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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_DMB2_38_D_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2160089'
loop_
_audit_author_name
_audit_author_address
'Dominique M. Brager'
;The George Washington University
United States of America
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C46 H30 Ag4 Cl4 N18 O12 U, 2(C21 H9 Cl6 O8 U)'
_chemical_formula_sum            'C88 H48 Ag4 Cl16 N18 O28 U3'
_exptl_crystal_recrystallization_method hydrothermal
_chemical_melting_point          ?

_exptl_crystal_description       Blocks
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      106(2)
_chemical_formula_weight         3518.22

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.3416(11)
_cell_length_b                   11.9769(11)
_cell_length_c                   20.173(2)
_cell_angle_alpha                90.192(4)
_cell_angle_beta                 104.416(3)
_cell_angle_gamma                100.396(3)
_cell_volume                     2607.0(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    106(2)
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      4.620
_cell_measurement_theta_max      54.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.241
_exptl_crystal_F_000             1662
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.091
_exptl_absorpt_coefficient_mu    5.872
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5898
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            45689
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.066
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11063
_reflns_number_gt                9229
_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 Instrument Service vV6.2.12'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'shelXle (C.B. Huebschle, rev 958)'
_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)+(0.0150P)²+2.4533P] 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         11063
_refine_ls_number_parameters     709
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0547
_refine_ls_wR_factor_gt          0.0510
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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 0.000000 1.000000 0.000000 0.01936(6) Uani 1 2 d S . P . .
U2 U 0.58793(2) 0.66064(2) 0.38945(2) 0.01535(4) Uani 1 1 d . . . . .
Ag1 Ag 0.00170(3) 1.09067(2) 0.19746(2) 0.01985(8) Uani 1 1 d . . . . .
Ag2 Ag 0.13936(3) 0.61381(3) 0.26869(2) 0.02148(8) Uani 1 1 d . . . . .
Cl1 Cl -0.49686(12) 1.01524(10) 0.08455(7) 0.0396(3) Uani 1 1 d . . . . .
Cl2 Cl -0.39982(11) 0.52174(9) 0.08118(7) 0.0337(3) Uani 1 1 d . . . . .
Cl3 Cl 0.52885(10) 0.89082(10) 0.60167(6) 0.0284(3) Uani 1 1 d . . . . .
Cl4 Cl 0.03691(11) 0.94149(11) 0.39456(6) 0.0327(3) Uani 1 1 d . . . . .
Cl5 Cl 1.03257(9) 0.55846(9) 0.39956(5) 0.0213(2) Uani 1 1 d . . . . .
Cl6 Cl 1.16062(11) 0.82290(11) 0.68189(6) 0.0349(3) Uani 1 1 d . . . . .
Cl7 Cl 0.60789(15) 0.31367(13) 0.23990(7) 0.0585(5) Uani 1 1 d . . . . .
Cl8 Cl 0.12324(11) 0.41547(12) 0.04874(6) 0.0401(3) Uani 1 1 d . . . . .
O1 O 0.0569(3) 1.0830(2) 0.07783(15) 0.0234(7) Uani 1 1 d . . . . .
O2 O 0.6121(2) 0.7857(2) 0.34394(14) 0.0184(6) Uani 1 1 d . . . . .
O3 O 0.5614(3) 0.5360(2) 0.43377(14) 0.0210(7) Uani 1 1 d . . . . .
O4 O -0.1949(3) 0.9333(2) 0.01956(15) 0.0236(7) Uani 1 1 d . . . . .
O5 O -0.2182(3) 1.0332(2) 0.10815(15) 0.0250(7) Uani 1 1 d . . . . .
O6 O 0.1507(3) 0.8662(3) 0.03794(16) 0.0273(7) Uani 1 1 d . . . . .
O7 O -0.0169(3) 0.8230(3) 0.07105(16) 0.0271(7) Uani 1 1 d . . . . .
O8 O 0.1202(3) 0.7122(3) 0.09369(17) 0.0340(8) Uani 1 1 d . . . . .
O9 O 0.3853(2) 0.7073(2) 0.39618(14) 0.0194(6) Uani 1 1 d . . . . .
O10 O 0.5468(2) 0.7729(2) 0.47981(14) 0.0201(6) Uani 1 1 d . . . . .
O11 O 0.7745(2) 0.7348(2) 0.47915(15) 0.0217(7) Uani 1 1 d . . . . .
O12 O 0.7997(2) 0.6311(2) 0.39631(14) 0.0207(7) Uani 1 1 d . . . . .
O13 O 0.5986(3) 0.5406(2) 0.29156(15) 0.0239(7) Uani 1 1 d . . . . .
O14 O 0.4169(2) 0.5810(2) 0.28818(14) 0.0186(6) Uani 1 1 d . . . . .
N1 N -0.0670(3) 0.9072(3) 0.22601(17) 0.0174(7) Uani 1 1 d . . . . .
N2 N 0.1720(3) 0.9789(3) 0.22051(19) 0.0241(9) Uani 1 1 d . . . . .
N3 N -0.0234(3) 0.7241(3) 0.25253(17) 0.0179(8) Uani 1 1 d . . . . .
N4 N 0.2162(3) 0.7961(3) 0.24980(17) 0.0160(7) Uani 1 1 d . . . . .
N5 N 0.1714(3) 0.4399(3) 0.30529(17) 0.0153(7) Uani 1 1 d . . . . .
N6 N 0.0037(3) 0.4682(3) 0.18728(18) 0.0195(8) Uani 1 1 d . . . . .
N7 N -0.0489(3) 0.2677(3) 0.16534(18) 0.0182(8) Uani 1 1 d . . . . .
N8 N 0.1343(3) 0.2420(3) 0.27718(18) 0.0193(8) Uani 1 1 d . . . . .
N9 N 0.0859(3) 0.7975(3) 0.06867(19) 0.0257(9) Uani 1 1 d . . . . .
C1 C -0.2482(4) 0.9515(4) 0.0665(2) 0.0196(9) Uani 1 1 d . . . . .
C2 C -0.3550(4) 0.8591(3) 0.0705(2) 0.0169(9) Uani 1 1 d . . . . .
C3 C -0.4689(4) 0.8778(4) 0.0786(2) 0.0241(10) Uani 1 1 d . . . . .
C4 C -0.5632(4) 0.7890(4) 0.0820(2) 0.0285(11) Uani 1 1 d . . . . .
H4 H -0.641201 0.803802 0.085238 0.034 Uiso 1 1 calc R U . . .
C5 C -0.5436(4) 0.6784(4) 0.0808(2) 0.0263(11) Uani 1 1 d . . . . .
H5 H -0.607932 0.616726 0.083075 0.032 Uiso 1 1 calc R U . . .
C6 C -0.4297(4) 0.6588(3) 0.0762(2) 0.0213(10) Uani 1 1 d . . . . .
C7 C -0.3371(4) 0.7479(3) 0.0694(2) 0.0180(9) Uani 1 1 d . . . . .
H7 H -0.260756 0.732286 0.063932 0.022 Uiso 1 1 calc R U . . .
C8 C 0.4348(4) 0.7701(3) 0.4504(2) 0.0175(9) Uani 1 1 d . . . . .
C9 C 0.3611(4) 0.8449(3) 0.4757(2) 0.0157(9) Uani 1 1 d . . . . .
C10 C 0.3968(4) 0.9049(3) 0.5391(2) 0.0164(9) Uani 1 1 d . . . . .
C11 C 0.3252(4) 0.9763(3) 0.5572(2) 0.0204(9) Uani 1 1 d . . . . .
H11 H 0.351732 1.016447 0.600615 0.025 Uiso 1 1 calc R U . . .
C12 C 0.2154(4) 0.9894(4) 0.5122(2) 0.0218(10) Uani 1 1 d . . . . .
H12 H 0.166638 1.039440 0.523699 0.026 Uiso 1 1 calc R U . . .
C13 C 0.1783(4) 0.9279(4) 0.4502(2) 0.0205(9) Uani 1 1 d . . . . .
C14 C 0.2476(4) 0.8570(3) 0.4313(2) 0.0155(9) Uani 1 1 d . . . . .
H14 H 0.219048 0.816012 0.388200 0.019 Uiso 1 1 calc R U . . .
C15 C 0.8434(4) 0.6842(3) 0.4536(2) 0.0178(9) Uani 1 1 d . . . . .
C16 C 0.9734(4) 0.6866(3) 0.4962(2) 0.0173(9) Uani 1 1 d . . . . .
C17 C 1.0587(4) 0.6291(3) 0.4782(2) 0.0168(9) Uani 1 1 d . . . . .
C18 C 1.1727(4) 0.6284(4) 0.5238(2) 0.0202(10) Uani 1 1 d . . . . .
H18 H 1.229335 0.587774 0.511578 0.024 Uiso 1 1 calc R U . . .
C19 C 1.2041(4) 0.6864(4) 0.5868(2) 0.0233(10) Uani 1 1 d . . . . .
H19 H 1.281729 0.685363 0.618105 0.028 Uiso 1 1 calc R U . . .
C20 C 1.1215(4) 0.7460(4) 0.6038(2) 0.0230(10) Uani 1 1 d . . . . .
C21 C 1.0073(4) 0.7452(3) 0.5592(2) 0.0193(9) Uani 1 1 d . . . . .
H21 H 0.950943 0.785541 0.572023 0.023 Uiso 1 1 calc R U . . .
C22 C 0.4838(4) 0.5241(3) 0.2651(2) 0.0178(9) Uani 1 1 d . . . . .
C23 C 0.4232(4) 0.4398(3) 0.2065(2) 0.0184(9) Uani 1 1 d . . . . .
C24 C 0.4709(5) 0.3457(4) 0.1911(2) 0.0301(11) Uani 1 1 d . . . . .
C25 C 0.4083(5) 0.2727(4) 0.1353(2) 0.0336(12) Uani 1 1 d . . . . .
H25 H 0.440727 0.207898 0.126507 0.040 Uiso 1 1 calc R U . . .
C26 C 0.3002(5) 0.2919(4) 0.0922(2) 0.0300(11) Uani 1 1 d . . . . .
H26 H 0.258120 0.241907 0.053588 0.036 Uiso 1 1 calc R U . . .
C27 C 0.2541(4) 0.3859(4) 0.1065(2) 0.0251(10) Uani 1 1 d . . . . .
C28 C 0.3125(4) 0.4575(4) 0.1629(2) 0.0198(9) Uani 1 1 d . . . . .
H28 H 0.277052 0.519926 0.172312 0.024 Uiso 1 1 calc R U . . .
C29 C -0.1840(4) 0.8713(4) 0.2281(2) 0.0205(9) Uani 1 1 d . . . . .
H29 H -0.239732 0.923147 0.220443 0.025 Uiso 1 1 calc R U . . .
C30 C -0.2262(4) 0.7592(4) 0.2414(2) 0.0214(10) Uani 1 1 d . . . . .
H30 H -0.310489 0.732475 0.240994 0.026 Uiso 1 1 calc R U . . .
C31 C -0.1414(4) 0.6891(4) 0.2551(2) 0.0243(10) Uani 1 1 d . . . . .
H31 H -0.166645 0.613284 0.266802 0.029 Uiso 1 1 calc R U . . .
C32 C 0.0080(4) 0.8312(3) 0.2380(2) 0.0156(9) Uani 1 1 d . . . . .
C33 C 0.1398(4) 0.8711(3) 0.2360(2) 0.0159(9) Uani 1 1 d . . . . .
C34 C 0.3348(4) 0.8328(4) 0.2486(2) 0.0207(9) Uani 1 1 d . . . . .
H34 H 0.391441 0.781932 0.258474 0.025 Uiso 1 1 calc R U . . .
C35 C 0.3761(4) 0.9436(4) 0.2331(2) 0.0259(10) Uani 1 1 d . . . . .
H35 H 0.459858 0.969452 0.232095 0.031 Uiso 1 1 calc R U . . .
C36 C 0.2918(4) 1.0136(4) 0.2196(2) 0.0286(11) Uani 1 1 d . . . . .
H36 H 0.318094 1.089808 0.209004 0.034 Uiso 1 1 calc R U . . .
C37 C -0.0831(4) 0.4804(4) 0.1308(2) 0.0232(10) Uani 1 1 d . . . . .
H37 H -0.095227 0.554787 0.118519 0.028 Uiso 1 1 calc R U . . .
C38 C -0.1556(4) 0.3888(4) 0.0899(2) 0.0240(10) Uani 1 1 d . . . . .
H38 H -0.217190 0.398516 0.049884 0.029 Uiso 1 1 calc R U . . .
C39 C -0.1353(4) 0.2821(4) 0.1094(2) 0.0220(10) Uani 1 1 d . . . . .
H39 H -0.184157 0.217203 0.082126 0.026 Uiso 1 1 calc R U . . .
C40 C 0.0164(4) 0.3621(3) 0.2016(2) 0.0163(9) Uani 1 1 d . . . . .
C41 C 0.1139(4) 0.3476(3) 0.2652(2) 0.0158(9) Uani 1 1 d . . . . .
C42 C 0.2575(4) 0.4253(4) 0.3618(2) 0.0202(9) Uani 1 1 d . . . . .
H42 H 0.300810 0.489577 0.391314 0.024 Uiso 1 1 calc R U . . .
C43 C 0.2852(4) 0.3203(3) 0.3785(2) 0.0204(9) Uani 1 1 d . . . . .
H43 H 0.346377 0.310442 0.418655 0.024 Uiso 1 1 calc R U . . .
C44 C 0.2195(4) 0.2297(4) 0.3340(2) 0.0237(10) Uani 1 1 d . . . . .
H44 H 0.235912 0.155842 0.344281 0.028 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 1.767(3) 2_575 ?
U1 O1 1.767(3) . ?
U1 O4 2.341(3) 2_575 ?
U1 O4 2.341(3) . ?
U1 O6 2.534(3) 2_575 ?
U1 O6 2.534(3) . ?
U1 O7 2.568(3) . ?
U1 O7 2.568(3) 2_575 ?
U2 O3 1.760(3) . ?
U2 O2 1.774(3) . ?
U2 O11 2.438(3) . ?
U2 O10 2.446(3) . ?
U2 O12 2.461(3) . ?
U2 O13 2.478(3) . ?
U2 O14 2.488(3) . ?
U2 O9 2.496(3) . ?
Ag1 N1 2.320(3) . ?
Ag1 N7 2.347(3) 1_565 ?
Ag1 N8 2.434(3) 1_565 ?
Ag1 N2 2.496(3) . ?
Ag2 N4 2.271(3) . ?
Ag2 N5 2.273(3) . ?
Ag2 N3 2.417(3) . ?
Ag2 N6 2.421(3) . ?
Cl1 C3 1.741(4) . ?
Cl2 C6 1.733(4) . ?
Cl3 C10 1.737(4) . ?
Cl4 C13 1.749(4) . ?
Cl5 C17 1.728(4) . ?
Cl6 C20 1.739(4) . ?
Cl7 C24 1.728(5) . ?
Cl8 C27 1.738(5) . ?
O4 C1 1.281(5) . ?
O5 C1 1.229(5) . ?
O6 N9 1.270(4) . ?
O7 N9 1.270(4) . ?
O8 N9 1.224(4) . ?
O9 C8 1.269(5) . ?
O10 C8 1.255(5) . ?
O11 C15 1.269(5) . ?
O12 C15 1.259(5) . ?
O13 C22 1.257(5) . ?
O14 C22 1.271(5) . ?
N1 C29 1.330(5) . ?
N1 C32 1.337(5) . ?
N2 C33 1.337(5) . ?
N2 C36 1.352(5) . ?
N3 C32 1.323(5) . ?
N3 C31 1.342(5) . ?
N4 C33 1.341(5) . ?
N4 C34 1.344(5) . ?
N5 C41 1.332(5) . ?
N5 C42 1.339(5) . ?
N6 C40 1.329(5) . ?
N6 C37 1.335(5) . ?
N7 C39 1.333(5) . ?
N7 C40 1.337(5) . ?
N8 C44 1.330(5) . ?
N8 C41 1.338(5) . ?
C1 C2 1.504(6) . ?
C2 C7 1.384(5) . ?
C2 C3 1.398(6) . ?
C3 C4 1.381(6) . ?
C4 C5 1.383(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.499(6) . ?
C9 C10 1.395(6) . ?
C9 C14 1.405(5) . ?
C10 C11 1.386(5) . ?
C11 C12 1.380(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.368(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.505(5) . ?
C16 C21 1.381(6) . ?
C16 C17 1.399(5) . ?
C17 C18 1.388(6) . ?
C18 C19 1.379(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.493(6) . ?
C23 C28 1.393(6) . ?
C23 C24 1.400(6) . ?
C24 C25 1.382(6) . ?
C25 C26 1.373(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.371(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.366(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.495(6) . ?
C34 C35 1.388(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.362(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.376(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.504(6) . ?
C42 C43 1.373(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O1 180.0 2_575 . ?
O1 U1 O4 94.28(12) 2_575 2_575 ?
O1 U1 O4 85.72(12) . 2_575 ?
O1 U1 O4 85.72(12) 2_575 . ?
O1 U1 O4 94.28(12) . . ?
O4 U1 O4 180.0 2_575 . ?
O1 U1 O6 92.47(12) 2_575 2_575 ?
O1 U1 O6 87.52(12) . 2_575 ?
O4 U1 O6 113.16(10) 2_575 2_575 ?
O4 U1 O6 66.84(10) . 2_575 ?
O1 U1 O6 87.53(12) 2_575 . ?
O1 U1 O6 92.47(12) . . ?
O4 U1 O6 66.85(10) 2_575 . ?
O4 U1 O6 113.16(10) . . ?
O6 U1 O6 180.0 2_575 . ?
O1 U1 O7 91.90(12) 2_575 . ?
O1 U1 O7 88.10(12) . . ?
O4 U1 O7 115.87(10) 2_575 . ?
O4 U1 O7 64.13(10) . . ?
O6 U1 O7 130.25(9) 2_575 . ?
O6 U1 O7 49.75(9) . . ?
O1 U1 O7 88.10(12) 2_575 2_575 ?
O1 U1 O7 91.91(12) . 2_575 ?
O4 U1 O7 64.13(10) 2_575 2_575 ?
O4 U1 O7 115.87(10) . 2_575 ?
O6 U1 O7 49.75(9) 2_575 2_575 ?
O6 U1 O7 130.25(9) . 2_575 ?
O7 U1 O7 180.0 . 2_575 ?
O3 U2 O2 179.07(13) . . ?
O3 U2 O11 90.74(11) . . ?
O2 U2 O11 90.17(11) . . ?
O3 U2 O10 90.60(11) . . ?
O2 U2 O10 89.54(11) . . ?
O11 U2 O10 67.28(9) . . ?
O3 U2 O12 89.53(11) . . ?
O2 U2 O12 91.19(11) . . ?
O11 U2 O12 52.94(9) . . ?
O10 U2 O12 120.22(9) . . ?
O3 U2 O13 88.45(12) . . ?
O2 U2 O13 91.29(11) . . ?
O11 U2 O13 120.47(9) . . ?
O10 U2 O13 172.19(9) . . ?
O12 U2 O13 67.53(9) . . ?
O3 U2 O14 91.61(11) . . ?
O2 U2 O14 87.52(11) . . ?
O11 U2 O14 172.20(9) . . ?
O10 U2 O14 120.11(9) . . ?
O12 U2 O14 119.64(9) . . ?
O13 U2 O14 52.19(9) . . ?
O3 U2 O9 91.18(11) . . ?
O2 U2 O9 88.17(11) . . ?
O11 U2 O9 119.60(9) . . ?
O10 U2 O9 52.33(9) . . ?
O12 U2 O9 172.52(9) . . ?
O13 U2 O9 119.93(9) . . ?
O14 U2 O9 67.79(9) . . ?
N1 Ag1 N7 147.01(12) . 1_565 ?
N1 Ag1 N8 125.41(12) . 1_565 ?
N7 Ag1 N8 69.35(11) 1_565 1_565 ?
N1 Ag1 N2 68.70(11) . . ?
N7 Ag1 N2 144.28(12) 1_565 . ?
N8 Ag1 N2 89.87(12) 1_565 . ?
N4 Ag2 N5 149.82(12) . . ?
N4 Ag2 N3 70.65(11) . . ?
N5 Ag2 N3 137.97(11) . . ?
N4 Ag2 N6 128.51(12) . . ?
N5 Ag2 N6 70.68(11) . . ?
N3 Ag2 N6 90.15(11) . . ?
C1 O4 U1 135.0(3) . . ?
N9 O6 U1 98.2(2) . . ?
N9 O7 U1 96.6(2) . . ?
C8 O9 U2 92.5(2) . . ?
C8 O10 U2 95.2(2) . . ?
C15 O11 U2 94.0(2) . . ?
C15 O12 U2 93.2(2) . . ?
C22 O13 U2 94.0(2) . . ?
C22 O14 U2 93.2(2) . . ?
C29 N1 C32 117.1(3) . . ?
C29 N1 Ag1 121.6(3) . . ?
C32 N1 Ag1 121.3(3) . . ?
C33 N2 C36 116.4(4) . . ?
C33 N2 Ag1 115.3(3) . . ?
C36 N2 Ag1 128.3(3) . . ?
C32 N3 C31 116.7(4) . . ?
C32 N3 Ag2 115.4(3) . . ?
C31 N3 Ag2 127.9(3) . . ?
C33 N4 C34 117.2(3) . . ?
C33 N4 Ag2 119.4(3) . . ?
C34 N4 Ag2 123.3(3) . . ?
C41 N5 C42 116.9(3) . . ?
C41 N5 Ag2 119.4(3) . . ?
C42 N5 Ag2 123.2(3) . . ?
C40 N6 C37 116.1(4) . . ?
C40 N6 Ag2 115.3(3) . . ?
C37 N6 Ag2 128.6(3) . . ?
C39 N7 C40 116.3(3) . . ?
C39 N7 Ag1 123.8(3) . 1_545 ?
C40 N7 Ag1 119.7(3) . 1_545 ?
C44 N8 C41 116.5(4) . . ?
C44 N8 Ag1 126.6(3) . 1_545 ?
C41 N8 Ag1 116.7(3) . 1_545 ?
O8 N9 O7 122.6(4) . . ?
O8 N9 O6 122.1(4) . . ?
O7 N9 O6 115.4(3) . . ?
O8 N9 U1 176.9(3) . . ?
O7 N9 U1 58.5(2) . . ?
O6 N9 U1 56.9(2) . . ?
O5 C1 O4 126.6(4) . . ?
O5 C1 C2 119.0(4) . . ?
O4 C1 C2 114.4(4) . . ?
C7 C2 C3 117.6(4) . . ?
C7 C2 C1 117.7(4) . . ?
C3 C2 C1 124.6(4) . . ?
C4 C3 C2 121.8(4) . . ?
C4 C3 Cl1 117.4(3) . . ?
C2 C3 Cl1 120.8(3) . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 119.2(4) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 120.9(4) . . ?
C5 C6 Cl2 119.8(3) . . ?
C7 C6 Cl2 119.3(3) . . ?
C2 C7 C6 120.6(4) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
O10 C8 O9 119.4(4) . . ?
O10 C8 C9 120.9(4) . . ?
O9 C8 C9 119.5(4) . . ?
O10 C8 U2 58.8(2) . . ?
O9 C8 U2 61.1(2) . . ?
C9 C8 U2 170.1(3) . . ?
C10 C9 C14 117.5(4) . . ?
C10 C9 C8 125.4(4) . . ?
C14 C9 C8 117.0(4) . . ?
C11 C10 C9 121.6(4) . . ?
C11 C10 Cl3 115.6(3) . . ?
C9 C10 Cl3 122.8(3) . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 118.4(4) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C14 C13 C12 122.4(4) . . ?
C14 C13 Cl4 119.4(3) . . ?
C12 C13 Cl4 118.2(3) . . ?
C13 C14 C9 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
O12 C15 O11 119.5(4) . . ?
O12 C15 C16 123.2(4) . . ?
O11 C15 C16 117.2(4) . . ?
O12 C15 U2 60.4(2) . . ?
O11 C15 U2 59.4(2) . . ?
C16 C15 U2 171.4(3) . . ?
C21 C16 C17 118.2(4) . . ?
C21 C16 C15 116.9(4) . . ?
C17 C16 C15 124.8(4) . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 Cl5 116.2(3) . . ?
C16 C17 Cl5 123.4(3) . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.3(4) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 120.5(4) . . ?
C19 C20 Cl6 120.2(3) . . ?
C21 C20 Cl6 119.3(3) . . ?
C20 C21 C16 121.2(4) . . ?
C20 C21 H21 119.4 . . ?
C16 C21 H21 119.4 . . ?
O13 C22 O14 119.6(4) . . ?
O13 C22 C23 121.7(4) . . ?
O14 C22 C23 118.7(4) . . ?
O13 C22 U2 59.9(2) . . ?
O14 C22 U2 60.4(2) . . ?
C23 C22 U2 171.8(3) . . ?
C28 C23 C24 117.6(4) . . ?
C28 C23 C22 117.6(4) . . ?
C24 C23 C22 124.8(4) . . ?
C25 C24 C23 120.6(4) . . ?
C25 C24 Cl7 116.5(4) . . ?
C23 C24 Cl7 122.9(4) . . ?
C26 C25 C24 121.2(4) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 118.3(4) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 H26 120.9 . . ?
C28 C27 C26 121.5(4) . . ?
C28 C27 Cl8 120.3(4) . . ?
C26 C27 Cl8 118.1(4) . . ?
C27 C28 C23 120.8(4) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
N1 C29 C30 121.2(4) . . ?
N1 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C31 C30 C29 117.3(4) . . ?
C31 C30 H30 121.3 . . ?
C29 C30 H30 121.3 . . ?
N3 C31 C30 121.9(4) . . ?
N3 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
N3 C32 N1 125.8(4) . . ?
N3 C32 C33 116.8(3) . . ?
N1 C32 C33 117.4(3) . . ?
N2 C33 N4 125.2(4) . . ?
N2 C33 C32 117.2(4) . . ?
N4 C33 C32 117.6(3) . . ?
N4 C34 C35 121.3(4) . . ?
N4 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C36 C35 C34 117.3(4) . . ?
C36 C35 H35 121.3 . . ?
C34 C35 H35 121.3 . . ?
N2 C36 C35 122.6(4) . . ?
N2 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
N6 C37 C38 122.1(4) . . ?
N6 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
C37 C38 C39 117.3(4) . . ?
C37 C38 H38 121.3 . . ?
C39 C38 H38 121.3 . . ?
N7 C39 C38 121.7(4) . . ?
N7 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
N6 C40 N7 126.4(4) . . ?
N6 C40 C41 116.5(4) . . ?
N7 C40 C41 117.1(3) . . ?
N5 C41 N8 125.4(4) . . ?
N5 C41 C40 117.7(3) . . ?
N8 C41 C40 116.9(4) . . ?
N5 C42 C43 122.0(4) . . ?
N5 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C42 C43 C44 116.7(4) . . ?
C42 C43 H43 121.7 . . ?
C44 C43 H43 121.7 . . ?
N8 C44 C43 122.5(4) . . ?
N8 C44 H44 118.7 . . ?
C43 C44 H44 118.7 . . ?

_refine_diff_density_max         0.708
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.134

####################################################################### 
# 
# 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_Cmpd1_DMB2_19_A
_database_code_depnum_ccdc_archive 'CCDC 2160088'
loop_
_audit_author_name
_audit_author_address
'Dominique M. Brager'
;The George Washington University
United States of America
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C21 H9 Ag Br6 O8 U'
_chemical_formula_sum            'C21 H9 Ag Br6 O8 U'
_exptl_crystal_recrystallization_method hydrothermal
_chemical_melting_point          ?

_exptl_crystal_description       blocks
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1214.58

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   12.9345(5)
_cell_length_b                   11.7271(5)
_cell_length_c                   17.4596(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.082(2)
_cell_angle_gamma                90
_cell_volume                     2637.93(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9179
_cell_measurement_theta_min      4.697
_cell_measurement_theta_max      56.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.058
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.142
_exptl_absorpt_coefficient_mu    16.008
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3096
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            32143
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.049
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6039
_reflns_number_gt                5574
_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 Instrument Service vV6.2.12'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'shelXle (C.B. Huebschle, rev 958)'
_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)+(0.0324P)²+1.5156P] 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         6039
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0703
_refine_ls_wR_factor_gt          0.0689
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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 0.29095(2) 0.59021(2) 0.49322(2) 0.01034(6) Uani 1 1 d . . . . .
Ag1 Ag 0.06836(2) 0.38212(3) 0.51608(2) 0.01430(8) Uani 1 1 d . . . . .
Br1 Br 0.17269(4) 0.54144(5) 0.06980(3) 0.02247(11) Uani 1 1 d . . . . .
Br2 Br -0.15686(3) 0.63433(4) 0.32635(2) 0.01643(10) Uani 1 1 d . . . . .
Br3 Br -0.05709(3) 0.83554(4) 0.54229(2) 0.01469(10) Uani 1 1 d . . . . .
Br4 Br 0.09880(4) 0.69805(4) 0.89701(2) 0.02143(11) Uani 1 1 d . . . . .
Br5 Br 0.73146(3) 0.67103(4) 0.67935(3) 0.01879(10) Uani 1 1 d . . . . .
Br6 Br 0.33709(3) 0.53912(4) 0.87110(2) 0.01819(11) Uani 1 1 d . . . . .
O1 O 0.2494(2) 0.4505(3) 0.51620(17) 0.0146(6) Uani 1 1 d . . . . .
O2 O 0.3299(2) 0.7290(3) 0.47012(18) 0.0194(7) Uani 1 1 d . . . . .
O3 O 0.1776(2) 0.5909(3) 0.38025(17) 0.0129(6) Uani 1 1 d . . . . .
O4 O 0.0320(2) 0.4976(3) 0.40323(17) 0.0153(6) Uani 1 1 d . . . . .
O5 O 0.1207(2) 0.6670(3) 0.52869(16) 0.0133(6) Uani 1 1 d . . . . .
O6 O 0.2477(2) 0.6558(3) 0.62030(17) 0.0159(7) Uani 1 1 d . . . . .
O7 O 0.4415(2) 0.5657(3) 0.57217(18) 0.0223(8) Uani 1 1 d . . . . .
O8 O 0.5981(2) 0.4871(3) 0.59145(17) 0.0148(6) Uani 1 1 d . . . . .
C1 C 0.0880(3) 0.5520(4) 0.3611(2) 0.0108(8) Uani 1 1 d . . . . .
C2 C 0.0460(3) 0.5740(4) 0.2784(2) 0.0110(8) Uani 1 1 d . . . . .
C3 C -0.0553(3) 0.6100(4) 0.2553(2) 0.0122(8) Uani 1 1 d . . . . .
C4 C -0.0866(4) 0.6322(4) 0.1794(3) 0.0177(9) Uani 1 1 d . . . . .
H4 H -0.154217 0.661382 0.165521 0.021 Uiso 1 1 calc R U . . .
C5 C -0.0187(4) 0.6118(4) 0.1227(3) 0.0171(9) Uani 1 1 d . . . . .
H5 H -0.040296 0.624316 0.069926 0.021 Uiso 1 1 calc R U . . .
C6 C 0.0794(4) 0.5735(4) 0.1449(3) 0.0155(9) Uani 1 1 d . . . . .
C7 C 0.1141(3) 0.5582(4) 0.2218(2) 0.0124(8) Uani 1 1 d . . . . .
H7 H 0.184080 0.537054 0.235772 0.015 Uiso 1 1 calc R U . . .
C8 C 0.1543(3) 0.6806(4) 0.5986(2) 0.0123(8) Uani 1 1 d . . . . .
C9 C 0.0859(3) 0.7240(4) 0.6582(2) 0.0112(8) Uani 1 1 d . . . . .
C10 C -0.0053(3) 0.7863(4) 0.6426(2) 0.0133(9) Uani 1 1 d . . . . .
C11 C -0.0638(3) 0.8224(4) 0.7008(2) 0.0128(8) Uani 1 1 d . . . . .
H11 H -0.124248 0.867145 0.688844 0.015 Uiso 1 1 calc R U . . .
C12 C -0.0341(3) 0.7931(4) 0.7764(3) 0.0149(9) Uani 1 1 d . . . . .
H12 H -0.075416 0.814766 0.816304 0.018 Uiso 1 1 calc R U . . .
C13 C 0.0571(3) 0.7316(4) 0.7931(2) 0.0142(9) Uani 1 1 d . . . . .
C14 C 0.1170(3) 0.6978(4) 0.7348(2) 0.0133(9) Uani 1 1 d . . . . .
H14 H 0.179571 0.656733 0.747102 0.016 Uiso 1 1 calc R U . . .
C15 C 0.5231(3) 0.5419(4) 0.6136(3) 0.0137(9) Uani 1 1 d . . . . .
C16 C 0.5300(3) 0.5780(4) 0.6959(2) 0.0127(9) Uani 1 1 d . . . . .
C17 C 0.6188(3) 0.6250(4) 0.7344(3) 0.0127(8) Uani 1 1 d . . . . .
C18 C 0.6255(3) 0.6469(4) 0.8126(3) 0.0179(10) Uani 1 1 d . . . . .
H18 H 0.686411 0.680230 0.837540 0.022 Uiso 1 1 calc R U . . .
C19 C 0.5423(4) 0.6195(4) 0.8542(3) 0.0185(10) Uani 1 1 d . . . . .
H19 H 0.546697 0.630144 0.908364 0.022 Uiso 1 1 calc R U . . .
C20 C 0.4522(4) 0.5762(4) 0.8152(3) 0.0146(9) Uani 1 1 d . . . . .
C21 C 0.4438(3) 0.5562(4) 0.7371(2) 0.0129(8) Uani 1 1 d . . . . .
H21 H 0.380923 0.528275 0.711667 0.015 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 1.761(3) . ?
U1 O1 1.782(3) . ?
U1 O7 2.302(3) . ?
U1 O8 2.333(3) 3_666 ?
U1 O3 2.351(3) . ?
U1 O6 2.459(3) . ?
U1 O5 2.507(3) . ?
Ag1 O4 2.403(3) . ?
Ag1 O4 2.446(3) 3_566 ?
Ag1 O1 2.474(3) . ?
Ag1 O5 2.566(3) 3_566 ?
Ag1 Br3 2.7475(6) 3_566 ?
Ag1 Br2 2.8910(5) 3_566 ?
Ag1 Ag1 3.3031(7) 3_566 ?
Br1 C6 1.896(5) . ?
Br2 C3 1.907(4) . ?
Br3 C10 1.909(4) . ?
Br4 C13 1.887(4) . ?
Br5 C17 1.894(4) . ?
Br6 C20 1.901(5) . ?
O3 C1 1.262(5) . ?
O4 C1 1.253(5) . ?
O5 C8 1.268(5) . ?
O6 C8 1.267(5) . ?
O7 C15 1.257(5) . ?
O8 C15 1.253(5) . ?
C1 C2 1.518(6) . ?
C2 C7 1.393(6) . ?
C2 C3 1.402(6) . ?
C3 C4 1.375(6) . ?
C4 C5 1.402(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.369(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.513(6) . ?
C9 C10 1.394(6) . ?
C9 C14 1.396(6) . ?
C10 C11 1.384(6) . ?
C11 C12 1.385(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.493(6) . ?
C16 C17 1.393(6) . ?
C16 C21 1.402(6) . ?
C17 C18 1.384(6) . ?
C18 C19 1.389(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(6) . ?
C21 H21 0.9500 . ?

