# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 2038396'
loop_
_audit_author_name
_audit_author_address
'Korey Carter'
;The George Washington University
United States of America
;
_audit_update_record             
;
2020-10-14 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H16 Ag2 I4 N2 O18 U2'
_exptl_crystal_recrystallization_method Hydrothermal
_chemical_melting_point          ?

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         1867.83

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'
H H 0.0000 0.0000 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
N N 0.0061 0.0033 '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'
_chemical_absolute_configuration ?

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

_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.
;

_cell_length_a                   8.8109(4)
_cell_length_b                   11.4713(6)
_cell_length_c                   11.4852(6)
_cell_angle_alpha                117.072(4)
_cell_angle_beta                 106.043(3)
_cell_angle_gamma                91.445(3)
_cell_volume                     977.81(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12390
_cell_measurement_theta_min      4.887
_cell_measurement_theta_max      53.733
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.172
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    12.476
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5966
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015)'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12390
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.026
_diffrn_reflns_theta_max         26.984
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4264
_reflns_number_gt                3433
_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       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'

_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)+(0.0286P)²+6.5843P] 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         4264
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0879
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_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 0.73783(4) 0.51964(3) 0.74464(3) 0.04345(11) Uani 1 1 d . . . . .
I1 I 0.21458(10) 0.75085(7) 0.78964(8) 0.0711(2) Uani 1 1 d . . . . .
Ag1 Ag 0.23813(11) 0.49852(7) 0.61587(8) 0.0655(2) Uani 1 1 d . . . . .
I2 I 0.16105(12) 0.25145(6) 0.57406(7) 0.0832(3) Uani 1 1 d . . . . .
O2 O 0.5323(8) 0.5206(7) 0.6988(8) 0.0663(18) Uani 1 1 d . . . . .
O1 O 0.9441(8) 0.5199(7) 0.7915(7) 0.0652(18) Uani 1 1 d . . . . .
O8 O 0.7677(9) 0.6472(6) 0.6270(6) 0.0614(18) Uani 1 1 d . . . . .
O3 O 0.7194(9) 0.3819(6) 0.5014(6) 0.0609(18) Uani 1 1 d . . . . .
O7 O 0.7858(9) 0.7612(6) 0.8422(6) 0.0601(18) Uani 1 1 d . . . . .
O4 O 0.6749(9) 0.2783(6) 0.6091(6) 0.0641(19) Uani 1 1 d . . . . .
O6 O 0.7512(9) 0.6243(6) 0.9906(6) 0.0633(18) Uani 1 1 d . . . . .
O5 O 0.7019(9) 0.4107(6) 0.8815(7) 0.0647(19) Uani 1 1 d . . . . .
C2 C 0.6430(11) 0.1427(8) 0.3734(9) 0.045(2) Uani 1 1 d . . . . .
C8 C 0.7938(11) 0.7589(8) 0.7338(9) 0.049(2) Uani 1 1 d . . . . .
C10 C 0.8538(10) 0.9012(8) 0.6255(9) 0.045(2) Uani 1 1 d . . . . .
C3 C 0.6756(11) 0.1125(9) 0.2513(9) 0.048(2) Uani 1 1 d . . . . .
C1 C 0.6808(11) 0.2720(9) 0.4980(9) 0.050(2) Uani 1 1 d . . . . .
C9 C 0.8328(11) 0.8853(8) 0.7334(9) 0.049(2) Uani 1 1 d . . . . .
C11 C 0.8915(12) 1.0253(9) 0.6404(10) 0.055(2) Uani 1 1 d . . . . .
H11 H 0.9030 1.0332 0.5661 0.066 Uiso 1 1 calc R U . . .
C7 C 0.5675(13) 0.0369(9) 0.3777(11) 0.063(3) Uani 1 1 d . . . . .
H7 H 0.5426 0.0535 0.4568 0.076 Uiso 1 1 calc R U . . .
C13 C 0.8934(13) 1.1251(9) 0.8715(10) 0.061(3) Uani 1 1 d . . . . .
H13 H 0.9084 1.2009 0.9556 0.073 Uiso 1 1 calc R U . . .
C4 C 0.6398(13) -0.0179(9) 0.1437(10) 0.063(3) Uani 1 1 d . . . . .
H4 H 0.6655 -0.0370 0.0643 0.075 Uiso 1 1 calc R U . . .
C14 C 0.8531(13) 1.0035(9) 0.8572(10) 0.059(3) Uani 1 1 d . . . . .
H14 H 0.8383 0.9978 0.9316 0.071 Uiso 1 1 calc R U . . .
C5 C 0.5673(14) -0.1177(10) 0.1538(11) 0.070(3) Uani 1 1 d . . . . .
H5 H 0.5441 -0.2044 0.0815 0.084 Uiso 1 1 calc R U . . .
O9 O 0.6995(10) 0.5179(8) 1.0943(7) 0.073(2) Uani 1 1 d . . . . .
C6 C 0.5287(14) -0.0910(10) 0.2692(12) 0.072(3) Uani 1 1 d . . . . .
H6 H 0.4763 -0.1587 0.2749 0.086 Uiso 1 1 calc R U . . .
N1 N 0.7167(10) 0.5169(8) 0.9938(8) 0.058(2) Uani 1 1 d . . . . .
C12 C 0.9122(12) 1.1371(9) 0.7631(10) 0.058(2) Uani 1 1 d . . . . .
H12 H 0.9388 1.2207 0.7728 0.069 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 1.743(7) . ?
U1 O1 1.746(7) . ?
U1 O4 2.433(6) . ?
U1 O7 2.443(6) . ?
U1 O8 2.451(6) . ?
U1 O3 2.458(6) . ?
U1 O6 2.482(6) . ?
U1 O5 2.485(6) . ?
U1 C8 2.840(8) . ?
U1 C1 2.858(9) . ?
U1 N1 2.934(7) . ?
I1 C3 2.112(9) 2_666 ?
I1 Ag1 2.7213(10) . ?
Ag1 O3 2.403(6) 2_666 ?
Ag1 O2 2.464(7) . ?
Ag1 O8 2.500(6) 2_666 ?
Ag1 I2 2.6848(10) . ?
I2 C10 2.123(8) 2_666 ?
O8 C8 1.264(10) . ?
O8 Ag1 2.500(6) 2_666 ?
O3 C1 1.277(10) . ?
O3 Ag1 2.403(6) 2_666 ?
O7 C8 1.255(10) . ?
O4 C1 1.261(10) . ?
O6 N1 1.281(9) . ?
O5 N1 1.278(9) . ?
C2 C3 1.398(11) . ?
C2 C7 1.396(12) . ?
C2 C1 1.462(12) . ?
C8 C9 1.484(11) . ?
C10 C11 1.374(11) . ?
C10 C9 1.391(11) . ?
C10 I2 2.123(8) 2_666 ?
C3 C4 1.394(12) . ?
C3 I1 2.112(9) 2_666 ?
C9 C14 1.409(12) . ?
C11 C12 1.366(13) . ?
C7 C6 1.377(14) . ?
C13 C14 1.354(12) . ?
C13 C12 1.365(13) . ?
C4 C5 1.362(14) . ?
C5 C6 1.361(15) . ?
O9 N1 1.199(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 U1 O1 179.6(4) . . ?
O2 U1 O4 88.0(3) . . ?
O1 U1 O4 92.5(3) . . ?
O2 U1 O7 88.9(3) . . ?
O1 U1 O7 90.7(3) . . ?
O4 U1 O7 170.1(2) . . ?
O2 U1 O8 89.5(3) . . ?
O1 U1 O8 90.4(3) . . ?
O4 U1 O8 118.2(2) . . ?
O7 U1 O8 52.43(19) . . ?
O2 U1 O3 91.5(3) . . ?
O1 U1 O3 88.8(3) . . ?
O4 U1 O3 52.47(19) . . ?
O7 U1 O3 118.28(19) . . ?
O8 U1 O3 65.85(19) . . ?
O2 U1 O6 89.0(3) . . ?
O1 U1 O6 90.7(3) . . ?
O4 U1 O6 118.4(2) . . ?
O7 U1 O6 70.9(2) . . ?
O8 U1 O6 123.4(2) . . ?
O3 U1 O6 170.8(2) . . ?
O2 U1 O5 88.6(3) . . ?
O1 U1 O5 91.5(3) . . ?
O4 U1 O5 67.1(2) . . ?
O7 U1 O5 122.1(2) . . ?
O8 U1 O5 174.3(2) . . ?
O3 U1 O5 119.6(2) . . ?
O6 U1 O5 51.2(2) . . ?
O2 U1 C8 90.0(3) . . ?
O1 U1 C8 89.7(3) . . ?
O4 U1 C8 144.5(2) . . ?
O7 U1 C8 26.1(2) . . ?
O8 U1 C8 26.3(2) . . ?
O3 U1 C8 92.2(2) . . ?
O6 U1 C8 97.0(2) . . ?
O5 U1 C8 148.3(2) . . ?
O2 U1 C1 89.1(3) . . ?
O1 U1 C1 91.4(3) . . ?
O4 U1 C1 26.0(2) . . ?
O7 U1 C1 144.6(2) . . ?
O8 U1 C1 92.2(2) . . ?
O3 U1 C1 26.5(2) . . ?
O6 U1 C1 144.4(2) . . ?
O5 U1 C1 93.2(2) . . ?
C8 U1 C1 118.5(2) . . ?
O2 U1 N1 87.6(3) . . ?
O1 U1 N1 92.3(3) . . ?
O4 U1 N1 92.7(2) . . ?
O7 U1 N1 96.5(2) . . ?
O8 U1 N1 148.9(2) . . ?
O3 U1 N1 145.2(2) . . ?
O6 U1 N1 25.7(2) . . ?
O5 U1 N1 25.6(2) . . ?
C8 U1 N1 122.7(2) . . ?
C1 U1 N1 118.7(2) . . ?
C3 I1 Ag1 110.1(2) 2_666 . ?
O3 Ag1 O2 86.4(2) 2_666 . ?
O3 Ag1 O8 65.92(19) 2_666 2_666 ?
O2 Ag1 O8 90.4(2) . 2_666 ?
O3 Ag1 I2 142.04(15) 2_666 . ?
O2 Ag1 I2 98.17(16) . . ?
O8 Ag1 I2 76.35(13) 2_666 . ?
O3 Ag1 I1 77.38(15) 2_666 . ?
O2 Ag1 I1 98.15(17) . . ?
O8 Ag1 I1 141.68(14) 2_666 . ?
I2 Ag1 I1 138.03(4) . . ?
C10 I2 Ag1 114.1(2) 2_666 . ?
U1 O2 Ag1 174.2(4) . . ?
C8 O8 U1 94.3(5) . . ?
C8 O8 Ag1 152.7(5) . 2_666 ?
U1 O8 Ag1 112.4(2) . 2_666 ?
C1 O3 Ag1 149.7(6) . 2_666 ?
C1 O3 U1 94.5(5) . . ?
Ag1 O3 U1 115.7(2) 2_666 . ?
C8 O7 U1 94.9(5) . . ?
C1 O4 U1 96.2(5) . . ?
N1 O6 U1 97.3(5) . . ?
N1 O5 U1 97.2(5) . . ?
C3 C2 C7 116.3(8) . . ?
C3 C2 C1 127.5(8) . . ?
C7 C2 C1 116.2(8) . . ?
O7 C8 O8 118.3(7) . . ?
O7 C8 C9 119.9(8) . . ?
O8 C8 C9 121.8(7) . . ?
O7 C8 U1 59.0(4) . . ?
O8 C8 U1 59.4(4) . . ?
C9 C8 U1 176.6(7) . . ?
C11 C10 C9 121.3(8) . . ?
C11 C10 I2 111.6(6) . 2_666 ?
C9 C10 I2 127.1(6) . 2_666 ?
C2 C3 C4 120.7(8) . . ?
C2 C3 I1 125.9(6) . 2_666 ?
C4 C3 I1 113.4(7) . 2_666 ?
O4 C1 O3 116.8(8) . . ?
O4 C1 C2 119.7(8) . . ?
O3 C1 C2 123.5(8) . . ?
O4 C1 U1 57.8(4) . . ?
O3 C1 U1 59.1(4) . . ?
C2 C1 U1 176.4(6) . . ?
C10 C9 C14 115.8(8) . . ?
C10 C9 C8 127.7(8) . . ?
C14 C9 C8 116.5(7) . . ?
C12 C11 C10 120.8(8) . . ?
C6 C7 C2 122.5(10) . . ?
C14 C13 C12 120.3(9) . . ?
C5 C4 C3 120.5(9) . . ?
C13 C14 C9 122.3(9) . . ?
C4 C5 C6 120.3(9) . . ?
C5 C6 C7 119.6(10) . . ?
O9 N1 O5 123.9(8) . . ?
O9 N1 O6 122.0(8) . . ?
O5 N1 O6 114.1(7) . . ?
O9 N1 U1 176.2(7) . . ?
O5 N1 U1 57.2(4) . . ?
O6 N1 U1 57.1(4) . . ?
C13 C12 C11 119.4(8) . . ?

