(17) Uani 1 1 d . . . . .
O5 O 0.6074(4) 0.1897(4) 0.7292(3) 0.0616(19) Uani 1 1 d . U . . .
O6 O 0.4592(5) 0.1762(5) 0.7618(2) 0.068(2) Uani 1 1 d . U . . .
F1 F 0.6387(6) 0.5396(5) 0.3358(3) 0.112(3) Uani 1 1 d . . . . .
F2 F 0.6473(5) 0.4447(5) 0.2920(2) 0.085(2) Uani 1 1 d . . . . .
F3 F 0.5408(5) 0.5004(5) 0.2995(3) 0.097(3) Uani 1 1 d . . . . .
F4 F 0.6187(8) 0.4857(6) 0.4892(3) 0.152(5) Uani 1 1 d . . . . .
F5 F 0.6487(6) 0.3736(6) 0.4999(3) 0.115(3) Uani 1 1 d . . . . .
F6 F 0.5387(5) 0.4081(7) 0.5133(3) 0.130(4) Uani 1 1 d . . . . .
F7 F 0.4037(7) 0.3579(7) 0.5583(4) 0.151(5) Uani 1 1 d . . . . .
F8 F 0.3038(7) 0.3614(6) 0.5933(4) 0.129(4) Uani 1 1 d . . . . .
F9 F 0.3140(7) 0.2790(5) 0.5430(3) 0.126(4) Uani 1 1 d . . . . .
F10 F 0.3584(5) 0.0166(4) 0.6755(3) 0.098(3) Uani 1 1 d . . . . .
F11 F 0.4239(5) 0.0063(5) 0.6170(3) 0.095(3) Uani 1 1 d . . . . .
F12 F 0.3077(5) 0.0360(5) 0.6132(3) 0.112(3) Uani 1 1 d . . . . .
F13 F 0.7440(7) 0.1223(12) 0.7347(5) 0.224(10) Uani 1 1 d . . . . .
F14 F 0.7461(7) 0.1726(10) 0.7954(5) 0.191(7) Uani 1 1 d . . . . .
F17 F 0.3897(6) 0.0542(6) 0.8040(3) 0.114(3) Uani 1 1 d . . . . .
F16 F 0.3812(13) 0.1491(10) 0.8438(5) 0.259(11) Uani 1 1 d . . . . .
F15 F 0.7053(12) 0.0719(12) 0.7868(10) 0.306(15) Uani 1 1 d . . . . .
F18 F 0.4708(8) 0.0763(10) 0.8540(4) 0.179(6) Uani 1 1 d . . . . .
U1 U 0.5000 0.2500 0.3750 0.0526(2) Uani 1 4 d S T P . .
U2 U 0.5000 0.2500 0.70022(2) 0.0522(2) Uani 1 2 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
C1 F2 1.297(15) . ?
C1 F3 1.334(15) . ?
C1 F1 1.334(14) . ?
C1 C2 1.498(17) . ?
C2 O1 1.277(14) . ?
C2 C3 1.394(15) . ?
C3 C4 1.394(15) . ?
C3 H3 0.9500 . ?
C4 O2 1.263(13) . ?
C4 C5 1.520(16) . ?
C5 F6 1.269(15) . ?
C5 F4 1.283(16) . ?
C5 F5 1.302(14) . ?
C6 F7 1.281(17) . ?
C6 F9 1.298(16) . ?
C6 F8 1.334(18) . ?
C6 C7 1.533(17) . ?
C7 O3 1.216(14) . ?
C7 C8 1.399(17) . ?
C8 C9 1.373(16) . ?
C8 H8 0.9500 . ?
C9 O4 1.277(13) . ?
C9 C10 1.504(16) . ?
C10 F12 1.264(15) . ?
C10 F11 1.313(15) . ?
C10 F10 1.326(14) . ?
C11 F13 1.20(2) . ?
C11 F15 1.22(2) . ?
C11 F14 1.22(2) . ?