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 179.03(14) . . ?
O2 U1 O7 90.50(14) . . ?
O1 U1 O7 90.38(14) . . ?
O2 U1 O8 90.56(13) . 3_666 ?
O1 U1 O8 90.02(13) . 3_666 ?
O7 U1 O8 78.21(11) . 3_666 ?
O2 U1 O3 88.54(12) . . ?
O1 U1 O3 90.78(12) . . ?
O7 U1 O3 159.12(11) . . ?
O8 U1 O3 80.94(10) 3_666 . ?
O2 U1 O6 90.56(13) . . ?
O1 U1 O6 89.27(12) . . ?
O7 U1 O6 75.33(11) . . ?
O8 U1 O6 153.53(10) 3_666 . ?
O3 U1 O6 125.53(10) . . ?
O2 U1 O5 89.98(13) . . ?
O1 U1 O5 89.16(12) . . ?
O7 U1 O5 127.72(10) . . ?
O8 U1 O5 154.06(10) 3_666 . ?
O3 U1 O5 73.14(10) . . ?
O6 U1 O5 52.39(9) . . ?
O4 Ag1 O4 94.12(10) . 3_566 ?
O4 Ag1 O1 86.25(10) . . ?
O4 Ag1 O1 111.29(10) 3_566 . ?
O4 Ag1 O5 76.38(10) . 3_566 ?
O4 Ag1 O5 76.40(10) 3_566 3_566 ?
O1 Ag1 O5 161.63(10) . 3_566 ?
O4 Ag1 Br3 102.68(8) . 3_566 ?
O4 Ag1 Br3 137.38(8) 3_566 3_566 ?
O1 Ag1 Br3 108.68(8) . 3_566 ?
O5 Ag1 Br3 70.16(7) 3_566 3_566 ?
O4 Ag1 Br2 148.23(8) . 3_566 ?
O4 Ag1 Br2 71.09(7) 3_566 3_566 ?
O1 Ag1 Br2 74.09(7) . 3_566 ?
O5 Ag1 Br2 124.15(7) 3_566 3_566 ?
Br3 Ag1 Br2 107.127(17) 3_566 3_566 ?
O4 Ag1 Ag1 47.61(8) . 3_566 ?
O4 Ag1 Ag1 46.52(7) 3_566 3_566 ?
O1 Ag1 Ag1 102.78(8) . 3_566 ?
O5 Ag1 Ag1 69.80(7) 3_566 3_566 ?
Br3 Ag1 Ag1 134.795(19) 3_566 3_566 ?
Br2 Ag1 Ag1 112.239(18) 3_566 3_566 ?
C3 Br2 Ag1 111.83(13) . 3_566 ?
C10 Br3 Ag1 93.57(13) . 3_566 ?
U1 O1 Ag1 127.04(15) . . ?
C1 O3 U1 135.3(3) . . ?
C1 O4 Ag1 133.4(3) . . ?
C1 O4 Ag1 114.2(3) . 3_566 ?
Ag1 O4 Ag1 85.88(10) . 3_566 ?
C8 O5 U1 92.8(2) . . ?
C8 O5 Ag1 123.9(3) . 3_566 ?
U1 O5 Ag1 132.72(12) . 3_566 ?
C8 O6 U1 95.1(2) . . ?
C15 O7 U1 174.3(3) . . ?
C15 O8 U1 158.7(3) . 3_666 ?
O4 C1 O3 126.4(4) . . ?
O4 C1 C2 117.9(4) . . ?
O3 C1 C2 115.7(4) . . ?
C7 C2 C3 117.9(4) . . ?
C7 C2 C1 117.2(4) . . ?
C3 C2 C1 124.9(4) . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 Br2 115.9(3) . . ?
C2 C3 Br2 122.5(3) . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 118.6(4) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C7 121.8(4) . . ?
C5 C6 Br1 120.0(3) . . ?
C7 C6 Br1 118.2(3) . . ?
C6 C7 C2 120.0(4) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
O6 C8 O5 119.7(4) . . ?
O6 C8 C9 118.1(4) . . ?
O5 C8 C9 122.1(4) . . ?
O6 C8 U1 58.8(2) . . ?
O5 C8 U1 61.0(2) . . ?
C9 C8 U1 176.4(3) . . ?
C10 C9 C14 118.0(4) . . ?
C10 C9 C8 125.4(4) . . ?
C14 C9 C8 116.6(4) . . ?
C11 C10 C9 121.7(4) . . ?
C11 C10 Br3 114.3(3) . . ?
C9 C10 Br3 124.0(3) . . ?
C10 C11 C12 120.0(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 119.2(4) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C14 120.7(4) . . ?
C12 C13 Br4 118.3(3) . . ?
C14 C13 Br4 120.9(3) . . ?
C13 C14 C9 120.5(4) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
O8 C15 O7 124.7(4) . . ?
O8 C15 C16 117.4(4) . . ?
O7 C15 C16 117.8(4) . . ?
C17 C16 C21 118.9(4) . . ?
C17 C16 C15 123.6(4) . . ?
C21 C16 C15 117.4(4) . . ?
C18 C17 C16 121.7(4) . . ?
C18 C17 Br5 117.7(3) . . ?
C16 C17 Br5 120.5(3) . . ?
C17 C18 C19 119.3(4) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 118.8(4) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C20 C19 122.3(4) . . ?
C21 C20 Br6 118.2(3) . . ?
C19 C20 Br6 119.5(3) . . ?
C20 C21 C16 118.7(4) . . ?
C20 C21 H21 120.6 . . ?
C16 C21 H21 120.6 . . ?

_refine_diff_density_max         2.290
_refine_diff_density_min         -2.200
_refine_diff_density_rms         0.200

####################################################################### 
# 
# 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_Cmpd3_DMB2_19_C
_database_code_depnum_ccdc_archive 'CCDC 2160090'
loop_
_audit_author_name
_audit_author_address
'Dominique Brager'
;The George Washington University
United States of America
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C88 H48 Ag4 Br16 N18 O28 U3'
_chemical_formula_sum            'C88 H48 Ag4 Br16 N18 O28 U3'
_exptl_crystal_recrystallization_method hydrothermal
_chemical_melting_point          ?

_exptl_crystal_description       blocks
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         4229.42

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.4685(6)
_cell_length_b                   12.0683(6)
_cell_length_c                   20.6348(10)
_cell_angle_alpha                91.656(2)
_cell_angle_beta                 104.090(2)
_cell_angle_gamma                101.520(2)
_cell_volume                     2705.2(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9834
_cell_measurement_theta_min      4.524
_cell_measurement_theta_max      56.569
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.596
_exptl_crystal_F_000             1950
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.371
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.118
_exptl_absorpt_coefficient_mu    11.173
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4997
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            49394
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.934
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12863
_reflns_number_gt                11452
_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 Instrument Service vV6.2.12'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'shelXle (C.B. Huebschle, rev 958)'
_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)+(0.0147P)²+6.6682P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12863
_refine_ls_number_parameters     710
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0590
_refine_ls_wR_factor_gt          0.0570
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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 0.000000 0.500000 0.000000 0.01687(5) Uani 1 2 d S . P . .
U2 U 0.58620(2) 0.16147(2) 0.39046(2) 0.01303(4) Uani 1 1 d . . . . .
Ag1 Ag 0.01038(3) 0.58283(2) 0.19622(2) 0.01744(6) Uani 1 1 d . . . . .
Ag2 Ag 0.13642(3) 0.10972(2) 0.27126(2) 0.01892(7) Uani 1 1 d . . . . .
Br1 Br -0.48189(5) 0.52983(4) 0.08913(3) 0.04166(13) Uani 1 1 d . . . . .
Br2 Br -0.40497(4) 0.00972(3) 0.08516(2) 0.02930(10) Uani 1 1 d . . . . .
Br3 Br 0.53619(4) 0.39151(4) 0.60733(2) 0.02309(9) Uani 1 1 d . . . . .
Br4 Br 0.03137(4) 0.43925(4) 0.39182(2) 0.02625(10) Uani 1 1 d . . . . .
Br5 Br 1.02431(4) 0.05378(3) 0.39386(2) 0.01781(8) Uani 1 1 d . . . . .
Br6 Br 1.16217(4) 0.33818(4) 0.68672(2) 0.02629(9) Uani 1 1 d . . . . .
Br7 Br 0.59179(5) -0.20383(4) 0.24445(2) 0.03640(12) Uani 1 1 d . . . . .
Br8 Br 0.12136(4) -0.06297(4) 0.04191(2) 0.02970(10) Uani 1 1 d . . . . .
O1 O 0.0569(3) 0.5862(2) 0.07669(14) 0.0208(6) Uani 1 1 d . . . . .
O2 O 0.6169(2) 0.2845(2) 0.34714(13) 0.0177(6) Uani 1 1 d . . . . .
O3 O 0.5532(3) 0.0381(2) 0.43213(14) 0.0200(6) Uani 1 1 d . . . . .
O4 O -0.1942(3) 0.4292(2) 0.01883(14) 0.0226(6) Uani 1 1 d . . . . .
O5 O -0.2030(3) 0.5248(2) 0.11196(15) 0.0229(6) Uani 1 1 d . . . . .
O6 O 0.1520(3) 0.3737(2) 0.03765(15) 0.0251(7) Uani 1 1 d . . . . .
O7 O -0.0159(3) 0.3273(2) 0.06847(15) 0.0237(6) Uani 1 1 d . . . . .
O8 O 0.1247(3) 0.2275(3) 0.09646(16) 0.0321(7) Uani 1 1 d . . . . .
O9 O 0.3865(2) 0.2096(2) 0.39580(13) 0.0179(6) Uani 1 1 d . . . . .
O10 O 0.5461(2) 0.2750(2) 0.47987(13) 0.0180(6) Uani 1 1 d . . . . .
O11 O 0.7713(2) 0.2358(2) 0.48078(13) 0.0190(6) Uani 1 1 d . . . . .
O12 O 0.7953(2) 0.1305(2) 0.39886(13) 0.0188(6) Uani 1 1 d . . . . .
O13 O 0.5927(2) 0.0377(2) 0.29335(14) 0.0209(6) Uani 1 1 d . . . . .
O14 O 0.4155(2) 0.0827(2) 0.29030(13) 0.0176(6) Uani 1 1 d . . . . .
N1 N -0.0653(3) 0.3992(3) 0.22321(16) 0.0159(6) Uani 1 1 d . . . . .
N2 N 0.1703(3) 0.4670(3) 0.21509(17) 0.0195(7) Uani 1 1 d . . . . .
N3 N -0.0283(3) 0.2174(3) 0.24976(16) 0.0169(7) Uani 1 1 d . . . . .
N4 N 0.2134(3) 0.2914(3) 0.25165(16) 0.0154(6) Uani 1 1 d . . . . .
N5 N 0.1725(3) -0.0632(3) 0.30456(16) 0.0138(6) Uani 1 1 d . . . . .
N6 N 0.0018(3) -0.0413(3) 0.19076(17) 0.0208(7) Uani 1 1 d . . . . .
N7 N -0.0433(3) -0.2410(3) 0.16524(16) 0.0172(7) Uani 1 1 d . . . . .
N8 N 0.1344(3) -0.2614(3) 0.27546(17) 0.0194(7) Uani 1 1 d . . . . .
N9 N 0.0886(3) 0.3067(3) 0.06875(17) 0.0227(8) Uani 1 1 d . . . . .
C1 C -0.2410(4) 0.4460(3) 0.06766(19) 0.0160(8) Uani 1 1 d . . . . .
C2 C -0.3512(4) 0.3563(3) 0.07092(19) 0.0152(7) Uani 1 1 d . . . . .
C3 C -0.4607(4) 0.3788(3) 0.0801(2) 0.0219(9) Uani 1 1 d . . . . .
C4 C -0.5583(4) 0.2924(4) 0.0829(2) 0.0288(10) Uani 1 1 d . . . . .
H4 H -0.634569 0.309344 0.085487 0.035 Uiso 1 1 calc R U . . .
C5 C -0.5443(4) 0.1816(4) 0.0820(2) 0.0251(9) Uani 1 1 d . . . . .
H5 H -0.610023 0.121517 0.084854 0.030 Uiso 1 1 calc R U . . .
C6 C -0.4330(4) 0.1595(3) 0.0770(2) 0.0210(8) Uani 1 1 d . . . . .
C7 C -0.3384(4) 0.2438(3) 0.06919(19) 0.0172(8) Uani 1 1 d . . . . .
H7 H -0.264923 0.225623 0.062710 0.021 Uiso 1 1 calc R U . . .
C8 C 0.4357(3) 0.2720(3) 0.45005(19) 0.0152(7) Uani 1 1 d . . . . .
C9 C 0.3625(3) 0.3450(3) 0.47537(19) 0.0144(7) Uani 1 1 d . . . . .
C10 C 0.3975(3) 0.4056(3) 0.53865(19) 0.0145(7) Uani 1 1 d . . . . .
C11 C 0.3274(4) 0.4755(3) 0.5570(2) 0.0181(8) Uani 1 1 d . . . . .
H11 H 0.353586 0.515686 0.600050 0.022 Uiso 1 1 calc R U . . .
C12 C 0.2194(4) 0.4875(3) 0.5131(2) 0.0185(8) Uani 1 1 d . . . . .
H12 H 0.171560 0.536791 0.525068 0.022 Uiso 1 1 calc R U . . .
C13 C 0.1827(3) 0.4262(3) 0.4515(2) 0.0163(8) Uani 1 1 d . . . . .
C14 C 0.2516(3) 0.3557(3) 0.43217(19) 0.0160(8) Uani 1 1 d . . . . .
H14 H 0.223402 0.314413 0.389407 0.019 Uiso 1 1 calc R U . . .
C15 C 0.8385(3) 0.1853(3) 0.45572(19) 0.0148(7) Uani 1 1 d . . . . .
C16 C 0.9668(3) 0.1887(3) 0.49639(19) 0.0149(7) Uani 1 1 d . . . . .
C17 C 1.0523(3) 0.1343(3) 0.47841(19) 0.0143(7) Uani 1 1 d . . . . .
C18 C 1.1659(3) 0.1364(3) 0.5220(2) 0.0175(8) Uani 1 1 d . . . . .
H18 H 1.221291 0.096601 0.509020 0.021 Uiso 1 1 calc R U . . .
C19 C 1.1992(4) 0.1959(3) 0.5843(2) 0.0207(8) Uani 1 1 d . . . . .
H19 H 1.276801 0.197133 0.614343 0.025 Uiso 1 1 calc R U . . .
C20 C 1.1173(4) 0.2536(3) 0.6018(2) 0.0181(8) Uani 1 1 d . . . . .
C21 C 1.0023(4) 0.2492(3) 0.5592(2) 0.0176(8) Uani 1 1 d . . . . .
H21 H 0.946826 0.287877 0.572968 0.021 Uiso 1 1 calc R U . . .
C22 C 0.4791(4) 0.0240(3) 0.26693(18) 0.0146(7) Uani 1 1 d . . . . .
C23 C 0.4151(4) -0.0590(3) 0.20773(19) 0.0156(8) Uani 1 1 d . . . . .
C24 C 0.4529(4) -0.1579(3) 0.1922(2) 0.0196(8) Uani 1 1 d . . . . .
C25 C 0.3873(4) -0.2294(3) 0.1351(2) 0.0213(9) Uani 1 1 d . . . . .
H25 H 0.412242 -0.297613 0.126204 0.026 Uiso 1 1 calc R U . . .
C26 C 0.2875(4) -0.2028(3) 0.0915(2) 0.0197(8) Uani 1 1 d . . . . .
H26 H 0.243968 -0.251114 0.052325 0.024 Uiso 1 1 calc R U . . .
C27 C 0.2518(4) -0.1044(3) 0.10587(19) 0.0179(8) Uani 1 1 d . . . . .
C28 C 0.3109(3) -0.0346(3) 0.16358(19) 0.0151(7) Uani 1 1 d . . . . .
H28 H 0.280924 0.030207 0.173423 0.018 Uiso 1 1 calc R U . . .
C29 C -0.1824(4) 0.3640(3) 0.22624(19) 0.0181(8) Uani 1 1 d . . . . .
H29 H -0.236315 0.415327 0.217949 0.022 Uiso 1 1 calc R U . . .
C30 C -0.2267(4) 0.2551(4) 0.24110(19) 0.0212(8) Uani 1 1 d . . . . .
H30 H -0.309780 0.230614 0.242937 0.025 Uiso 1 1 calc R U . . .
C31 C -0.1457(4) 0.1838(3) 0.25309(19) 0.0200(8) Uani 1 1 d . . . . .
H31 H -0.173239 0.108824 0.264038 0.024 Uiso 1 1 calc R U . . .
C32 C 0.0060(4) 0.3235(3) 0.23510(18) 0.0146(7) Uani 1 1 d . . . . .
C33 C 0.1379(4) 0.3626(3) 0.23393(18) 0.0153(7) Uani 1 1 d . . . . .
C34 C 0.3314(4) 0.3278(3) 0.2507(2) 0.0192(8) Uani 1 1 d . . . . .
H34 H 0.387495 0.279281 0.263559 0.023 Uiso 1 1 calc R U . . .
C35 C 0.3731(4) 0.4335(4) 0.2317(2) 0.0235(9) Uani 1 1 d . . . . .
H35 H 0.456572 0.459023 0.230794 0.028 Uiso 1 1 calc R U . . .
C36 C 0.2890(4) 0.5004(3) 0.2141(2) 0.0252(9) Uani 1 1 d . . . . .
H36 H 0.315599 0.573700 0.200505 0.030 Uiso 1 1 calc R U . . .
C37 C -0.0867(4) -0.0321(3) 0.1370(2) 0.0238(9) Uani 1 1 d . . . . .
H37 H -0.101787 0.040925 0.127136 0.029 Uiso 1 1 calc R U . . .
C38 C -0.1570(4) -0.1255(4) 0.0952(2) 0.0241(9) Uani 1 1 d . . . . .
H38 H -0.220225 -0.118315 0.057097 0.029 Uiso 1 1 calc R U . . .
C39 C -0.1313(4) -0.2302(3) 0.1112(2) 0.0210(8) Uani 1 1 d . . . . .
H39 H -0.177274 -0.296049 0.083125 0.025 Uiso 1 1 calc R U . . .
C40 C 0.0190(3) -0.1454(3) 0.20291(19) 0.0144(7) Uani 1 1 d . . . . .
C41 C 0.1149(3) -0.1572(3) 0.26452(18) 0.0127(7) Uani 1 1 d . . . . .
C42 C 0.2564(3) -0.0747(3) 0.3603(2) 0.0168(8) Uani 1 1 d . . . . .
H42 H 0.299201 -0.009232 0.389535 0.021(11) Uiso 1 1 calc R . . . .
C43 C 0.2827(4) -0.1790(4) 0.3766(2) 0.0207(8) Uani 1 1 d . . . . .
H43 H 0.342231 -0.186951 0.416268 0.025 Uiso 1 1 calc R U . . .
C44 C 0.2176(4) -0.2709(3) 0.3321(2) 0.0224(9) Uani 1 1 d . . . . .
H44 H 0.232343 -0.344008 0.342030 0.027 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 1.773(3) 2_565 ?
U1 O1 1.773(3) . ?
U1 O4 2.350(3) . ?
U1 O4 2.350(3) 2_565 ?
U1 O6 2.537(3) 2_565 ?
U1 O6 2.537(3) . ?
U1 O7 2.553(3) 2_565 ?
U1 O7 2.553(3) . ?
U2 O3 1.763(3) . ?
U2 O2 1.774(3) . ?
U2 O11 2.450(3) . ?
U2 O10 2.452(3) . ?
U2 O12 2.465(3) . ?
U2 O14 2.486(3) . ?
U2 O13 2.489(3) . ?
U2 O9 2.500(3) . ?
Ag1 N1 2.348(3) . ?
Ag1 N7 2.391(3) 1_565 ?
Ag1 N8 2.419(3) 1_565 ?
Ag1 N2 2.486(3) . ?
Ag1 O5 2.583(3) . ?
Ag2 N4 2.281(3) . ?
Ag2 N5 2.299(3) . ?
Ag2 N6 2.432(3) . ?
Ag2 N3 2.461(3) . ?
Br1 C3 1.896(4) . ?
Br2 C6 1.904(4) . ?
Br3 C10 1.895(4) . ?
Br4 C13 1.907(4) . ?
Br5 C17 1.896(4) . ?
Br6 C20 1.903(4) . ?
Br7 C24 1.887(4) . ?
Br8 C27 1.899(4) . ?
O4 C1 1.280(5) . ?
O5 C1 1.233(5) . ?
O6 N9 1.272(4) . ?
O7 N9 1.270(4) . ?
O8 N9 1.219(5) . ?
O9 C8 1.270(5) . ?
O10 C8 1.259(5) . ?
O11 C15 1.264(4) . ?
O12 C15 1.265(5) . ?
O13 C22 1.259(5) . ?
O14 C22 1.274(4) . ?
N1 C32 1.333(5) . ?
N1 C29 1.343(5) . ?
N2 C33 1.337(5) . ?
N2 C36 1.346(5) . ?
N3 C32 1.328(5) . ?
N3 C31 1.346(5) . ?
N4 C33 1.335(5) . ?
N4 C34 1.342(5) . ?
N5 C41 1.336(5) . ?
N5 C42 1.338(5) . ?
N6 C40 1.332(5) . ?
N6 C37 1.332(5) . ?
N7 C39 1.338(5) . ?
N7 C40 1.340(5) . ?
N8 C41 1.338(5) . ?
N8 C44 1.340(5) . ?
C1 C2 1.508(5) . ?
C2 C3 1.391(5) . ?
C2 C7 1.395(5) . ?
C3 C4 1.383(6) . ?
C4 C5 1.378(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.495(5) . ?
C9 C14 1.396(5) . ?
C9 C10 1.405(5) . ?
C10 C11 1.379(5) . ?
C11 C12 1.382(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.498(5) . ?
C16 C17 1.396(5) . ?
C16 C21 1.396(5) . ?
C17 C18 1.387(5) . ?
C18 C19 1.382(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.494(5) . ?
C23 C24 1.403(5) . ?
C23 C28 1.404(5) . ?
C24 C25 1.396(6) . ?
C25 C26 1.373(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.372(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.498(5) . ?
C34 C35 1.374(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.368(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.382(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.385(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.496(5) . ?
C42 C43 1.384(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O1 180.0 2_565 . ?
O1 U1 O4 85.45(11) 2_565 . ?
O1 U1 O4 94.55(11) . . ?
O1 U1 O4 94.55(11) 2_565 2_565 ?
O1 U1 O4 85.45(11) . 2_565 ?
O4 U1 O4 180.0 . 2_565 ?
O1 U1 O6 91.67(12) 2_565 2_565 ?
O1 U1 O6 88.33(12) . 2_565 ?
O4 U1 O6 66.62(10) . 2_565 ?
O4 U1 O6 113.38(10) 2_565 2_565 ?
O1 U1 O6 88.33(12) 2_565 . ?
O1 U1 O6 91.67(12) . . ?
O4 U1 O6 113.38(10) . . ?
O4 U1 O6 66.62(10) 2_565 . ?
O6 U1 O6 180.0 2_565 . ?
O1 U1 O7 88.03(11) 2_565 2_565 ?
O1 U1 O7 91.97(11) . 2_565 ?
O4 U1 O7 115.90(10) . 2_565 ?
O4 U1 O7 64.10(10) 2_565 2_565 ?
O6 U1 O7 49.92(9) 2_565 2_565 ?
O6 U1 O7 130.08(9) . 2_565 ?
O1 U1 O7 91.97(11) 2_565 . ?
O1 U1 O7 88.03(11) . . ?
O4 U1 O7 64.10(10) . . ?
O4 U1 O7 115.90(10) 2_565 . ?
O6 U1 O7 130.08(9) 2_565 . ?
O6 U1 O7 49.92(9) . . ?
O7 U1 O7 180.00(11) 2_565 . ?
O3 U2 O2 178.85(13) . . ?
O3 U2 O11 90.70(11) . . ?
O2 U2 O11 90.45(11) . . ?
O3 U2 O10 90.01(11) . . ?
O2 U2 O10 90.51(11) . . ?
O11 U2 O10 67.19(9) . . ?
O3 U2 O12 89.83(11) . . ?
O2 U2 O12 90.80(11) . . ?
O11 U2 O12 52.88(9) . . ?
O10 U2 O12 120.07(9) . . ?
O3 U2 O14 91.58(11) . . ?
O2 U2 O14 87.28(11) . . ?
O11 U2 O14 173.08(8) . . ?
O10 U2 O14 119.33(9) . . ?
O12 U2 O14 120.57(9) . . ?
O3 U2 O13 88.28(11) . . ?
O2 U2 O13 91.06(11) . . ?
O11 U2 O13 121.26(9) . . ?
O10 U2 O13 171.38(9) . . ?
O12 U2 O13 68.38(9) . . ?
O14 U2 O13 52.30(9) . . ?
O3 U2 O9 90.79(11) . . ?
O2 U2 O9 88.72(11) . . ?
O11 U2 O9 119.58(9) . . ?
O10 U2 O9 52.41(9) . . ?
O12 U2 O9 172.45(9) . . ?
O14 U2 O9 66.93(9) . . ?
O13 U2 O9 119.16(9) . . ?
N1 Ag1 N7 144.38(11) . 1_565 ?
N1 Ag1 N8 125.60(11) . 1_565 ?
N7 Ag1 N8 68.70(11) 1_565 1_565 ?
N1 Ag1 N2 68.14(11) . . ?
N7 Ag1 N2 147.40(11) 1_565 . ?
N8 Ag1 N2 94.70(11) 1_565 . ?
N1 Ag1 O5 76.99(10) . . ?
N7 Ag1 O5 75.60(10) 1_565 . ?
N8 Ag1 O5 140.44(10) 1_565 . ?
N2 Ag1 O5 124.83(10) . . ?
N4 Ag2 N5 148.58(11) . . ?
N4 Ag2 N6 127.80(11) . . ?
N5 Ag2 N6 70.25(11) . . ?
N4 Ag2 N3 70.09(11) . . ?
N5 Ag2 N3 140.79(11) . . ?
N6 Ag2 N3 88.97(11) . . ?
C1 O4 U1 132.5(3) . . ?
C1 O5 Ag1 128.9(3) . . ?
N9 O6 U1 97.8(2) . . ?
N9 O7 U1 97.0(2) . . ?
C8 O9 U2 92.4(2) . . ?
C8 O10 U2 95.0(2) . . ?
C15 O11 U2 93.9(2) . . ?
C15 O12 U2 93.1(2) . . ?
C22 O13 U2 93.6(2) . . ?
C22 O14 U2 93.3(2) . . ?
C32 N1 C29 116.5(3) . . ?
C32 N1 Ag1 121.3(3) . . ?
C29 N1 Ag1 122.2(3) . . ?
C33 N2 C36 115.9(3) . . ?
C33 N2 Ag1 116.5(3) . . ?
C36 N2 Ag1 127.4(3) . . ?
C32 N3 C31 116.8(3) . . ?
C32 N3 Ag2 114.7(3) . . ?
C31 N3 Ag2 128.5(3) . . ?
C33 N4 C34 117.3(3) . . ?
C33 N4 Ag2 120.0(3) . . ?
C34 N4 Ag2 122.4(3) . . ?
C41 N5 C42 117.1(3) . . ?
C41 N5 Ag2 119.4(2) . . ?
C42 N5 Ag2 123.2(3) . . ?
C40 N6 C37 116.9(3) . . ?
C40 N6 Ag2 115.2(3) . . ?
C37 N6 Ag2 127.9(3) . . ?
C39 N7 C40 116.6(3) . . ?
C39 N7 Ag1 124.3(3) . 1_545 ?
C40 N7 Ag1 119.1(2) . 1_545 ?
C41 N8 C44 116.2(3) . . ?
C41 N8 Ag1 118.1(3) . 1_545 ?
C44 N8 Ag1 125.5(3) . 1_545 ?
O8 N9 O7 122.1(4) . . ?
O8 N9 O6 122.6(4) . . ?
O7 N9 O6 115.3(3) . . ?
O8 N9 U1 179.6(3) . . ?
O7 N9 U1 58.01(19) . . ?
O6 N9 U1 57.3(2) . . ?
O5 C1 O4 126.7(4) . . ?
O5 C1 C2 118.4(3) . . ?
O4 C1 C2 114.9(3) . . ?
C3 C2 C7 118.3(4) . . ?
C3 C2 C1 124.5(3) . . ?
C7 C2 C1 117.1(3) . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 Br1 117.3(3) . . ?
C2 C3 Br1 121.1(3) . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 118.8(4) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C7 C6 C5 122.0(4) . . ?
C7 C6 Br2 118.2(3) . . ?
C5 C6 Br2 119.7(3) . . ?
C6 C7 C2 119.4(4) . . ?
C6 C7 H7 120.3 . . ?
C2 C7 H7 120.3 . . ?
O10 C8 O9 119.7(3) . . ?
O10 C8 C9 121.3(3) . . ?
O9 C8 C9 118.9(3) . . ?
O10 C8 U2 58.94(18) . . ?
O9 C8 U2 61.16(18) . . ?
C9 C8 U2 171.2(3) . . ?
C14 C9 C10 117.3(3) . . ?
C14 C9 C8 117.4(3) . . ?
C10 C9 C8 125.3(3) . . ?
C11 C10 C9 121.7(4) . . ?
C11 C10 Br3 114.5(3) . . ?
C9 C10 Br3 123.7(3) . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 118.3(3) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C12 C13 C14 122.2(4) . . ?
C12 C13 Br4 118.5(3) . . ?
C14 C13 Br4 119.4(3) . . ?
C13 C14 C9 120.1(4) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
O11 C15 O12 119.9(3) . . ?
O11 C15 C16 118.1(3) . . ?
O12 C15 C16 122.0(3) . . ?
O11 C15 U2 59.67(19) . . ?
O12 C15 U2 60.38(19) . . ?
C16 C15 U2 172.9(3) . . ?
C17 C16 C21 117.2(3) . . ?
C17 C16 C15 126.3(4) . . ?
C21 C16 C15 116.5(3) . . ?
C18 C17 C16 121.5(4) . . ?
C18 C17 Br5 114.9(3) . . ?
C16 C17 Br5 123.5(3) . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 118.6(4) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C19 C20 C21 121.1(4) . . ?
C19 C20 Br6 119.4(3) . . ?
C21 C20 Br6 119.5(3) . . ?
C20 C21 C16 121.0(4) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
O13 C22 O14 119.9(3) . . ?
O13 C22 C23 122.0(3) . . ?
O14 C22 C23 118.1(3) . . ?
O13 C22 U2 60.31(19) . . ?
O14 C22 U2 60.24(19) . . ?
C23 C22 U2 172.4(3) . . ?
C24 C23 C28 117.6(4) . . ?
C24 C23 C22 125.0(4) . . ?
C28 C23 C22 117.4(3) . . ?
C25 C24 C23 120.6(4) . . ?
C25 C24 Br7 115.5(3) . . ?
C23 C24 Br7 123.9(3) . . ?
C26 C25 C24 121.0(4) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 118.5(4) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C26 C27 C28 121.9(4) . . ?
C26 C27 Br8 118.0(3) . . ?
C28 C27 Br8 120.1(3) . . ?
C27 C28 C23 120.2(4) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
N1 C29 C30 121.8(4) . . ?
N1 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C31 C30 C29 117.3(4) . . ?
C31 C30 H30 121.4 . . ?
C29 C30 H30 121.4 . . ?
N3 C31 C30 121.7(4) . . ?
N3 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
N3 C32 N1 125.9(4) . . ?
N3 C32 C33 116.9(3) . . ?
N1 C32 C33 117.1(3) . . ?
N4 C33 N2 125.3(4) . . ?
N4 C33 C32 117.9(3) . . ?
N2 C33 C32 116.8(3) . . ?
N4 C34 C35 121.6(4) . . ?
N4 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C34 117.0(4) . . ?
C36 C35 H35 121.5 . . ?
C34 C35 H35 121.5 . . ?
N2 C36 C35 123.0(4) . . ?
N2 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
N6 C37 C38 122.0(4) . . ?
N6 C37 H37 119.0 . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C39 117.0(4) . . ?
C37 C38 H38 121.5 . . ?
C39 C38 H38 121.5 . . ?
N7 C39 C38 121.7(4) . . ?
N7 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
N6 C40 N7 125.7(4) . . ?
N6 C40 C41 117.3(3) . . ?
N7 C40 C41 117.0(3) . . ?
N5 C41 N8 125.4(3) . . ?
N5 C41 C40 117.4(3) . . ?
N8 C41 C40 117.1(3) . . ?
N5 C42 C43 122.0(4) . . ?
N5 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C44 C43 C42 116.2(4) . . ?
C44 C43 H43 121.9 . . ?
C42 C43 H43 121.9 . . ?
N8 C44 C43 122.9(4) . . ?
N8 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?

