#------------------------------------------------------------------------------
#$Date: 2022-06-24 02:16:54 +0300 (Fri, 24 Jun 2022) $
#$Revision: 276211 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/05/7710576.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_7710576
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         'C88 H48 Ag4 Br16 N18 O28 U3'
_chemical_formula_sum            'C88 H48 Ag4 Br16 N18 O28 U3'
_chemical_formula_weight         4229.42
_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                91.656(2)
_cell_angle_beta                 104.090(2)
_cell_angle_gamma                101.520(2)
_cell_formula_units_Z            1
_cell_length_a                   11.4685(6)
_cell_length_b                   12.0683(6)
_cell_length_c                   20.6348(10)
_cell_measurement_reflns_used    9834
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.569
_cell_measurement_theta_min      4.524
_cell_volume                     2705.2(2)
_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      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0427
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49394
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         1.934
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    11.173
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.596
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1950
_exptl_crystal_recrystallization_method hydrothermal
_exptl_crystal_size_max          0.371
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.118
_refine_diff_density_max         1.527
_refine_diff_density_min         -1.424
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         12863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0147P)²+6.6682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0590
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11452
_reflns_number_total             12863
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01161a2.cif
_cod_data_source_block           Cmpd3_DMB2_19_C
_cod_database_code               7710576
_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 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 . . .
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'
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 . . ?
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 . ?