_refine_diff_density_max         2.513
_refine_diff_density_min         -2.270
_refine_diff_density_rms         0.163

_shelxl_version_number           2014-1


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 2038398'
loop_
_audit_author_name
_audit_author_address
'Korey Carter'
;The George Washington University
United States of America
;
_audit_update_record             
;
2020-10-14 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H12 Ag I3 O8 U'
_exptl_crystal_recrystallization_method Hydrothermal
_chemical_melting_point          ?

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         1118.91

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'
H H 0.0000 0.0000 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration ?

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'

_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.
;

_cell_length_a                   9.1545(5)
_cell_length_b                   14.2946(7)
_cell_length_c                   19.4243(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.878(11)
_cell_angle_gamma                90
_cell_volume                     2536.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    33471
_cell_measurement_theta_min      4.800
_cell_measurement_theta_max      54.134
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.931
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    10.845
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6598
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015)'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32698
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.770
_diffrn_reflns_theta_max         27.621
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5885
_reflns_number_gt                4884
_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       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'SIR92 (Gualardi, 1994)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'

_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)+(0.0310P)²+4.8458P] 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         5885
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0720
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 0.64952(2) 0.06859(2) 0.87719(2) 0.02699(6) Uani 1 1 d . . . . .
I1 I 0.09794(4) -0.11395(3) 0.80501(2) 0.03801(10) Uani 1 1 d . . . . .
I3 I 0.63033(5) -0.57575(3) 0.87691(2) 0.04864(12) Uani 1 1 d . . . . .
Ag1 Ag 0.28313(5) -0.07581(4) 0.91556(2) 0.04853(13) Uani 1 1 d . . . . .
I2 I -0.12664(6) 0.35785(4) 1.06059(3) 0.07862(19) Uani 1 1 d . . . . .
O7 O 0.5385(4) -0.0851(3) 0.9016(2) 0.0371(9) Uani 1 1 d . . . . .
O1 O 0.5676(4) 0.0659(3) 0.7919(2) 0.0389(9) Uani 1 1 d . . . . .
O8 O 0.7479(4) -0.0880(3) 0.8555(2) 0.0392(9) Uani 1 1 d . . . . .
O5 O 0.5054(4) 0.2084(3) 0.9031(2) 0.0436(10) Uani 1 1 d . . . . .
O6 O 0.4017(4) 0.0738(3) 0.9169(2) 0.0420(10) Uani 1 1 d . . . . .
O2 O 0.7279(4) 0.0708(3) 0.96431(19) 0.0376(9) Uani 1 1 d . . . . .
O4 O 0.7795(4) 0.2098(3) 0.8492(2) 0.0399(9) Uani 1 1 d . . . . .
O3 O 0.8954(4) 0.0781(2) 0.8363(2) 0.0378(9) Uani 1 1 d . . . . .
C3 C 1.1334(6) 0.1704(4) 0.7794(3) 0.0363(12) Uani 1 1 d . . . . .
H3 H 1.1387 0.1057 0.7841 0.044 Uiso 1 1 calc R U . . .
C15 C 0.6414(5) -0.1324(4) 0.8768(3) 0.0297(11) Uani 1 1 d . . . . .
C1 C 0.8907(6) 0.1658(4) 0.8304(3) 0.0312(11) Uani 1 1 d . . . . .
C10 C 0.2588(6) 0.3056(4) 0.9496(3) 0.0411(13) Uani 1 1 d . . . . .
H10 H 0.3315 0.3415 0.9314 0.049 Uiso 1 1 calc R U . . .
C5 C 1.2351(5) 0.3133(4) 0.7433(2) 0.0301(11) Uani 1 1 d . . . . .
C19 C 0.6283(6) -0.4295(3) 0.8734(3) 0.0344(12) Uani 1 1 d . . . . .
C7 C 1.0073(6) 0.3144(4) 0.7955(3) 0.0360(12) Uani 1 1 d . . . . .
H7 H 0.9280 0.3470 0.8110 0.043 Uiso 1 1 calc R U . . .
C2 C 1.0125(5) 0.2183(4) 0.8016(3) 0.0290(11) Uani 1 1 d . . . . .
C11 C 0.1439(7) 0.3493(5) 0.9795(3) 0.0495(16) Uani 1 1 d . . . . .
H11 H 0.1380 0.4142 0.9810 0.059 Uiso 1 1 calc R U . . .
C13 C 0.0408(6) 0.1991(5) 1.0029(3) 0.0480(15) Uani 1 1 d . . . . .
H13 H -0.0342 0.1639 1.0199 0.058 Uiso 1 1 calc R U . . .
C9 C 0.2665(6) 0.2088(4) 0.9467(3) 0.0344(12) Uani 1 1 d . . . . .
C6 C 1.1188(6) 0.3631(4) 0.7664(3) 0.0360(12) Uani 1 1 d . . . . .
H6 H 1.1153 0.4279 0.7626 0.043 Uiso 1 1 calc R U . . .
C21 C 0.7374(6) -0.2865(4) 0.8402(3) 0.0368(12) Uani 1 1 d . . . . .
H21 H 0.8091 -0.2552 0.8175 0.044 Uiso 1 1 calc R U . . .
C18 C 0.5245(6) -0.3806(4) 0.9070(3) 0.0429(14) Uani 1 1 d . . . . .
H18 H 0.4532 -0.4127 0.9294 0.052 Uiso 1 1 calc R U . . .
C12 C 0.0381(6) 0.2945(5) 1.0071(3) 0.0450(15) Uani 1 1 d . . . . .
C14 C 0.1565(6) 0.1548(5) 0.9729(3) 0.0423(14) Uani 1 1 d . . . . .
H14 H 0.1601 0.0899 0.9705 0.051 Uiso 1 1 calc R U . . .
C8 C 0.3963(6) 0.1628(4) 0.9210(3) 0.0338(12) Uani 1 1 d . . . . .
C16 C 0.6353(5) -0.2348(4) 0.8742(2) 0.0319(12) Uani 1 1 d . . . . .
C20 C 0.7344(6) -0.3823(4) 0.8394(3) 0.0380(13) Uani 1 1 d . . . . .
H20 H 0.8033 -0.4155 0.8162 0.046 Uiso 1 1 calc R U . . .
C17 C 0.5266(6) -0.2843(4) 0.9072(3) 0.0384(13) Uani 1 1 d . . . . .
H17 H 0.4556 -0.2516 0.9294 0.046 Uiso 1 1 calc R U . . .
C4 C 1.2459(6) 0.2183(4) 0.7503(3) 0.0364(12) Uani 1 1 d . . . . .
H4 H 1.3269 0.1864 0.7358 0.044 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 1.772(4) . ?
U1 O2 1.793(4) . ?
U1 O4 2.423(4) . ?
U1 O3 2.441(4) . ?
U1 O6 2.446(4) . ?
U1 O8 2.460(4) . ?
U1 O5 2.466(4) . ?
U1 O7 2.479(4) . ?
U1 C1 2.812(5) . ?
U1 C8 2.860(5) . ?
U1 C15 2.874(5) . ?
I1 C5 2.120(5) 2_646 ?
I1 Ag1 2.7000(7) . ?
I3 C19 2.092(5) . ?
Ag1 O2 2.343(4) 3_657 ?
Ag1 O7 2.375(4) . ?
Ag1 O6 2.397(4) . ?
I2 C12 2.094(6) . ?
O7 C15 1.280(6) . ?
O8 C15 1.257(6) . ?
O5 C8 1.261(6) . ?
O6 C8 1.276(6) . ?
O2 Ag1 2.343(4) 3_657 ?
O4 C1 1.271(6) . ?
O3 C1 1.260(6) . ?
C3 C2 1.394(7) . ?
C3 C4 1.389(7) . ?
C15 C16 1.466(8) . ?
C1 C2 1.484(7) . ?
C10 C11 1.385(8) . ?
C10 C9 1.387(8) . ?
C5 C4 1.368(8) . ?
C5 C6 1.380(7) . ?
C5 I1 2.120(5) 2_656 ?
C19 C18 1.378(8) . ?
C19 C20 1.387(8) . ?
C7 C2 1.379(7) . ?
C7 C6 1.386(7) . ?
C11 C12 1.381(9) . ?
C13 C12 1.366(10) . ?
C13 C14 1.395(8) . ?
C9 C14 1.392(8) . ?
C9 C8 1.474(7) . ?
C21 C20 1.370(8) . ?
C21 C16 1.392(7) . ?
C18 C17 1.377(8) . ?
C16 C17 1.411(7) . ?