_refine_diff_density_max         1.527
_refine_diff_density_min         -1.424
_refine_diff_density_rms         0.139

####################################################################### 
# 
# 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_Cmpd7_DMB2_24_A
_database_code_depnum_ccdc_archive 'CCDC 2160094'
loop_
_audit_author_name
_audit_author_address
'Dominique Brager'
;The George Washington University
United States of America
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C9 H4 Br O8 U, C8 H6 Ag N4'
_chemical_formula_sum            'C17 H10 Ag Br N4 O8 U'
_exptl_crystal_recrystallization_method hydrothermal
_chemical_melting_point          ?

_exptl_crystal_description       blocks
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         824.10

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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                   8.9506(3)
_cell_length_b                   10.6865(4)
_cell_length_c                   12.1235(5)
_cell_angle_alpha                102.0070(10)
_cell_angle_beta                 103.8250(10)
_cell_angle_gamma                108.3100(10)
_cell_volume                     1017.36(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6392
_cell_measurement_theta_min      4.647
_cell_measurement_theta_max      54.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.690
_exptl_crystal_F_000             756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    10.930
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6616
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            11435
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.109
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3990
_reflns_number_gt                3701
_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 Instrument Service vV6.2.12'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'shelXle (C.B. Huebschle, rev 958)'
_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)+(0.0100P)²+2.1445P] 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         3990
_refine_ls_number_parameters     353
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_ref         0.0438
_refine_ls_wR_factor_gt          0.0425
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.047
_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 0.23581(2) 0.31707(2) 0.09320(2) 0.01494(5) Uani 1 1 d . . . . .
N1 N 0.4564(5) 0.1299(4) 0.4374(3) 0.0190(8) Uani 1 1 d . . . . .
C1 C -0.0499(6) 0.0147(5) 0.0413(4) 0.0202(10) Uani 1 1 d . . . . .
Ag1 Ag 0.51389(5) 0.07006(4) 0.26494(3) 0.02352(9) Uani 1 1 d . . . . .
O1 O 0.0906(4) 0.3437(3) -0.0178(3) 0.0210(7) Uani 1 1 d . . . . .
O2 O 0.3843(4) 0.2913(3) 0.2021(3) 0.0249(7) Uani 1 1 d . . . . .
N2 N 0.4452(5) 0.0847(4) 0.6195(3) 0.0194(8) Uani 1 1 d . . . . .
C2 C 0.5122(5) 0.5645(4) 0.0488(4) 0.0170(9) Uani 1 1 d . . . . .
O4 O 0.0030(4) 0.1376(3) 0.1082(3) 0.0221(7) Uani 1 1 d . . . . .
N4 N 0.6089(4) 0.1074(4) -0.0752(3) 0.0175(8) Uani 1 1 d . . . . .
O5 O 0.4357(4) 0.5445(3) 0.1213(3) 0.0212(7) Uani 1 1 d . . . . .
O7 O 0.1737(4) 0.4496(3) 0.2326(3) 0.0253(7) Uani 1 1 d . . . . .
O6 O 0.6044(4) 0.6782(3) 0.0464(3) 0.0203(7) Uani 1 1 d . . . . .
O8 O 0.2654(5) 0.4558(4) 0.4218(4) 0.0518(11) Uani 1 1 d . . . . .
O3 O -0.1730(4) -0.0850(3) 0.0356(3) 0.0237(7) Uani 1 1 d . . . . .
N3 N 0.6120(5) 0.1564(4) 0.1253(3) 0.0170(8) Uani 1 1 d . . . . .
C3 C 0.2013(6) 0.4987(5) 0.3436(4) 0.0241(11) Uani 1 1 d . . . . .
C4A C 0.136(3) 0.6172(18) 0.3681(14) 0.017(4) Uani 0.5858(15) 1 d . U P A 1
C5A C 0.0839(14) 0.6697(11) 0.2790(9) 0.017(2) Uani 0.5858(15) 1 d . . P A 1
H5A H 0.084894 0.631377 0.201208 0.020 Uiso 0.5858(15) 1 calc R U P A 1
C6A C 0.0301(12) 0.7765(9) 0.2998(9) 0.027(2) Uani 0.5858(15) 1 d . . P A 1
H6A H -0.005935 0.811150 0.236575 0.032 Uiso 0.5858(15) 1 calc R U P A 1
C7A C 0.0281(12) 0.8338(9) 0.4122(10) 0.025(2) Uani 0.5858(15) 1 d . . P A 1
H7A H -0.007471 0.908662 0.427504 0.030 Uiso 0.5858(15) 1 calc R U P A 1
C8A C 0.0799(17) 0.7793(12) 0.5039(12) 0.018(3) Uani 0.5858(15) 1 d . . P A 1
C9A C 0.1338(12) 0.6713(10) 0.4819(9) 0.019(2) Uani 0.5858(15) 1 d . . P A 1
H9A H 0.168667 0.634657 0.543949 0.023 Uiso 0.5858(15) 1 calc R U P A 1
Br1A Br 0.07140(11) 0.85291(9) 0.65644(7) 0.0265(3) Uani 0.5858(15) 1 d . . P A
1
C4B C 0.152(4) 0.603(3) 0.393(2) 0.019(4) Uani 0.4142(15) 1 d . U P A 2
C5B C 0.112(2) 0.685(2) 0.3295(15) 0.029(4) Uani 0.4142(15) 1 d . U P A 2
H5B H 0.111987 0.667074 0.249504 0.034 Uiso 0.4142(15) 1 calc R U P A 2
C6B C 0.0689(17) 0.7966(15) 0.3775(16) 0.025(3) Uani 0.4142(15) 1 d . U P A 2
C7B C 0.067(3) 0.821(2) 0.491(2) 0.025(4) Uani 0.4142(15) 1 d . U P A 2
H7B H 0.040142 0.896787 0.524628 0.030 Uiso 0.4142(15) 1 calc R U P A 2
C8B C 0.1024(16) 0.7382(14) 0.5618(13) 0.029(3) Uani 0.4142(15) 1 d . U P A 2
H8B H 0.093234 0.753336 0.639514 0.035 Uiso 0.4142(15) 1 calc R U P A 2
C9B C 0.152(2) 0.6327(17) 0.5142(15) 0.029(3) Uani 0.4142(15) 1 d . U P A 2
H9B H 0.185581 0.580347 0.562359 0.035 Uiso 0.4142(15) 1 calc R U P A 2
Br1B Br 0.02086(18) 0.91150(13) 0.28882(11) 0.0370(4) Uani 0.4142(15) 1 d . . P
A 2
C14 C 0.5609(5) 0.0726(4) 0.0141(4) 0.0127(9) Uani 1 1 d . . . . .
C10 C 0.4734(5) 0.0594(4) 0.5160(4) 0.0159(9) Uani 1 1 d . . . . .
C15 C 0.7131(6) 0.2365(5) -0.0508(4) 0.0208(10) Uani 1 1 d . . . . .
H15 H 0.747423 0.265001 -0.112924 0.025 Uiso 1 1 calc R U . . .
C11 C 0.3985(6) 0.1917(5) 0.6481(4) 0.0221(10) Uani 1 1 d . . . . .
H11 H 0.377665 0.212643 0.721646 0.027 Uiso 1 1 calc R U . . .
C16 C 0.7737(6) 0.3310(5) 0.0615(4) 0.0205(10) Uani 1 1 d . . . . .
H16 H 0.849917 0.423021 0.078136 0.025 Uiso 1 1 calc R U . . .
C12 C 0.3799(6) 0.2720(5) 0.5744(4) 0.0251(11) Uani 1 1 d . . . . .
H12 H 0.349193 0.348639 0.596142 0.030 Uiso 1 1 calc R U . . .
C17 C 0.7188(6) 0.2859(5) 0.1481(4) 0.0222(10) Uani 1 1 d . . . . .
H17 H 0.757804 0.348501 0.226478 0.027 Uiso 1 1 calc R U . . .
C13 C 0.4083(6) 0.2354(5) 0.4671(4) 0.0222(10) Uani 1 1 d . . . . .
H13 H 0.393200 0.286556 0.412902 0.027 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 1.768(3) . ?
U1 O1 1.771(3) . ?
U1 O7 2.262(3) . ?
U1 O5 2.420(3) . ?
U1 O4 2.423(3) . ?
U1 O3 2.449(3) 2 ?
U1 O6 2.461(3) 2_665 ?
N1 C13 1.339(6) . ?
N1 C10 1.342(5) . ?
N1 Ag1 2.283(3) . ?
C1 O3 1.245(5) . ?
C1 O4 1.261(5) . ?
C1 C1 1.540(8) 2 ?
Ag1 N3 2.311(3) . ?
Ag1 N4 2.401(4) 2_655 ?
Ag1 N2 2.435(4) 2_656 ?
N2 C10 1.329(5) . ?
N2 C11 1.344(5) . ?
C2 O6 1.247(5) . ?
C2 O5 1.250(5) . ?
C2 C2 1.534(8) 2_665 ?
N4 C15 1.322(6) . ?
N4 C14 1.336(5) . ?
O7 C3 1.271(5) . ?
O8 C3 1.234(6) . ?
N3 C14 1.332(5) . ?
N3 C17 1.337(6) . ?
C3 C4B 1.40(3) . ?
C3 C4A 1.55(2) . ?
C4A C5A 1.371(18) . ?
C4A C9A 1.39(2) . ?
C5A C6A 1.372(14) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.380(12) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.408(16) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.386(16) . ?
C8A Br1A 1.883(14) . ?
C9A H9A 0.9500 . ?
C4B C5B 1.36(3) . ?
C4B C9B 1.43(3) . ?
C5B C6B 1.42(3) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.36(3) . ?
C6B Br1B 1.873(15) . ?
C7B C8B 1.41(2) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.40(2) . ?
C8B H8B 0.9500 . ?
C9B H9B 0.9500 . ?
C14 C14 1.501(8) 2_655 ?
C10 C10 1.501(8) 2_656 ?
C15 C16 1.378(6) . ?
C15 H15 0.9500 . ?
C11 C12 1.379(6) . ?
C11 H11 0.9500 . ?
C16 C17 1.373(6) . ?
C16 H16 0.9500 . ?
C12 C13 1.385(6) . ?
C12 H12 0.9500 . ?
C17 H17 0.9500 . ?
C13 H13 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 U1 O1 178.59(14) . . ?
O2 U1 O7 92.76(13) . . ?
O1 U1 O7 88.25(13) . . ?
O2 U1 O5 90.32(13) . . ?
O1 U1 O5 88.90(12) . . ?
O7 U1 O5 79.26(11) . . ?
O2 U1 O4 93.27(13) . . ?
O1 U1 O4 87.86(12) . . ?
O7 U1 O4 81.31(10) . . ?
O5 U1 O4 160.39(10) . . ?
O2 U1 O3 88.32(13) . 2 ?
O1 U1 O3 91.36(12) . 2 ?
O7 U1 O3 147.44(11) . 2 ?
O5 U1 O3 133.29(10) . 2 ?
O4 U1 O3 66.14(10) . 2 ?
O2 U1 O6 93.54(12) . 2_665 ?
O1 U1 O6 85.06(12) . 2_665 ?
O7 U1 O6 144.47(11) . 2_665 ?
O5 U1 O6 65.78(10) . 2_665 ?
O4 U1 O6 133.07(10) . 2_665 ?
O3 U1 O6 67.72(9) 2 2_665 ?
C13 N1 C10 116.8(4) . . ?
C13 N1 Ag1 123.4(3) . . ?
C10 N1 Ag1 119.7(3) . . ?
O3 C1 O4 127.0(4) . . ?
O3 C1 C1 116.8(5) . 2 ?
O4 C1 C1 116.2(5) . 2 ?
N1 Ag1 N3 143.69(13) . . ?
N1 Ag1 N4 139.15(13) . 2_655 ?
N3 Ag1 N4 70.72(12) . 2_655 ?
N1 Ag1 N2 70.42(12) . 2_656 ?
N3 Ag1 N2 138.63(12) . 2_656 ?
N4 Ag1 N2 95.00(12) 2_655 2_656 ?
C10 N2 C11 116.8(4) . . ?
C10 N2 Ag1 115.3(3) . 2_656 ?
C11 N2 Ag1 127.9(3) . 2_656 ?
O6 C2 O5 126.9(4) . . ?
O6 C2 C2 116.6(5) . 2_665 ?
O5 C2 C2 116.5(5) . 2_665 ?
C1 O4 U1 120.6(3) . . ?
C15 N4 C14 116.8(4) . . ?
C15 N4 Ag1 127.3(3) . 2_655 ?
C14 N4 Ag1 115.9(3) . 2_655 ?
C2 O5 U1 120.8(3) . . ?
C3 O7 U1 145.2(3) . . ?
C2 O6 U1 119.3(3) . 2_665 ?
C1 O3 U1 119.9(3) . 2 ?
C14 N3 C17 116.8(4) . . ?
C14 N3 Ag1 118.6(3) . . ?
C17 N3 Ag1 124.6(3) . . ?
O8 C3 O7 125.1(4) . . ?
O8 C3 C4B 110.5(11) . . ?
O7 C3 C4B 124.2(11) . . ?
O8 C3 C4A 124.1(7) . . ?
O7 C3 C4A 110.8(7) . . ?
C5A C4A C9A 119.9(16) . . ?
C5A C4A C3 120.6(13) . . ?
C9A C4A C3 119.5(12) . . ?
C4A C5A C6A 121.4(12) . . ?
C4A C5A H5A 119.3 . . ?
C6A C5A H5A 119.3 . . ?
C5A C6A C7A 120.2(9) . . ?
C5A C6A H6A 119.9 . . ?
C7A C6A H6A 119.9 . . ?
C6A C7A C8A 118.8(9) . . ?
C6A C7A H7A 120.6 . . ?
C8A C7A H7A 120.6 . . ?
C9A C8A C7A 120.6(11) . . ?
C9A C8A Br1A 120.2(10) . . ?
C7A C8A Br1A 119.1(10) . . ?
C8A C9A C4A 119.2(11) . . ?
C8A C9A H9A 120.4 . . ?
C4A C9A H9A 120.4 . . ?
C5B C4B C3 120(2) . . ?
C5B C4B C9B 118(3) . . ?
C3 C4B C9B 121.5(19) . . ?
C4B C5B C6B 123(2) . . ?
C4B C5B H5B 118.7 . . ?
C6B C5B H5B 118.7 . . ?
C7B C6B C5B 118.5(16) . . ?
C7B C6B Br1B 119.9(15) . . ?
C5B C6B Br1B 121.6(14) . . ?
C6B C7B C8B 122.1(19) . . ?
C6B C7B H7B 119.0 . . ?
C8B C7B H7B 119.0 . . ?
C9B C8B C7B 118.2(15) . . ?
C9B C8B H8B 120.9 . . ?
C7B C8B H8B 120.9 . . ?
C8B C9B C4B 120.3(18) . . ?
C8B C9B H9B 119.8 . . ?
C4B C9B H9B 119.8 . . ?
N3 C14 N4 125.3(4) . . ?
N3 C14 C14 117.8(4) . 2_655 ?
N4 C14 C14 117.0(4) . 2_655 ?
N2 C10 N1 125.5(4) . . ?
N2 C10 C10 116.9(5) . 2_656 ?
N1 C10 C10 117.6(5) . 2_656 ?
N4 C15 C16 122.4(4) . . ?
N4 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
N2 C11 C12 122.2(4) . . ?
N2 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C17 C16 C15 116.8(4) . . ?
C17 C16 H16 121.6 . . ?
C15 C16 H16 121.6 . . ?
C11 C12 C13 116.7(4) . . ?
C11 C12 H12 121.7 . . ?
C13 C12 H12 121.7 . . ?
N3 C17 C16 121.9(4) . . ?
N3 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
N1 C13 C12 122.0(4) . . ?
N1 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?

_refine_diff_density_max         0.868
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.133

####################################################################### 
# 
# 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_Cmpd4_DMB2_23_B
_database_code_depnum_ccdc_archive 'CCDC 2160091'
loop_
_audit_author_name
_audit_author_address
'Dominique Brager'
;The George Washington University
United States of America
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C17 H12 Ag F N4 O9 U'
_chemical_formula_sum            'C17 H12 Ag F N4 O9 U'
_exptl_crystal_recrystallization_method hydrothermal
_chemical_melting_point          ?

_exptl_crystal_description       blocks
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      101(2)
_chemical_formula_weight         781.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_chemical_absolute_configuration ?

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'

_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                   16.8738(6)
_cell_length_b                   11.6376(4)
_cell_length_c                   20.8532(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.6850(10)
_cell_angle_gamma                90
_cell_volume                     4093.2(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    9797
_cell_measurement_theta_min      4.710
_cell_measurement_theta_max      55.782
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.535
_exptl_crystal_F_000             2896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    8.929
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5402
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            36518
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.126
_diffrn_reflns_theta_max         27.894
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4888
_reflns_number_gt                4748
_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 Instrument Service vV6.2.12'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'shelXle (C.B. Huebschle, rev 958)'
_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)+11.0106P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4888
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0149
_refine_ls_wR_factor_ref         0.0344
_refine_ls_wR_factor_gt          0.0341
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_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 0.70173(2) 0.41138(2) 0.20946(2) 0.01051(3) Uani 1 1 d . . . . .
Ag1 Ag 0.58110(2) 0.86224(2) 0.38639(2) 0.01825(5) Uani 1 1 d . . . . .
F1 F 0.29343(9) 0.33066(17) -0.03886(8) 0.0333(4) Uani 1 1 d . . . . .
O1 O 0.77166(10) 0.43390(15) 0.14896(8) 0.0157(3) Uani 1 1 d . . . . .
O2 O 0.63438(10) 0.38973(15) 0.27232(8) 0.0163(3) Uani 1 1 d . . . . .
O3 O 0.59799(10) 0.39532(14) 0.13615(8) 0.0143(3) Uani 1 1 d . . . . .
O4 O 0.65619(10) 0.33239(16) 0.04781(8) 0.0200(4) Uani 1 1 d . . . . .
O5 O 0.68954(10) 0.20912(14) 0.18652(8) 0.0154(3) Uani 1 1 d . . . . .
O6 O 0.79750(10) 0.29376(14) 0.26928(8) 0.0156(3) Uani 1 1 d . . . . .
O7 O 0.72017(10) 0.03118(14) 0.21867(8) 0.0163(3) Uani 1 1 d . . . . .
O8 O 0.83143(10) 0.11401(14) 0.29854(8) 0.0137(3) Uani 1 1 d . . . . .
O9 O 0.81549(12) 0.20959(17) 0.08030(9) 0.0219(4) Uani 1 1 d . . . . .
H2 H 0.825(2) 0.200(3) 0.0385(18) 0.034(9) Uiso 1 1 d . . . . .
H1 H 0.7739(19) 0.237(3) 0.0795(14) 0.017(8) Uiso 1 1 d . . . . .
N1 N 0.53077(12) 0.74533(18) 0.30211(9) 0.0154(4) Uani 1 1 d . . . . .
N2 N 0.54680(12) 0.97920(18) 0.29374(10) 0.0185(4) Uani 1 1 d . . . . .
N3 N 0.60044(12) 0.95889(18) 0.48258(9) 0.0166(4) Uani 1 1 d . . . . .
N4 N 0.54780(12) 1.05524(19) 0.57198(10) 0.0180(4) Uani 1 1 d . . . . .
C1 C 0.72809(14) 0.1378(2) 0.21953(11) 0.0128(4) Uani 1 1 d . . . . .
C2 C 0.79165(13) 0.1865(2) 0.26683(11) 0.0125(4) Uani 1 1 d . . . . .
C3 C 0.59650(14) 0.3598(2) 0.07741(11) 0.0141(4) Uani 1 1 d . . . . .
C4 C 0.51538(14) 0.3511(2) 0.04650(11) 0.0145(4) Uani 1 1 d . . . . .
C5 C 0.44882(15) 0.3407(2) 0.08404(12) 0.0187(5) Uani 1 1 d . . . . .
H5 H 0.454878 0.340518 0.129476 0.022 Uiso 1 1 calc R U . . .
C6 C 0.37356(16) 0.3306(3) 0.05554(13) 0.0245(6) Uani 1 1 d . . . . .
H6 H 0.328214 0.319868 0.080814 0.029 Uiso 1 1 calc R U . . .
C7 C 0.36662(15) 0.3367(2) -0.01062(13) 0.0207(5) Uani 1 1 d . . . . .
C8 C 0.43061(15) 0.3479(2) -0.04901(12) 0.0187(5) Uani 1 1 d . . . . .
H8 H 0.423774 0.351700 -0.094339 0.022 Uiso 1 1 calc R U . . .
C9 C 0.50577(14) 0.3538(2) -0.02015(11) 0.0168(5) Uani 1 1 d . . . . .
H9 H 0.550996 0.359607 -0.046025 0.020 Uiso 1 1 calc R U . . .
C10 C 0.500000 0.5680(3) 0.250000 0.0183(7) Uani 1 2 d S T P . .
H10 H 0.500001 0.486387 0.250000 0.022 Uiso 1 2 calc R U P . .
C11 C 0.53116(14) 0.6301(2) 0.30107(12) 0.0167(5) Uani 1 1 d . . . . .
H11 H 0.553702 0.589908 0.336804 0.020 Uiso 1 1 calc R U . . .
C12 C 0.500000 0.7978(3) 0.250000 0.0142(6) Uani 1 2 d S T P . .
C13 C 0.500000 0.9267(3) 0.250000 0.0141(6) Uani 1 2 d S T P . .
C14 C 0.54643(17) 1.0938(2) 0.29288(14) 0.0260(6) Uani 1 1 d . . . . .
H14 H 0.579448 1.133937 0.322982 0.031 Uiso 1 1 calc R U . . .
C15 C 0.500000 1.1562(3) 0.250000 0.0272(8) Uani 1 2 d S T P . .
H15 H 0.499998 1.237802 0.250001 0.033 Uiso 1 2 calc R U P . .
C16 C 0.54096(13) 1.0036(2) 0.51508(11) 0.0145(5) Uani 1 1 d . . . . .
C17 C 0.62017(15) 1.0589(2) 0.59974(12) 0.0206(5) Uani 1 1 d . . . . .
H17 H 0.626998 1.093940 0.640669 0.025 Uiso 1 1 calc R U . . .
C18 C 0.68541(15) 1.0127(2) 0.57033(12) 0.0202(5) Uani 1 1 d . . . . .
H18 H 0.736590 1.014380 0.590543 0.024 Uiso 1 1 calc R U . . .
C19 C 0.67316(15) 0.9644(2) 0.51063(12) 0.0200(5) Uani 1 1 d . . . . .
H19 H 0.717115 0.934269 0.488696 0.024 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 1.7720(17) . ?
U1 O2 1.7780(17) . ?
U1 O3 2.2977(16) . ?
U1 O5 2.4096(16) . ?
U1 O7 2.4104(16) 4_655 ?
U1 O8 2.4282(16) 4_655 ?
U1 O6 2.4336(16) . ?
Ag1 N3 2.314(2) . ?
Ag1 N1 2.361(2) . ?
Ag1 N2 2.420(2) . ?
Ag1 N4 2.553(2) 5_676 ?
Ag1 O9 2.5713(19) 4_655 ?
F1 C7 1.354(3) . ?
O3 C3 1.292(3) . ?
O4 C3 1.238(3) . ?
O5 C1 1.249(3) . ?
O6 C2 1.253(3) . ?
O7 C1 1.248(3) . ?
O8 C2 1.254(3) . ?
O9 H2 0.90(4) . ?
O9 H1 0.77(3) . ?
N1 C12 1.338(2) . ?
N1 C11 1.341(3) . ?
N2 C14 1.333(3) . ?
N2 C13 1.336(2) . ?
N3 C16 1.333(3) . ?
N3 C19 1.345(3) . ?
N4 C16 1.332(3) . ?
N4 C17 1.337(3) . ?
C1 C2 1.543(3) . ?
C3 C4 1.499(3) . ?
C4 C5 1.393(3) . ?
C4 C9 1.395(3) . ?
C5 C6 1.391(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.369(4) . ?
C8 C9 1.389(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.379(3) 2_655 ?
C10 C11 1.379(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.500(5) . ?
C14 C15 1.378(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C16 1.504(4) 5_676 ?
C17 C18 1.384(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?

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 177.90(7) . . ?
O1 U1 O3 92.78(7) . . ?
O2 U1 O3 89.32(7) . . ?
O1 U1 O5 93.31(7) . . ?
O2 U1 O5 87.44(7) . . ?
O3 U1 O5 74.30(6) . . ?
O1 U1 O7 89.65(7) . 4_655 ?
O2 U1 O7 88.47(7) . 4_655 ?
O3 U1 O7 148.50(6) . 4_655 ?
O5 U1 O7 136.92(6) . 4_655 ?
O1 U1 O8 87.96(7) . 4_655 ?
O2 U1 O8 92.14(7) . 4_655 ?
O3 U1 O8 82.17(6) . 4_655 ?
O5 U1 O8 156.47(6) . 4_655 ?
O7 U1 O8 66.53(5) 4_655 4_655 ?
O1 U1 O6 90.12(7) . . ?
O2 U1 O6 88.37(7) . . ?
O3 U1 O6 140.96(5) . . ?
O5 U1 O6 66.66(5) . . ?
O7 U1 O6 70.37(6) 4_655 . ?
O8 U1 O6 136.86(5) 4_655 . ?
N3 Ag1 N1 164.53(7) . . ?
N3 Ag1 N2 116.30(7) . . ?
N1 Ag1 N2 69.96(7) . . ?
N3 Ag1 N4 67.81(7) . 5_676 ?
N1 Ag1 N4 100.28(7) . 5_676 ?
N2 Ag1 N4 82.75(7) . 5_676 ?
N3 Ag1 O9 91.40(7) . 4_655 ?
N1 Ag1 O9 91.68(7) . 4_655 ?
N2 Ag1 O9 138.48(7) . 4_655 ?
N4 Ag1 O9 138.26(7) 5_676 4_655 ?
C3 O3 U1 130.54(15) . . ?
C1 O5 U1 119.98(14) . . ?
C2 O6 U1 119.28(14) . . ?
C1 O7 U1 120.65(14) . 4_645 ?
C2 O8 U1 119.88(14) . 4_645 ?
Ag1 O9 H2 102(2) 4_645 . ?
Ag1 O9 H1 109(2) 4_645 . ?
H2 O9 H1 102(3) . . ?
C12 N1 C11 116.5(2) . . ?
C12 N1 Ag1 117.63(17) . . ?
C11 N1 Ag1 125.90(16) . . ?
C14 N2 C13 116.4(2) . . ?
C14 N2 Ag1 125.04(18) . . ?
C13 N2 Ag1 114.25(17) . . ?
C16 N3 C19 116.8(2) . . ?
C16 N3 Ag1 122.76(15) . . ?
C19 N3 Ag1 120.25(16) . . ?
C16 N4 C17 117.0(2) . . ?
C16 N4 Ag1 114.85(15) . 5_676 ?
C17 N4 Ag1 128.14(17) . 5_676 ?
O7 C1 O5 126.8(2) . . ?
O7 C1 C2 116.5(2) . . ?
O5 C1 C2 116.7(2) . . ?
O6 C2 O8 127.4(2) . . ?
O6 C2 C1 116.4(2) . . ?
O8 C2 C1 116.2(2) . . ?
O4 C3 O3 124.1(2) . . ?
O4 C3 C4 120.9(2) . . ?
O3 C3 C4 114.9(2) . . ?
C5 C4 C9 119.3(2) . . ?
C5 C4 C3 120.3(2) . . ?
C9 C4 C3 120.3(2) . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 118.1(2) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
F1 C7 C8 118.4(2) . . ?
F1 C7 C6 118.7(2) . . ?
C8 C7 C6 122.9(2) . . ?
C7 C8 C9 118.5(2) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C8 C9 C4 120.6(2) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
C11 C10 C11 116.7(3) 2_655 . ?
C11 C10 H10 121.6 2_655 . ?
C11 C10 H10 121.6 . . ?
N1 C11 C10 122.3(2) . . ?
N1 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
N1 C12 N1 125.7(3) . 2_655 ?
N1 C12 C13 117.18(16) . . ?
N1 C12 C13 117.17(16) 2_655 . ?
N2 C13 N2 125.6(3) . 2_655 ?
N2 C13 C12 117.19(16) . . ?
N2 C13 C12 117.19(16) 2_655 . ?
N2 C14 C15 122.5(3) . . ?
N2 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C14 C15 C14 116.4(4) 2_655 . ?
C14 C15 H15 121.8 2_655 . ?
C14 C15 H15 121.8 . . ?
N4 C16 N3 125.6(2) . . ?
N4 C16 C16 116.9(3) . 5_676 ?
N3 C16 C16 117.5(3) . 5_676 ?
N4 C17 C18 121.6(2) . . ?
N4 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C19 C18 C17 117.3(2) . . ?
C19 C18 H18 121.3 . . ?
C17 C18 H18 121.3 . . ?
N3 C19 C18 121.6(2) . . ?
N3 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?