C11 C12 1.46(2) . ?
C12 O5 1.179(17) . ?
C12 C13 1.51(2) . ?
C13 C14 1.48(2) . ?
C13 H13 0.9500 . ?
C14 O6 1.213(17) . ?
C14 C15 1.63(3) . ?
C15 F16 1.17(2) . ?
C15 F17 1.29(2) . ?
C15 F18 1.30(2) . ?
O1 U1 2.297(7) . ?
O2 U1 2.366(7) . ?
O3 U2 2.354(7) . ?
O4 U2 2.303(7) . ?
O5 U2 2.316(7) . ?
O6 U2 2.356(7) . ?
U1 O1 2.297(7) 6_554 ?
U1 O1 2.297(7) 11_666 ?
U1 O1 2.297(7) 16_656 ?
U1 O2 2.366(7) 16_656 ?
U1 O2 2.366(7) 11_666 ?
U1 O2 2.366(7) 6_554 ?
U2 O4 2.303(7) 6_554 ?
U2 O5 2.316(7) 6_554 ?
U2 O3 2.354(7) 6_554 ?
U2 O6 2.356(7) 6_554 ?

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
F2 C1 F3 106.6(11) . . ?
F2 C1 F1 106.9(11) . . ?
F3 C1 F1 106.2(10) . . ?
F2 C1 C2 114.0(10) . . ?
F3 C1 C2 110.2(11) . . ?
F1 C1 C2 112.5(11) . . ?
O1 C2 C3 125.0(11) . . ?
O1 C2 C1 114.0(10) . . ?
C3 C2 C1 121.0(12) . . ?
C2 C3 C4 119.7(11) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
O2 C4 C3 127.5(10) . . ?
O2 C4 C5 114.4(11) . . ?
C3 C4 C5 118.0(11) . . ?
F6 C5 F4 108.7(12) . . ?
F6 C5 F5 105.8(12) . . ?
F4 C5 F5 105.0(13) . . ?
F6 C5 C4 113.7(12) . . ?
F4 C5 C4 113.2(12) . . ?
F5 C5 C4 109.8(10) . . ?
F7 C6 F9 111.7(13) . . ?
F7 C6 F8 102.1(15) . . ?
F9 C6 F8 105.0(13) . . ?
F7 C6 C7 112.9(12) . . ?
F9 C6 C7 115.0(14) . . ?
F8 C6 C7 109.0(12) . . ?
O3 C7 C8 126.7(11) . . ?
O3 C7 C6 115.7(12) . . ?
C8 C7 C6 117.6(12) . . ?
C9 C8 C7 121.0(12) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
O4 C9 C8 125.4(11) . . ?
O4 C9 C10 115.3(10) . . ?
C8 C9 C10 119.3(11) . . ?
F12 C10 F11 108.8(11) . . ?
F12 C10 F10 107.4(12) . . ?
F11 C10 F10 104.9(11) . . ?
F12 C10 C9 113.8(11) . . ?
F11 C10 C9 111.2(11) . . ?
F10 C10 C9 110.2(10) . . ?
F13 C11 F15 104(2) . . ?
F13 C11 F14 112(2) . . ?
F15 C11 F14 103(2) . . ?
F13 C11 C12 114.3(17) . . ?
F15 C11 C12 106(2) . . ?
F14 C11 C12 114.5(19) . . ?
O5 C12 C11 124.7(19) . . ?
O5 C12 C13 118.9(17) . . ?
C11 C12 C13 113.9(17) . . ?
C14 C13 C12 122.5(17) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
O6 C14 C13 124.7(16) . . ?
O6 C14 C15 108.7(16) . . ?
C13 C14 C15 126.6(16) . . ?
F16 C15 F17 112(2) . . ?
F16 C15 F18 110.9(19) . . ?
F17 C15 F18 107.6(18) . . ?
F16 C15 C14 123(2) . . ?
F17 C15 C14 104.5(16) . . ?