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 O2 178.51(16) . . ?
O1 U1 O4 89.55(16) . . ?
O2 U1 O4 91.48(15) . . ?
O1 U1 O3 92.21(16) . . ?
O2 U1 O3 89.27(16) . . ?
O4 U1 O3 53.34(12) . . ?
O1 U1 O6 87.27(17) . . ?
O2 U1 O6 91.28(16) . . ?
O4 U1 O6 121.69(12) . . ?
O3 U1 O6 175.02(12) . . ?
O1 U1 O8 87.50(16) . . ?
O2 U1 O8 92.87(16) . . ?
O4 U1 O8 121.89(12) . . ?
O3 U1 O8 68.80(12) . . ?
O6 U1 O8 116.10(12) . . ?
O1 U1 O5 90.58(16) . . ?
O2 U1 O5 88.78(16) . . ?
O4 U1 O5 69.40(13) . . ?
O3 U1 O5 122.63(12) . . ?
O6 U1 O5 52.45(12) . . ?
O8 U1 O5 168.50(12) . . ?
O1 U1 O7 90.35(16) . . ?
O2 U1 O7 88.74(15) . . ?
O4 U1 O7 174.04(12) . . ?
O3 U1 O7 120.71(12) . . ?
O6 U1 O7 64.25(12) . . ?
O8 U1 O7 52.15(12) . . ?
O5 U1 O7 116.56(12) . . ?
O1 U1 C1 90.05(17) . . ?
O2 U1 C1 91.35(16) . . ?
O4 U1 C1 26.81(13) . . ?
O3 U1 C1 26.56(13) . . ?
O6 U1 C1 148.46(13) . . ?
O8 U1 C1 95.14(14) . . ?
O5 U1 C1 96.20(13) . . ?
O7 U1 C1 147.23(13) . . ?
O1 U1 C8 89.31(17) . . ?
O2 U1 C8 89.52(17) . . ?
O4 U1 C8 95.43(13) . . ?
O3 U1 C8 148.70(13) . . ?
O6 U1 C8 26.39(13) . . ?
O8 U1 C8 142.49(14) . . ?
O5 U1 C8 26.07(13) . . ?
O7 U1 C8 90.53(13) . . ?
C1 U1 C8 122.24(16) . . ?
O1 U1 C15 88.07(16) . . ?
O2 U1 C15 91.64(15) . . ?
O4 U1 C15 147.68(13) . . ?
O3 U1 C15 94.55(13) . . ?
O6 U1 C15 90.38(13) . . ?
O8 U1 C15 25.81(12) . . ?
O5 U1 C15 142.82(13) . . ?
O7 U1 C15 26.37(12) . . ?
C1 U1 C15 120.95(14) . . ?
C8 U1 C15 116.75(14) . . ?
C5 I1 Ag1 91.06(14) 2_646 . ?
O2 Ag1 O7 102.96(14) 3_657 . ?
O2 Ag1 O6 90.68(14) 3_657 . ?
O7 Ag1 O6 66.58(13) . . ?
O2 Ag1 I1 136.98(9) 3_657 . ?
O7 Ag1 I1 117.90(10) . . ?
O6 Ag1 I1 116.62(11) . . ?
C15 O7 Ag1 145.8(3) . . ?
C15 O7 U1 94.3(3) . . ?
Ag1 O7 U1 113.07(15) . . ?
C15 O8 U1 95.8(3) . . ?
C8 O5 U1 94.7(3) . . ?
C8 O6 Ag1 150.5(3) . . ?
C8 O6 U1 95.2(3) . . ?
Ag1 O6 U1 113.49(14) . . ?
U1 O2 Ag1 154.0(2) . 3_657 ?
C1 O4 U1 93.9(3) . . ?
C1 O3 U1 93.4(3) . . ?
C2 C3 C4 120.7(5) . . ?
O8 C15 O7 117.7(5) . . ?
O8 C15 C16 121.4(4) . . ?
O7 C15 C16 120.9(4) . . ?
O8 C15 U1 58.4(3) . . ?
O7 C15 U1 59.4(3) . . ?
C16 C15 U1 178.1(4) . . ?
O3 C1 O4 119.3(5) . . ?
O3 C1 C2 121.0(5) . . ?
O4 C1 C2 119.7(5) . . ?
O3 C1 U1 60.1(3) . . ?
O4 C1 U1 59.3(3) . . ?
C2 C1 U1 176.4(4) . . ?
C11 C10 C9 120.7(6) . . ?
C4 C5 C6 122.1(5) . . ?
C4 C5 I1 118.8(4) . 2_656 ?
C6 C5 I1 119.1(4) . 2_656 ?
C18 C19 C20 120.4(5) . . ?
C18 C19 I3 119.8(4) . . ?
C20 C19 I3 119.8(4) . . ?
C2 C7 C6 120.9(5) . . ?
C7 C2 C3 119.1(5) . . ?
C7 C2 C1 120.9(5) . . ?
C3 C2 C1 120.1(5) . . ?
C10 C11 C12 118.6(6) . . ?
C12 C13 C14 119.7(6) . . ?
C10 C9 C14 119.8(5) . . ?
C10 C9 C8 120.2(5) . . ?
C14 C9 C8 119.8(5) . . ?
C5 C6 C7 118.6(5) . . ?
C20 C21 C16 121.5(5) . . ?
C17 C18 C19 120.0(5) . . ?
C13 C12 C11 121.8(5) . . ?
C13 C12 I2 118.5(5) . . ?
C11 C12 I2 119.6(5) . . ?
C9 C14 C13 119.3(6) . . ?
O5 C8 O6 117.6(5) . . ?
O5 C8 C9 122.3(5) . . ?
O6 C8 C9 120.1(5) . . ?
O5 C8 U1 59.3(3) . . ?
O6 C8 U1 58.4(3) . . ?
C9 C8 U1 177.2(4) . . ?
C21 C16 C17 117.8(5) . . ?
C21 C16 C15 121.4(5) . . ?
C17 C16 C15 120.7(5) . . ?
C21 C20 C19 119.7(5) . . ?
C18 C17 C16 120.6(5) . . ?
C5 C4 C3 118.6(5) . . ?