_refine_diff_density_max         0.790
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_Cmpd6_DMB2_25_C
_database_code_depnum_ccdc_archive 'CCDC 2160093'
loop_
_audit_author_name
_audit_author_address
'Dominique Brager'
;The George Washington University
United States of America
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C9 H3 Cl2 O8 U, C8 H6 Ag N4'
_chemical_formula_sum            'C17 H9 Ag Cl2 N4 O8 U'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            orange-yellow
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         814.08

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.0510(13)
_cell_length_b                   10.4720(14)
_cell_length_c                   12.0195(16)
_cell_angle_alpha                99.151(5)
_cell_angle_beta                 98.695(5)
_cell_angle_gamma                107.432(5)
_cell_volume                     1048.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6474
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.578
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    8.953
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4209
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            13266
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.088
_diffrn_reflns_theta_max         27.097
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4622
_reflns_number_gt                3990
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0538P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4622
_refine_ls_number_parameters     298
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1010
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.028
_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 0.28240(2) 0.69071(3) 0.91534(2) 0.01306(9) Uani 1 1 d . . . . .
Ag1 Ag 0.03197(7) 0.93936(7) 0.74656(4) 0.02360(15) Uani 1 1 d . . . . .
Cl1 Cl 0.2082(2) 0.4246(2) 0.41768(15) 0.0320(5) Uani 1 1 d . . . . .
Cl2 Cl 0.5129(3) 0.1027(2) 0.71951(16) 0.0335(5) Uani 1 1 d . . . . .
O1 O 0.4000(5) 0.6539(5) 1.0297(4) 0.0164(10) Uani 1 1 d . . . . .
O2 O 0.1616(6) 0.7268(6) 0.8029(4) 0.0198(11) Uani 1 1 d . . . . .
O3 O -0.0938(5) 0.3235(6) 0.9575(4) 0.0198(11) Uani 1 1 d . . . . .
O4 O 0.0839(5) 0.4653(5) 0.8837(4) 0.0174(10) Uani 1 1 d . U . . .
O5 O 0.5176(5) 0.8672(5) 0.9015(4) 0.0169(10) Uani 1 1 d . . . . .
O6 O 0.6832(5) 1.0837(5) 0.9707(4) 0.0167(10) Uani 1 1 d . . . . .
O7 O 0.3688(5) 0.5520(6) 0.7932(4) 0.0216(11) Uani 1 1 d . . . . .
O8 O 0.3652(7) 0.6305(6) 0.6300(5) 0.0310(13) Uani 1 1 d . . . . .
N1 N 0.0834(7) 0.8879(7) 0.5691(5) 0.0211(13) Uani 1 1 d . . . . .
N2 N 0.0411(7) 0.9111(7) 0.3739(5) 0.0210(13) Uani 1 1 d . . . . .
N3 N 0.1191(6) 1.1049(6) 0.9198(5) 0.0159(12) Uani 1 1 d . . . . .
N4 N 0.1013(6) 1.1490(7) 1.1157(4) 0.0178(12) Uani 1 1 d . . . . .
C1 C -0.0032(7) 0.4391(7) 0.9532(5) 0.0143(13) Uani 1 1 d . U . . .
C2 C 0.5580(8) 0.9848(8) 0.9634(6) 0.0167(14) Uani 1 1 d . . . . .
C3 C 0.3648(8) 0.5397(8) 0.6838(6) 0.0202(15) Uani 1 1 d . U . . .
C4 C 0.3662(8) 0.4028(8) 0.6239(6) 0.0181(14) Uani 1 1 d . U . . .
C5 C 0.3102(8) 0.3485(8) 0.5053(6) 0.0214(15) Uani 1 1 d . U . . .
C6 C 0.3288(9) 0.2276(9) 0.4519(6) 0.0261(17) Uani 1 1 d . U . . .
H6 H 0.296847 0.196898 0.370506 0.031 Uiso 1 1 calc R U . . .
C7 C 0.3941(9) 0.1519(9) 0.5175(6) 0.0268(17) Uani 1 1 d . . . . .
H7 H 0.405927 0.068765 0.481944 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4415(8) 0.2006(9) 0.6361(6) 0.0222(16) Uani 1 1 d . . . . .
C9 C 0.4296(8) 0.3236(8) 0.6881(6) 0.0214(16) Uani 1 1 d . . . . .
H9 H 0.465063 0.355281 0.769271 0.026 Uiso 1 1 calc R U . . .
C10 C 0.0341(8) 0.9450(8) 0.4847(6) 0.0191(15) Uani 1 1 d . . . . .
C11 C 0.1050(9) 0.8136(9) 0.3460(6) 0.0272(18) Uani 1 1 d . . . . .
H11 H 0.109188 0.785640 0.267700 0.033 Uiso 1 1 calc R U . . .
C12 C 0.1651(10) 0.7523(9) 0.4275(7) 0.0298(18) Uani 1 1 d . . . . .
H12 H 0.212891 0.684983 0.407519 0.036 Uiso 1 1 calc R U . . .
C13 C 0.1519(9) 0.7943(9) 0.5397(6) 0.0264(17) Uani 1 1 d . . . . .
H13 H 0.193130 0.755146 0.597993 0.032 Uiso 1 1 calc R U . . .
C14 C 0.0604(7) 1.0711(8) 1.0102(5) 0.0155(14) Uani 1 1 d . . . . .
C15 C 0.2085(8) 1.2742(8) 1.1311(6) 0.0222(16) Uani 1 1 d . . . . .
H15 H 0.240584 1.332217 1.205836 0.027 Uiso 1 1 calc R U . . .
C16 C 0.2741(8) 1.3222(8) 1.0433(6) 0.0198(15) Uani 1 1 d . . . . .
H16 H 0.348786 1.411540 1.054788 0.024 Uiso 1 1 calc R U . . .
C17 C 0.2230(8) 1.2300(9) 0.9358(6) 0.0218(16) Uani 1 1 d . . . . .
H17 H 0.264153 1.258139 0.872205 0.026 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 1.768(4) . ?
U1 O1 1.773(4) . ?
U1 O7 2.287(5) . ?
U1 O5 2.413(5) . ?
U1 O4 2.432(5) . ?
U1 O6 2.441(5) 2_677 ?
U1 O3 2.445(5) 2_567 ?
Ag1 N1 2.267(6) . ?
Ag1 N4 2.340(6) 2_577 ?
Ag1 N3 2.345(6) . ?
Ag1 N2 2.458(6) 2_576 ?
Cl1 C5 1.735(7) . ?
Cl2 C8 1.733(8) . ?
O3 C1 1.256(9) . ?
O4 C1 1.240(8) . ?
O5 C2 1.249(9) . ?
O6 C2 1.266(8) . ?
O7 C3 1.294(8) . ?
O8 C3 1.231(9) . ?
N1 C13 1.338(9) . ?
N1 C10 1.343(8) . ?
N2 C11 1.338(10) . ?
N2 C10 1.339(8) . ?
N3 C17 1.328(10) . ?
N3 C14 1.331(8) . ?
N4 C14 1.326(9) . ?
N4 C15 1.342(10) . ?
C1 C1 1.541(13) 2_567 ?
C2 C2 1.538(13) 2_677 ?
C3 C4 1.503(10) . ?
C4 C5 1.401(9) . ?
C4 C9 1.403(10) . ?
C5 C6 1.395(11) . ?
C6 C7 1.393(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(11) . ?
C9 H9 0.9500 . ?
C10 C10 1.484(13) 2_576 ?
C11 C12 1.384(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(10) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C14 1.516(15) 2_577 ?
C15 C16 1.377(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.404(10) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 U1 O1 178.8(2) . . ?
O2 U1 O7 94.12(19) . . ?
O1 U1 O7 86.74(19) . . ?
O2 U1 O5 93.0(2) . . ?
O1 U1 O5 87.95(19) . . ?
O7 U1 O5 83.71(17) . . ?
O2 U1 O4 88.6(2) . . ?
O1 U1 O4 90.69(19) . . ?
O7 U1 O4 75.86(17) . . ?
O5 U1 O4 159.57(16) . . ?
O2 U1 O6 87.9(2) . 2_677 ?
O1 U1 O6 91.76(19) . 2_677 ?
O7 U1 O6 150.21(18) . 2_677 ?
O5 U1 O6 66.50(15) . 2_677 ?
O4 U1 O6 133.93(15) . 2_677 ?
O2 U1 O3 94.39(19) . 2_567 ?
O1 U1 O3 84.37(18) . 2_567 ?
O7 U1 O3 140.47(19) . 2_567 ?
O5 U1 O3 134.15(17) . 2_567 ?
O4 U1 O3 65.85(16) . 2_567 ?
O6 U1 O3 68.65(17) 2_677 2_567 ?
N1 Ag1 N4 144.9(2) . 2_577 ?
N1 Ag1 N3 143.0(2) . . ?
N4 Ag1 N3 71.2(2) 2_577 . ?
N1 Ag1 N2 70.0(2) . 2_576 ?
N4 Ag1 N2 126.13(19) 2_577 2_576 ?
N3 Ag1 N2 95.8(2) . 2_576 ?
C1 O3 U1 119.2(4) . 2_567 ?
C1 O4 U1 120.3(4) . . ?
C2 O5 U1 120.4(4) . . ?
C2 O6 U1 119.5(4) . 2_677 ?
C3 O7 U1 130.4(4) . . ?
C13 N1 C10 116.4(6) . . ?
C13 N1 Ag1 123.4(5) . . ?
C10 N1 Ag1 120.0(4) . . ?
C11 N2 C10 117.0(6) . . ?
C11 N2 Ag1 128.0(4) . 2_576 ?
C10 N2 Ag1 114.4(4) . 2_576 ?
C17 N3 C14 116.9(6) . . ?
C17 N3 Ag1 125.5(4) . . ?
C14 N3 Ag1 117.5(5) . . ?
C14 N4 C15 116.6(6) . . ?
C14 N4 Ag1 117.0(5) . 2_577 ?
C15 N4 Ag1 126.3(5) . 2_577 ?
O4 C1 O3 127.2(6) . . ?
O4 C1 C1 116.6(8) . 2_567 ?
O3 C1 C1 116.2(7) . 2_567 ?
O5 C2 O6 126.9(6) . . ?
O5 C2 C2 117.1(8) . 2_677 ?
O6 C2 C2 116.0(8) . 2_677 ?
O8 C3 O7 125.3(7) . . ?
O8 C3 C4 120.4(6) . . ?
O7 C3 C4 114.2(6) . . ?
C5 C4 C9 116.7(7) . . ?
C5 C4 C3 124.0(6) . . ?
C9 C4 C3 119.3(6) . . ?
C6 C5 C4 121.7(6) . . ?
C6 C5 Cl1 116.3(5) . . ?
C4 C5 Cl1 121.9(6) . . ?
C7 C6 C5 120.2(6) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C6 118.4(7) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C9 C8 C7 121.2(7) . . ?
C9 C8 Cl2 119.9(5) . . ?
C7 C8 Cl2 118.9(6) . . ?
C8 C9 C4 121.5(6) . . ?
C8 C9 H9 119.3 . . ?
C4 C9 H9 119.3 . . ?
N2 C10 N1 125.4(6) . . ?
N2 C10 C10 116.6(7) . 2_576 ?
N1 C10 C10 118.0(7) . 2_576 ?
N2 C11 C12 122.1(7) . . ?
N2 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C13 C12 C11 116.5(7) . . ?
C13 C12 H12 121.7 . . ?
C11 C12 H12 121.7 . . ?
N1 C13 C12 122.5(7) . . ?
N1 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
N4 C14 N3 125.8(7) . . ?
N4 C14 C14 117.9(7) . 2_577 ?
N3 C14 C14 116.3(7) . 2_577 ?
N4 C15 C16 122.9(7) . . ?
N4 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C17 115.3(7) . . ?
C15 C16 H16 122.3 . . ?
C17 C16 H16 122.3 . . ?
N3 C17 C16 122.4(6) . . ?
N3 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?

_refine_diff_density_max         3.754
_refine_diff_density_min         -3.136
_refine_diff_density_rms         0.315

####################################################################### 
# 
# 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_Cmpd9_DMB2_23_C
_database_code_depnum_ccdc_archive 'CCDC 2160096'
loop_
_audit_author_name
_audit_author_address
'Dominique Brager'
;The George Washington University
United States of America
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C8 H6 Ag N4, C21 H12 Cl3 O8 U'
_chemical_formula_sum            'C29 H18 Ag Cl3 N4 O8 U'
_exptl_crystal_recrystallization_method hydrothermal
_chemical_melting_point          ?

_exptl_crystal_description       blocks
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1002.72

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration ?

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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                   14.2027(4)
_cell_length_b                   17.9512(5)
_cell_length_c                   12.1626(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.4020(10)
_cell_angle_gamma                90
_cell_volume                     3075.08(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9885
_cell_measurement_theta_min      4.733
_cell_measurement_theta_max      52.751
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.166
_exptl_crystal_F_000             1896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.405
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    6.215
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5329
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            52473
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.034
_diffrn_reflns_theta_max         26.388
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6288
_reflns_number_gt                5743
_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 Instrument Service vV6.2.12'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'shelXle (C.B. Huebschle, rev 958)'
_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)+(0.0150P)²+9.8495P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6288
_refine_ls_number_parameters     455
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0566
_refine_ls_wR_factor_gt          0.0553
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_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 0.28890(2) 0.42137(2) 0.59557(2) 0.02398(5) Uani 1 1 d . . . . .
Ag1 Ag 0.12512(3) 0.24930(2) 0.79289(3) 0.04138(10) Uani 1 1 d . . . . .
Cl1 Cl -0.07666(11) 0.39948(8) 1.01568(12) 0.0583(4) Uani 1 1 d . . . . .
Cl2 Cl 0.73155(10) 0.16749(9) 0.66120(11) 0.0608(4) Uani 1 1 d . . . . .
O1 O 0.2208(2) 0.36450(16) 0.4964(3) 0.0339(7) Uani 1 1 d . . . . .
O2 O 0.3545(2) 0.47847(16) 0.6951(2) 0.0344(7) Uani 1 1 d . . . . .
O3 O 0.1417(2) 0.49216(17) 0.6144(3) 0.0352(7) Uani 1 1 d . . . . .
O4 O 0.1747(2) 0.39782(17) 0.7279(2) 0.0345(7) Uani 1 1 d . . . . .
O5 O 0.3371(2) 0.31569(16) 0.7235(2) 0.0297(6) Uani 1 1 d . . . . .
O6 O 0.4253(2) 0.33784(16) 0.5916(2) 0.0299(6) Uani 1 1 d . . . . .
O7 O 0.3854(2) 0.45465(17) 0.4504(3) 0.0356(7) Uani 1 1 d . . . . .
O8 O 0.2693(2) 0.53139(16) 0.4725(2) 0.0308(6) Uani 1 1 d . . . . .
N1 N 0.0236(2) 0.2743(2) 0.6250(3) 0.0285(8) Uani 1 1 d . . . . .
N2 N 0.1882(2) 0.19380(18) 0.6506(3) 0.0240(7) Uani 1 1 d . . . . .
N3 N 0.1909(2) 0.19651(19) 0.4564(3) 0.0261(7) Uani 1 1 d . . . . .
N4 N 0.0284(2) 0.2800(2) 0.4314(3) 0.0273(7) Uani 1 1 d . . . . .
C1 C 0.1209(3) 0.4514(2) 0.6929(4) 0.0310(9) Uani 1 1 d . . . . .
C2 C 0.0338(3) 0.4659(2) 0.7446(4) 0.0315(9) Uani 1 1 d . . . . .
C3 C 0.0207(3) 0.4308(2) 0.8442(4) 0.0363(10) Uani 1 1 d . . . . .
H3 H 0.067539 0.397614 0.878828 0.044 Uiso 1 1 calc R U . . .
C4 C -0.0607(4) 0.4445(3) 0.8920(4) 0.0409(11) Uani 1 1 d . . . . .
C5 C -0.1298(3) 0.4929(3) 0.8438(4) 0.0400(11) Uani 1 1 d . . . . .
H5 H -0.185025 0.502527 0.878112 0.048 Uiso 1 1 calc R U . . .
C6 C -0.1172(3) 0.5271(3) 0.7450(4) 0.0370(10) Uani 1 1 d . . . . .
H6 H -0.164481 0.560114 0.710947 0.044 Uiso 1 1 calc R U . . .
C7 C -0.0364(3) 0.5140(2) 0.6946(4) 0.0329(10) Uani 1 1 d . . . . .
H7 H -0.028894 0.537616 0.626354 0.039 Uiso 1 1 calc R U . . .
C8 C 0.4119(3) 0.3028(2) 0.6788(3) 0.0257(8) Uani 1 1 d . . . . .
C9 C 0.4832(3) 0.2479(2) 0.7286(3) 0.0261(8) Uani 1 1 d . . . . .
C10 C 0.5618(3) 0.2328(2) 0.6753(3) 0.0302(9) Uani 1 1 d . . . . .
H10 H 0.568313 0.255051 0.605855 0.036 Uiso 1 1 calc R U . . .
C11 C 0.6306(3) 0.1846(3) 0.7251(4) 0.0360(10) Uani 1 1 d . . . . .
C12 C 0.6222(3) 0.1513(2) 0.8257(4) 0.0338(10) Uani 1 1 d . . . . .
H12 H 0.670604 0.118826 0.858664 0.041 Uiso 1 1 calc R U . . .
C13 C 0.5437(3) 0.1653(2) 0.8782(4) 0.0313(9) Uani 1 1 d . . . . .
H13 H 0.537032 0.141712 0.946702 0.038 Uiso 1 1 calc R U . . .
C14 C 0.4739(3) 0.2142(2) 0.8299(3) 0.0287(9) Uani 1 1 d . . . . .
H14 H 0.419953 0.224631 0.866210 0.034 Uiso 1 1 calc R U . . .
C15 C 0.1525(3) 0.2138(2) 0.5485(3) 0.0218(8) Uani 1 1 d . . . . .
C16 C 0.2692(3) 0.1550(2) 0.6617(4) 0.0309(9) Uani 1 1 d . . . . .
H16 H 0.297251 0.141064 0.733915 0.037 Uiso 1 1 calc R U . . .
C17 C 0.3133(3) 0.1345(2) 0.5724(4) 0.0330(10) Uani 1 1 d . . . . .
H17 H 0.370202 0.106032 0.581290 0.040 Uiso 1 1 calc R U . . .
C18 C 0.2717(3) 0.1570(2) 0.4696(4) 0.0323(10) Uani 1 1 d . . . . .
H18 H 0.300840 0.144178 0.406184 0.039 Uiso 1 1 calc R U . . .
C19 C 0.0625(3) 0.2584(2) 0.5335(3) 0.0229(8) Uani 1 1 d . . . . .
C20 C -0.0556(3) 0.3153(3) 0.6111(4) 0.0350(10) Uani 1 1 d . . . . .
H20 H -0.085498 0.327035 0.674424 0.042 Uiso 1 1 calc R U . . .
C21 C -0.0958(3) 0.3414(3) 0.5099(4) 0.0398(11) Uani 1 1 d . . . . .
H21 H -0.151523 0.371245 0.501742 0.048 Uiso 1 1 calc R U . . .
C22 C -0.0503(3) 0.3215(3) 0.4207(4) 0.0347(10) Uani 1 1 d . . . . .
H22 H -0.075971 0.337989 0.348792 0.042 Uiso 1 1 calc R U . . .
C23 C 0.3362(3) 0.5110(2) 0.4197(4) 0.0300(9) Uani 1 1 d . . . . .
C24 C 0.3542(3) 0.5508(3) 0.3158(4) 0.0327(10) Uani 1 1 d . . . . .
C25 C 0.4250(4) 0.5270(3) 0.2582(4) 0.0475(13) Uani 1 1 d . . . . .
H25 H 0.468(4) 0.486(3) 0.280(5) 0.064(18) Uiso 1 1 d . . . . .
C27 C 0.3793(5) 0.6183(4) 0.1180(5) 0.0570(16) Uani 1 1 d . . . . .
H27 H 0.387(4) 0.641(3) 0.051(5) 0.059(17) Uiso 1 1 d . . . . .
Cl3A Cl 0.5144(2) 0.5134(2) 0.0681(2) 0.0701(11) Uani 0.537(4) 1 d . . P A 1
C26A C 0.4332(15) 0.5521(10) 0.1507(15) 0.045(4) Uani 0.537(4) 1 d . U P A 1
C28A C 0.3118(11) 0.6429(7) 0.1789(14) 0.025(3) Uani 0.537(4) 1 d . U P A 1
H28A H 0.273554 0.684227 0.152755 0.030 Uiso 0.537(4) 1 calc R U P A 1
Cl3B Cl 0.2234(2) 0.70876(15) 0.1254(2) 0.0480(9) Uani 0.463(4) 1 d . . P A 2
C26B C 0.4430(17) 0.5721(10) 0.1710(17) 0.040(4) Uani 0.463(4) 1 d . U P A 2
H26B H 0.504246 0.569929 0.147648 0.048 Uiso 0.463(4) 1 calc R U P A 2
C28B C 0.304(3) 0.6387(19) 0.170(3) 0.102(12) Uani 0.463(4) 1 d . . P A 2
C29 C 0.2970(4) 0.6098(3) 0.2775(4) 0.0445(12) Uani 1 1 d . . . . .
H29 H 0.240(4) 0.630(3) 0.316(5) 0.063(17) Uiso 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 O2 1.759(3) . ?
U1 O1 1.770(3) . ?
U1 O7 2.444(3) . ?
U1 O6 2.455(3) . ?
U1 O4 2.465(3) . ?
U1 O8 2.472(3) . ?
U1 O3 2.483(3) . ?
U1 O5 2.493(3) . ?
Ag1 N2 2.278(3) . ?
Ag1 N3 2.301(3) 4_566 ?
Ag1 N4 2.366(3) 4_566 ?
Ag1 N1 2.386(3) . ?
Cl1 C4 1.748(5) . ?
Cl2 C11 1.744(4) . ?
O3 C1 1.267(5) . ?
O4 C1 1.267(5) . ?
O5 C8 1.274(5) . ?
O6 C8 1.268(5) . ?
O7 C23 1.258(5) . ?
O8 C23 1.267(5) . ?
N1 C19 1.336(5) . ?
N1 C20 1.337(5) . ?
N2 C15 1.328(5) . ?
N2 C16 1.338(5) . ?
N3 C18 1.341(6) . ?
N3 C15 1.343(5) . ?
N4 C19 1.331(5) . ?
N4 C22 1.336(6) . ?
C1 C2 1.481(6) . ?
C2 C7 1.398(6) . ?
C2 C3 1.400(6) . ?
C3 C4 1.382(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(7) . ?
C5 C6 1.382(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.485(6) . ?
C9 C10 1.389(6) . ?
C9 C14 1.394(6) . ?
C10 C11 1.383(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(6) . ?
C12 C13 1.378(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C19 1.500(5) . ?
C16 C17 1.371(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C20 C21 1.370(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(7) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.502(6) . ?
C24 C25 1.367(7) . ?
C24 C29 1.378(7) . ?
C25 C26B 1.38(2) . ?
C25 C26A 1.40(2) . ?
C25 H25 0.98(6) . ?
C27 C26B 1.33(2) . ?
C27 C28A 1.36(2) . ?
C27 C28B 1.36(4) . ?
C27 C26A 1.44(2) . ?
C27 H27 0.93(6) . ?
Cl3A Cl3A 1.723(5) 3_665 ?
Cl3A C26A 1.77(2) . ?
C28A C29 1.379(17) . ?
C28A H28A 0.9500 . ?
Cl3B C28B 1.74(3) . ?
C26B H26B 0.9500 . ?
C28B C29 1.42(4) . ?
C29 H29 1.05(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 U1 O1 178.87(14) . . ?
O2 U1 O7 93.33(13) . . ?
O1 U1 O7 87.51(13) . . ?
O2 U1 O6 91.15(12) . . ?
O1 U1 O6 89.86(12) . . ?
O7 U1 O6 67.54(9) . . ?
O2 U1 O4 89.17(13) . . ?
O1 U1 O4 89.90(12) . . ?
O7 U1 O4 172.33(10) . . ?
O6 U1 O4 119.70(9) . . ?
O2 U1 O8 87.67(12) . . ?
O1 U1 O8 92.25(12) . . ?
O7 U1 O8 52.93(9) . . ?
O6 U1 O8 120.24(9) . . ?
O4 U1 O8 120.02(9) . . ?
O2 U1 O3 90.92(12) . . ?
O1 U1 O3 88.01(12) . . ?
O7 U1 O3 119.92(10) . . ?
O6 U1 O3 172.11(9) . . ?
O4 U1 O3 52.73(9) . . ?
O8 U1 O3 67.45(10) . . ?
O2 U1 O5 86.30(12) . . ?
O1 U1 O5 93.93(12) . . ?
O7 U1 O5 120.14(9) . . ?
O6 U1 O5 52.64(9) . . ?
O4 U1 O5 67.24(9) . . ?
O8 U1 O5 170.51(9) . . ?
O3 U1 O5 119.94(9) . . ?
N2 Ag1 N3 133.31(12) . 4_566 ?
N2 Ag1 N4 139.91(12) . 4_566 ?
N3 Ag1 N4 71.75(11) 4_566 4_566 ?
N2 Ag1 N1 71.67(11) . . ?
N3 Ag1 N1 142.51(12) 4_566 . ?
N4 Ag1 N1 107.97(11) 4_566 . ?
C1 O3 U1 93.1(2) . . ?
C1 O4 U1 94.0(2) . . ?
C8 O5 U1 92.8(2) . . ?
C8 O6 U1 94.7(2) . . ?
C23 O7 U1 94.0(2) . . ?
C23 O8 U1 92.4(2) . . ?
C19 N1 C20 116.3(4) . . ?
C19 N1 Ag1 113.8(3) . . ?
C20 N1 Ag1 128.2(3) . . ?
C15 N2 C16 117.0(3) . . ?
C15 N2 Ag1 116.9(3) . . ?
C16 N2 Ag1 124.7(3) . . ?
C18 N3 C15 117.0(4) . . ?
C18 N3 Ag1 125.0(3) . 4_565 ?
C15 N3 Ag1 117.4(3) . 4_565 ?
C19 N4 C22 117.0(4) . . ?
C19 N4 Ag1 115.1(3) . 4_565 ?
C22 N4 Ag1 127.6(3) . 4_565 ?
O3 C1 O4 120.2(4) . . ?
O3 C1 C2 120.4(4) . . ?
O4 C1 C2 119.4(4) . . ?
O3 C1 U1 60.5(2) . . ?
O4 C1 U1 59.7(2) . . ?
C2 C1 U1 179.1(3) . . ?
C7 C2 C3 119.2(4) . . ?
C7 C2 C1 120.8(4) . . ?
C3 C2 C1 120.0(4) . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 121.3(4) . . ?
C3 C4 Cl1 119.2(4) . . ?
C5 C4 Cl1 119.5(4) . . ?
C6 C5 C4 118.9(4) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C7 121.1(4) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C2 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
O6 C8 O5 119.3(4) . . ?
O6 C8 C9 120.2(3) . . ?
O5 C8 C9 120.5(4) . . ?
O6 C8 U1 59.0(2) . . ?
O5 C8 U1 60.7(2) . . ?
C9 C8 U1 173.3(3) . . ?
C10 C9 C14 120.1(4) . . ?
C10 C9 C8 119.1(4) . . ?
C14 C9 C8 120.7(4) . . ?
C11 C10 C9 118.9(4) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C12 C11 C10 121.5(4) . . ?
C12 C11 Cl2 119.2(3) . . ?
C10 C11 Cl2 119.3(3) . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 119.5(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C9 C14 C13 120.1(4) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
N2 C15 N3 124.8(4) . . ?
N2 C15 C19 118.3(3) . . ?
N3 C15 C19 116.9(3) . . ?
N2 C16 C17 122.3(4) . . ?
N2 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C16 C17 C18 117.0(4) . . ?
C16 C17 H17 121.5 . . ?
C18 C17 H17 121.5 . . ?
N3 C18 C17 121.8(4) . . ?
N3 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
N4 C19 N1 125.1(4) . . ?
N4 C19 C15 118.1(3) . . ?
N1 C19 C15 116.8(3) . . ?
N1 C20 C21 123.3(4) . . ?
N1 C20 H20 118.4 . . ?
C21 C20 H20 118.4 . . ?
C20 C21 C22 115.8(4) . . ?
C20 C21 H21 122.1 . . ?
C22 C21 H21 122.1 . . ?
N4 C22 C21 122.6(4) . . ?
N4 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
O7 C23 O8 120.4(4) . . ?
O7 C23 C24 119.0(4) . . ?
O8 C23 C24 120.5(4) . . ?
O7 C23 U1 59.7(2) . . ?
O8 C23 U1 60.9(2) . . ?
C24 C23 U1 172.1(3) . . ?
C25 C24 C29 120.5(5) . . ?
C25 C24 C23 119.9(4) . . ?
C29 C24 C23 119.6(4) . . ?
C24 C25 C26B 115.5(10) . . ?
C24 C25 C26A 122.2(10) . . ?
C24 C25 H25 125(3) . . ?
C26B C25 H25 119(4) . . ?
C26A C25 H25 112(4) . . ?
C26B C27 C28B 117.7(17) . . ?
C28A C27 C26A 120.3(11) . . ?
C26B C27 H27 124(4) . . ?
C28A C27 H27 120(4) . . ?
C28B C27 H27 118(4) . . ?
C26A C27 H27 119(4) . . ?
Cl3A Cl3A C26A 124.5(7) 3_665 . ?
C25 C26A C27 114.7(15) . . ?
C25 C26A Cl3A 122.9(13) . . ?
C27 C26A Cl3A 122.0(13) . . ?
C27 C28A C29 122.1(13) . . ?
C27 C28A H28A 118.9 . . ?
C29 C28A H28A 118.9 . . ?
C27 C26B C25 123.7(18) . . ?
C27 C26B H26B 118.2 . . ?
C25 C26B H26B 118.2 . . ?
C27 C28B C29 119(2) . . ?
C27 C28B Cl3B 125(2) . . ?
C29 C28B Cl3B 116(3) . . ?
C24 C29 C28A 118.5(8) . . ?
C24 C29 C28B 118.9(16) . . ?
C24 C29 H29 125(3) . . ?
C28A C29 H29 117(3) . . ?
C28B C29 H29 116(3) . . ?

