#------------------------------------------------------------------------------
#$Date: 2022-06-24 02:16:54 +0300 (Fri, 24 Jun 2022) $
#$Revision: 276211 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/05/7710574.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7710574
loop_
_publ_author_name
'Brager, Dominique M.'
'Marwitz, Alexander C.'
'Cahill, Christopher L.'
_publ_section_title
;
 A spectroscopic, structural, and computational study of Ag-oxo
 interactions in Ag⁺/UO₂²⁺ complexes.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt01161a
_journal_year                    2022
_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'
_chemical_formula_weight         3518.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2022-05-20 deposited with the CCDC.	2022-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.192(4)
_cell_angle_beta                 104.416(3)
_cell_angle_gamma                100.396(3)
_cell_formula_units_Z            1
_cell_length_a                   11.3416(11)
_cell_length_b                   11.9769(11)
_cell_length_c                   20.173(2)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    106(2)
_cell_measurement_theta_max      54.275
_cell_measurement_theta_min      4.620
_cell_volume                     2607.0(4)
_computing_cell_refinement       'APEX3 v2019.1-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.12'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_publication_material  'shelXle (C.B. Huebschle, rev 958)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      106(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45689
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         2.066
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    5.872
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.241
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             1662
_exptl_crystal_recrystallization_method hydrothermal
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.091
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         11063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0150P)²+2.4533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0547
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9229
_reflns_number_total             11063
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01161a2.cif
_cod_data_source_block           DMB2_38_D_0m_a
_cod_database_code               7710574
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . .
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'
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 . . ?
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 . ?