_refine_diff_density_max         1.954
_refine_diff_density_min         -1.889
_refine_diff_density_rms         0.166

_shelxl_version_number           2014-1


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 2038397'
loop_
_audit_author_name
_audit_author_address
'Korey Carter'
;The George Washington University
United States of America
;
_audit_update_record             
;
2020-10-14 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H12 Ag I3 O8 U'
_exptl_crystal_recrystallization_method Hydrothermal
_chemical_melting_point          ?

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         1118.91

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'
H H 0.0000 0.0000 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration ?

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

_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.
;

_cell_length_a                   8.677(7)
_cell_length_b                   9.815(8)
_cell_length_c                   15.0560(11)
_cell_angle_alpha                97.859(6)
_cell_angle_beta                 98.971(7)
_cell_angle_gamma                101.625(7)
_cell_volume                     1221.7(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15464
_cell_measurement_theta_min      4.700
_cell_measurement_theta_max      43.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.042
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    11.256
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6430
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2015)'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15464
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.390
_diffrn_reflns_theta_max         26.983
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5310
_reflns_number_gt                3518
_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       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'SIR92 (Gualardi, 1994)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'

_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)+(0.0221P)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         5310
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.0821
_refine_ls_wR_factor_gt          0.0687
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_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 0.55118(4) 0.46068(4) 0.74910(3) 0.02975(11) Uani 1 1 d . . . . .
I3 I 1.16300(8) 0.13447(7) 0.83886(5) 0.0462(2) Uani 1 1 d . . . . .
I1 I 0.97598(8) 0.23827(7) 0.58506(5) 0.0493(2) Uani 1 1 d . . . . .
I2 I 1.28429(8) 1.01839(7) 1.09732(5) 0.0492(2) Uani 1 1 d . . . . .
Ag1 Ag 0.88727(12) 0.22366(10) 0.76715(7) 0.0747(4) Uani 1 1 d . . . . .
O7 O 0.4653(7) 0.6835(6) 0.7781(4) 0.0359(16) Uani 1 1 d . . . . .
O2 O 0.4791(7) 0.4093(6) 0.8458(4) 0.0382(16) Uani 1 1 d . . . . .
O3 O 0.3759(7) 0.2482(6) 0.6510(4) 0.0400(17) Uani 1 1 d . . . . .
O8 O 0.2886(7) 0.5033(6) 0.6923(4) 0.0418(18) Uani 1 1 d . . . . .
O6 O 0.7658(7) 0.6439(6) 0.8530(4) 0.0414(18) Uani 1 1 d . . . . .
O4 O 0.6096(7) 0.2206(6) 0.7130(4) 0.0363(16) Uani 1 1 d . . . . .
O5 O 0.8269(7) 0.4409(6) 0.8137(5) 0.0410(17) Uani 1 1 d . . . . .
O1 O 0.6209(7) 0.5100(6) 0.6528(4) 0.0372(16) Uani 1 1 d . . . . .
C12 C 1.3345(11) 0.7362(11) 1.0157(7) 0.043(3) Uani 1 1 d . . . . .
H12 H 1.4372 0.7736 1.0496 0.052 Uiso 1 1 calc R U . . .
C11 C 1.2200(11) 0.8147(9) 1.0174(6) 0.032(2) Uani 1 1 d . . . . .
C20 C -0.0575(11) 0.7419(11) 0.6535(7) 0.044(3) Uani 1 1 d . . . . .
H20 H -0.1525 0.7069 0.6113 0.052 Uiso 1 1 calc R U . . .
C6 C 0.4923(12) -0.2078(9) 0.5783(7) 0.039(3) Uani 1 1 d . . . . .
H6 H 0.5609 -0.2681 0.5880 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2877(10) -0.0263(9) 0.5507(6) 0.029(2) Uani 1 1 d . . . . .
H3 H 0.2198 0.0344 0.5401 0.035 Uiso 1 1 calc R U . . .
C7 C 0.5333(11) -0.0683(9) 0.6261(6) 0.033(2) Uani 1 1 d . . . . .
H7 H 0.6299 -0.0356 0.6672 0.039 Uiso 1 1 calc R U . . .
C17 C 0.2347(11) 0.8537(9) 0.7724(6) 0.034(2) Uani 1 1 d . . . . .
H17 H 0.3332 0.8931 0.8107 0.041 Uiso 1 1 calc R U . . .
C9 C 1.0299(11) 0.6260(9) 0.9132(6) 0.033(2) Uani 1 1 d . . . . .
C16 C 0.2037(10) 0.7167(8) 0.7234(6) 0.026(2) Uani 1 1 d . . . . .
C10 C 1.0673(10) 0.7607(10) 0.9646(6) 0.032(2) Uani 1 1 d . . . . .
H10 H 0.9908 0.8148 0.9639 0.039 Uiso 1 1 calc R U . . .
C13 C 1.2985(11) 0.6039(11) 0.9646(7) 0.046(3) Uani 1 1 d . . . . .
H13 H 1.3756 0.5503 0.9646 0.056 Uiso 1 1 calc R U . . .
C8 C 0.8693(11) 0.5696(9) 0.8579(6) 0.031(2) Uani 1 1 d . . . . .
C5 C 0.6509(11) 0.2544(9) 0.4834(6) 0.032(2) Uani 1 1 d . . . . .
H5 H 0.6783 0.3455 0.5169 0.038 Uiso 1 1 calc R U . . .
C4 C 0.7525(11) 0.1645(9) 0.4945(6) 0.033(2) Uani 1 1 d . . . . .
C2 C 0.4311(10) 0.0195(9) 0.6121(6) 0.028(2) Uani 1 1 d . . . . .
C18 C 1.1171(10) -0.0693(8) 0.7634(6) 0.028(2) Uani 1 1 d . . . . .
C21 C 0.0576(11) 0.6597(9) 0.6658(7) 0.038(3) Uani 1 1 d . . . . .
H21 H 0.0351 0.5671 0.6350 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3253(11) 0.6308(9) 0.7344(6) 0.034(2) Uani 1 1 d . . . . .
C19 C -0.0270(12) 0.8751(10) 0.7053(7) 0.043(3) Uani 1 1 d . . . . .
H19 H -0.1049 0.9278 0.7007 0.051 Uiso 1 1 calc R U . . .
C14 C 1.1489(11) 0.5512(9) 0.9136(7) 0.039(3) Uani 1 1 d . . . . .
H14 H 1.1260 0.4619 0.8778 0.046 Uiso 1 1 calc R U . . .
C1 C 0.4756(11) 0.1709(9) 0.6615(6) 0.031(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 1.746(6) . ?
U1 O2 1.768(6) . ?
U1 O8 2.444(6) . ?
U1 O3 2.454(6) . ?
U1 O7 2.455(6) . ?
U1 O6 2.474(6) . ?
U1 O5 2.494(6) . ?
U1 O4 2.514(6) . ?
U1 C15 2.822(9) . ?
U1 C1 2.866(9) . ?
U1 C8 2.893(10) . ?
I3 C18 2.090(8) . ?
I3 Ag1 2.820(2) . ?
I1 C4 2.117(9) . ?
I1 Ag1 2.9750(15) . ?
I2 C11 2.107(9) . ?
Ag1 O5 2.339(6) . ?
Ag1 O4 2.413(6) . ?
O7 C15 1.258(10) . ?
O3 C1 1.267(10) . ?
O8 C15 1.277(10) . ?
O6 C8 1.266(10) . ?
O4 C1 1.256(10) . ?
O5 C8 1.296(10) . ?
C12 C13 1.365(13) . ?
C12 C11 1.376(12) . ?
C12 H12 0.9300 . ?
C11 C10 1.393(12) . ?
C20 C19 1.380(13) . ?
C20 C21 1.411(12) . ?
C20 H20 0.9300 . ?
C6 C5 1.382(12) 2_656 ?
C6 C7 1.404(11) . ?
C6 H6 0.9300 . ?
C3 C2 1.381(11) . ?
C3 C4 1.382(11) 2_656 ?
C3 H3 0.9300 . ?
C7 C2 1.368(11) . ?
C7 H7 0.9300 . ?
C17 C18 1.388(12) 1_465 ?
C17 C16 1.395(11) . ?
C17 H17 0.9300 . ?
C9 C14 1.382(12) . ?
C9 C10 1.386(12) . ?
C9 C8 1.464(12) . ?
C16 C21 1.383(12) . ?
C16 C15 1.481(12) . ?
C10 H10 0.9300 . ?
C13 C14 1.361(12) . ?
C13 H13 0.9300 . ?
C5 C4 1.376(12) . ?
C5 C6 1.382(12) 2_656 ?
C5 H5 0.9300 . ?
C4 C3 1.382(11) 2_656 ?
C2 C1 1.512(12) . ?
C18 C19 1.370(12) 1_645 ?
C18 C17 1.388(11) 1_645 ?
C21 H21 0.9300 . ?
C19 C18 1.370(12) 1_465 ?
C19 H19 0.9300 . ?
C14 H14 0.9300 . ?