_refine_diff_density_max         1.141
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_Cmpd5_DMB2_38_C
_database_code_depnum_ccdc_archive 'CCDC 2160092'
loop_
_audit_author_name
_audit_author_address
'Dominique Brager'
;The George Washington University
United States of America
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         
'C102 H68 Ag4 F6 N12 O16 U2, 2(C21 H12 F3 O8 U), H2 O'
_chemical_formula_sum            'C144 H94 Ag4 F12 N12 O33 U4'
_exptl_crystal_recrystallization_method hydrothermal
_chemical_melting_point          ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      106(2)
_chemical_formula_weight         4131.92

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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'

_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                   10.3400(6)
_cell_length_b                   19.0906(11)
_cell_length_c                   20.2806(12)
_cell_angle_alpha                64.177(2)
_cell_angle_beta                 75.436(2)
_cell_angle_gamma                79.015(2)
_cell_volume                     3472.7(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    106(2)
_cell_measurement_reflns_used    9859
_cell_measurement_theta_min      4.761
_cell_measurement_theta_max      54.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_F_000             1970
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.097
_exptl_absorpt_coefficient_mu    5.295
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5296
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            82793
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.044
_diffrn_reflns_theta_max         27.108
_diffrn_reflns_theta_full        25.242
_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             15291
_reflns_number_gt                13191
_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 Instrument Service vV6.2.12'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'shelXle (C.B. Huebschle, rev 958)'
_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)+(0.0159P)²+2.3514P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15291
_refine_ls_number_parameters     968
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0563
_refine_ls_wR_factor_gt          0.0537
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.004
_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 0.10664(2) 0.60165(2) 0.84796(2) 0.01598(3) Uani 1 1 d . . . . .
U2 U 0.61775(2) 0.85056(2) 0.27718(2) 0.02189(4) Uani 1 1 d . . . . .
Ag1 Ag 0.76354(2) 0.68484(2) 0.73044(2) 0.01951(6) Uani 1 1 d . . . . .
Ag2 Ag 0.48834(2) 0.64541(2) 0.76901(2) 0.01827(5) Uani 1 1 d . . . . .
F1 F 0.1980(3) 0.99285(14) 0.53217(13) 0.0563(8) Uani 1 1 d . . . . .
F2 F 0.0968(3) 0.39167(16) 0.6741(2) 0.0788(10) Uani 1 1 d . . . . .
F3 F -0.0285(3) 0.14580(14) 1.03566(14) 0.0564(7) Uani 1 1 d . . . . .
F4 F -0.0736(2) 0.82268(15) 0.50070(12) 0.0507(7) Uani 1 1 d . . . . .
F5 F 1.2071(2) 0.61022(14) 0.44057(15) 0.0529(7) Uani 1 1 d . . . . .
F6 F 0.6980(4) 1.19981(17) -0.08729(14) 0.0779(10) Uani 1 1 d . . . . .
O1 O 0.2458(2) 0.61027(13) 0.87953(12) 0.0236(5) Uani 1 1 d . . . . .
O2 O -0.0312(2) 0.59256(14) 0.81585(13) 0.0270(6) Uani 1 1 d . . . . .
O3 O 0.6271(3) 0.91940(14) 0.31254(13) 0.0326(6) Uani 1 1 d . . . . .
O4 O 0.6079(2) 0.78045(14) 0.24369(13) 0.0275(6) Uani 1 1 d . . . . .
O5 O 0.0256(2) 0.73656(13) 0.82844(12) 0.0246(5) Uani 1 1 d . . . . .
O6 O 0.1585(2) 0.71887(13) 0.73329(12) 0.0235(5) Uani 1 1 d . . . . .
O7 O 0.2498(2) 0.55535(13) 0.76610(12) 0.0278(6) Uani 1 1 d . . . . .
O8 O 0.4575(2) 0.57843(14) 0.70303(14) 0.0293(6) Uani 1 1 d . . . . .
O9 O 0.1229(2) 0.46856(13) 0.92425(12) 0.0259(6) Uani 1 1 d . . . . .
O10 O 0.0306(3) 0.39944(13) 1.04087(12) 0.0281(6) Uani 1 1 d . . . . .
O11 O 0.3815(2) 0.85378(14) 0.33565(13) 0.0325(6) Uani 1 1 d . . . . .
O12 O 0.5144(2) 0.76124(13) 0.40317(12) 0.0241(5) Uani 1 1 d . . . . .
O13 O 0.7876(2) 0.76620(14) 0.35157(13) 0.0266(6) Uani 1 1 d . . . . .
O14 O 0.8607(3) 0.84335(16) 0.23533(13) 0.0364(7) Uani 1 1 d . . . . .
O15 O 0.6866(3) 0.95103(15) 0.14885(13) 0.0323(6) Uani 1 1 d . . . . .
O16 O 0.4707(3) 0.94091(15) 0.18937(13) 0.0337(6) Uani 1 1 d . . . . .
O1W O -0.0072(16) 0.0431(7) 0.9144(8) 0.092(5) Uani 0.371(12) 1 d D U P A 1
H1W1 H 0.045(7) 0.005(3) 0.911(4) 0.138 Uiso 0.371(12) 1 d D U P A 1
H1W2 H -0.047(6) 0.055(2) 0.880(3) 0.138 Uiso 0.371(12) 1 d D U P A 1
O1WA O 0.046(4) 0.024(2) 0.944(2) 0.091(6) Uani 0.129(12) 1 d D U P A 2
H2W1 H 0.064(13) -0.001(4) 0.918(3) 0.136 Uiso 0.129(12) 1 d D U P A 2
H2W2 H -0.035(4) 0.023(8) 0.959(6) 0.136 Uiso 0.129(12) 1 d D U P A 2
N1 N 0.7800(3) 0.63349(16) 0.64986(14) 0.0205(6) Uani 1 1 d . . . . .
N2 N 0.5775(3) 0.75583(15) 0.64530(14) 0.0171(6) Uani 1 1 d . . . . .
N3 N 0.4176(3) 0.76211(15) 0.77401(14) 0.0174(6) Uani 1 1 d . . . . .
N4 N 0.7717(3) 0.80575(16) 0.72643(14) 0.0202(6) Uani 1 1 d . . . . .
N5 N 0.6882(3) 0.67669(17) 0.85090(14) 0.0207(6) Uani 1 1 d . . . . .
N6 N 0.6187(3) 0.54092(16) 0.84207(15) 0.0238(6) Uani 1 1 d . . . . .
C1 C 0.0911(3) 0.76453(19) 0.76213(18) 0.0210(7) Uani 1 1 d . . . . .
C2 C 0.0923(3) 0.8508(2) 0.71975(19) 0.0259(8) Uani 1 1 d . . . . .
C3 C 0.1443(3) 0.8818(2) 0.64340(19) 0.0288(9) Uani 1 1 d . . . . .
H3 H 0.176194 0.849286 0.617044 0.035 Uiso 1 1 calc R U . . .
C4 C 0.1473(4) 0.9620(2) 0.6078(2) 0.0380(11) Uani 1 1 d . . . . .
C5 C 0.1046(4) 1.0118(2) 0.6424(2) 0.0410(11) Uani 1 1 d . . . . .
H5 H 0.110210 1.066553 0.615470 0.049 Uiso 1 1 calc R U . . .
C6 C 0.0529(4) 0.9798(2) 0.7183(2) 0.0379(10) Uani 1 1 d . . . . .
H6 H 0.022223 1.013047 0.744021 0.045 Uiso 1 1 calc R U . . .
C7 C 0.0453(3) 0.8999(2) 0.7572(2) 0.0281(8) Uani 1 1 d . . . . .
H7 H 0.008267 0.878597 0.809053 0.034 Uiso 1 1 calc R U . . .
C8 C 0.0773(3) 0.40673(18) 0.97521(17) 0.0204(7) Uani 1 1 d . . . . .
C9 C 0.0804(3) 0.33985(19) 0.95468(18) 0.0208(7) Uani 1 1 d . . . . .
C10 C 0.0275(4) 0.2707(2) 1.00734(19) 0.0262(8) Uani 1 1 d . . . . .
H10 H -0.006502 0.263528 1.057746 0.031 Uiso 1 1 calc R U . . .
C11 C 0.0260(4) 0.2132(2) 0.9841(2) 0.0329(9) Uani 1 1 d . . . . .
C12 C 0.0744(5) 0.2194(2) 0.9130(2) 0.0430(11) Uani 1 1 d . . . . .
H12 H 0.068903 0.178729 0.899020 0.052 Uiso 1 1 calc R U . . .
C13 C 0.1322(5) 0.2872(3) 0.8618(2) 0.0529(13) Uani 1 1 d . . . . .
H13 H 0.170599 0.292413 0.812286 0.063 Uiso 1 1 calc R U . . .
C14 C 0.1343(4) 0.3473(2) 0.8821(2) 0.0394(10) Uani 1 1 d . . . . .
H14 H 0.172838 0.393883 0.846380 0.047 Uiso 1 1 calc R U . . .
C15 C 0.3521(3) 0.54804(18) 0.71860(17) 0.0184(7) Uani 1 1 d . . . . .
C16 C 0.3415(3) 0.49940(18) 0.67946(17) 0.0196(7) Uani 1 1 d . . . . .
C17 C 0.2203(4) 0.4701(2) 0.6925(2) 0.0291(8) Uani 1 1 d . . . . .
H17 H 0.143205 0.483079 0.723530 0.035 Uiso 1 1 calc R U . . .
C18 C 0.2146(5) 0.4218(2) 0.6592(3) 0.0446(11) Uani 1 1 d . . . . .
C19 C 0.3222(5) 0.4017(2) 0.6142(2) 0.0466(12) Uani 1 1 d . . . . .
H19 H 0.315445 0.366530 0.593803 0.056 Uiso 1 1 calc R U . . .
C20 C 0.4408(5) 0.4333(2) 0.5987(2) 0.0437(11) Uani 1 1 d . . . . .
H20 H 0.515642 0.421954 0.565441 0.052 Uiso 1 1 calc R U . . .
C21 C 0.4516(4) 0.4820(2) 0.63178(19) 0.0323(9) Uani 1 1 d . . . . .
H21 H 0.534004 0.503187 0.621674 0.039 Uiso 1 1 calc R U . . .
C22 C 0.8839(4) 0.7924(2) 0.2978(2) 0.0279(8) Uani 1 1 d . . . . .
C23 C 1.0246(4) 0.7628(2) 0.3070(2) 0.0320(9) Uani 1 1 d . . . . .
C24 C 1.0506(4) 0.6997(2) 0.3721(2) 0.0325(9) Uani 1 1 d . . . . .
H24 H 0.979308 0.676105 0.411554 0.039 Uiso 1 1 calc R U . . .
C25 C 1.1817(4) 0.6724(2) 0.3777(2) 0.0364(9) Uani 1 1 d . . . . .
C26 C 1.2877(4) 0.7060(3) 0.3222(3) 0.0481(11) Uani 1 1 d . . . . .
H26 H 1.377419 0.684794 0.327210 0.058 Uiso 1 1 calc R U . . .
C27 C 1.2616(4) 0.7714(3) 0.2586(2) 0.0561(14) Uani 1 1 d . . . . .
H27 H 1.333604 0.796814 0.220850 0.067 Uiso 1 1 calc R U . . .
C28 C 1.1293(4) 0.7993(3) 0.2507(2) 0.0492(12) Uani 1 1 d . . . . .
H28 H 1.110567 0.843110 0.206902 0.059 Uiso 1 1 calc R U . . .
C29 C 0.3996(3) 0.79740(19) 0.39665(18) 0.0234(8) Uani 1 1 d . . . . .
C30 C 0.2837(3) 0.77478(19) 0.46068(17) 0.0200(7) Uani 1 1 d . . . . .
C31 C 0.1569(3) 0.8108(2) 0.45004(18) 0.0257(8) Uani 1 1 d . . . . .
H31 H 0.142217 0.849565 0.402772 0.031 Uiso 1 1 calc R U . . .
C32 C 0.0532(3) 0.7887(2) 0.50987(19) 0.0263(8) Uani 1 1 d . . . . .
C33 C 0.0686(4) 0.7340(2) 0.57904(18) 0.0265(8) Uani 1 1 d . . . . .
H33 H -0.005909 0.720819 0.619330 0.032 Uiso 1 1 calc R U . . .
C34 C 0.1956(4) 0.6984(2) 0.58870(19) 0.0341(9) Uani 1 1 d . . . . .
H34 H 0.209242 0.659875 0.636279 0.041 Uiso 1 1 calc R U . . .
C35 C 0.3035(4) 0.7183(2) 0.52970(18) 0.0271(8) Uani 1 1 d . . . . .
H35 H 0.390676 0.693165 0.536603 0.033 Uiso 1 1 calc R U . . .
C36 C 0.5677(4) 0.9731(2) 0.13896(19) 0.0312(9) Uani 1 1 d . . . . .
C37 C 0.5379(5) 1.0395(2) 0.06811(19) 0.0365(10) Uani 1 1 d . . . . .
C38 C 0.6366(5) 1.0880(2) 0.0209(2) 0.0414(11) Uani 1 1 d . . . . .
H38 H 0.723441 1.079432 0.032391 0.050 Uiso 1 1 calc R U . . .
C39 C 0.6055(6) 1.1497(3) -0.0437(2) 0.0548(14) Uani 1 1 d . . . . .
C40 C 0.4819(6) 1.1619(3) -0.0626(2) 0.0598(16) Uani 1 1 d . . . . .
H40 H 0.463998 1.204061 -0.107595 0.072 Uiso 1 1 calc R U . . .
C41 C 0.3843(6) 1.1129(3) -0.0163(2) 0.0555(14) Uani 1 1 d . . . . .
H41 H 0.299197 1.120337 -0.029400 0.067 Uiso 1 1 calc R U . . .
C42 C 0.4120(5) 1.0521(3) 0.0502(2) 0.0443(11) Uani 1 1 d . . . . .
H42 H 0.344153 1.019121 0.083446 0.053 Uiso 1 1 calc R U . . .
C43 C 0.6336(4) 0.4753(2) 0.8305(2) 0.0297(8) Uani 1 1 d . . . . .
H43 H 0.599740 0.477283 0.790213 0.036 Uiso 1 1 calc R U . . .
C44 C 0.6950(4) 0.4056(2) 0.8737(2) 0.0402(11) Uani 1 1 d . . . . .
H44 H 0.704781 0.360811 0.863173 0.048 Uiso 1 1 calc R U . . .
C45 C 0.7424(4) 0.4024(2) 0.9332(2) 0.0448(12) Uani 1 1 d . . . . .
H45 H 0.783052 0.354685 0.965147 0.054 Uiso 1 1 calc R U . . .
C46 C 0.7301(4) 0.4684(2) 0.9455(2) 0.0400(11) Uani 1 1 d . . . . .
H46 H 0.764130 0.467406 0.985345 0.048 Uiso 1 1 calc R U . . .
C47 C 0.6674(3) 0.5373(2) 0.89918(18) 0.0262(8) Uani 1 1 d . . . . .
C48 C 0.6567(3) 0.6106(2) 0.91080(18) 0.0253(8) Uani 1 1 d . . . . .
C49 C 0.6184(4) 0.6092(3) 0.9825(2) 0.0353(10) Uani 1 1 d . . . . .
H49 H 0.594151 0.562315 1.024388 0.042 Uiso 1 1 calc R U . . .
C50 C 0.6163(4) 0.6762(3) 0.9913(2) 0.0413(11) Uani 1 1 d . . . . .
H50 H 0.591303 0.676132 1.039733 0.050 Uiso 1 1 calc R U . . .
C51 C 0.6505(4) 0.7440(3) 0.9301(2) 0.0341(9) Uani 1 1 d . . . . .
H51 H 0.650327 0.790852 0.935847 0.041 Uiso 1 1 calc R U . . .
C52 C 0.6856(3) 0.7429(2) 0.85912(18) 0.0247(8) Uani 1 1 d . . . . .
C53 C 0.7181(3) 0.8151(2) 0.79048(18) 0.0216(7) Uani 1 1 d . . . . .
C54 C 0.6904(3) 0.8890(2) 0.7913(2) 0.0276(8) Uani 1 1 d . . . . .
H54 H 0.653633 0.894590 0.836863 0.033 Uiso 1 1 calc R U . . .
C55 C 0.7169(4) 0.9542(2) 0.7254(2) 0.0308(8) Uani 1 1 d . . . . .
H55 H 0.698583 1.004990 0.725262 0.037 Uiso 1 1 calc R U . . .
C56 C 0.7705(3) 0.9449(2) 0.6597(2) 0.0273(8) Uani 1 1 d . . . . .
H56 H 0.788991 0.988778 0.613533 0.033 Uiso 1 1 calc R U . . .
C57 C 0.7962(3) 0.8699(2) 0.66317(19) 0.0248(8) Uani 1 1 d . . . . .
H57 H 0.833542 0.863355 0.618150 0.030 Uiso 1 1 calc R U . . .
C58 C 0.8493(3) 0.5638(2) 0.65850(19) 0.0253(8) Uani 1 1 d . . . . .
H58 H 0.892703 0.537106 0.700122 0.030 Uiso 1 1 calc R U . . .
C59 C 0.8604(4) 0.5292(2) 0.61001(19) 0.0283(8) Uani 1 1 d . . . . .
H59 H 0.910244 0.479871 0.618015 0.034 Uiso 1 1 calc R U . . .
C60 C 0.7969(4) 0.5681(2) 0.54908(19) 0.0289(8) Uani 1 1 d . . . . .
H60 H 0.803053 0.545732 0.514604 0.035 Uiso 1 1 calc R U . . .
C61 C 0.7246(4) 0.6397(2) 0.53914(18) 0.0249(8) Uani 1 1 d . . . . .
H61 H 0.680754 0.667222 0.497750 0.030 Uiso 1 1 calc R U . . .
C62 C 0.7172(3) 0.67079(18) 0.59088(16) 0.0172(7) Uani 1 1 d . . . . .
C63 C 0.6375(3) 0.74731(18) 0.58223(17) 0.0175(7) Uani 1 1 d . . . . .
C64 C 0.6286(3) 0.80624(19) 0.51174(17) 0.0224(7) Uani 1 1 d . . . . .
H64 H 0.673445 0.799028 0.467808 0.027 Uiso 1 1 calc R U . . .
C65 C 0.5528(3) 0.87539(19) 0.50762(18) 0.0239(8) Uani 1 1 d . . . . .
H65 H 0.543505 0.916372 0.460432 0.029 Uiso 1 1 calc R U . . .
C66 C 0.4903(3) 0.88473(19) 0.57267(18) 0.0217(7) Uani 1 1 d . . . . .
H66 H 0.438444 0.932198 0.570485 0.026 Uiso 1 1 calc R U . . .
C67 C 0.5045(3) 0.82366(18) 0.64127(17) 0.0171(7) Uani 1 1 d . . . . .
C68 C 0.4402(3) 0.82965(18) 0.71365(17) 0.0158(6) Uani 1 1 d . . . . .
C69 C 0.4063(3) 0.90117(19) 0.71853(18) 0.0191(7) Uani 1 1 d . . . . .
H69 H 0.424277 0.948113 0.675346 0.023 Uiso 1 1 calc R U . . .
C70 C 0.3460(3) 0.9040(2) 0.78677(18) 0.0230(7) Uani 1 1 d . . . . .
H70 H 0.320809 0.952746 0.790822 0.028 Uiso 1 1 calc R U . . .
C71 C 0.3234(3) 0.8347(2) 0.84866(19) 0.0236(7) Uani 1 1 d . . . . .
H71 H 0.282663 0.834573 0.896226 0.028 Uiso 1 1 calc R U . . .
C72 C 0.3611(3) 0.7656(2) 0.83989(17) 0.0206(7) Uani 1 1 d . . . . .
H72 H 0.346495 0.717994 0.882705 0.025 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 1.773(2) . ?
U1 O1 1.776(2) . ?
U1 O7 2.296(2) . ?
U1 O9 2.328(2) . ?
U1 O10 2.337(2) 2_567 ?
U1 O5 2.439(2) . ?
U1 O6 2.449(2) . ?
U2 O4 1.773(2) . ?
U2 O3 1.776(3) . ?
U2 O11 2.435(2) . ?
U2 O14 2.438(3) . ?
U2 O13 2.469(2) . ?
U2 O12 2.470(2) . ?
U2 O16 2.479(3) . ?
U2 O15 2.490(2) . ?
Ag1 N1 2.203(3) . ?
Ag1 N4 2.291(3) . ?
Ag1 N5 2.315(3) . ?
Ag1 Ag2 2.9085(4) . ?
Ag2 N3 2.247(3) . ?
Ag2 O8 2.321(2) . ?
Ag2 N6 2.323(3) . ?
Ag2 N2 2.561(3) . ?
F1 C4 1.378(4) . ?
F2 C18 1.355(5) . ?
F3 C11 1.369(4) . ?
F4 C32 1.367(4) . ?
F5 C25 1.354(5) . ?
F6 C39 1.341(6) . ?
O5 C1 1.267(4) . ?
O6 C1 1.263(4) . ?
O7 C15 1.271(4) . ?
O8 C15 1.238(4) . ?
O9 C8 1.260(4) . ?
O10 C8 1.252(4) . ?
O11 C29 1.266(4) . ?
O12 C29 1.262(4) . ?
O13 C22 1.265(4) . ?
O14 C22 1.264(4) . ?
O15 C36 1.258(5) . ?
O16 C36 1.265(5) . ?
O1W H1W1 0.83(2) . ?
O1W H1W2 0.83(2) . ?
O1WA H2W1 0.82(2) . ?
O1WA H2W2 0.82(2) . ?
N1 C58 1.346(4) . ?
N1 C62 1.354(4) . ?
N2 C63 1.338(4) . ?
N2 C67 1.349(4) . ?
N3 C72 1.342(4) . ?
N3 C68 1.346(4) . ?
N4 C57 1.340(4) . ?
N4 C53 1.352(4) . ?
N5 C52 1.339(5) . ?
N5 C48 1.340(4) . ?
N6 C47 1.345(4) . ?
N6 C43 1.347(5) . ?
C1 C2 1.491(5) . ?
C2 C3 1.393(5) . ?
C2 C7 1.396(5) . ?
C3 C4 1.382(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(6) . ?
C5 C6 1.386(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.499(5) . ?
C9 C14 1.389(5) . ?
C9 C10 1.391(5) . ?
C10 C11 1.376(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.361(5) . ?
C12 C13 1.387(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.493(5) . ?
C16 C21 1.387(5) . ?
C16 C17 1.387(5) . ?
C17 C18 1.375(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.359(6) . ?
C19 C20 1.375(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.395(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.484(5) . ?
C23 C24 1.391(5) . ?
C23 C28 1.391(5) . ?
C24 C25 1.371(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(6) . ?
C26 C27 1.393(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.495(4) . ?
C30 C31 1.381(5) . ?
C30 C35 1.382(4) . ?
C31 C32 1.368(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.362(5) . ?
C33 C34 1.378(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(5) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.501(5) . ?
C37 C38 1.383(6) . ?
C37 C42 1.389(6) . ?
C38 C39 1.389(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.375(8) . ?
C40 C41 1.376(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.398(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.372(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.366(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.392(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.498(5) . ?
C48 C49 1.397(5) . ?
C49 C50 1.362(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.377(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.402(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.490(5) . ?
C53 C54 1.392(5) . ?
C54 C55 1.380(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.384(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.378(5) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.377(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.390(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.384(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.394(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.495(4) . ?
C63 C64 1.394(4) . ?
C64 C65 1.381(5) . ?
C64 H64 0.9500 . ?
C65 C66 1.386(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.393(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.495(4) . ?
C68 C69 1.384(4) . ?
C69 C70 1.388(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.381(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.376(5) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?

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 179.39(11) . . ?
O2 U1 O7 89.36(10) . . ?
O1 U1 O7 90.03(10) . . ?
O2 U1 O9 91.39(10) . . ?
O1 U1 O9 88.44(10) . . ?
O7 U1 O9 80.00(8) . . ?
O2 U1 O10 91.79(10) . 2_567 ?
O1 U1 O10 88.76(10) . 2_567 ?
O7 U1 O10 159.15(8) . 2_567 ?
O9 U1 O10 79.16(8) . 2_567 ?
O2 U1 O5 91.17(10) . . ?
O1 U1 O5 89.26(9) . . ?
O7 U1 O5 128.68(8) . . ?
O9 U1 O5 151.24(8) . . ?
O10 U1 O5 72.12(8) 2_567 . ?
O2 U1 O6 89.69(9) . . ?
O1 U1 O6 90.22(9) . . ?
O7 U1 O6 75.54(8) . . ?
O9 U1 O6 155.50(8) . . ?
O10 U1 O6 125.28(8) 2_567 . ?
O5 U1 O6 53.15(8) . . ?
O4 U2 O3 178.89(11) . . ?
O4 U2 O11 94.50(10) . . ?
O3 U2 O11 85.08(11) . . ?
O4 U2 O14 90.07(10) . . ?
O3 U2 O14 90.23(11) . . ?
O11 U2 O14 172.15(8) . . ?
O4 U2 O13 92.72(10) . . ?
O3 U2 O13 86.61(10) . . ?
O11 U2 O13 120.23(8) . . ?
O14 U2 O13 53.04(8) . . ?
O4 U2 O12 88.78(10) . . ?
O3 U2 O12 90.14(9) . . ?
O11 U2 O12 53.05(7) . . ?
O14 U2 O12 120.82(8) . . ?
O13 U2 O12 67.92(7) . . ?
O4 U2 O16 86.82(10) . . ?
O3 U2 O16 93.96(10) . . ?
O11 U2 O16 66.85(8) . . ?
O14 U2 O16 119.88(8) . . ?
O13 U2 O16 172.91(8) . . ?
O12 U2 O16 119.12(8) . . ?
O4 U2 O15 92.55(10) . . ?
O3 U2 O15 88.56(10) . . ?
O11 U2 O15 118.16(8) . . ?
O14 U2 O15 67.90(9) . . ?
O13 U2 O15 120.66(8) . . ?
O12 U2 O15 171.21(8) . . ?
O16 U2 O15 52.34(9) . . ?
N1 Ag1 N4 137.20(9) . . ?
N1 Ag1 N5 148.34(10) . . ?
N4 Ag1 N5 72.88(10) . . ?
N1 Ag1 Ag2 82.05(7) . . ?
N4 Ag1 Ag2 111.26(7) . . ?
N5 Ag1 Ag2 75.50(7) . . ?
N3 Ag2 O8 137.17(9) . . ?
N3 Ag2 N6 129.48(10) . . ?
O8 Ag2 N6 93.24(10) . . ?
N3 Ag2 N2 69.56(9) . . ?
O8 Ag2 N2 89.28(8) . . ?
N6 Ag2 N2 125.51(9) . . ?
N3 Ag2 Ag1 89.04(7) . . ?
O8 Ag2 Ag1 111.38(6) . . ?
N6 Ag2 Ag1 70.57(7) . . ?
N2 Ag2 Ag1 58.16(6) . . ?
C1 O5 U1 93.8(2) . . ?
C1 O6 U1 93.38(18) . . ?
C15 O7 U1 160.0(2) . . ?
C15 O8 Ag2 120.8(2) . . ?
C8 O9 U1 153.7(2) . . ?
C8 O10 U1 165.6(2) . 2_567 ?
C29 O11 U2 94.1(2) . . ?
C29 O12 U2 92.54(19) . . ?
C22 O13 U2 92.7(2) . . ?
C22 O14 U2 94.1(2) . . ?
C36 O15 U2 93.4(2) . . ?
C36 O16 U2 93.7(2) . . ?
H1W1 O1W H1W2 102(3) . . ?
H2W1 O1WA H2W2 104(3) . . ?
C58 N1 C62 118.1(3) . . ?
C58 N1 Ag1 121.5(2) . . ?
C62 N1 Ag1 120.4(2) . . ?
C63 N2 C67 119.3(3) . . ?
C63 N2 Ag2 125.2(2) . . ?
C67 N2 Ag2 109.10(19) . . ?
C72 N3 C68 118.2(3) . . ?
C72 N3 Ag2 119.7(2) . . ?
C68 N3 Ag2 121.9(2) . . ?
C57 N4 C53 118.1(3) . . ?
C57 N4 Ag1 124.0(2) . . ?
C53 N4 Ag1 116.0(2) . . ?
C52 N5 C48 120.1(3) . . ?
C52 N5 Ag1 115.4(2) . . ?
C48 N5 Ag1 124.4(2) . . ?
C47 N6 C43 117.6(3) . . ?
C47 N6 Ag2 126.4(2) . . ?
C43 N6 Ag2 115.6(2) . . ?
O6 C1 O5 119.6(3) . . ?
O6 C1 C2 120.4(3) . . ?
O5 C1 C2 119.9(3) . . ?
O6 C1 U1 60.08(16) . . ?
O5 C1 U1 59.61(17) . . ?
C2 C1 U1 175.1(2) . . ?
C3 C2 C7 120.5(3) . . ?
C3 C2 C1 119.7(3) . . ?
C7 C2 C1 119.8(3) . . ?
C4 C3 C2 117.0(4) . . ?
C4 C3 H3 121.5 . . ?
C2 C3 H3 121.5 . . ?
C5 C4 F1 118.5(3) . . ?
C5 C4 C3 124.5(4) . . ?
F1 C4 C3 117.1(4) . . ?
C4 C5 C6 117.6(4) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C5 C6 C7 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 119.7(4) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
O10 C8 O9 123.0(3) . . ?
O10 C8 C9 119.7(3) . . ?
O9 C8 C9 117.3(3) . . ?
C14 C9 C10 119.7(3) . . ?
C14 C9 C8 119.8(3) . . ?
C10 C9 C8 120.5(3) . . ?
C11 C10 C9 117.8(3) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C12 C11 F3 118.2(4) . . ?
C12 C11 C10 124.0(4) . . ?
F3 C11 C10 117.7(3) . . ?
C11 C12 C13 117.6(4) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 H12 121.2 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C9 120.2(4) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
O8 C15 O7 124.5(3) . . ?
O8 C15 C16 118.9(3) . . ?
O7 C15 C16 116.5(3) . . ?
C21 C16 C17 119.9(3) . . ?
C21 C16 C15 120.8(3) . . ?
C17 C16 C15 119.2(3) . . ?
C18 C17 C16 118.4(4) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
F2 C18 C19 119.3(4) . . ?
F2 C18 C17 117.8(4) . . ?
C19 C18 C17 122.9(4) . . ?
C18 C19 C20 118.8(4) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C19 C20 C21 120.2(4) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 119.7(4) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
O14 C22 O13 120.1(3) . . ?
O14 C22 C23 119.5(3) . . ?
O13 C22 C23 120.4(3) . . ?
O14 C22 U2 59.36(18) . . ?
O13 C22 U2 60.73(18) . . ?
C23 C22 U2 178.9(3) . . ?
C24 C23 C28 120.7(4) . . ?
C24 C23 C22 119.9(3) . . ?
C28 C23 C22 119.4(4) . . ?
C25 C24 C23 118.3(4) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
F5 C25 C24 118.3(4) . . ?
F5 C25 C26 119.2(4) . . ?
C24 C25 C26 122.5(4) . . ?
C25 C26 C27 119.1(4) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C28 119.6(4) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 119.8(4) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
O12 C29 O11 120.2(3) . . ?
O12 C29 C30 120.6(3) . . ?
O11 C29 C30 119.2(3) . . ?
O12 C29 U2 60.95(17) . . ?
O11 C29 U2 59.34(17) . . ?
C30 C29 U2 175.7(2) . . ?
C31 C30 C35 120.5(3) . . ?
C31 C30 C29 119.3(3) . . ?
C35 C30 C29 120.2(3) . . ?
C32 C31 C30 117.7(3) . . ?
C32 C31 H31 121.1 . . ?
C30 C31 H31 121.1 . . ?
C33 C32 F4 117.3(3) . . ?
C33 C32 C31 123.7(3) . . ?
F4 C32 C31 119.0(3) . . ?
C32 C33 C34 117.9(3) . . ?
C32 C33 H33 121.1 . . ?
C34 C33 H33 121.1 . . ?
C33 C34 C35 120.6(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C30 C35 C34 119.6(3) . . ?
C30 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
O15 C36 O16 120.5(3) . . ?
O15 C36 C37 120.7(4) . . ?
O16 C36 C37 118.8(4) . . ?
O15 C36 U2 60.49(18) . . ?
O16 C36 U2 60.01(19) . . ?
C37 C36 U2 177.6(3) . . ?
C38 C37 C42 120.3(4) . . ?
C38 C37 C36 119.6(4) . . ?
C42 C37 C36 120.1(4) . . ?
C37 C38 C39 118.3(5) . . ?
C37 C38 H38 120.9 . . ?
C39 C38 H38 120.9 . . ?
F6 C39 C40 119.5(4) . . ?
F6 C39 C38 118.5(5) . . ?
C40 C39 C38 121.9(5) . . ?
C39 C40 C41 119.8(4) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C40 C41 C42 119.2(5) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C37 C42 C41 120.4(5) . . ?
C37 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
N6 C43 C44 123.6(4) . . ?
N6 C43 H43 118.2 . . ?
C44 C43 H43 118.2 . . ?
C43 C44 C45 118.1(4) . . ?
C43 C44 H44 120.9 . . ?
C45 C44 H44 120.9 . . ?
C46 C45 C44 119.4(4) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 C47 119.4(4) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
N6 C47 C46 121.9(4) . . ?
N6 C47 C48 118.2(3) . . ?
C46 C47 C48 119.9(3) . . ?
N5 C48 C49 121.3(4) . . ?
N5 C48 C47 118.1(3) . . ?
C49 C48 C47 120.5(3) . . ?
C50 C49 C48 118.9(4) . . ?
C50 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
C49 C50 C51 120.0(4) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 C52 118.9(4) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 H51 120.5 . . ?
N5 C52 C51 120.7(3) . . ?
N5 C52 C53 117.9(3) . . ?
C51 C52 C53 121.4(3) . . ?
N4 C53 C54 121.3(3) . . ?
N4 C53 C52 116.7(3) . . ?
C54 C53 C52 121.9(3) . . ?
C55 C54 C53 119.5(3) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C54 C55 C56 119.3(3) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C57 C56 C55 118.0(3) . . ?
C57 C56 H56 121.0 . . ?
C55 C56 H56 121.0 . . ?
N4 C57 C56 123.8(3) . . ?
N4 C57 H57 118.1 . . ?
C56 C57 H57 118.1 . . ?
N1 C58 C59 123.3(3) . . ?
N1 C58 H58 118.4 . . ?
C59 C58 H58 118.4 . . ?
C58 C59 C60 118.5(3) . . ?
C58 C59 H59 120.8 . . ?
C60 C59 H59 120.8 . . ?
C61 C60 C59 119.4(3) . . ?
C61 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
C60 C61 C62 118.9(3) . . ?
C60 C61 H61 120.6 . . ?
C62 C61 H61 120.6 . . ?
N1 C62 C61 122.0(3) . . ?
N1 C62 C63 118.1(3) . . ?
C61 C62 C63 119.9(3) . . ?
N2 C63 C64 122.6(3) . . ?
N2 C63 C62 116.4(3) . . ?
C64 C63 C62 121.0(3) . . ?
C65 C64 C63 118.1(3) . . ?
C65 C64 H64 121.0 . . ?
C63 C64 H64 121.0 . . ?
C64 C65 C66 119.7(3) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C65 C66 C67 119.2(3) . . ?
C65 C66 H66 120.4 . . ?
C67 C66 H66 120.4 . . ?
N2 C67 C66 121.1(3) . . ?
N2 C67 C68 116.8(3) . . ?
C66 C67 C68 122.1(3) . . ?
N3 C68 C69 121.5(3) . . ?
N3 C68 C67 116.8(3) . . ?
C69 C68 C67 121.7(3) . . ?
C68 C69 C70 119.7(3) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
C71 C70 C69 118.6(3) . . ?
C71 C70 H70 120.7 . . ?
C69 C70 H70 120.7 . . ?
C72 C71 C70 118.5(3) . . ?
C72 C71 H71 120.7 . . ?
C70 C71 H71 120.7 . . ?
N3 C72 C71 123.4(3) . . ?
N3 C72 H72 118.3 . . ?
C71 C72 H72 118.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O6 C1 O5 -3.4(3) . . . . ?
U1 O6 C1 C2 174.3(3) . . . . ?
U1 O5 C1 O6 3.4(3) . . . . ?
U1 O5 C1 C2 -174.3(3) . . . . ?
O6 C1 C2 C3 13.3(5) . . . . ?
O5 C1 C2 C3 -168.9(3) . . . . ?
O6 C1 C2 C7 -164.6(3) . . . . ?
O5 C1 C2 C7 13.1(5) . . . . ?
C7 C2 C3 C4 0.4(5) . . . . ?
C1 C2 C3 C4 -177.6(3) . . . . ?
C2 C3 C4 C5 0.8(6) . . . . ?
C2 C3 C4 F1 -179.7(3) . . . . ?
F1 C4 C5 C6 179.4(3) . . . . ?
C3 C4 C5 C6 -1.0(6) . . . . ?
C4 C5 C6 C7 0.1(6) . . . . ?
C5 C6 C7 C2 1.0(6) . . . . ?
C3 C2 C7 C6 -1.3(5) . . . . ?
C1 C2 C7 C6 176.7(3) . . . . ?
U1 O10 C8 O9 89.0(10) 2_567 . . . ?
U1 O10 C8 C9 -91.1(9) 2_567 . . . ?
U1 O9 C8 O10 -59.0(7) . . . . ?
U1 O9 C8 C9 121.1(5) . . . . ?
O10 C8 C9 C14 -178.8(4) . . . . ?
O9 C8 C9 C14 1.1(5) . . . . ?
O10 C8 C9 C10 2.3(5) . . . . ?
O9 C8 C9 C10 -177.8(3) . . . . ?
C14 C9 C10 C11 -2.7(5) . . . . ?
C8 C9 C10 C11 176.2(3) . . . . ?
C9 C10 C11 C12 0.8(6) . . . . ?
C9 C10 C11 F3 -178.7(3) . . . . ?
F3 C11 C12 C13 -178.5(4) . . . . ?
C10 C11 C12 C13 1.9(7) . . . . ?
C11 C12 C13 C14 -2.8(7) . . . . ?
C12 C13 C14 C9 1.0(7) . . . . ?
C10 C9 C14 C13 1.8(6) . . . . ?
C8 C9 C14 C13 -177.1(4) . . . . ?
Ag2 O8 C15 O7 5.8(4) . . . . ?
Ag2 O8 C15 C16 -174.5(2) . . . . ?
U1 O7 C15 O8 12.5(8) . . . . ?
U1 O7 C15 C16 -167.2(5) . . . . ?
O8 C15 C16 C21 6.2(5) . . . . ?
O7 C15 C16 C21 -174.1(3) . . . . ?
O8 C15 C16 C17 -175.1(3) . . . . ?
O7 C15 C16 C17 4.6(4) . . . . ?
C21 C16 C17 C18 2.3(5) . . . . ?
C15 C16 C17 C18 -176.3(3) . . . . ?
C16 C17 C18 F2 178.1(3) . . . . ?
C16 C17 C18 C19 -0.2(6) . . . . ?
F2 C18 C19 C20 179.2(4) . . . . ?
C17 C18 C19 C20 -2.5(6) . . . . ?
C18 C19 C20 C21 3.1(6) . . . . ?
C17 C16 C21 C20 -1.8(5) . . . . ?
C15 C16 C21 C20 176.9(3) . . . . ?
C19 C20 C21 C16 -1.0(6) . . . . ?
U2 O14 C22 O13 1.0(4) . . . . ?
U2 O14 C22 C23 179.8(3) . . . . ?
U2 O13 C22 O14 -0.9(4) . . . . ?
U2 O13 C22 C23 -179.8(3) . . . . ?
O14 C22 C23 C24 -171.5(3) . . . . ?
O13 C22 C23 C24 7.4(5) . . . . ?
O14 C22 C23 C28 9.4(6) . . . . ?
O13 C22 C23 C28 -171.7(4) . . . . ?
C28 C23 C24 C25 -2.8(6) . . . . ?
C22 C23 C24 C25 178.1(3) . . . . ?
C23 C24 C25 F5 -179.0(3) . . . . ?
C23 C24 C25 C26 1.2(6) . . . . ?
F5 C25 C26 C27 -178.1(4) . . . . ?
C24 C25 C26 C27 1.8(7) . . . . ?
C25 C26 C27 C28 -3.1(7) . . . . ?
C24 C23 C28 C27 1.5(7) . . . . ?
C22 C23 C28 C27 -179.4(4) . . . . ?
C26 C27 C28 C23 1.5(7) . . . . ?
U2 O12 C29 O11 4.2(4) . . . . ?
U2 O12 C29 C30 -175.4(3) . . . . ?
U2 O11 C29 O12 -4.3(4) . . . . ?
U2 O11 C29 C30 175.3(3) . . . . ?
O12 C29 C30 C31 -174.4(3) . . . . ?
O11 C29 C30 C31 6.1(5) . . . . ?
O12 C29 C30 C35 5.5(5) . . . . ?
O11 C29 C30 C35 -174.1(3) . . . . ?
C35 C30 C31 C32 0.2(5) . . . . ?
C29 C30 C31 C32 -179.9(3) . . . . ?
C30 C31 C32 C33 0.6(6) . . . . ?
C30 C31 C32 F4 -179.2(3) . . . . ?
F4 C32 C33 C34 179.0(4) . . . . ?
C31 C32 C33 C34 -0.9(6) . . . . ?
C32 C33 C34 C35 0.3(6) . . . . ?
C31 C30 C35 C34 -0.8(6) . . . . ?
C29 C30 C35 C34 179.4(3) . . . . ?
C33 C34 C35 C30 0.6(6) . . . . ?
U2 O15 C36 O16 -0.8(4) . . . . ?
U2 O15 C36 C37 177.6(3) . . . . ?
U2 O16 C36 O15 0.8(4) . . . . ?
U2 O16 C36 C37 -177.6(3) . . . . ?
O15 C36 C37 C38 -14.7(5) . . . . ?
O16 C36 C37 C38 163.7(3) . . . . ?
O15 C36 C37 C42 165.4(3) . . . . ?
O16 C36 C37 C42 -16.2(5) . . . . ?
C42 C37 C38 C39 0.9(6) . . . . ?
C36 C37 C38 C39 -179.0(3) . . . . ?
C37 C38 C39 F6 175.9(4) . . . . ?
C37 C38 C39 C40 -2.1(6) . . . . ?
F6 C39 C40 C41 -176.9(4) . . . . ?
C38 C39 C40 C41 1.0(7) . . . . ?
C39 C40 C41 C42 1.1(6) . . . . ?
C38 C37 C42 C41 1.3(6) . . . . ?
C36 C37 C42 C41 -178.8(3) . . . . ?
C40 C41 C42 C37 -2.3(6) . . . . ?
C47 N6 C43 C44 0.2(5) . . . . ?
Ag2 N6 C43 C44 -172.9(3) . . . . ?
N6 C43 C44 C45 1.0(6) . . . . ?
C43 C44 C45 C46 -1.9(6) . . . . ?
C44 C45 C46 C47 1.5(6) . . . . ?
C43 N6 C47 C46 -0.5(5) . . . . ?
Ag2 N6 C47 C46 171.7(3) . . . . ?
C43 N6 C47 C48 177.5(3) . . . . ?
Ag2 N6 C47 C48 -10.3(4) . . . . ?
C45 C46 C47 N6 -0.3(5) . . . . ?
C45 C46 C47 C48 -178.3(3) . . . . ?
C52 N5 C48 C49 1.2(5) . . . . ?
Ag1 N5 C48 C49 176.7(2) . . . . ?
C52 N5 C48 C47 -177.2(3) . . . . ?
Ag1 N5 C48 C47 -1.6(4) . . . . ?
N6 C47 C48 N5 -44.4(4) . . . . ?
C46 C47 C48 N5 133.7(3) . . . . ?
N6 C47 C48 C49 137.3(3) . . . . ?
C46 C47 C48 C49 -44.6(5) . . . . ?
N5 C48 C49 C50 -1.6(5) . . . . ?
C47 C48 C49 C50 176.7(3) . . . . ?
C48 C49 C50 C51 0.6(6) . . . . ?
C49 C50 C51 C52 0.7(6) . . . . ?
C48 N5 C52 C51 0.2(5) . . . . ?
Ag1 N5 C52 C51 -175.7(3) . . . . ?
C48 N5 C52 C53 -178.5(3) . . . . ?
Ag1 N5 C52 C53 5.6(4) . . . . ?
C50 C51 C52 N5 -1.2(5) . . . . ?
C50 C51 C52 C53 177.5(3) . . . . ?
C57 N4 C53 C54 -0.8(5) . . . . ?
Ag1 N4 C53 C54 -165.9(2) . . . . ?
C57 N4 C53 C52 177.0(3) . . . . ?
Ag1 N4 C53 C52 11.8(4) . . . . ?
N5 C52 C53 N4 -11.9(4) . . . . ?
C51 C52 C53 N4 169.5(3) . . . . ?
N5 C52 C53 C54 165.9(3) . . . . ?
C51 C52 C53 C54 -12.8(5) . . . . ?
N4 C53 C54 C55 0.6(5) . . . . ?
C52 C53 C54 C55 -177.0(3) . . . . ?
C53 C54 C55 C56 0.0(5) . . . . ?
C54 C55 C56 C57 -0.5(5) . . . . ?
C53 N4 C57 C56 0.3(5) . . . . ?
Ag1 N4 C57 C56 164.1(3) . . . . ?
C55 C56 C57 N4 0.4(5) . . . . ?
C62 N1 C58 C59 0.7(5) . . . . ?
Ag1 N1 C58 C59 179.0(3) . . . . ?
N1 C58 C59 C60 0.0(6) . . . . ?
C58 C59 C60 C61 -0.2(5) . . . . ?
C59 C60 C61 C62 -0.2(5) . . . . ?
C58 N1 C62 C61 -1.1(5) . . . . ?
Ag1 N1 C62 C61 -179.5(2) . . . . ?
C58 N1 C62 C63 178.5(3) . . . . ?
Ag1 N1 C62 C63 0.2(4) . . . . ?
C60 C61 C62 N1 0.9(5) . . . . ?
C60 C61 C62 C63 -178.8(3) . . . . ?
C67 N2 C63 C64 0.5(5) . . . . ?
Ag2 N2 C63 C64 149.2(3) . . . . ?
C67 N2 C63 C62 179.7(3) . . . . ?
Ag2 N2 C63 C62 -31.6(4) . . . . ?
N1 C62 C63 N2 -32.6(4) . . . . ?
C61 C62 C63 N2 147.1(3) . . . . ?
N1 C62 C63 C64 146.7(3) . . . . ?
C61 C62 C63 C64 -33.6(5) . . . . ?
N2 C63 C64 C65 -1.1(5) . . . . ?
C62 C63 C64 C65 179.7(3) . . . . ?
C63 C64 C65 C66 1.1(5) . . . . ?
C64 C65 C66 C67 -0.5(5) . . . . ?
C63 N2 C67 C66 0.2(5) . . . . ?
Ag2 N2 C67 C66 -153.1(3) . . . . ?
C63 N2 C67 C68 -179.9(3) . . . . ?
Ag2 N2 C67 C68 26.8(3) . . . . ?
C65 C66 C67 N2 -0.2(5) . . . . ?
C65 C66 C67 C68 179.9(3) . . . . ?
C72 N3 C68 C69 -0.2(5) . . . . ?
Ag2 N3 C68 C69 -174.5(2) . . . . ?
C72 N3 C68 C67 179.4(3) . . . . ?
Ag2 N3 C68 C67 5.1(4) . . . . ?
N2 C67 C68 N3 -23.6(4) . . . . ?
C66 C67 C68 N3 156.3(3) . . . . ?
N2 C67 C68 C69 156.0(3) . . . . ?
C66 C67 C68 C69 -24.0(5) . . . . ?
N3 C68 C69 C70 -0.8(5) . . . . ?
C67 C68 C69 C70 179.6(3) . . . . ?
C68 C69 C70 C71 1.1(5) . . . . ?
C69 C70 C71 C72 -0.3(5) . . . . ?
C68 N3 C72 C71 1.1(5) . . . . ?
Ag2 N3 C72 C71 175.5(3) . . . . ?
C70 C71 C72 N3 -0.8(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W^a H1W1^a F3 0.83(2) 2.63(7) 3.265(13) 135(8) 2_557 yes
O1WA^b H2W1^b F3 0.82(2) 2.57(7) 3.12(4) 125(7) 2_557 yes
C5 H5 F4 0.95 2.44 3.256(4) 143.5 2_576 yes
C10 H10 O5 0.95 2.27 3.181(4) 161.4 2_567 yes
C19 H19 O13 0.95 2.60 3.332(5) 133.8 2_666 yes
C43 H43 O8 0.95 2.50 3.232(4) 133.4 . yes
C46 H46 O1 0.95 2.47 3.250(4) 139.5 2_667 yes
C59 H59 F2 0.95 2.46 3.277(4) 144.2 1_655 yes
C64 H64 O13 0.95 2.64 3.583(4) 174.5 . yes
C69 H69 O3 0.95 2.59 3.167(4) 119.5 2_676 yes
C72 H72 O1 0.95 2.51 3.107(4) 121.2 . yes