F18 C15 C14 96.8(18) . . ?
C2 O1 U1 140.8(7) . . ?
C4 O2 U1 136.6(7) . . ?
C7 O3 U2 137.5(7) . . ?
C9 O4 U2 138.5(7) . . ?
C12 O5 U2 141.7(11) . . ?
C14 O6 U2 136.2(11) . . ?
O1 U1 O1 136.3(4) 6_554 . ?
O1 U1 O1 97.96(12) 6_554 11_666 ?
O1 U1 O1 97.96(12) . 11_666 ?
O1 U1 O1 97.96(12) 6_554 16_656 ?
O1 U1 O1 97.96(12) . 16_656 ?
O1 U1 O1 136.3(4) 11_666 16_656 ?
O1 U1 O2 74.6(3) 6_554 16_656 ?
O1 U1 O2 73.1(3) . 16_656 ?
O1 U1 O2 153.5(3) 11_666 16_656 ?
O1 U1 O2 70.2(2) 16_656 16_656 ?
O1 U1 O2 73.1(3) 6_554 11_666 ?
O1 U1 O2 74.6(3) . 11_666 ?
O1 U1 O2 70.2(2) 11_666 11_666 ?
O1 U1 O2 153.5(3) 16_656 11_666 ?
O2 U1 O2 83.3(3) 16_656 11_666 ?
O1 U1 O2 70.2(2) 6_554 6_554 ?
O1 U1 O2 153.5(3) . 6_554 ?
O1 U1 O2 74.6(3) 11_666 6_554 ?
O1 U1 O2 73.1(3) 16_656 6_554 ?
O2 U1 O2 123.9(2) 16_656 6_554 ?
O2 U1 O2 123.9(2) 11_666 6_554 ?
O1 U1 O2 153.5(3) 6_554 . ?
O1 U1 O2 70.2(2) . . ?
O1 U1 O2 73.1(3) 11_666 . ?
O1 U1 O2 74.6(3) 16_656 . ?
O2 U1 O2 123.9(2) 16_656 . ?
O2 U1 O2 123.9(2) 11_666 . ?
O2 U1 O2 83.3(3) 6_554 . ?
O4 U2 O4 137.0(3) . 6_554 ?
O4 U2 O5 95.7(3) . 6_554 ?
O4 U2 O5 100.0(2) 6_554 6_554 ?
O4 U2 O5 100.0(2) . . ?
O4 U2 O5 95.7(3) 6_554 . ?
O5 U2 O5 136.1(4) 6_554 . ?
O4 U2 O3 75.8(3) . 6_554 ?
O4 U2 O3 70.8(2) 6_554 6_554 ?
O5 U2 O3 150.2(3) 6_554 6_554 ?
O5 U2 O3 73.6(3) . 6_554 ?
O4 U2 O3 70.8(2) . . ?
O4 U2 O3 75.8(3) 6_554 . ?
O5 U2 O3 73.6(3) 6_554 . ?
O5 U2 O3 150.2(3) . . ?
O3 U2 O3 76.6(4) 6_554 . ?
O4 U2 O6 150.1(3) . 6_554 ?
O4 U2 O6 72.9(2) 6_554 6_554 ?
O5 U2 O6 72.8(3) 6_554 6_554 ?
O5 U2 O6 73.3(3) . 6_554 ?
O3 U2 O6 127.2(3) 6_554 6_554 ?
O3 U2 O6 128.4(3) . 6_554 ?
O4 U2 O6 72.9(2) . . ?
O4 U2 O6 150.1(3) 6_554 . ?
O5 U2 O6 73.3(3) 6_554 . ?
O5 U2 O6 72.8(3) . . ?
O3 U2 O6 128.4(3) 6_554 . ?
O3 U2 O6 127.2(3) . . ?
O6 U2 O6 77.3(4) 6_554 . ?

_refine_diff_density_max         2.614
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.157


_exptl_crystal_recrystallization_method Sublimation
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