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 O2 179.4(3) . . ?
O1 U1 O8 90.8(3) . . ?
O2 U1 O8 88.9(3) . . ?
O1 U1 O3 88.7(3) . . ?
O2 U1 O3 90.7(3) . . ?
O8 U1 O3 69.1(2) . . ?
O1 U1 O7 90.3(2) . . ?
O2 U1 O7 89.9(2) . . ?
O8 U1 O7 53.22(19) . . ?
O3 U1 O7 122.3(2) . . ?
O1 U1 O6 91.9(3) . . ?
O2 U1 O6 88.7(3) . . ?
O8 U1 O6 122.4(2) . . ?
O3 U1 O6 168.5(2) . . ?
O7 U1 O6 69.2(2) . . ?
O1 U1 O5 88.9(3) . . ?
O2 U1 O5 91.4(3) . . ?
O8 U1 O5 174.7(2) . . ?
O3 U1 O5 116.2(2) . . ?
O7 U1 O5 121.5(2) . . ?
O6 U1 O5 52.34(19) . . ?
O1 U1 O4 91.0(2) . . ?
O2 U1 O4 88.7(2) . . ?
O8 U1 O4 121.0(2) . . ?
O3 U1 O4 52.1(2) . . ?
O7 U1 O4 174.15(19) . . ?
O6 U1 O4 116.47(19) . . ?
O5 U1 O4 64.29(19) . . ?
O1 U1 C15 91.7(3) . . ?
O2 U1 C15 88.3(3) . . ?
O8 U1 C15 26.8(2) . . ?
O3 U1 C15 95.9(2) . . ?
O7 U1 C15 26.4(2) . . ?
O6 U1 C15 95.5(2) . . ?
O5 U1 C15 147.8(2) . . ?
O4 U1 C15 147.8(2) . . ?
O1 U1 C1 89.5(3) . . ?
O2 U1 C1 90.1(3) . . ?
O8 U1 C1 95.2(2) . . ?
O3 U1 C1 26.1(2) . . ?
O7 U1 C1 148.4(2) . . ?
O6 U1 C1 142.4(2) . . ?
O5 U1 C1 90.2(2) . . ?
O4 U1 C1 26.0(2) . . ?
C15 U1 C1 122.0(3) . . ?
O1 U1 C8 90.2(3) . . ?
O2 U1 C8 90.4(3) . . ?
O8 U1 C8 148.1(2) . . ?
O3 U1 C8 142.8(2) . . ?
O7 U1 C8 94.9(2) . . ?
O6 U1 C8 25.8(2) . . ?
O5 U1 C8 26.5(2) . . ?
O4 U1 C8 90.8(2) . . ?
C15 U1 C8 121.3(3) . . ?
C1 U1 C8 116.7(3) . . ?
C18 I3 Ag1 100.9(2) . . ?
C4 I1 Ag1 102.8(2) . . ?
O5 Ag1 O4 68.2(2) . . ?
O5 Ag1 I3 126.13(15) . . ?
O4 Ag1 I3 160.45(15) . . ?
O5 Ag1 I1 105.48(18) . . ?
O4 Ag1 I1 93.80(16) . . ?
I3 Ag1 I1 94.33(5) . . ?
C15 O7 U1 93.3(5) . . ?
C1 O3 U1 95.4(5) . . ?
C15 O8 U1 93.3(5) . . ?
C8 O6 U1 95.9(5) . . ?
C1 O4 Ag1 153.3(6) . . ?
C1 O4 U1 92.9(5) . . ?
Ag1 O4 U1 111.8(2) . . ?
C8 O5 Ag1 150.6(6) . . ?
C8 O5 U1 94.2(5) . . ?
Ag1 O5 U1 115.2(2) . . ?
C13 C12 C11 120.5(9) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C11 C10 119.9(8) . . ?
C12 C11 I2 118.4(7) . . ?
C10 C11 I2 121.6(7) . . ?
C19 C20 C21 118.9(9) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C5 C6 C7 119.3(8) 2_656 . ?
C5 C6 H6 120.3 2_656 . ?
C7 C6 H6 120.3 . . ?
C2 C3 C4 118.3(8) . 2_656 ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 2_656 . ?
C2 C7 C6 120.1(9) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C18 C17 C16 119.4(9) 1_465 . ?
C18 C17 H17 120.3 1_465 . ?
C16 C17 H17 120.3 . . ?
C14 C9 C10 118.2(9) . . ?
C14 C9 C8 122.1(8) . . ?
C10 C9 C8 119.6(8) . . ?
C21 C16 C17 119.9(8) . . ?
C21 C16 C15 119.8(8) . . ?
C17 C16 C15 120.3(8) . . ?
C9 C10 C11 119.8(8) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C14 C13 C12 119.4(9) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
O6 C8 O5 117.6(8) . . ?
O6 C8 C9 121.2(8) . . ?
O5 C8 C9 121.2(8) . . ?
O6 C8 U1 58.3(5) . . ?
O5 C8 U1 59.3(5) . . ?
C9 C8 U1 179.5(7) . . ?
C4 C5 C6 119.2(8) . 2_656 ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 2_656 . ?
C5 C4 C3 122.0(8) . 2_656 ?
C5 C4 I1 119.3(6) . . ?
C3 C4 I1 118.7(7) 2_656 . ?
C7 C2 C3 121.0(8) . . ?
C7 C2 C1 120.5(8) . . ?
C3 C2 C1 118.4(8) . . ?
C19 C18 C17 120.8(8) 1_645 1_645 ?
C19 C18 I3 120.1(7) 1_645 . ?
C17 C18 I3 119.1(6) 1_645 . ?
C16 C21 C20 120.1(8) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
O7 C15 O8 119.9(8) . . ?
O7 C15 C16 121.6(8) . . ?
O8 C15 C16 118.3(8) . . ?
O7 C15 U1 60.3(5) . . ?
O8 C15 U1 59.8(5) . . ?
C16 C15 U1 177.9(6) . . ?
C18 C19 C20 120.7(9) 1_465 . ?
C18 C19 H19 119.7 1_465 . ?
C20 C19 H19 119.7 . . ?
C13 C14 C9 122.2(9) . . ?
C13 C14 H14 118.9 . . ?
C9 C14 H14 118.9 . . ?
O4 C1 O3 119.7(8) . . ?
O4 C1 C2 120.9(8) . . ?
O3 C1 C2 119.4(8) . . ?
O4 C1 U1 61.2(5) . . ?
O3 C1 U1 58.5(4) . . ?
C2 C1 U1 177.6(6) . . ?

_refine_diff_density_max         1.073
_refine_diff_density_min         -1.403
_refine_diff_density_rms         0.222

_shelxl_version_number           2014-1


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Compound_4
_database_code_depnum_ccdc_archive 'CCDC 2038399'
loop_
_audit_author_name
_audit_author_address
'Korey Carter'
;The George Washington University
United States of America
;
_audit_update_record             
;
2020-10-14 deposited with the CCDC.	2020-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H9 Ag I6 O8 U'
_exptl_crystal_recrystallization_method Hydrothermal
_chemical_melting_point          ?

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         1496.58

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'
H H 0.0000 0.0000 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration ?

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

_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.
;

_cell_length_a                   11.210(7)
_cell_length_b                   12.407(8)
_cell_length_c                   23.0870(11)
_cell_angle_alpha                77.655(6)
_cell_angle_beta                 82.316(6)
_cell_angle_gamma                74.954(7)
_cell_volume                     3019(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    55100
_cell_measurement_theta_min      4.449
_cell_measurement_theta_max      53.982
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.293
_exptl_crystal_F_000             2624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    12.183
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4325
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74469
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.730
_diffrn_reflns_theta_max         27.178
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13355
_reflns_number_gt                9587
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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       'APEX, Bruker-AXS'
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_structure_solution    'SIR92 (Gualardi, 1994)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'