_refine_diff_density_max         0.955
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.109

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# 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_Cmpd10_DMB2_55_E
_database_code_depnum_ccdc_archive 'CCDC 2160097'
loop_
_audit_author_name
_audit_author_address
'Dominique Brager'
;The George Washington University
United States of America
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '2(C8 H6 Ag N4), C14 H8 F2 N O9 U, N O3, H2 O'
_chemical_formula_sum            'C30 H22 Ag2 F2 N10 O13 U'
_chemical_melting_point          ?

_exptl_crystal_description       'rectangular blocks'
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1222.35

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
_chemical_absolute_configuration ?

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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                   17.6419(10)
_cell_length_b                   33.4658(19)
_cell_length_c                   12.2346(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7223.3(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9635
_cell_measurement_theta_min      5.453
_cell_measurement_theta_max      54.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.248
_exptl_crystal_F_000             4640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.378
_exptl_crystal_size_min          0.199
_exptl_absorpt_coefficient_mu    5.637
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3551
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            123734
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.115
_diffrn_reflns_theta_max         27.116
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7971
_reflns_number_gt                7687
_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 Instrument Service vV6.2.12'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'shelXle (C.B. Huebschle, rev 958)'
_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)+(0.0026P)²+13.9226P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7971
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0192
_refine_ls_wR_factor_ref         0.0435
_refine_ls_wR_factor_gt          0.0430
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_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 0.38962(2) 0.38113(2) 0.14104(2) 0.01275(3) Uani 1 1 d . . . . .
Ag1 Ag 0.51628(2) 0.49210(2) 0.24892(2) 0.02040(5) Uani 1 1 d . . . . .
Ag2 Ag 0.250000 0.750000 1.18032(2) 0.02995(7) Uani 1 2 d S T P . .
Ag3 Ag 0.250000 0.250000 0.36070(2) 0.02681(7) Uani 1 2 d S T P . .
F1 F 0.29367(10) 0.53220(5) 0.66795(13) 0.0289(4) Uani 1 1 d . . . . .
F2 F 0.55879(9) 0.15202(4) 0.27106(13) 0.0254(3) Uani 1 1 d . . . . .
O1 O 0.48650(10) 0.39278(6) 0.16510(15) 0.0195(4) Uani 1 1 d . . . . .
O2 O 0.29381(11) 0.36945(6) 0.11347(16) 0.0229(4) Uani 1 1 d . . . . .
O3 O 0.35586(10) 0.44599(5) 0.21767(14) 0.0190(4) Uani 1 1 d . . . . .
O4 O 0.35677(11) 0.39476(5) 0.32963(15) 0.0194(4) Uani 1 1 d . . . . .
O5 O 0.40259(11) 0.32195(5) 0.25804(15) 0.0201(4) Uani 1 1 d . . . . .
O6 O 0.43289(11) 0.31469(5) 0.08555(14) 0.0214(4) Uani 1 1 d . . . . .
O7 O 0.41044(12) 0.37474(6) -0.06166(15) 0.0247(4) Uani 1 1 d . . . . .
O8 O 0.38325(11) 0.43395(5) -0.00444(15) 0.0207(4) Uani 1 1 d . . . . .
O9 O 0.39248(12) 0.42266(6) -0.17978(16) 0.0300(5) Uani 1 1 d . . . . .
O10 O 0.18232(11) 0.65561(6) 0.94079(15) 0.0261(4) Uani 1 1 d . . . . .
O11 O 0.20901(14) 0.62692(7) 1.0937(2) 0.0407(6) Uani 1 1 d . . . . .
O12 O 0.12151(12) 0.67189(7) 1.08628(17) 0.0331(5) Uani 1 1 d . . . . .
N1 N 0.56644(11) 0.47351(6) 0.08655(16) 0.0134(4) Uani 1 1 d . . . . .
N2 N 0.55146(11) 0.47391(6) -0.10572(16) 0.0144(4) Uani 1 1 d . . . . .
N3 N 0.51532(11) 0.45705(6) 0.41226(16) 0.0138(4) Uani 1 1 d . . . . .
N4 N 0.50012(12) 0.46218(6) 0.60487(17) 0.0146(4) Uani 1 1 d . . . . .
N5 N 0.29737(12) 0.71777(6) 1.02719(16) 0.0152(4) Uani 1 1 d . . . . .
N6 N 0.30103(12) 0.71934(6) 0.83351(17) 0.0168(4) Uani 1 1 d . . . . .
N7 N 0.20962(11) 0.28472(6) 0.20758(16) 0.0144(4) Uani 1 1 d . . . . .
N8 N 0.20194(12) 0.28229(6) 0.01365(16) 0.0159(4) Uani 1 1 d . . . . .
N9 N 0.39522(13) 0.41108(7) -0.08577(18) 0.0203(5) Uani 1 1 d . . . . .
N10 N 0.17123(12) 0.65147(7) 1.04146(18) 0.0197(4) Uani 1 1 d . . . . .
C1 C 0.34642(13) 0.43180(7) 0.3133(2) 0.0158(5) Uani 1 1 d . . . . .
C2 C 0.32686(13) 0.45845(7) 0.4062(2) 0.0150(5) Uani 1 1 d . . . . .
C3 C 0.31766(14) 0.44234(8) 0.5102(2) 0.0177(5) Uani 1 1 d . . . . .
H3 H 0.319325 0.414198 0.520079 0.021 Uiso 1 1 calc R U . . .
C4 C 0.30608(15) 0.46710(8) 0.5994(2) 0.0203(5) Uani 1 1 d . . . . .
H4 H 0.300266 0.456454 0.670864 0.024 Uiso 1 1 calc R U . . .
C5 C 0.30328(14) 0.50766(8) 0.5809(2) 0.0197(5) Uani 1 1 d . . . . .
C6 C 0.31004(14) 0.52470(8) 0.4787(2) 0.0185(5) Uani 1 1 d . . . . .
H6 H 0.306782 0.552830 0.469340 0.022 Uiso 1 1 calc R U . . .
C7 C 0.32172(14) 0.49961(8) 0.3900(2) 0.0170(5) Uani 1 1 d . . . . .
H7 H 0.326200 0.510437 0.318522 0.020 Uiso 1 1 calc R U . . .
C8 C 0.43191(14) 0.30121(7) 0.1826(2) 0.0170(5) Uani 1 1 d . . . . .
C9 C 0.46677(14) 0.26176(7) 0.2074(2) 0.0156(5) Uani 1 1 d . . . . .
C10 C 0.45926(14) 0.24498(8) 0.3108(2) 0.0176(5) Uani 1 1 d . . . . .
H10 H 0.432885 0.259116 0.366394 0.021 Uiso 1 1 calc R U . . .
C11 C 0.49003(15) 0.20771(8) 0.3334(2) 0.0182(5) Uani 1 1 d . . . . .
H11 H 0.484146 0.195574 0.403129 0.022 Uiso 1 1 calc R U . . .
C12 C 0.52957(14) 0.18897(7) 0.2505(2) 0.0185(5) Uani 1 1 d . . . . .
C13 C 0.54060(15) 0.20517(8) 0.1483(2) 0.0193(5) Uani 1 1 d . . . . .
H13 H 0.569810 0.191650 0.094544 0.023 Uiso 1 1 calc R U . . .
O13 O 0.22802(14) 0.59530(7) 0.79699(19) 0.0319(5) Uani 1 1 d . . . . .
H2 H 0.252(3) 0.6074(13) 0.744(4) 0.058(13) Uiso 1 1 d . . . . .
H1 H 0.214(2) 0.6160(11) 0.838(3) 0.034(10) Uiso 1 1 d . . . . .
C14 C 0.50760(15) 0.24189(8) 0.1265(2) 0.0181(5) Uani 1 1 d . . . . .
H14 H 0.512847 0.253567 0.056131 0.022 Uiso 1 1 calc R U . . .
C15 C 0.50431(13) 0.47779(7) 0.50504(18) 0.0109(4) Uani 1 1 d . . . . .
C16 C 0.50929(14) 0.42251(8) 0.6134(2) 0.0181(5) Uani 1 1 d . . . . .
H16 H 0.506311 0.410361 0.683458 0.022 Uiso 1 1 calc R U . . .
C17 C 0.52294(14) 0.39889(8) 0.5230(2) 0.0188(5) Uani 1 1 d . . . . .
H17 H 0.530478 0.370890 0.529706 0.023 Uiso 1 1 calc R U . . .
C18 C 0.52518(14) 0.41763(7) 0.4225(2) 0.0166(5) Uani 1 1 d . . . . .
H18 H 0.533983 0.402058 0.358802 0.020 Uiso 1 1 calc R U . . .
C19 C 0.53234(13) 0.48546(7) -0.00564(19) 0.0117(4) Uani 1 1 d . . . . .
C20 C 0.62331(14) 0.44724(8) 0.0765(2) 0.0172(5) Uani 1 1 d . . . . .
H20 H 0.649051 0.438417 0.140248 0.021 Uiso 1 1 calc R U . . .
C21 C 0.64561(14) 0.43260(7) -0.0244(2) 0.0173(5) Uani 1 1 d . . . . .
H21 H 0.684942 0.413372 -0.031115 0.021 Uiso 1 1 calc R U . . .
C22 C 0.60794(14) 0.44730(8) -0.1145(2) 0.0169(5) Uani 1 1 d . . . . .
H22 H 0.622467 0.438289 -0.185085 0.020 Uiso 1 1 calc R U . . .
C23 C 0.27708(13) 0.73281(7) 0.93035(19) 0.0133(5) Uani 1 1 d . . . . .
C24 C 0.34354(14) 0.68616(8) 1.0262(2) 0.0187(5) Uani 1 1 d . . . . .
H24 H 0.357345 0.674145 1.093686 0.022 Uiso 1 1 calc R U . . .
C25 C 0.37183(15) 0.67039(8) 0.9304(2) 0.0212(5) Uani 1 1 d . . . . .
H25 H 0.405570 0.648265 0.930605 0.025 Uiso 1 1 calc R U . . .
C26 C 0.34894(15) 0.68817(8) 0.8345(2) 0.0223(6) Uani 1 1 d . . . . .
H26 H 0.367577 0.678098 0.767035 0.027 Uiso 1 1 calc R U . . .
C27 C 0.22588(13) 0.26847(7) 0.11049(19) 0.0129(5) Uani 1 1 d . . . . .
C28 C 0.16701(14) 0.31788(7) 0.2071(2) 0.0167(5) Uani 1 1 d . . . . .
H28 H 0.155170 0.330466 0.274544 0.020 Uiso 1 1 calc R U . . .
C29 C 0.13990(14) 0.33422(8) 0.1112(2) 0.0189(5) Uani 1 1 d . . . . .
H29 H 0.109344 0.357599 0.111555 0.023 Uiso 1 1 calc R U . . .
C30 C 0.15893(14) 0.31527(8) 0.0149(2) 0.0194(5) Uani 1 1 d . . . . .
H30 H 0.141040 0.325892 -0.052343 0.023 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 1.7674(19) . ?
U1 O1 1.7775(18) . ?
U1 O4 2.4224(18) . ?
U1 O3 2.4383(18) . ?
U1 O6 2.4469(18) . ?
U1 O5 2.4543(18) . ?
U1 O8 2.5110(18) . ?
U1 O7 2.5160(19) . ?
Ag1 N1 2.262(2) . ?
Ag1 N3 2.317(2) . ?
Ag1 N4 2.371(2) 5_666 ?
Ag1 N2 2.407(2) 5_665 ?
Ag2 N5 2.318(2) . ?
Ag2 N5 2.318(2) 2_565 ?
Ag2 N6 2.319(2) 7_576 ?
Ag2 N6 2.319(2) 8_656 ?
Ag3 N7 2.317(2) . ?
Ag3 N7 2.317(2) 2 ?
Ag3 N8 2.321(2) 8_656 ?
Ag3 N8 2.321(2) 7_566 ?
F1 C5 1.355(3) . ?
F2 C12 1.363(3) . ?
O3 C1 1.273(3) . ?
O4 C1 1.269(3) . ?
O5 C8 1.265(3) . ?
O6 C8 1.271(3) . ?
O7 N9 1.280(3) . ?
O8 N9 1.273(3) . ?
O9 N9 1.215(3) . ?
O10 N10 1.255(3) . ?
O11 N10 1.236(3) . ?
O12 N10 1.240(3) . ?
N1 C19 1.339(3) . ?
N1 C20 1.340(3) . ?
N2 C19 1.328(3) . ?
N2 C22 1.341(3) . ?
N3 C18 1.336(3) . ?
N3 C15 1.345(3) . ?
N4 C15 1.330(3) . ?
N4 C16 1.342(3) . ?
N5 C24 1.335(3) . ?
N5 C23 1.336(3) . ?
N6 C23 1.336(3) . ?
N6 C26 1.343(4) . ?
N7 C27 1.338(3) . ?
N7 C28 1.340(3) . ?
N8 C30 1.339(3) . ?
N8 C27 1.340(3) . ?
C1 C2 1.485(3) . ?
C2 C3 1.392(3) . ?
C2 C7 1.395(3) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(4) . ?
C6 C7 1.388(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.488(3) . ?
C9 C10 1.391(4) . ?
C9 C14 1.393(4) . ?
C10 C11 1.388(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(4) . ?
C13 C14 1.386(4) . ?
C13 H13 0.9500 . ?
O13 H2 0.87(5) . ?
O13 H1 0.89(4) . ?
C14 H14 0.9500 . ?
C15 C15 1.500(5) 5_666 ?
C16 C17 1.380(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C19 1.506(5) 5_665 ?
C20 C21 1.384(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C23 1.496(5) 2_565 ?
C24 C25 1.379(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C27 1.501(5) 2 ?
C28 C29 1.379(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 U1 O1 178.52(9) . . ?
O2 U1 O4 89.69(8) . . ?
O1 U1 O4 91.77(7) . . ?
O2 U1 O3 92.10(8) . . ?
O1 U1 O3 88.62(7) . . ?
O4 U1 O3 53.67(6) . . ?
O2 U1 O6 92.55(8) . . ?
O1 U1 O6 86.86(8) . . ?
O4 U1 O6 120.67(6) . . ?
O3 U1 O6 172.66(6) . . ?
O2 U1 O5 91.26(8) . . ?
O1 U1 O5 89.47(8) . . ?
O4 U1 O5 67.59(6) . . ?
O3 U1 O5 121.12(6) . . ?
O6 U1 O5 53.09(6) . . ?
O2 U1 O8 88.72(8) . . ?
O1 U1 O8 90.35(7) . . ?
O4 U1 O8 122.13(6) . . ?
O3 U1 O8 68.59(6) . . ?
O6 U1 O8 117.19(6) . . ?
O5 U1 O8 170.28(6) . . ?
O2 U1 O7 86.15(8) . . ?
O1 U1 O7 92.38(8) . . ?
O4 U1 O7 171.80(6) . . ?
O3 U1 O7 119.36(6) . . ?
O6 U1 O7 66.66(6) . . ?
O5 U1 O7 119.52(6) . . ?
O8 U1 O7 50.78(6) . . ?
N1 Ag1 N3 128.38(7) . . ?
N1 Ag1 N4 152.58(7) . 5_666 ?
N3 Ag1 N4 71.05(7) . 5_666 ?
N1 Ag1 N2 71.63(7) . 5_665 ?
N3 Ag1 N2 149.71(7) . 5_665 ?
N4 Ag1 N2 100.58(7) 5_666 5_665 ?
N5 Ag2 N5 72.13(10) . 2_565 ?
N5 Ag2 N6 136.00(7) . 7_576 ?
N5 Ag2 N6 125.97(7) 2_565 7_576 ?
N5 Ag2 N6 125.97(7) . 8_656 ?
N5 Ag2 N6 136.00(7) 2_565 8_656 ?
N6 Ag2 N6 72.14(10) 7_576 8_656 ?
N7 Ag3 N7 72.08(10) . 2 ?
N7 Ag3 N8 122.05(7) . 8_656 ?
N7 Ag3 N8 140.63(7) 2 8_656 ?
N7 Ag3 N8 140.63(7) . 7_566 ?
N7 Ag3 N8 122.05(7) 2 7_566 ?
N8 Ag3 N8 72.55(10) 8_656 7_566 ?
C1 O3 U1 93.05(14) . . ?
C1 O4 U1 93.90(15) . . ?
C8 O5 U1 93.18(15) . . ?
C8 O6 U1 93.39(15) . . ?
N9 O7 U1 96.64(14) . . ?
N9 O8 U1 97.09(14) . . ?
C19 N1 C20 117.0(2) . . ?
C19 N1 Ag1 118.80(16) . . ?
C20 N1 Ag1 123.67(16) . . ?
C19 N2 C22 117.1(2) . . ?
C19 N2 Ag1 114.07(16) . 5_665 ?
C22 N2 Ag1 128.67(16) . 5_665 ?
C18 N3 C15 116.7(2) . . ?
C18 N3 Ag1 125.41(16) . . ?
C15 N3 Ag1 117.89(16) . . ?
C15 N4 C16 116.9(2) . . ?
C15 N4 Ag1 116.49(16) . 5_666 ?
C16 N4 Ag1 126.47(17) . 5_666 ?
C24 N5 C23 117.0(2) . . ?
C24 N5 Ag2 126.58(17) . . ?
C23 N5 Ag2 116.41(16) . . ?
C23 N6 C26 117.0(2) . . ?
C23 N6 Ag2 116.40(17) . 7_575 ?
C26 N6 Ag2 126.54(17) . 7_575 ?
C27 N7 C28 116.9(2) . . ?
C27 N7 Ag3 116.63(16) . . ?
C28 N7 Ag3 126.26(17) . . ?
C30 N8 C27 116.9(2) . . ?
C30 N8 Ag3 126.84(17) . 7_565 ?
C27 N8 Ag3 115.91(16) . 7_565 ?
O9 N9 O8 122.8(2) . . ?
O9 N9 O7 122.0(2) . . ?
O8 N9 O7 115.2(2) . . ?
O9 N9 U1 175.61(18) . . ?
O8 N9 U1 57.58(12) . . ?
O7 N9 U1 57.84(12) . . ?
O11 N10 O12 121.3(2) . . ?
O11 N10 O10 119.8(2) . . ?
O12 N10 O10 118.9(2) . . ?
O4 C1 O3 119.4(2) . . ?
O4 C1 C2 119.9(2) . . ?
O3 C1 C2 120.6(2) . . ?
O4 C1 U1 59.33(13) . . ?
O3 C1 U1 60.05(13) . . ?
C2 C1 U1 177.59(17) . . ?
C3 C2 C7 120.3(2) . . ?
C3 C2 C1 119.6(2) . . ?
C7 C2 C1 120.0(2) . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 117.8(2) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
F1 C5 C4 118.2(2) . . ?
F1 C5 C6 118.2(2) . . ?
C4 C5 C6 123.6(2) . . ?
C5 C6 C7 118.1(2) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C6 C7 C2 119.8(2) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
O5 C8 O6 119.5(2) . . ?
O5 C8 C9 120.5(2) . . ?
O6 C8 C9 120.0(2) . . ?
O5 C8 U1 60.24(13) . . ?
O6 C8 U1 59.91(13) . . ?
C9 C8 U1 170.68(17) . . ?
C10 C9 C14 120.2(2) . . ?
C10 C9 C8 120.3(2) . . ?
C14 C9 C8 119.5(2) . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 117.3(2) . . ?
C12 C11 H11 121.3 . . ?
C10 C11 H11 121.3 . . ?
F2 C12 C13 118.1(2) . . ?
F2 C12 C11 117.8(2) . . ?
C13 C12 C11 124.0(2) . . ?
C12 C13 C14 117.7(2) . . ?
C12 C13 H13 121.2 . . ?
C14 C13 H13 121.2 . . ?
H2 O13 H1 101(3) . . ?
C13 C14 C9 120.3(2) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
N4 C15 N3 125.5(2) . . ?
N4 C15 C15 117.3(3) . 5_666 ?
N3 C15 C15 117.2(2) . 5_666 ?
N4 C16 C17 121.7(2) . . ?
N4 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C18 117.3(2) . . ?
C16 C17 H17 121.4 . . ?
C18 C17 H17 121.4 . . ?
N3 C18 C17 121.8(2) . . ?
N3 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
N2 C19 N1 125.2(2) . . ?
N2 C19 C19 117.7(3) . 5_665 ?
N1 C19 C19 117.1(3) . 5_665 ?
N1 C20 C21 121.8(2) . . ?
N1 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C22 C21 C20 116.7(2) . . ?
C22 C21 H21 121.6 . . ?
C20 C21 H21 121.6 . . ?
N2 C22 C21 122.1(2) . . ?
N2 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
N5 C23 N6 125.1(2) . . ?
N5 C23 C23 117.45(14) . 2_565 ?
N6 C23 C23 117.49(14) . 2_565 ?
N5 C24 C25 122.1(2) . . ?
N5 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C26 C25 C24 116.9(2) . . ?
C26 C25 H25 121.5 . . ?
C24 C25 H25 121.5 . . ?
N6 C26 C25 121.9(2) . . ?
N6 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
N7 C27 N8 125.2(2) . . ?
N7 C27 C27 117.17(14) . 2 ?
N8 C27 C27 117.58(14) . 2 ?
N7 C28 C29 121.8(2) . . ?
N7 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C28 C29 C30 117.3(2) . . ?
C28 C29 H29 121.3 . . ?
C30 C29 H29 121.3 . . ?
N8 C30 C29 121.7(2) . . ?
N8 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?

_refine_diff_density_max         0.692
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_Cmpd12_DMB2_52_B
_database_code_depnum_ccdc_archive 'CCDC 2160099'
loop_
_audit_author_name
_audit_author_address
'Dominique Brager'
;The George Washington University
United States of America
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C25 H12 Ag Cl6 N2 O8 U'
_chemical_formula_sum            'C25 H12 Ag Cl6 N2 O8 U'
_chemical_melting_point          ?

_exptl_crystal_description       'rectangular block'
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1026.97

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   10.0976(6)
_cell_length_b                   10.5315(6)
_cell_length_c                   15.7506(9)
_cell_angle_alpha                98.640(2)
_cell_angle_beta                 90.851(2)
_cell_angle_gamma                118.043(2)
_cell_volume                     1454.51(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9885
_cell_measurement_theta_min      4.453
_cell_measurement_theta_max      52.769
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.345
_exptl_crystal_F_000             962
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.079
_exptl_absorpt_coefficient_mu    6.837
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5931
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            20850
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.227
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5512
_reflns_number_gt                5038
_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 Instrument Service vV6.2.12'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'shelXle (C.B. Huebschle, rev 958)'
_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)+(0.0074P)²+1.5848P] 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         5512
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0443
_refine_ls_wR_factor_gt          0.0429
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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 0.49168(2) 0.38706(2) 0.81576(2) 0.01219(5) Uani 1 1 d . . . . .
Ag1 Ag 0.07467(3) 0.43305(3) 0.81506(2) 0.02319(8) Uani 1 1 d . . . . .
Cl1 Cl 0.98702(12) 0.01347(12) 0.74604(6) 0.0269(2) Uani 1 1 d . . . . .
Cl2 Cl 0.79064(12) 0.05320(11) 0.43738(6) 0.0275(2) Uani 1 1 d . . . . .
Cl3 Cl 0.48662(11) 0.25559(10) 0.39900(6) 0.0217(2) Uani 1 1 d . . . . .
Cl4 Cl 0.06698(12) 0.42659(11) 0.35734(6) 0.0264(2) Uani 1 1 d . . . . .
Cl5 Cl 0.33371(12) 0.88594(11) 0.73882(6) 0.0267(2) Uani 1 1 d . . . . .
Cl6 Cl 0.26642(11) 1.01975(10) 1.07308(6) 0.0206(2) Uani 1 1 d . . . . .
O1 O 0.3412(3) 0.2170(3) 0.82997(16) 0.0200(6) Uani 1 1 d . . . . .
O2 O 0.6409(3) 0.5594(3) 0.80422(16) 0.0202(6) Uani 1 1 d . . . . .
O3 O 0.6667(3) 0.2880(3) 0.80501(15) 0.0207(6) Uani 1 1 d . . . . .
O4 O 0.5511(3) 0.2754(3) 0.68246(15) 0.0201(6) Uani 1 1 d . . . . .
O5 O 0.3414(3) 0.3988(3) 0.71074(15) 0.0188(6) Uani 1 1 d . . . . .
O6 O 0.1348(3) 0.4181(3) 0.68511(15) 0.0191(6) Uani 1 1 d . . . . .
O7 O 0.3874(3) 0.5091(3) 0.90284(15) 0.0163(6) Uani 1 1 d . . . . .
O8 O 0.4029(3) 0.5872(3) 1.04324(15) 0.0173(6) Uani 1 1 d . . . . .
N1 N 0.0543(3) 0.3681(3) 0.95015(19) 0.0165(7) Uani 1 1 d . . . . .
N2 N 0.0146(3) 0.4295(3) 1.09538(19) 0.0170(7) Uani 1 1 d . . . . .
C1 C 0.6430(4) 0.2506(4) 0.7233(2) 0.0181(8) Uani 1 1 d . . . . .
C2 C 0.7239(4) 0.1770(4) 0.6778(2) 0.0153(8) Uani 1 1 d . . . . .
C3 C 0.8065(4) 0.1341(4) 0.7269(2) 0.0164(8) Uani 1 1 d . . . . .
H3 H 0.810335 0.150539 0.788052 0.020 Uiso 1 1 calc R U . . .
C4 C 0.8824(4) 0.0676(4) 0.6855(2) 0.0165(8) Uani 1 1 d . . . . .
C5 C 0.8793(4) 0.0425(4) 0.5967(2) 0.0196(8) Uani 1 1 d . . . . .
H5 H 0.932597 -0.003511 0.568994 0.024 Uiso 1 1 calc R U . . .
C6 C 0.7967(4) 0.0860(4) 0.5491(2) 0.0179(8) Uani 1 1 d . . . . .
C7 C 0.7181(4) 0.1527(4) 0.5881(2) 0.0185(8) Uani 1 1 d . . . . .
H7 H 0.661351 0.181422 0.554395 0.022 Uiso 1 1 calc R U . . .
C8 C 0.2412(4) 0.3975(4) 0.6606(2) 0.0145(8) Uani 1 1 d . . . . .
C9 C 0.2525(4) 0.3743(4) 0.5652(2) 0.0143(8) Uani 1 1 d . . . . .
C10 C 0.3533(4) 0.3297(4) 0.5316(2) 0.0154(8) Uani 1 1 d . . . . .
H10 H 0.414818 0.310939 0.568504 0.018 Uiso 1 1 calc R U . . .
C11 C 0.3627(4) 0.3132(4) 0.4431(2) 0.0154(8) Uani 1 1 d . . . . .
C12 C 0.2766(4) 0.3426(4) 0.3879(2) 0.0176(8) Uani 1 1 d . . . . .
H12 H 0.285507 0.332894 0.327601 0.021 Uiso 1 1 calc R U . . .
C13 C 0.1776(4) 0.3863(4) 0.4237(2) 0.0175(8) Uani 1 1 d . . . . .
C14 C 0.1621(4) 0.4016(4) 0.5112(2) 0.0159(8) Uani 1 1 d . . . . .
H14 H 0.091421 0.430075 0.533825 0.019 Uiso 1 1 calc R U . . .
C15 C 0.3880(4) 0.5981(4) 0.9662(2) 0.0118(7) Uani 1 1 d . . . . .
C16 C 0.3599(4) 0.7191(4) 0.9461(2) 0.0126(7) Uani 1 1 d . . . . .
C17 C 0.3602(4) 0.7424(4) 0.8609(2) 0.0148(8) Uani 1 1 d . . . . .
H17 H 0.378665 0.683336 0.816004 0.018 Uiso 1 1 calc R U . . .
C18 C 0.3328(4) 0.8537(4) 0.8436(2) 0.0175(8) Uani 1 1 d . . . . .
C19 C 0.3041(4) 0.9400(4) 0.9079(2) 0.0177(8) Uani 1 1 d . . . . .
H19 H 0.285503 1.015863 0.895217 0.021 Uiso 1 1 calc R U . . .
C20 C 0.3033(4) 0.9129(4) 0.9909(2) 0.0146(8) Uani 1 1 d . . . . .
C21 C 0.3320(4) 0.8044(4) 1.0119(2) 0.0142(8) Uani 1 1 d . . . . .
H21 H 0.332481 0.788869 1.069766 0.017 Uiso 1 1 calc R U . . .
C22 C 0.0196(4) 0.4441(4) 1.0126(2) 0.0141(8) Uani 1 1 d . . . . .
C23 C 0.0898(4) 0.2692(4) 0.9733(2) 0.0197(8) Uani 1 1 d . . . . .
H23 H 0.117159 0.214073 0.930726 0.024 Uiso 1 1 calc R U . . .
C24 C 0.0874(4) 0.2457(4) 1.0572(2) 0.0200(8) Uani 1 1 d . . . . .
H24 H 0.111090 0.174702 1.073119 0.024 Uiso 1 1 calc R U . . .
C25 C 0.0491(4) 0.3297(4) 1.1171(2) 0.0183(8) Uani 1 1 d . . . . .
H25 H 0.047106 0.316352 1.175479 0.022 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 1.770(3) . ?
U1 O1 1.772(3) . ?
U1 O5 2.284(2) . ?
U1 O7 2.329(2) . ?
U1 O8 2.370(2) 2_667 ?
U1 O3 2.435(2) . ?
U1 O4 2.472(2) . ?
Ag1 O6 2.148(2) . ?
Ag1 N1 2.314(3) . ?
Ag1 N2 2.355(3) 2_567 ?
Cl1 C4 1.746(4) . ?
Cl2 C6 1.736(4) . ?
Cl3 C11 1.740(4) . ?
Cl4 C13 1.750(4) . ?
Cl5 C18 1.734(4) . ?
Cl6 C20 1.747(4) . ?
O3 C1 1.272(4) . ?
O4 C1 1.266(4) . ?
O5 C8 1.268(4) . ?
O6 C8 1.248(4) . ?
O7 C15 1.260(4) . ?
O8 C15 1.249(4) . ?
N1 C22 1.330(5) . ?
N1 C23 1.344(5) . ?
N2 C22 1.334(5) . ?
N2 C25 1.339(5) . ?
C1 C2 1.493(5) . ?
C2 C7 1.393(5) . ?
C2 C3 1.393(5) . ?
C3 C4 1.373(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(5) . ?
C5 C6 1.383(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.500(5) . ?
C9 C10 1.388(5) . ?
C9 C14 1.393(5) . ?
C10 C11 1.388(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(5) . ?
C12 C13 1.379(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.505(5) . ?
C16 C21 1.389(5) . ?
C16 C17 1.400(5) . ?
C17 C18 1.387(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(5) . ?
C19 C20 1.378(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(5) . ?
C21 H21 0.9500 . ?
C22 C22 1.509(7) 2_567 ?
C23 C24 1.380(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 U1 O1 178.37(11) . . ?
O2 U1 O5 90.94(10) . . ?
O1 U1 O5 89.38(11) . . ?
O2 U1 O7 88.44(10) . . ?
O1 U1 O7 90.03(10) . . ?
O5 U1 O7 81.73(9) . . ?
O2 U1 O8 90.73(10) . 2_667 ?
O1 U1 O8 88.37(10) . 2_667 ?
O5 U1 O8 158.08(9) . 2_667 ?
O7 U1 O8 76.46(8) . 2_667 ?
O2 U1 O3 89.24(11) . . ?
O1 U1 O3 91.77(10) . . ?
O5 U1 O3 130.26(8) . . ?
O7 U1 O3 147.96(8) . . ?
O8 U1 O3 71.62(8) 2_667 . ?
O2 U1 O4 89.20(10) . . ?
O1 U1 O4 92.43(10) . . ?
O5 U1 O4 77.15(8) . . ?
O7 U1 O4 158.71(8) . . ?
O8 U1 O4 124.73(8) 2_667 . ?
O3 U1 O4 53.12(8) . . ?
O6 Ag1 N1 151.75(10) . . ?
O6 Ag1 N2 137.06(10) . 2_567 ?
N1 Ag1 N2 71.14(10) . 2_567 ?
C1 O3 U1 94.4(2) . . ?
C1 O4 U1 92.8(2) . . ?
C8 O5 U1 170.6(2) . . ?
C8 O6 Ag1 126.1(2) . . ?
C15 O7 U1 154.8(2) . . ?
C15 O8 U1 162.7(2) . 2_667 ?
C22 N1 C23 116.6(3) . . ?
C22 N1 Ag1 117.9(2) . . ?
C23 N1 Ag1 125.1(2) . . ?
C22 N2 C25 116.5(3) . . ?
C22 N2 Ag1 116.5(2) . 2_567 ?
C25 N2 Ag1 126.8(2) . 2_567 ?
O4 C1 O3 119.7(3) . . ?
O4 C1 C2 121.4(3) . . ?
O3 C1 C2 118.9(3) . . ?
O4 C1 U1 60.66(18) . . ?
O3 C1 U1 59.01(18) . . ?
C2 C1 U1 177.8(3) . . ?
C7 C2 C3 120.6(3) . . ?
C7 C2 C1 120.8(3) . . ?
C3 C2 C1 118.6(3) . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 121.9(3) . . ?
C3 C4 Cl1 119.6(3) . . ?
C5 C4 Cl1 118.6(3) . . ?
C4 C5 C6 118.3(4) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C7 C6 C5 121.8(3) . . ?
C7 C6 Cl2 119.6(3) . . ?
C5 C6 Cl2 118.6(3) . . ?
C6 C7 C2 118.5(3) . . ?
C6 C7 H7 120.7 . . ?
C2 C7 H7 120.7 . . ?
O6 C8 O5 124.5(3) . . ?
O6 C8 C9 117.1(3) . . ?
O5 C8 C9 118.4(3) . . ?
C10 C9 C14 120.6(3) . . ?
C10 C9 C8 120.8(3) . . ?
C14 C9 C8 118.6(3) . . ?
C9 C10 C11 118.9(3) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 121.9(3) . . ?
C12 C11 Cl3 118.2(3) . . ?
C10 C11 Cl3 119.9(3) . . ?
C13 C12 C11 117.6(3) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C12 C13 C14 122.7(3) . . ?
C12 C13 Cl4 119.7(3) . . ?
C14 C13 Cl4 117.6(3) . . ?
C13 C14 C9 118.4(3) . . ?
C13 C14 H14 120.8 . . ?
C9 C14 H14 120.8 . . ?
O8 C15 O7 124.1(3) . . ?
O8 C15 C16 118.9(3) . . ?
O7 C15 C16 116.8(3) . . ?
C21 C16 C17 121.0(3) . . ?
C21 C16 C15 119.7(3) . . ?
C17 C16 C15 119.3(3) . . ?
C18 C17 C16 118.4(3) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C19 C18 C17 121.7(3) . . ?
C19 C18 Cl5 118.8(3) . . ?
C17 C18 Cl5 119.5(3) . . ?
C20 C19 C18 118.3(3) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
C19 C20 C21 122.4(3) . . ?
C19 C20 Cl6 119.1(3) . . ?
C21 C20 Cl6 118.5(3) . . ?
C20 C21 C16 118.2(3) . . ?
C20 C21 H21 120.9 . . ?
C16 C21 H21 120.9 . . ?
N1 C22 N2 126.1(3) . . ?
N1 C22 C22 117.0(4) . 2_567 ?
N2 C22 C22 116.9(4) . 2_567 ?
N1 C23 C24 121.7(4) . . ?
N1 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C25 117.2(3) . . ?
C23 C24 H24 121.4 . . ?
C25 C24 H24 121.4 . . ?
N2 C25 C24 122.0(3) . . ?
N2 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?

_refine_diff_density_max         1.113
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_Cmpd8_DMB2_55_C
_database_code_depnum_ccdc_archive 'CCDC 2160095'
loop_
_audit_author_name
_audit_author_address
'Dominique Brager'
;The George Washington University
United States of America
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C42 H24 Br6 O16 U2, 2(C8 H6 Ag N4)'
_chemical_formula_sum            'C58 H36 Ag2 Br6 N8 O16 U2'
_chemical_melting_point          ?

_exptl_crystal_description       'rectangular blocks'
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         2272.15

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration ?

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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                   14.384(3)
_cell_length_b                   17.836(4)
_cell_length_c                   12.181(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.66(3)
_cell_angle_gamma                90
_cell_volume                     3089.5(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9026
_cell_measurement_theta_min      4.685
_cell_measurement_theta_max      52.739
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.443
_exptl_crystal_F_000             2112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.127
_exptl_absorpt_coefficient_mu    9.807
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5590
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            70300
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.284
_diffrn_reflns_theta_max         26.389
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6317
_reflns_number_gt                5684
_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 Instrument Service vV6.2.12'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'shelXle (C.B. Huebschle, rev 958)'
_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)+(0.0300P)²+42.9180P] 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         6317
_refine_ls_number_parameters     548
_refine_ls_number_restraints     928
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.1015
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.044
_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 0.78860(2) 0.57977(2) 0.60283(2) 0.02923(9) Uani 1 1 d . . . . .
Ag1 Ag 0.37927(6) 0.25004(4) 0.19639(5) 0.04666(19) Uani 1 1 d . . . . .
O1 O 0.7213(4) 0.6394(3) 0.5059(5) 0.0363(13) Uani 1 1 d . . . . .
O2 O 0.8539(4) 0.5196(3) 0.6988(5) 0.0428(14) Uani 1 1 d . . . . .
N1 N 0.4784(4) 0.2757(4) 0.3673(5) 0.0305(14) Uani 1 1 d . . . . .
N2 N 0.3150(4) 0.1955(4) 0.3376(5) 0.0283(13) Uani 1 1 d . . . . .
N3 N 0.4724(4) 0.2821(4) 0.5591(5) 0.0280(13) Uani 1 1 d . . . . .
N4 N 0.3148(4) 0.1946(4) 0.5309(5) 0.0282(13) Uani 1 1 d . . . . .
C22 C 0.5564(6) 0.3178(5) 0.3822(7) 0.042(2) Uani 1 1 d . . . . .
H1A H 0.586105 0.328923 0.319533 0.051 Uiso 1 1 calc R U . . .
C23 C 0.5950(6) 0.3454(5) 0.4826(8) 0.041(2) Uani 1 1 d . . . . .
H2A H 0.649476 0.376262 0.491509 0.050 Uiso 1 1 calc R U . . .
C24 C 0.5497(6) 0.3256(5) 0.5724(7) 0.0364(19) Uani 1 1 d . . . . .
H3A H 0.574106 0.343245 0.644540 0.044 Uiso 1 1 calc R U . . .
C25 C 0.4395(5) 0.2597(4) 0.4564(6) 0.0239(14) Uani 1 1 d . . . . .
C26 C 0.3514(5) 0.2134(4) 0.4407(5) 0.0228(14) Uani 1 1 d . . . . .
C27 C 0.2357(6) 0.1549(5) 0.5171(7) 0.0366(19) Uani 1 1 d . . . . .
H6A H 0.209026 0.139867 0.580421 0.044 Uiso 1 1 calc R U . . .
C28 C 0.1917(6) 0.1352(5) 0.4130(8) 0.041(2) Uani 1 1 d . . . . .
H7A H 0.134488 0.107772 0.402479 0.050 Uiso 1 1 calc R U . . .
C29 C 0.2348(6) 0.1572(5) 0.3249(7) 0.0373(18) Uani 1 1 d . . . . .
H8A H 0.206043 0.144473 0.251882 0.045 Uiso 1 1 calc R U . . .
O3 O 0.8842(4) 0.5481(3) 0.4593(5) 0.0402(14) Uani 1 1 d . . . . .
O4 O 0.7658(4) 0.4739(3) 0.4716(5) 0.0362(13) Uani 1 1 d . . . . .
C1 C 0.8330(6) 0.4938(4) 0.4225(7) 0.0350(18) Uani 1 1 d . . . . .
C2A C 0.8560(9) 0.4514(8) 0.3130(8) 0.0405(15) Uani 0.502(2) 1 d DG U P A 1
C3A C 0.9221(10) 0.4800(7) 0.2520(7) 0.0418(16) Uani 0.502(2) 1 d DG U P A 1
H3AA H 0.959083 0.522187 0.278710 0.050 Uiso 0.502(2) 1 calc R U P A 1
C4A C 0.9342(9) 0.4469(7) 0.1518(7) 0.0448(14) Uani 0.502(2) 1 d DG U P A 1
C5A C 0.8802(9) 0.3852(7) 0.1127(8) 0.0442(15) Uani 0.502(2) 1 d DG U P A 1
H5AA H 0.888424 0.362536 0.044205 0.053 Uiso 0.502(2) 1 calc R U P A 1
C6A C 0.8140(8) 0.3566(6) 0.1737(9) 0.0445(15) Uani 0.502(2) 1 d DG U P A 1
H6AA H 0.777047 0.314391 0.146996 0.053 Uiso 0.502(2) 1 calc R U P A 1
C7A C 0.8019(8) 0.3897(7) 0.2739(9) 0.0426(16) Uani 0.502(2) 1 d DG U P A 1
H7AA H 0.756687 0.370143 0.315644 0.051 Uiso 0.502(2) 1 calc R U P A 1
Br1A Br 1.01528(15) 0.49047(13) 0.06216(15) 0.0573(6) Uani 0.502(2) 1 d D U P A
1
C2B C 0.8483(16) 0.4555(14) 0.3309(18) 0.0410(16) Uani 0.292(2) 1 d DG U P A 2
C3B C 0.7850(13) 0.4016(14) 0.2829(13) 0.0428(16) Uani 0.292(2) 1 d DG U P A 2
H3AB H 0.732265 0.388571 0.317369 0.051 Uiso 0.292(2) 1 calc R U P A 2
C4B C 0.7990(9) 0.3669(12) 0.1845(12) 0.0447(16) Uani 0.292(2) 1 d DG U P A 2
C5B C 0.8762(11) 0.3860(15) 0.1341(16) 0.0439(16) Uani 0.292(2) 1 d DG U P A 2
H5AB H 0.885695 0.362286 0.066881 0.053 Uiso 0.292(2) 1 calc R U P A 2
C6B C 0.9395(14) 0.4398(16) 0.182(2) 0.0429(16) Uani 0.292(2) 1 d DG U P A 2
H6AB H 0.992248 0.452904 0.147655 0.052 Uiso 0.292(2) 1 calc R U P A 2
C7B C 0.9256(17) 0.4746(15) 0.280(2) 0.0417(16) Uani 0.292(2) 1 d DG U P A 2
H7AB H 0.968811 0.511357 0.313286 0.050 Uiso 0.292(2) 1 calc R U P A 2
Br1B Br 0.7023(3) 0.3087(3) 0.1050(4) 0.0773(14) Uani 0.292(2) 1 d D U P A 2
C2C C 0.8323(15) 0.4621(18) 0.320(2) 0.0414(16) Uani 0.206(2) 1 d DG U P A 3
C3C C 0.7525(11) 0.4303(17) 0.2592(15) 0.0425(16) Uani 0.206(2) 1 d DG U P A 3
H3AC H 0.694150 0.432122 0.286706 0.051 Uiso 0.206(2) 1 calc R U P A 3
C4C C 0.7581(7) 0.3957(17) 0.1581(15) 0.0445(15) Uani 0.206(2) 1 d DG U P A 3
C5C C 0.8435(7) 0.3930(19) 0.1179(19) 0.0438(16) Uani 0.206(2) 1 d DG U P A 3
H5AC H 0.847338 0.369441 0.048777 0.053 Uiso 0.206(2) 1 calc R U P A 3
C6C C 0.9233(9) 0.425(2) 0.179(2) 0.0431(15) Uani 0.206(2) 1 d DG U P A 3
H6AC H 0.981633 0.422971 0.151261 0.052 Uiso 0.206(2) 1 calc R U P A 3
C7C C 0.9177(13) 0.459(2) 0.280(3) 0.0419(16) Uani 0.206(2) 1 d DG U P A 3
H7AC H 0.972188 0.481077 0.321469 0.050 Uiso 0.206(2) 1 calc R U P A 3
Br1C Br 0.6491(3) 0.3585(3) 0.0705(4) 0.0502(14) Uani 0.206(2) 1 d D U P A 3
O5 O 0.9222(4) 0.6644(3) 0.6051(4) 0.0303(11) Uani 1 1 d . . . . .
O6 O 0.8367(4) 0.6824(3) 0.7376(5) 0.0346(12) Uani 1 1 d . . . . .
C8 C 0.9098(5) 0.6972(4) 0.6947(6) 0.0271(15) Uani 1 1 d . . . . .
C9 C 0.9807(4) 0.7514(3) 0.7475(4) 0.0270(15) Uani 1 1 d D . . . .
C10 C 1.0576(4) 0.7683(4) 0.6953(4) 0.0325(17) Uani 1 1 d D . . . .
H3BA H 1.062335 0.747524 0.624485 0.039 Uiso 1 1 calc R U . . .
C11 C 1.1276(4) 0.8156(4) 0.7468(5) 0.0379(19) Uani 1 1 d D . . . .
C12 C 1.1205(4) 0.8473(4) 0.8494(4) 0.0337(17) Uani 1 1 d D . . . .
H5BA H 1.168539 0.879643 0.884354 0.040 Uiso 1 1 calc R U . . .
C13 C 1.0426(4) 0.8315(4) 0.9005(4) 0.0327(17) Uani 1 1 d D . . . .
H6BA H 1.036807 0.853714 0.970064 0.039 Uiso 1 1 calc R U . . .
C14 C 0.9732(4) 0.7832(4) 0.8500(4) 0.0279(15) Uani 1 1 d D . . . .
H7BA H 0.920514 0.771959 0.885575 0.033 Uiso 1 1 calc R U . . .
Br2 Br 1.23313(7) 0.83702(7) 0.67788(8) 0.0619(3) Uani 1 1 d D . . . .
O7 O 0.6744(4) 0.6005(4) 0.7330(6) 0.0493(16) Uani 1 1 d . . . . .
O8 O 0.6422(4) 0.5085(3) 0.6161(5) 0.0418(14) Uani 1 1 d . . . . .
C15 C 0.6212(6) 0.5479(5) 0.6948(8) 0.041(2) Uani 1 1 d . . . . .
C16A C 0.5300(6) 0.5359(6) 0.7459(6) 0.0443(16) Uani 0.701(3) 1 d DG U P B 1
C17A C 0.5159(5) 0.5714(5) 0.8437(6) 0.0443(15) Uani 0.701(3) 1 d DG U P B 1
H3CA H 0.561500 0.605605 0.879009 0.053 Uiso 0.701(3) 1 calc R U P B 1
C18A C 0.4350(5) 0.5569(5) 0.8898(5) 0.0456(15) Uani 0.701(3) 1 d DG U P B 1
C19A C 0.3682(5) 0.5069(5) 0.8381(6) 0.0465(15) Uani 0.701(3) 1 d DG U P B 1
H5CA H 0.312948 0.496970 0.869602 0.056 Uiso 0.701(3) 1 calc R U P B 1
C20A C 0.3823(7) 0.4714(6) 0.7404(7) 0.0459(16) Uani 0.701(3) 1 d DG U P B 1
H6CA H 0.336697 0.437235 0.705045 0.055 Uiso 0.701(3) 1 calc R U P B 1
C21A C 0.4632(8) 0.4859(7) 0.6943(7) 0.0446(16) Uani 0.701(3) 1 d DG U P B 1
H7CA H 0.472848 0.461684 0.627469 0.053 Uiso 0.701(3) 1 calc R U P B 1
Br3A Br 0.41417(10) 0.60554(8) 1.02087(12) 0.0505(4) Uani 0.701(3) 1 d D U P B
1
C16B C 0.5494(16) 0.5196(16) 0.7481(9) 0.0450(17) Uani 0.299(3) 1 d DG U P B 2
C17B C 0.5520(12) 0.5378(13) 0.8595(8) 0.0473(17) Uani 0.299(3) 1 d DG U P B 2
H3CB H 0.605569 0.562364 0.898699 0.057 Uiso 0.299(3) 1 calc R U P B 2
C18B C 0.4764(11) 0.5200(13) 0.9135(6) 0.0515(15) Uani 0.299(3) 1 d DG U P B 2
C19B C 0.3981(12) 0.4841(13) 0.8561(9) 0.0481(17) Uani 0.299(3) 1 d DG U P B 2
H5CB H 0.346386 0.471957 0.893036 0.058 Uiso 0.299(3) 1 calc R U P B 2
C20B C 0.3954(17) 0.4658(18) 0.7447(11) 0.0464(17) Uani 0.299(3) 1 d DG U P B 2
H6CB H 0.341872 0.441265 0.705530 0.056 Uiso 0.299(3) 1 calc R U P B 2
C21B C 0.4710(19) 0.484(2) 0.6907(10) 0.0450(17) Uani 0.299(3) 1 d DG U P B 2
H7CB H 0.469205 0.471122 0.614606 0.054 Uiso 0.299(3) 1 calc R U P B 2
Br3B Br 0.4820(3) 0.5393(3) 1.0662(3) 0.0778(13) Uani 0.299(3) 1 d D U P B 2


_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 1.753(6) . ?
U1 O1 1.765(6) . ?
U1 O5 2.440(5) . ?
U1 O3 2.447(6) . ?
U1 O4 2.464(5) . ?
U1 O7 2.476(6) . ?
U1 O6 2.486(5) . ?
U1 O8 2.486(5) . ?
Ag1 N2 2.288(6) . ?
Ag1 N4 2.311(6) 4_565 ?
Ag1 N3 2.366(6) 4_565 ?
Ag1 N1 2.384(6) . ?
N1 C25 1.325(9) . ?
N1 C22 1.340(10) . ?
N2 C26 1.325(9) . ?
N2 C29 1.330(10) . ?
N3 C25 1.331(9) . ?
N3 C24 1.344(10) . ?
N4 C27 1.329(10) . ?
N4 C26 1.330(9) . ?
C22 C23 1.357(12) . ?
C22 H1A 0.9500 . ?
C23 C24 1.400(12) . ?
C23 H2A 0.9500 . ?
C24 H3A 0.9500 . ?
C25 C26 1.501(10) . ?
C27 C28 1.375(13) . ?
C27 H6A 0.9500 . ?
C28 C29 1.374(12) . ?
C28 H7A 0.9500 . ?
C29 H8A 0.9500 . ?
O3 C1 1.257(9) . ?
O4 C1 1.262(10) . ?
C1 C2B 1.355(17) . ?
C1 C2C 1.369(19) . ?
C1 C2A 1.610(11) . ?
C2A C3A 1.3900 . ?
C2A C7A 1.3900 . ?
C3A C4A 1.3900 . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.3900 . ?
C4A Br1A 1.881(4) . ?
C5A C6A 1.3900 . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.3900 . ?
C6A H6AA 0.9500 . ?
C7A H7AA 0.9500 . ?
Br1A Br1A 1.550(4) 3_765 ?
C2B C3B 1.3900 . ?
C2B C7B 1.3900 . ?
C3B C4B 1.3900 . ?
C3B H3AB 0.9500 . ?
C4B C5B 1.3900 . ?
C4B Br1B 1.882(4) . ?
C5B C6B 1.3900 . ?
C5B H5AB 0.9500 . ?
C6B C7B 1.3900 . ?
C6B H6AB 0.9500 . ?
C7B H7AB 0.9500 . ?
C2C C3C 1.3900 . ?
C2C C7C 1.3900 . ?
C3C C4C 1.3900 . ?
C3C H3AC 0.9500 . ?
C4C C5C 1.3900 . ?
C4C Br1C 1.881(4) . ?
C5C C6C 1.3900 . ?
C5C H5AC 0.9500 . ?
C6C C7C 1.3900 . ?
C6C H6AC 0.9500 . ?
C7C H7AC 0.9500 . ?
O5 C8 1.273(9) . ?
O6 C8 1.271(8) . ?
C8 C9 1.480(8) . ?
C9 C10 1.389(2) . ?
C9 C14 1.391(2) . ?
C10 C11 1.389(2) . ?
C10 H3BA 0.9500 . ?
C11 C12 1.390(2) . ?
C11 Br2 1.881(3) . ?
C12 C13 1.390(2) . ?
C12 H5BA 0.9500 . ?
C13 C14 1.390(2) . ?
C13 H6BA 0.9500 . ?
C14 H7BA 0.9500 . ?
O7 C15 1.255(11) . ?
O8 C15 1.261(11) . ?
C15 C16B 1.396(19) . ?
C15 C16A 1.551(10) . ?
C16A C17A 1.3900 . ?
C16A C21A 1.3900 . ?
C17A C18A 1.3900 . ?
C17A H3CA 0.9500 . ?
C18A C19A 1.3900 . ?
C18A Br3A 1.880(3) . ?
C19A C20A 1.3900 . ?
C19A H5CA 0.9500 . ?
C20A C21A 1.3900 . ?
C20A H6CA 0.9500 . ?
C21A H7CA 0.9500 . ?
C16B C17B 1.3900 . ?
C16B C21B 1.3900 . ?
C17B C18B 1.3900 . ?
C17B Br3B 1.757(19) 3_667 ?
C17B H3CB 0.9500 . ?
C18B Br3B 1.22(3) 3_667 ?
C18B C19B 1.3900 . ?
C18B Br3B 1.881(4) . ?
C19B C20B 1.3900 . ?
C19B Br3B 1.885(19) 3_667 ?
C19B H5CB 0.9500 . ?
C20B C21B 1.3900 . ?
C20B H6CB 0.9500 . ?
C21B H7CB 0.9500 . ?
Br3B Br3B 2.255(9) 3_667 ?