_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)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         13355
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0849
_refine_ls_wR_factor_gt          0.0773
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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 0.81178(2) 0.99687(2) 0.76036(2) 0.02697(7) Uani 1 1 d . . . . .
U2 U 0.17203(2) 0.51972(2) 0.74403(2) 0.02662(7) Uani 1 1 d . . . . .
I3 I 0.47150(5) 1.32916(5) 0.62859(2) 0.04295(14) Uani 1 1 d . . . . .
I11 I 0.61781(5) 0.48712(5) 0.81661(2) 0.04351(14) Uani 1 1 d . . . . .
I4 I 0.91060(6) 1.13159(5) 0.40767(2) 0.04761(15) Uani 1 1 d . . . . .
I1 I 0.28739(5) 1.00803(5) 0.68495(2) 0.04598(15) Uani 1 1 d . . . . .
I7 I -0.05660(5) 0.19027(5) 0.88338(3) 0.05032(16) Uani 1 1 d . . . . .
I6 I 0.50860(6) 0.73267(5) 1.06586(2) 0.05141(16) Uani 1 1 d . . . . .
I5 I 0.31998(5) 1.16432(5) 0.82596(2) 0.04464(14) Uani 1 1 d . . . . .
I2 I 1.34830(6) 0.61380(5) 0.95018(3) 0.05485(17) Uani 1 1 d . . . . .
I9 I -0.17389(6) 0.34084(5) 0.67440(2) 0.05556(17) Uani 1 1 d . . . . .
Ag1 Ag 0.44443(6) 1.12721(7) 0.71223(3) 0.0540(2) Uani 1 1 d . . . . .
I8 I 0.20026(7) 0.38294(6) 1.08991(2) 0.06299(19) Uani 1 1 d . . . . .
I12 I 0.60264(7) 0.90332(6) 0.56064(3) 0.0729(2) Uani 1 1 d . . . . .
Ag2 Ag -0.13540(6) 0.37722(7) 0.78774(3) 0.0540(2) Uani 1 1 d . . . . .
O15 O 0.3257(5) 0.6043(5) 0.6779(2) 0.0410(14) Uani 1 1 d . . . . .
O16 O 0.3599(5) 0.5582(5) 0.7718(2) 0.0400(13) Uani 1 1 d . . . . .
O7 O 0.8526(5) 1.0528(5) 0.6514(2) 0.0414(14) Uani 1 1 d . . . . .
O14 O -0.0077(4) 0.4885(5) 0.7057(2) 0.0387(13) Uani 1 1 d . . . . .
O12 O 0.1886(5) 0.4624(5) 0.8516(2) 0.0430(14) Uani 1 1 d . . . . .
O3 O 0.2605(5) 0.3839(4) 0.7322(2) 0.0370(13) Uani 1 1 d . . . . .
O11 O 0.0386(4) 0.4164(4) 0.8201(2) 0.0353(12) Uani 1 1 d . . . . .
O6 O 1.0367(5) 0.9510(5) 0.7308(2) 0.0416(14) Uani 1 1 d . . . . .
O5 O 0.9776(4) 0.9063(5) 0.8247(2) 0.0456(15) Uani 1 1 d . . . . .
O13 O 0.1230(5) 0.5561(5) 0.6391(2) 0.0428(14) Uani 1 1 d . . . . .
O9 O 0.5925(5) 1.0315(5) 0.7979(2) 0.0435(14) Uani 1 1 d . . . . .
O2 O 0.8206(5) 1.1320(4) 0.7712(2) 0.0413(13) Uani 1 1 d . . . . .
O10 O 0.7256(5) 0.9578(5) 0.8653(2) 0.0404(14) Uani 1 1 d . . . . .
O1 O 0.8017(6) 0.8639(5) 0.7504(2) 0.0550(16) Uani 1 1 d . . . . .
O8 O 0.6598(5) 1.0976(5) 0.6843(2) 0.0448(15) Uani 1 1 d . . . . .
C3 C 1.2967(7) 0.8923(6) 0.7668(3) 0.0336(18) Uani 1 1 d . . . . .
C19 C 0.3328(8) 0.9176(7) 0.9878(4) 0.047(2) Uani 1 1 d . . . . .
H19 H 0.2734 0.8994 1.0179 0.057 Uiso 1 1 calc R U . . .
O4 O 0.0835(5) 0.6535(5) 0.7550(2) 0.0483(15) Uani 1 1 d . . . . .
C6 C 1.3265(7) 0.7353(6) 0.8717(3) 0.0368(19) Uani 1 1 d . . . . .
C1 C 1.0641(7) 0.9083(7) 0.7830(3) 0.0341(18) Uani 1 1 d . . . . .
C2 C 1.1940(7) 0.8595(7) 0.7986(3) 0.0337(18) Uani 1 1 d . . . . .
C20 C 0.4553(7) 0.8623(6) 0.9922(3) 0.0362(18) Uani 1 1 d . . . . .
C14 C 0.7995(6) 1.1365(6) 0.5345(3) 0.0298(17) Uani 1 1 d . . . . .
H14 H 0.8675 1.0760 0.5431 0.036 Uiso 1 1 calc R U . . .
C9 C 0.7132(6) 1.1692(6) 0.5806(3) 0.0267(16) Uani 1 1 d . . . . .
C21 C 0.5454(7) 0.8896(6) 0.9488(3) 0.0323(17) Uani 1 1 d . . . . .
H21 H 0.6284 0.8531 0.9529 0.039 Uiso 1 1 calc R U . . .
C8 C 0.7432(7) 1.1037(7) 0.6417(3) 0.0313(17) Uani 1 1 d . . . . .
C7 C 1.2126(8) 0.7798(7) 0.8514(3) 0.041(2) Uani 1 1 d . . . . .
H7 H 1.1448 0.7565 0.8732 0.050 Uiso 1 1 calc R U . . .
C16 C 0.5116(6) 0.9720(6) 0.8987(3) 0.0284(16) Uani 1 1 d . . . . .
C13 C 0.7864(7) 1.1918(6) 0.4764(3) 0.0305(17) Uani 1 1 d . . . . .
C10 C 0.6129(6) 1.2614(6) 0.5670(3) 0.0280(16) Uani 1 1 d . . . . .
C5 C 1.4284(7) 0.7694(7) 0.8402(4) 0.040(2) Uani 1 1 d . . . . .
H5 H 1.5064 0.7404 0.8544 0.048 Uiso 1 1 calc R U . . .
C11 C 0.6027(7) 1.3189(6) 0.5090(3) 0.0335(18) Uani 1 1 d . . . . .
H11 H 0.5358 1.3806 0.5003 0.040 Uiso 1 1 calc R U . . .
C17 C 0.3886(7) 1.0286(6) 0.8939(3) 0.0325(17) Uani 1 1 d . . . . .
C12 C 0.6891(7) 1.2872(6) 0.4638(3) 0.0337(18) Uani 1 1 d . . . . .
H12 H 0.6826 1.3288 0.4252 0.040 Uiso 1 1 calc R U . . .
C4 C 1.4134(8) 0.8470(7) 0.7875(4) 0.041(2) Uani 1 1 d . . . . .
H4 H 1.4819 0.8690 0.7657 0.050 Uiso 1 1 calc R U . . .
C15 C 0.6169(7) 0.9897(7) 0.8515(3) 0.0333(18) Uani 1 1 d . . . . .