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 179.1(3) . . ?
O2 U1 O5 91.7(2) . . ?
O1 U1 O5 89.2(2) . . ?
O2 U1 O3 91.9(3) . . ?
O1 U1 O3 88.4(2) . . ?
O5 U1 O3 67.98(17) . . ?
O2 U1 O4 88.2(2) . . ?
O1 U1 O4 91.2(2) . . ?
O5 U1 O4 120.63(18) . . ?
O3 U1 O4 52.69(18) . . ?
O2 U1 O7 90.3(3) . . ?
O1 U1 O7 89.3(3) . . ?
O5 U1 O7 119.79(18) . . ?
O3 U1 O7 171.87(19) . . ?
O4 U1 O7 119.58(19) . . ?
O2 U1 O6 86.7(2) . . ?
O1 U1 O6 93.9(2) . . ?
O5 U1 O6 52.89(16) . . ?
O3 U1 O6 120.76(17) . . ?
O4 U1 O6 171.59(18) . . ?
O7 U1 O6 67.19(18) . . ?
O2 U1 O8 91.0(2) . . ?
O1 U1 O8 88.1(2) . . ?
O5 U1 O8 171.43(19) . . ?
O3 U1 O8 120.1(2) . . ?
O4 U1 O8 67.6(2) . . ?
O7 U1 O8 52.0(2) . . ?
O6 U1 O8 119.19(19) . . ?
N2 Ag1 N4 133.1(2) . 4_565 ?
N2 Ag1 N3 139.8(2) . 4_565 ?
N4 Ag1 N3 71.5(2) 4_565 4_565 ?
N2 Ag1 N1 71.4(2) . . ?
N4 Ag1 N1 142.1(2) 4_565 . ?
N3 Ag1 N1 109.6(2) 4_565 . ?
C25 N1 C22 117.3(7) . . ?
C25 N1 Ag1 113.8(5) . . ?
C22 N1 Ag1 127.2(5) . . ?
C26 N2 C29 116.5(6) . . ?
C26 N2 Ag1 117.6(5) . . ?
C29 N2 Ag1 124.9(5) . . ?
C25 N3 C24 117.2(7) . . ?
C25 N3 Ag1 115.6(5) . 4_566 ?
C24 N3 Ag1 126.9(5) . 4_566 ?
C27 N4 C26 117.9(7) . . ?
C27 N4 Ag1 124.1(5) . 4_566 ?
C26 N4 Ag1 117.1(5) . 4_566 ?
N1 C22 C23 123.1(8) . . ?
N1 C22 H1A 118.5 . . ?
C23 C22 H1A 118.5 . . ?
C22 C23 C24 115.9(8) . . ?
C22 C23 H2A 122.1 . . ?
C24 C23 H2A 122.1 . . ?
N3 C24 C23 121.7(7) . . ?
N3 C24 H3A 119.1 . . ?
C23 C24 H3A 119.1 . . ?
N1 C25 N3 124.8(7) . . ?
N1 C25 C26 117.9(6) . . ?
N3 C25 C26 117.3(6) . . ?
N2 C26 N4 125.0(7) . . ?
N2 C26 C25 117.3(6) . . ?
N4 C26 C25 117.7(6) . . ?
N4 C27 C28 121.2(7) . . ?
N4 C27 H6A 119.4 . . ?
C28 C27 H6A 119.4 . . ?
C29 C28 C27 116.7(8) . . ?
C29 C28 H7A 121.7 . . ?
C27 C28 H7A 121.7 . . ?
N2 C29 C28 122.7(8) . . ?
N2 C29 H8A 118.6 . . ?
C28 C29 H8A 118.6 . . ?
C1 O3 U1 94.1(5) . . ?
C1 O4 U1 93.1(5) . . ?
O3 C1 O4 119.8(8) . . ?
O3 C1 C2B 121.6(11) . . ?
O4 C1 C2B 118.6(10) . . ?
O3 C1 C2C 124.6(14) . . ?
O4 C1 C2C 114.4(12) . . ?
O3 C1 C2A 118.4(7) . . ?
O4 C1 C2A 121.8(7) . . ?
O3 C1 U1 59.6(4) . . ?
O4 C1 U1 60.4(4) . . ?
C2B C1 U1 175.3(14) . . ?
C2C C1 U1 163.7(13) . . ?
C2A C1 U1 174.9(7) . . ?
C3A C2A C7A 120.0 . . ?
C3A C2A C1 120.9(6) . . ?
C7A C2A C1 118.8(6) . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3AA 120.0 . . ?
C2A C3A H3AA 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A Br1A 120.3(3) . . ?
C5A C4A Br1A 119.5(3) . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5AA 120.0 . . ?
C4A C5A H5AA 120.0 . . ?
C5A C6A C7A 120.0 . . ?
C5A C6A H6AA 120.0 . . ?
C7A C6A H6AA 120.0 . . ?
C6A C7A C2A 120.0 . . ?
C6A C7A H7AA 120.0 . . ?
C2A C7A H7AA 120.0 . . ?
Br1A Br1A C4A 123.3(5) 3_765 . ?
C1 C2B C3B 121.2(12) . . ?
C1 C2B C7B 118.7(12) . . ?
C3B C2B C7B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3AB 120.0 . . ?
C2B C3B H3AB 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B Br1B 119.9(4) . . ?
C5B C4B Br1B 119.0(4) . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5AB 120.0 . . ?
C4B C5B H5AB 120.0 . . ?
C5B C6B C7B 120.0 . . ?
C5B C6B H6AB 120.0 . . ?
C7B C6B H6AB 120.0 . . ?
C6B C7B C2B 120.0 . . ?
C6B C7B H7AB 120.0 . . ?
C2B C7B H7AB 120.0 . . ?
C1 C2C C3C 123.2(13) . . ?
C1 C2C C7C 116.7(13) . . ?
C3C C2C C7C 120.0 . . ?
C4C C3C C2C 120.0 . . ?
C4C C3C H3AC 120.0 . . ?
C2C C3C H3AC 120.0 . . ?
C5C C4C C3C 120.0 . . ?
C5C C4C Br1C 119.5(3) . . ?
C3C C4C Br1C 120.3(3) . . ?
C4C C5C C6C 120.0 . . ?
C4C C5C H5AC 120.0 . . ?
C6C C5C H5AC 120.0 . . ?
C7C C6C C5C 120.0 . . ?
C7C C6C H6AC 120.0 . . ?
C5C C6C H6AC 120.0 . . ?
C6C C7C C2C 120.0 . . ?
C6C C7C H7AC 120.0 . . ?
C2C C7C H7AC 120.0 . . ?
C8 O5 U1 94.7(4) . . ?
C8 O6 U1 92.7(4) . . ?
O6 C8 O5 119.2(6) . . ?
O6 C8 C9 121.1(6) . . ?
O5 C8 C9 119.7(6) . . ?
O6 C8 U1 60.8(4) . . ?
O5 C8 U1 58.8(4) . . ?
C9 C8 U1 173.4(5) . . ?
C10 C9 C14 119.8(3) . . ?
C10 C9 C8 119.1(4) . . ?
C14 C9 C8 121.0(4) . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H3BA 120.1 . . ?
C9 C10 H3BA 120.1 . . ?
C10 C11 C12 120.5(2) . . ?
C10 C11 Br2 120.0(3) . . ?
C12 C11 Br2 119.5(3) . . ?
C11 C12 C13 119.6(3) . . ?
C11 C12 H5BA 120.2 . . ?
C13 C12 H5BA 120.2 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H6BA 120.0 . . ?
C12 C13 H6BA 120.0 . . ?
C13 C14 C9 120.2(3) . . ?
C13 C14 H7BA 119.9 . . ?
C9 C14 H7BA 119.9 . . ?
C15 O7 U1 94.4(5) . . ?
C15 O8 U1 93.8(5) . . ?
O7 C15 O8 119.8(7) . . ?
O7 C15 C16B 123.5(11) . . ?
O8 C15 C16B 115.4(11) . . ?
O7 C15 C16A 117.4(8) . . ?
O8 C15 C16A 122.8(8) . . ?
O7 C15 U1 59.7(4) . . ?
O8 C15 U1 60.1(4) . . ?
C16B C15 U1 168.5(13) . . ?
C16A C15 U1 176.5(7) . . ?
C17A C16A C21A 120.0 . . ?
C17A C16A C15 121.5(6) . . ?
C21A C16A C15 118.4(6) . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H3CA 120.0 . . ?
C18A C17A H3CA 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C17A C18A Br3A 120.5(3) . . ?
C19A C18A Br3A 119.5(3) . . ?
C18A C19A C20A 120.0 . . ?
C18A C19A H5CA 120.0 . . ?
C20A C19A H5CA 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A H6CA 120.0 . . ?
C19A C20A H6CA 120.0 . . ?
C20A C21A C16A 120.0 . . ?
C20A C21A H7CA 120.0 . . ?
C16A C21A H7CA 120.0 . . ?
C17B C16B C21B 120.0 . . ?
C17B C16B C15 117.1(11) . . ?
C21B C16B C15 122.3(11) . . ?
C18B C17B C16B 120.0 . . ?
C18B C17B Br3B 43.9(9) . 3_667 ?
C16B C17B Br3B 110.6(10) . 3_667 ?
C18B C17B H3CB 120.0 . . ?
C16B C17B H3CB 120.0 . . ?
Br3B C17B H3CB 111.7 3_667 . ?
Br3B C18B C17B 84.2(10) 3_667 . ?
Br3B C18B C19B 92.1(11) 3_667 . ?
C17B C18B C19B 120.0 . . ?
Br3B C18B Br3B 90.6(10) 3_667 . ?
C17B C18B Br3B 120.4(3) . . ?
C19B C18B Br3B 119.5(3) . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B Br3B 109.1(9) . 3_667 ?
C18B C19B Br3B 40.4(9) . 3_667 ?
C20B C19B H5CB 120.0 . . ?
C18B C19B H5CB 120.0 . . ?
Br3B C19B H5CB 115.7 3_667 . ?
C19B C20B C21B 120.0 . . ?
C19B C20B H6CB 120.0 . . ?
C21B C20B H6CB 120.0 . . ?
C20B C21B C16B 120.0 . . ?
C20B C21B H7CB 120.0 . . ?
C16B C21B H7CB 120.0 . . ?
C18B Br3B C18B 89.4(8) 3_667 . ?
C17B Br3B C18B 113.1(11) 3_667 . ?
C18B Br3B Br3B 56.5(11) 3_667 3_667 ?
C17B Br3B Br3B 89.6(18) 3_667 3_667 ?
C18B Br3B Br3B 32.9(8) . 3_667 ?
C19B Br3B Br3B 86.0(17) 3_667 3_667 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25 N1 C22 C23 -1.4(13) . . . . ?
Ag1 N1 C22 C23 162.5(7) . . . . ?
N1 C22 C23 C24 1.7(14) . . . . ?
C25 N3 C24 C23 -1.2(11) . . . . ?
Ag1 N3 C24 C23 -175.0(6) 4_566 . . . ?
C22 C23 C24 N3 -0.3(13) . . . . ?
C22 N1 C25 N3 -0.3(12) . . . . ?
Ag1 N1 C25 N3 -166.3(6) . . . . ?
C22 N1 C25 C26 179.2(7) . . . . ?
Ag1 N1 C25 C26 13.2(8) . . . . ?
C24 N3 C25 N1 1.5(11) . . . . ?
Ag1 N3 C25 N1 176.0(6) 4_566 . . . ?
C24 N3 C25 C26 -177.9(6) . . . . ?
Ag1 N3 C25 C26 -3.5(8) 4_566 . . . ?
C29 N2 C26 N4 1.5(11) . . . . ?
Ag1 N2 C26 N4 170.8(6) . . . . ?
C29 N2 C26 C25 -177.3(7) . . . . ?
Ag1 N2 C26 C25 -7.9(8) . . . . ?
C27 N4 C26 N2 -0.1(11) . . . . ?
Ag1 N4 C26 N2 -170.0(6) 4_566 . . . ?
C27 N4 C26 C25 178.6(7) . . . . ?
Ag1 N4 C26 C25 8.7(8) 4_566 . . . ?
N1 C25 C26 N2 -4.1(10) . . . . ?
N3 C25 C26 N2 175.4(6) . . . . ?
N1 C25 C26 N4 177.0(7) . . . . ?
N3 C25 C26 N4 -3.4(10) . . . . ?
C26 N4 C27 C28 -1.3(12) . . . . ?
Ag1 N4 C27 C28 167.8(6) 4_566 . . . ?
N4 C27 C28 C29 1.4(13) . . . . ?
C26 N2 C29 C28 -1.4(12) . . . . ?
Ag1 N2 C29 C28 -169.9(7) . . . . ?
C27 C28 C29 N2 0.1(14) . . . . ?
U1 O3 C1 O4 -5.5(8) . . . . ?
U1 O3 C1 C2B 174.7(17) . . . . ?
U1 O3 C1 C2C 161.4(17) . . . . ?
U1 O3 C1 C2A 174.6(8) . . . . ?
U1 O4 C1 O3 5.5(8) . . . . ?
U1 O4 C1 C2B -174.7(17) . . . . ?
U1 O4 C1 C2C -162.7(17) . . . . ?
U1 O4 C1 C2A -174.6(9) . . . . ?
O3 C1 C2A C3A -8.6(13) . . . . ?
O4 C1 C2A C3A 171.5(8) . . . . ?
O3 C1 C2A C7A 177.8(8) . . . . ?
O4 C1 C2A C7A -2.1(14) . . . . ?
C7A C2A C3A C4A 0.0 . . . . ?
C1 C2A C3A C4A -173.6(13) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C2A C3A C4A Br1A 174.3(12) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
Br1A C4A C5A C6A -174.3(12) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C5A C6A C7A C2A 0.0 . . . . ?
C3A C2A C7A C6A 0.0 . . . . ?
C1 C2A C7A C6A 173.7(13) . . . . ?
C3A C4A Br1A Br1A -126.9(7) . . . 3_765 ?
C5A C4A Br1A Br1A 47.4(11) . . . 3_765 ?
O3 C1 C2B C3B -172.1(12) . . . . ?
O4 C1 C2B C3B 8(3) . . . . ?
O3 C1 C2B C7B 3(2) . . . . ?
O4 C1 C2B C7B -176.4(12) . . . . ?
C1 C2B C3B C4B 175(3) . . . . ?
C7B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C4B Br1B -168.0(18) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
Br1B C4B C5B C6B 168.1(18) . . . . ?
C4B C5B C6B C7B 0.0 . . . . ?
C5B C6B C7B C2B 0.0 . . . . ?
C1 C2B C7B C6B -176(3) . . . . ?
C3B C2B C7B C6B 0.0 . . . . ?
O3 C1 C2C C3C -148.2(17) . . . . ?
O4 C1 C2C C3C 19(3) . . . . ?
U1 C1 C2C C3C -48(7) . . . . ?
O3 C1 C2C C7C 35(3) . . . . ?
O4 C1 C2C C7C -157.6(15) . . . . ?
U1 C1 C2C C7C 135(4) . . . . ?
C1 C2C C3C C4C -177(3) . . . . ?
C7C C2C C3C C4C 0.0 . . . . ?
C2C C3C C4C C5C 0.0 . . . . ?
C2C C3C C4C Br1C -176(3) . . . . ?
C3C C4C C5C C6C 0.0 . . . . ?
Br1C C4C C5C C6C 176(3) . . . . ?
C4C C5C C6C C7C 0.0 . . . . ?
C5C C6C C7C C2C 0.0 . . . . ?
C1 C2C C7C C6C 177(3) . . . . ?
C3C C2C C7C C6C 0.0 . . . . ?
U1 O6 C8 O5 7.0(7) . . . . ?
U1 O6 C8 C9 -172.6(6) . . . . ?
U1 O5 C8 O6 -7.2(8) . . . . ?
U1 O5 C8 C9 172.5(6) . . . . ?
O6 C8 C9 C10 -177.3(7) . . . . ?
O5 C8 C9 C10 3.1(11) . . . . ?
O6 C8 C9 C14 5.1(12) . . . . ?
O5 C8 C9 C14 -174.5(7) . . . . ?
C14 C9 C10 C11 1.4(12) . . . . ?
C8 C9 C10 C11 -176.3(8) . . . . ?
C9 C10 C11 C12 -1.2(14) . . . . ?
C9 C10 C11 Br2 178.6(6) . . . . ?
C10 C11 C12 C13 -0.1(13) . . . . ?
Br2 C11 C12 C13 -179.9(6) . . . . ?
C11 C12 C13 C14 1.1(12) . . . . ?
C12 C13 C14 C9 -0.9(12) . . . . ?
C10 C9 C14 C13 -0.4(12) . . . . ?
C8 C9 C14 C13 177.2(7) . . . . ?
U1 O7 C15 O8 0.6(9) . . . . ?
U1 O7 C15 C16B 166.9(15) . . . . ?
U1 O7 C15 C16A -177.8(7) . . . . ?
U1 O8 C15 O7 -0.6(9) . . . . ?
U1 O8 C15 C16B -168.0(13) . . . . ?
U1 O8 C15 C16A 177.7(8) . . . . ?
O7 C15 C16A C17A -12.4(13) . . . . ?
O8 C15 C16A C17A 169.2(8) . . . . ?
O7 C15 C16A C21A 170.3(7) . . . . ?
O8 C15 C16A C21A -8.0(12) . . . . ?
C21A C16A C17A C18A 0.0 . . . . ?
C15 C16A C17A C18A -177.2(9) . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C16A C17A C18A Br3A -179.1(8) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
Br3A C18A C19A C20A 179.1(8) . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C19A C20A C21A C16A 0.0 . . . . ?
C17A C16A C21A C20A 0.0 . . . . ?
C15 C16A C21A C20A 177.3(9) . . . . ?
O7 C15 C16B C17B -16(2) . . . . ?
O8 C15 C16B C17B 150.8(14) . . . . ?
U1 C15 C16B C17B 86(5) . . . . ?
O7 C15 C16B C21B 155.1(13) . . . . ?
O8 C15 C16B C21B -38.1(18) . . . . ?
U1 C15 C16B C21B -103(5) . . . . ?
C21B C16B C17B C18B 0.0 . . . . ?
C15 C16B C17B C18B 171(2) . . . . ?
C21B C16B C17B Br3B 47.7(8) . . . 3_667 ?
C15 C16B C17B Br3B -140.9(19) . . . 3_667 ?
C16B C17B C18B Br3B 89.1(12) . . . 3_667 ?
C16B C17B C18B C19B 0.0 . . . . ?
Br3B C17B C18B C19B -89.1(12) 3_667 . . . ?
C16B C17B C18B Br3B 176(2) . . . . ?
Br3B C17B C18B Br3B 87.3(13) 3_667 . . . ?
Br3B C18B C19B C20B -84.5(10) 3_667 . . . ?
C17B C18B C19B C20B 0.0 . . . . ?
Br3B C18B C19B C20B -176(2) . . . . ?
C17B C18B C19B Br3B 84.5(10) . . . 3_667 ?
Br3B C18B C19B Br3B -91.9(14) . . . 3_667 ?
C18B C19B C20B C21B 0.0 . . . . ?
Br3B C19B C20B C21B -43.1(8) 3_667 . . . ?
C19B C20B C21B C16B 0.0 . . . . ?
C17B C16B C21B C20B 0.0 . . . . ?
C15 C16B C21B C20B -171(2) . . . . ?
Br3B C18B Br3B C18B 0.0(10) 3_667 . . 3_667 ?
C17B C18B Br3B C18B -83.7(18) . . . 3_667 ?
C19B C18B Br3B C18B 93(2) . . . 3_667 ?
Br3B C18B Br3B C17B -47.5(18) 3_667 . . 3_667 ?
C17B C18B Br3B C17B -131(3) . . . 3_667 ?
C19B C18B Br3B C17B 45.3(17) . . . 3_667 ?
Br3B C18B Br3B C19B 43.3(19) 3_667 . . 3_667 ?
C17B C18B Br3B C19B -40.4(18) . . . 3_667 ?
C19B C18B Br3B C19B 136(3) . . . 3_667 ?
C17B C18B Br3B Br3B -83.7(13) . . . 3_667 ?
C19B C18B Br3B Br3B 92.8(15) . . . 3_667 ?

_refine_diff_density_max         3.006
_refine_diff_density_min         -2.193
_refine_diff_density_rms         0.165

####################################################################### 
# 
# 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_Cmpd11_DMB2_23_A
_database_code_depnum_ccdc_archive 'CCDC 2160098'
loop_
_audit_author_name
_audit_author_address
'Dominique Brager'
;The George Washington University
United States of America
;
_audit_update_record             
;
2022-05-20 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C9 H4 F O8 U, C8 H6 Ag N4'
_chemical_formula_sum            'C17 H10 Ag F N4 O8 U'
_exptl_crystal_recrystallization_method hydrothermal
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         763.19

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.7834(3)
_cell_length_b                   9.9477(3)
_cell_length_c                   11.9626(3)
_cell_angle_alpha                100.0090(10)
_cell_angle_beta                 111.5460(10)
_cell_angle_gamma                106.7520(10)
_cell_volume                     984.48(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6420
_cell_measurement_theta_min      4.504
_cell_measurement_theta_max      52.730
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.575
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    9.274
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5380
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            11684
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.252
_diffrn_reflns_theta_max         26.396
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4035
_reflns_number_gt                3745
_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 Instrument Service vV6.2.12'
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'shelXle (C.B. Huebschle, rev 958)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0155P)²+0.4535P] 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         4035
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0226
_refine_ls_wR_factor_ref         0.0434
_refine_ls_wR_factor_gt          0.0424
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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 0.67026(2) 0.74137(2) 0.90180(2) 0.01311(5) Uani 1 1 d . . . . .
Ag1 Ag 0.03667(4) 0.45458(4) 0.75462(3) 0.02434(8) Uani 1 1 d . . . . .
F1 F 0.1050(3) 0.8298(3) 0.8152(2) 0.0265(6) Uani 1 1 d . . . . .
O1 O 0.7359(3) 0.6062(3) 0.8479(2) 0.0196(6) Uani 1 1 d . . . . .
O2 O 0.6070(3) 0.8742(3) 0.9630(2) 0.0176(6) Uani 1 1 d . . . . .
O3 O 0.4251(3) 0.5491(3) 0.8638(2) 0.0176(6) Uani 1 1 d . . . . .
O4 O 0.5121(3) 0.7151(3) 0.6986(2) 0.0180(6) Uani 1 1 d . . . . .
O5 O 0.4911(4) 0.7989(4) 0.5344(3) 0.0314(8) Uani 1 1 d . . . . .
O6 O 0.8347(3) 0.9313(3) 0.8534(2) 0.0180(6) Uani 1 1 d . . . . .
O7 O 1.0654(3) 1.1249(3) 0.9278(2) 0.0171(6) Uani 1 1 d . . . . .
N1 N 0.1128(4) 0.4141(4) 0.5991(3) 0.0173(7) Uani 1 1 d . . . . .
N2 N 0.1120(4) 0.4705(4) 0.4145(3) 0.0183(7) Uani 1 1 d . . . . .
N3 N -0.1184(4) 0.3578(4) 0.8474(3) 0.0172(7) Uani 1 1 d . . . . .
N4 N -0.1527(4) 0.3917(3) 1.0349(3) 0.0152(7) Uani 1 1 d . . . . .
C1 C 0.4241(5) 0.4731(4) 0.9378(4) 0.0153(8) Uani 1 1 d . . . . .
C2 C 0.4543(5) 0.7819(4) 0.6198(4) 0.0182(9) Uani 1 1 d . . . . .
C3 C 0.3353(4) 0.8406(4) 0.6367(3) 0.0157(8) Uani 1 1 d . . . . .
C4 C 0.2711(5) 0.8039(4) 0.7191(4) 0.0168(8) Uani 1 1 d . . . . .
H4 H 0.298091 0.737672 0.763351 0.020 Uiso 1 1 calc R U . . .
C5 C 0.1677(5) 0.8660(4) 0.7346(4) 0.0191(9) Uani 1 1 d . . . . .
C6 C 0.1242(5) 0.9622(5) 0.6736(4) 0.0273(10) Uani 1 1 d . . . . .
H6 H 0.054267 1.004565 0.687958 0.033 Uiso 1 1 calc R U . . .
C7 C 0.1867(5) 0.9952(5) 0.5898(4) 0.0256(10) Uani 1 1 d . . . . .
H7 H 0.157548 1.060210 0.544926 0.031 Uiso 1 1 calc R U . . .
C8 C 0.2908(5) 0.9349(4) 0.5707(4) 0.0209(9) Uani 1 1 d . . . . .
H8 H 0.331671 0.958065 0.512594 0.025 Uiso 1 1 calc R U . . .
O8 O 0.3115(3) 0.3593(3) 0.9206(2) 0.0171(6) Uani 1 1 d . . . . .
C9 C 0.9713(5) 1.0158(4) 0.9362(4) 0.0152(8) Uani 1 1 d . . . . .
C10 C 0.0614(4) 0.4680(4) 0.5037(3) 0.0150(8) Uani 1 1 d . . . . .
C11 C 0.2228(5) 0.4145(5) 0.4204(4) 0.0239(9) Uani 1 1 d . . . . .
H11 H 0.262727 0.417026 0.359102 0.029 Uiso 1 1 calc R U . . .
C12 C 0.2801(5) 0.3536(5) 0.5135(4) 0.0252(10) Uani 1 1 d . . . . .
H12 H 0.356828 0.311805 0.516614 0.030 Uiso 1 1 calc R U . . .
C13 C 0.2211(5) 0.3557(5) 0.6024(4) 0.0226(9) Uani 1 1 d . . . . .
H13 H 0.258603 0.314411 0.667770 0.027 Uiso 1 1 calc R U . . .
C14 C -0.0746(4) 0.4310(4) 0.9680(3) 0.0122(8) Uani 1 1 d . . . . .
C15 C -0.2860(5) 0.2691(4) 0.9750(4) 0.0212(9) Uani 1 1 d . . . . .
H15 H -0.343561 0.236012 1.020553 0.025 Uiso 1 1 calc R U . . .
C16 C -0.3421(5) 0.1903(5) 0.8518(4) 0.0238(9) Uani 1 1 d . . . . .
H16 H -0.438835 0.105600 0.810306 0.029 Uiso 1 1 calc R U . . .
C17 C -0.2537(5) 0.2377(5) 0.7895(4) 0.0242(10) Uani 1 1 d . . . . .
H17 H -0.289442 0.184065 0.703481 0.029 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 1.770(3) . ?
U1 O1 1.771(3) . ?
U1 O4 2.271(3) . ?
U1 O6 2.410(2) . ?
U1 O7 2.412(3) 2_777 ?
U1 O3 2.423(3) . ?
U1 O8 2.472(2) 2_667 ?
Ag1 N1 2.261(3) . ?
Ag1 N3 2.286(3) . ?
Ag1 N4 2.351(3) 2_567 ?
Ag1 N2 2.398(3) 2_566 ?
F1 C5 1.364(4) . ?
O3 C1 1.262(4) . ?
O4 C2 1.301(4) . ?
O5 C2 1.224(4) . ?
O6 C9 1.251(5) . ?
O7 C9 1.250(4) . ?
N1 C10 1.338(5) . ?
N1 C13 1.339(5) . ?
N2 C10 1.332(5) . ?
N2 C11 1.340(5) . ?
N3 C17 1.337(5) . ?
N3 C14 1.340(5) . ?
N4 C14 1.328(5) . ?
N4 C15 1.340(5) . ?
C1 O8 1.253(4) . ?
C1 C1 1.532(8) 2_667 ?
C2 C3 1.504(5) . ?
C3 C8 1.390(5) . ?
C3 C4 1.395(5) . ?
C4 C5 1.378(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(6) . ?
C6 C7 1.391(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C9 1.544(7) 2_777 ?
C10 C10 1.496(8) 2_566 ?
C11 C12 1.376(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C14 1.503(7) 2_567 ?
C15 C16 1.358(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?

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 177.05(11) . . ?
O2 U1 O4 92.41(11) . . ?
O1 U1 O4 90.26(11) . . ?
O2 U1 O6 88.25(10) . . ?
O1 U1 O6 93.60(11) . . ?
O4 U1 O6 76.60(9) . . ?
O2 U1 O7 89.56(11) . 2_777 ?
O1 U1 O7 89.05(11) . 2_777 ?
O4 U1 O7 143.37(9) . 2_777 ?
O6 U1 O7 66.90(9) . 2_777 ?
O2 U1 O3 88.85(11) . . ?
O1 U1 O3 90.42(11) . . ?
O4 U1 O3 78.95(9) . . ?
O6 U1 O3 155.23(9) . . ?
O7 U1 O3 137.68(8) 2_777 . ?
O2 U1 O8 90.65(10) . 2_667 ?
O1 U1 O8 86.44(10) . 2_667 ?
O4 U1 O8 144.54(9) . 2_667 ?
O6 U1 O8 138.83(9) . 2_667 ?
O7 U1 O8 71.94(8) 2_777 2_667 ?
O3 U1 O8 65.79(8) . 2_667 ?
N1 Ag1 N3 147.34(12) . . ?
N1 Ag1 N4 137.11(11) . 2_567 ?
N3 Ag1 N4 72.12(11) . 2_567 ?
N1 Ag1 N2 71.61(11) . 2_566 ?
N3 Ag1 N2 109.74(11) . 2_566 ?
N4 Ag1 N2 119.87(11) 2_567 2_566 ?
C1 O3 U1 120.6(2) . . ?
C2 O4 U1 145.8(3) . . ?
C9 O6 U1 120.0(2) . . ?
C9 O7 U1 119.9(2) . 2_777 ?
C10 N1 C13 116.7(3) . . ?
C10 N1 Ag1 118.0(3) . . ?
C13 N1 Ag1 124.8(3) . . ?
C10 N2 C11 117.6(3) . . ?
C10 N2 Ag1 114.1(3) . 2_566 ?
C11 N2 Ag1 127.7(3) . 2_566 ?
C17 N3 C14 117.1(3) . . ?
C17 N3 Ag1 125.3(3) . . ?
C14 N3 Ag1 117.5(2) . . ?
C14 N4 C15 116.3(3) . . ?
C14 N4 Ag1 115.5(2) . 2_567 ?
C15 N4 Ag1 128.2(2) . 2_567 ?
O8 C1 O3 126.8(4) . . ?
O8 C1 C1 116.9(4) . 2_667 ?
O3 C1 C1 116.3(4) . 2_667 ?
O5 C2 O4 123.9(4) . . ?
O5 C2 C3 119.2(3) . . ?
O4 C2 C3 116.9(3) . . ?
C8 C3 C4 119.6(4) . . ?
C8 C3 C2 119.4(3) . . ?
C4 C3 C2 121.0(3) . . ?
C5 C4 C3 118.3(4) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
F1 C5 C6 118.1(4) . . ?
F1 C5 C4 118.2(3) . . ?
C6 C5 C4 123.6(4) . . ?
C5 C6 C7 117.2(4) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 H6 121.4 . . ?
C8 C7 C6 121.2(4) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C3 119.9(4) . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
C1 O8 U1 118.8(2) . 2_667 ?
O7 C9 O6 127.1(3) . . ?
O7 C9 C9 116.4(4) . 2_777 ?
O6 C9 C9 116.5(4) . 2_777 ?
N2 C10 N1 125.1(4) . . ?
N2 C10 C10 116.9(4) . 2_566 ?
N1 C10 C10 118.0(4) . 2_566 ?
N2 C11 C12 121.4(4) . . ?
N2 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 117.2(4) . . ?
C11 C12 H12 121.4 . . ?
C13 C12 H12 121.4 . . ?
N1 C13 C12 122.0(4) . . ?
N1 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
N4 C14 N3 125.2(3) . . ?
N4 C14 C14 117.6(4) . 2_567 ?
N3 C14 C14 117.2(4) . 2_567 ?
N4 C15 C16 122.6(4) . . ?
N4 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 117.5(4) . . ?
C15 C16 H16 121.2 . . ?
C17 C16 H16 121.2 . . ?
N3 C17 C16 121.3(4) . . ?
N3 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?

_refine_diff_density_max         1.098
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.133