C18 C 0.2975(7) 1.0006(8) 0.9384(4) 0.048(2) Uani 1 1 d . . . . .
H18 H 0.2145 1.0373 0.9348 0.058 Uiso 1 1 calc R U . . .
I10 I -0.10945(7) 0.77862(7) 0.43727(3) 0.0750(2) Uani 1 1 d . . . . .
C37 C 0.5068(6) 0.6424(6) 0.7037(3) 0.0270(16) Uani 1 1 d . . . . .
C23 C 0.0797(6) 0.3507(6) 0.9240(3) 0.0299(17) Uani 1 1 d . . . . .
C22 C 0.1016(6) 0.4126(6) 0.8626(3) 0.0308(17) Uani 1 1 d . . . . .
C24 C 0.0223(7) 0.2616(7) 0.9413(3) 0.0358(19) Uani 1 1 d . . . . .
C38 C 0.6060(7) 0.6126(6) 0.7376(3) 0.0325(17) Uani 1 1 d . . . . .
C36 C 0.3918(7) 0.5986(6) 0.7190(3) 0.0336(18) Uani 1 1 d . . . . .
C42 C 0.5083(7) 0.7250(6) 0.6529(3) 0.0366(19) Uani 1 1 d . . . . .
H42 H 0.4418 0.7471 0.6294 0.044 Uiso 1 1 calc R U . . .
C30 C -0.0612(7) 0.5406(7) 0.6043(3) 0.0338(18) Uani 1 1 d . . . . .
C28 C 0.1309(7) 0.3829(7) 0.9678(3) 0.0356(18) Uani 1 1 d . . . . .
H28 H 0.1708 0.4422 0.9574 0.043 Uiso 1 1 calc R U . . .
C41 C 0.6081(8) 0.7753(7) 0.6365(3) 0.041(2) Uani 1 1 d . . . . .
C35 C -0.0492(7) 0.6238(7) 0.5540(3) 0.0374(19) Uani 1 1 d . . . . .
H35 H 0.0111 0.6646 0.5508 0.045 Uiso 1 1 calc R U . . .
C25 C 0.0174(8) 0.2048(8) 1.0001(4) 0.049(2) Uani 1 1 d . . . . .
H25 H -0.0216 0.1450 1.0109 0.058 Uiso 1 1 calc R U . . .
C27 C 0.1226(7) 0.3271(8) 1.0264(3) 0.042(2) Uani 1 1 d . . . . .
C31 C -0.1506(8) 0.4795(7) 0.6065(3) 0.040(2) Uani 1 1 d . . . . .
C39 C 0.7063(8) 0.6621(7) 0.7214(4) 0.043(2) Uani 1 1 d . . . . .
H39 H 0.7725 0.6409 0.7452 0.052 Uiso 1 1 calc R U . . .
C34 C -0.1265(8) 0.6455(7) 0.5092(3) 0.044(2) Uani 1 1 d . . . . .
C29 C 0.0233(7) 0.5263(7) 0.6523(3) 0.0367(19) Uani 1 1 d . . . . .
C40 C 0.7076(8) 0.7423(7) 0.6704(4) 0.046(2) Uani 1 1 d . . . . .
H40 H 0.7756 0.7741 0.6588 0.055 Uiso 1 1 calc R U . . .
C26 C 0.0697(8) 0.2363(8) 1.0427(4) 0.051(2) Uani 1 1 d . . . . .
H26 H 0.0691 0.1965 1.0817 0.061 Uiso 1 1 calc R U . . .
C32 C -0.2262(10) 0.5033(9) 0.5605(4) 0.069(3) Uani 1 1 d . . . . .
H32 H -0.2864 0.4629 0.5626 0.083 Uiso 1 1 calc R U . . .
C33 C -0.2130(10) 0.5857(10) 0.5121(4) 0.079(4) Uani 1 1 d . . . . .
H33 H -0.2635 0.6007 0.4810 0.095 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 1.747(6) . ?
U1 O2 1.777(5) . ?
U1 O5 2.422(5) . ?
U1 O9 2.454(5) . ?
U1 O6 2.471(5) . ?
U1 O7 2.475(5) . ?
U1 O10 2.481(5) . ?
U1 O8 2.511(5) . ?
U1 C15 2.829(7) . ?
U1 C1 2.831(7) . ?
U1 C8 2.887(7) . ?
U2 O4 1.750(6) . ?
U2 O3 1.776(5) . ?
U2 O15 2.439(5) . ?
U2 O12 2.451(5) . ?
U2 O14 2.454(5) . ?
U2 O16 2.467(5) . ?
U2 O13 2.477(5) . ?
U2 O11 2.509(5) . ?
U2 C36 2.827(7) . ?
U2 C29 2.841(7) . ?
U2 C22 2.881(7) . ?
I3 C10 2.112(7) . ?
I3 Ag1 2.8754(15) . ?
I11 C38 2.124(7) . ?
I11 Ag2 2.8097(17) 1_655 ?
I4 C13 2.096(7) . ?
I1 C3 2.112(7) 1_455 ?
I1 Ag1 2.7799(14) . ?
I7 C24 2.141(8) . ?
I7 Ag2 2.8815(12) . ?
I6 C20 2.106(7) . ?
I5 C17 2.099(7) . ?
I5 Ag1 2.8734(10) . ?
I2 C6 2.092(7) . ?
I9 C31 2.112(7) . ?
I9 Ag2 2.8540(9) . ?
Ag1 O8 2.368(5) . ?
I8 C27 2.115(8) . ?
I12 C41 2.094(7) . ?
Ag2 O11 2.375(5) . ?
Ag2 O14 2.594(5) . ?
Ag2 I11 2.8097(17) 1_455 ?
O15 C36 1.260(8) . ?
O16 C36 1.257(8) . ?
O7 C8 1.251(8) . ?
O14 C29 1.257(8) . ?
O12 C22 1.256(8) . ?
O11 C22 1.269(8) . ?
O6 C1 1.253(8) . ?
O5 C1 1.273(8) . ?
O13 C29 1.247(9) . ?
O9 C15 1.272(8) . ?
O10 C15 1.241(8) . ?
O8 C8 1.267(8) . ?
C3 C2 1.386(10) . ?
C3 C4 1.388(10) . ?
C3 I1 2.112(7) 1_655 ?
C19 C20 1.373(11) . ?
C19 C18 1.387(11) . ?
C6 C7 1.355(10) . ?
C6 C5 1.382(11) . ?
C1 C2 1.486(10) . ?
C2 C7 1.396(10) . ?
C20 C21 1.380(10) . ?
C14 C13 1.377(9) . ?
C14 C9 1.393(9) . ?
C9 C10 1.394(9) . ?
C9 C8 1.501(9) . ?
C21 C16 1.391(9) . ?
C16 C17 1.383(10) . ?
C16 C15 1.523(9) . ?
C13 C12 1.394(10) . ?
C10 C11 1.381(9) . ?
C5 C4 1.381(10) . ?
C11 C12 1.376(10) . ?
C17 C18 1.404(10) . ?
I10 C34 2.104(8) . ?
C37 C38 1.372(10) . ?
C37 C42 1.384(9) . ?
C37 C36 1.497(10) . ?
C23 C24 1.381(10) . ?
C23 C28 1.399(10) . ?
C23 C22 1.483(9) . ?
C24 C25 1.392(10) . ?
C38 C39 1.388(10) . ?
C42 C41 1.390(10) . ?
C30 C31 1.395(10) . ?
C30 C35 1.398(10) . ?
C30 C29 1.505(10) . ?
C28 C27 1.386(10) . ?
C41 C40 1.371(11) . ?
C35 C34 1.376(10) . ?
C25 C26 1.377(12) . ?
C27 C26 1.367(12) . ?
C31 C32 1.382(11) . ?
C39 C40 1.371(11) . ?
C34 C33 1.354(12) . ?
C32 C33 1.365(12) . ?

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 O2 179.3(3) . . ?
O1 U1 O5 90.1(2) . . ?
O2 U1 O5 89.9(2) . . ?
O1 U1 O9 88.1(3) . . ?
O2 U1 O9 91.3(2) . . ?
O5 U1 O9 122.38(16) . . ?
O1 U1 O6 90.7(3) . . ?
O2 U1 O6 89.9(2) . . ?
O5 U1 O6 52.85(16) . . ?
O9 U1 O6 175.08(15) . . ?
O1 U1 O7 89.4(2) . . ?
O2 U1 O7 91.1(2) . . ?
O5 U1 O7 121.99(17) . . ?
O9 U1 O7 115.57(16) . . ?
O6 U1 O7 69.15(16) . . ?
O1 U1 O10 90.7(2) . . ?
O2 U1 O10 88.6(2) . . ?
O5 U1 O10 69.83(16) . . ?
O9 U1 O10 52.63(15) . . ?
O6 U1 O10 122.67(16) . . ?
O7 U1 O10 168.17(16) . . ?
O1 U1 O8 91.8(2) . . ?
O2 U1 O8 88.2(2) . . ?
O5 U1 O8 173.06(16) . . ?
O9 U1 O8 64.38(16) . . ?
O6 U1 O8 120.43(16) . . ?
O7 U1 O8 51.38(16) . . ?
O10 U1 O8 116.80(16) . . ?
O1 U1 C15 88.3(3) . . ?
O2 U1 C15 91.0(2) . . ?
O5 U1 C15 95.71(19) . . ?
O9 U1 C15 26.68(18) . . ?
O6 U1 C15 148.55(18) . . ?
O7 U1 C15 142.24(19) . . ?
O10 U1 C15 25.99(17) . . ?
O8 U1 C15 91.02(19) . . ?
O1 U1 C1 90.3(3) . . ?
O2 U1 C1 90.0(2) . . ?
O5 U1 C1 26.62(18) . . ?
O9 U1 C1 148.99(18) . . ?
O6 U1 C1 26.23(17) . . ?
O7 U1 C1 95.37(19) . . ?
O10 U1 C1 96.45(18) . . ?
O8 U1 C1 146.64(18) . . ?
C15 U1 C1 122.3(2) . . ?
O1 U1 C8 92.4(2) . . ?
O2 U1 C8 87.9(2) . . ?
O5 U1 C8 147.26(19) . . ?
O9 U1 C8 90.34(18) . . ?
O6 U1 C8 94.46(18) . . ?
O7 U1 C8 25.52(18) . . ?
O10 U1 C8 142.70(19) . . ?
O8 U1 C8 25.97(18) . . ?
C15 U1 C8 117.0(2) . . ?
C1 U1 C8 120.7(2) . . ?
O4 U2 O3 179.2(2) . . ?
O4 U2 O15 91.4(2) . . ?
O3 U2 O15 88.7(2) . . ?
O4 U2 O12 89.4(2) . . ?
O3 U2 O12 91.2(2) . . ?
O15 U2 O12 121.94(16) . . ?
O4 U2 O14 88.9(2) . . ?
O3 U2 O14 90.3(2) . . ?
O15 U2 O14 121.33(16) . . ?
O12 U2 O14 116.73(16) . . ?
O4 U2 O16 91.5(2) . . ?
O3 U2 O16 89.2(2) . . ?
O15 U2 O16 52.76(16) . . ?
O12 U2 O16 69.18(16) . . ?
O14 U2 O16 174.08(16) . . ?
O4 U2 O13 92.7(2) . . ?
O3 U2 O13 86.6(2) . . ?
O15 U2 O13 69.25(16) . . ?
O12 U2 O13 168.58(17) . . ?
O14 U2 O13 52.14(15) . . ?
O16 U2 O13 121.94(16) . . ?
O4 U2 O11 93.1(2) . . ?
O3 U2 O11 86.8(2) . . ?
O15 U2 O11 172.07(16) . . ?
O12 U2 O11 51.71(16) . . ?
O14 U2 O11 65.27(16) . . ?
O16 U2 O11 120.59(16) . . ?
O13 U2 O11 116.93(16) . . ?
O4 U2 C36 91.7(3) . . ?
O3 U2 C36 88.7(2) . . ?
O15 U2 C36 26.40(17) . . ?
O12 U2 C36 95.54(19) . . ?
O14 U2 C36 147.72(18) . . ?
O16 U2 C36 26.36(17) . . ?
O13 U2 C36 95.61(18) . . ?
O11 U2 C36 146.77(18) . . ?
O4 U2 C29 90.1(2) . . ?
O3 U2 C29 89.1(2) . . ?
O15 U2 C29 95.15(19) . . ?
O12 U2 C29 142.9(2) . . ?
O14 U2 C29 26.18(18) . . ?
O16 U2 C29 147.90(19) . . ?
O13 U2 C29 25.98(18) . . ?
O11 U2 C29 91.31(19) . . ?
C36 U2 C29 121.5(2) . . ?
O4 U2 C22 92.5(2) . . ?
O3 U2 C22 87.8(2) . . ?
O15 U2 C22 147.19(19) . . ?
O12 U2 C22 25.66(18) . . ?
O14 U2 C22 91.32(18) . . ?
O16 U2 C22 94.56(18) . . ?
O13 U2 C22 142.94(19) . . ?
O11 U2 C22 26.09(17) . . ?
C36 U2 C22 120.9(2) . . ?
C29 U2 C22 117.4(2) . . ?
C10 I3 Ag1 101.42(19) . . ?
C38 I11 Ag2 94.4(2) . 1_655 ?
C3 I1 Ag1 95.0(2) 1_455 . ?
C24 I7 Ag2 104.3(2) . . ?
C17 I5 Ag1 111.0(2) . . ?
C31 I9 Ag2 111.2(2) . . ?
O8 Ag1 I1 125.90(15) . . ?
O8 Ag1 I5 127.17(13) . . ?
I1 Ag1 I5 96.80(4) . . ?
O8 Ag1 I3 75.05(13) . . ?
I1 Ag1 I3 116.63(4) . . ?
I5 Ag1 I3 115.27(4) . . ?
O11 Ag2 O14 65.03(15) . . ?
O11 Ag2 I11 123.78(14) . 1_455 ?
O14 Ag2 I11 117.39(12) . 1_455 ?
O11 Ag2 I9 130.16(12) . . ?
O14 Ag2 I9 70.97(11) . . ?
I11 Ag2 I9 96.38(3) 1_455 . ?
O11 Ag2 I7 75.57(12) . . ?
O14 Ag2 I7 130.73(11) . . ?
I11 Ag2 I7 108.59(3) 1_455 . ?
I9 Ag2 I7 121.58(4) . . ?
C36 O15 U2 94.2(4) . . ?
C36 O16 U2 93.0(4) . . ?
C8 O7 U1 96.0(4) . . ?
C29 O14 U2 94.3(4) . . ?
C29 O14 Ag2 152.8(5) . . ?
U2 O14 Ag2 111.87(17) . . ?
C22 O12 U2 96.7(4) . . ?
C22 O11 Ag2 148.6(4) . . ?
C22 O11 U2 93.5(4) . . ?
Ag2 O11 U2 117.81(18) . . ?
C1 O6 U1 93.1(4) . . ?
C1 O5 U1 94.9(4) . . ?
C29 O13 U2 93.5(4) . . ?
C15 O9 U1 93.3(4) . . ?
C15 O10 U1 92.9(4) . . ?
C8 O8 Ag1 146.1(4) . . ?
C8 O8 U1 93.9(4) . . ?
Ag1 O8 U1 119.74(19) . . ?
C2 C3 C4 120.4(7) . . ?
C2 C3 I1 123.2(5) . 1_655 ?
C4 C3 I1 116.5(6) . 1_655 ?
C20 C19 C18 120.0(7) . . ?
C7 C6 C5 120.0(7) . . ?
C7 C6 I2 120.0(6) . . ?
C5 C6 I2 120.0(5) . . ?
O6 C1 O5 119.1(7) . . ?
O6 C1 C2 122.8(7) . . ?
O5 C1 C2 118.1(6) . . ?
O6 C1 U1 60.6(4) . . ?
O5 C1 U1 58.5(4) . . ?
C2 C1 U1 176.6(5) . . ?
C3 C2 C7 117.8(7) . . ?
C3 C2 C1 124.9(7) . . ?
C7 C2 C1 117.2(7) . . ?
C19 C20 C21 121.1(7) . . ?
C19 C20 I6 120.2(5) . . ?
C21 C20 I6 118.8(6) . . ?
C13 C14 C9 121.5(7) . . ?
C10 C9 C14 118.4(6) . . ?
C10 C9 C8 126.3(6) . . ?
C14 C9 C8 115.2(6) . . ?
C20 C21 C16 119.6(7) . . ?
O7 C8 O8 118.3(6) . . ?
O7 C8 C9 120.0(6) . . ?
O8 C8 C9 121.7(6) . . ?
O7 C8 U1 58.5(3) . . ?
O8 C8 U1 60.2(3) . . ?
C9 C8 U1 174.0(5) . . ?
C6 C7 C2 122.0(8) . . ?
C17 C16 C21 119.8(6) . . ?
C17 C16 C15 124.8(6) . . ?
C21 C16 C15 115.4(6) . . ?
C14 C13 C12 119.5(7) . . ?
C14 C13 I4 120.2(6) . . ?
C12 C13 I4 120.4(5) . . ?
C11 C10 C9 119.8(6) . . ?
C11 C10 I3 114.3(5) . . ?
C9 C10 I3 125.9(5) . . ?
C6 C5 C4 119.5(7) . . ?
C10 C11 C12 121.5(7) . . ?
C16 C17 C18 120.1(7) . . ?
C16 C17 I5 125.9(5) . . ?
C18 C17 I5 113.9(5) . . ?
C11 C12 C13 119.1(7) . . ?
C5 C4 C3 120.4(8) . . ?
O10 C15 O9 121.0(6) . . ?
O10 C15 C16 119.6(6) . . ?
O9 C15 C16 119.3(6) . . ?
O10 C15 U1 61.1(4) . . ?
O9 C15 U1 60.0(4) . . ?
C16 C15 U1 173.0(5) . . ?
C19 C18 C17 119.3(7) . . ?
C38 C37 C42 118.0(6) . . ?
C38 C37 C36 125.4(6) . . ?
C42 C37 C36 116.4(6) . . ?
C24 C23 C28 117.8(6) . . ?
C24 C23 C22 127.1(7) . . ?
C28 C23 C22 114.9(7) . . ?
O12 C22 O11 117.9(6) . . ?
O12 C22 C23 118.4(6) . . ?
O11 C22 C23 123.7(7) . . ?
O12 C22 U2 57.7(3) . . ?
O11 C22 U2 60.4(3) . . ?
C23 C22 U2 173.7(5) . . ?
C23 C24 C25 121.0(7) . . ?
C23 C24 I7 125.7(5) . . ?
C25 C24 I7 113.3(6) . . ?
C37 C38 C39 121.5(7) . . ?
C37 C38 I11 122.5(5) . . ?
C39 C38 I11 116.0(6) . . ?
O15 C36 O16 120.0(6) . . ?
O15 C36 C37 118.7(6) . . ?
O16 C36 C37 121.2(6) . . ?
O15 C36 U2 59.4(4) . . ?
O16 C36 U2 60.7(4) . . ?
C37 C36 U2 178.0(5) . . ?
C37 C42 C41 120.8(7) . . ?
C31 C30 C35 118.0(7) . . ?
C31 C30 C29 125.7(7) . . ?
C35 C30 C29 116.4(7) . . ?
C27 C28 C23 120.4(8) . . ?
C40 C41 C42 120.1(7) . . ?
C40 C41 I12 120.8(6) . . ?
C42 C41 I12 119.1(6) . . ?
C34 C35 C30 120.0(7) . . ?
C24 C25 C26 120.7(8) . . ?
C26 C27 C28 121.2(8) . . ?
C26 C27 I8 120.8(6) . . ?
C28 C27 I8 118.0(7) . . ?
C30 C31 C32 120.4(7) . . ?
C30 C31 I9 124.2(5) . . ?
C32 C31 I9 115.2(6) . . ?
C40 C39 C38 119.9(8) . . ?
C33 C34 C35 121.2(7) . . ?
C33 C34 I10 121.1(6) . . ?
C35 C34 I10 117.6(6) . . ?
O13 C29 O14 119.9(7) . . ?
O13 C29 C30 119.3(6) . . ?
O14 C29 C30 120.7(7) . . ?
O13 C29 U2 60.5(4) . . ?
O14 C29 U2 59.5(4) . . ?
C30 C29 U2 174.8(6) . . ?
C41 C40 C39 119.7(7) . . ?
C27 C26 C25 118.8(7) . . ?
C33 C32 C31 120.3(8) . . ?
C34 C33 C32 120.0(8) . . ?

_refine_diff_density_max         1.865
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.207

_shelxl_version_number           2014-1




#===END



_exptl_crystal_preparation       Luminescent
