#------------------------------------------------------------------------------
#$Date: 2025-09-03 20:09:22 +0200 (Wed 03 de Sep de 2025) $
#$Revision: 301993 $
#$URL: svn://www.crystallography.net/cod/cif/3/00/05/3000550.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_3000550
loop_
_publ_author_name
'López-Chamorro, Carmen'
'Pérez-Romero, Antonio'
'Domínguez-Martín, Alicia'
'Javornik, Uroš'
'Palacios, Oscar'
'Plavec, Janez'
'Galindo, Miguel A'
_publ_section_title
;
 Silver Binding Dichotomy for 7-Deazaadenine/Thymine: Preference for
 Watson-Crick Pairing over Homobase Interactions in DNA.
;
_journal_issue                   28
_journal_name_full               'Inorganic chemistry'
_journal_page_first              14455
_journal_page_last               14465
_journal_paper_doi               10.1021/acs.inorgchem.5c01762
_journal_volume                  64
_journal_year                    2025
_chemical_formula_moiety         'C36 H48 Ag4 N16 4+, 4(Cl O4 -)'
_chemical_formula_sum            'C36 H48 Ag4 Cl4 N16 O16'
_chemical_formula_weight         1534.18
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                68.714(2)
_cell_angle_beta                 79.691(2)
_cell_angle_gamma                77.351(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2261(4)
_cell_length_b                   15.8333(8)
_cell_length_c                   18.3459(9)
_cell_measurement_reflns_used    439
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.91
_cell_measurement_theta_min      2.77
_cell_volume                     2421.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55134
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        23.315
_diffrn_reflns_theta_max         23.315
_diffrn_reflns_theta_min         2.276
_exptl_absorpt_coefficient_mu    1.902
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         7015
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0322
_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)+(0.0200P)²+14.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0764
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6132
_reflns_number_total             7015
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            5_tetramer_x.cif
_cod_data_source_block           MB20
_cod_depositor_comments
;Extending hold period by 12 months (from 2024-12-14 to 2025-12-14)

 Changing the occupancy of the two parts of the disordered region of the
 structure.

 Releasing structure 3000550 into public domain as published material.
;
_cod_database_code               3000550
_cod_database_fobs_code          3000550
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.919
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
Ag1 Ag 0.28998(4) 0.52935(2) 0.01450(2) 0.01549(10) Uani 1 1 d . . . . .
Ag2 Ag 0.43982(4) 0.70754(3) 0.21026(2) 0.01909(10) Uani 1 1 d . . . . .
Ag3 Ag 0.16842(4) 0.44330(3) 0.47549(2) 0.01808(10) Uani 1 1 d . . . . .
Ag4 Ag -0.04213(4) 0.29361(3) 0.27944(2) 0.01641(10) Uani 1 1 d . . . . .
N1A N 0.4214(4) 0.6278(3) 0.0095(2) 0.0128(9) Uani 1 1 d . . . . .
C2A C 0.4134(5) 0.6440(3) 0.0784(3) 0.0166(11) Uani 1 1 d . . . . .
H2A H 0.356092 0.608073 0.122550 0.020 Uiso 1 1 calc R U . . .
N3A N 0.4771(4) 0.7043(3) 0.0903(2) 0.0132(9) Uani 1 1 d . . . . .
C4A C 0.5528(5) 0.7556(3) 0.0247(3) 0.0124(10) Uani 1 1 d . . . . .
C5A C 0.5631(5) 0.7479(3) -0.0497(3) 0.0127(10) Uani 1 1 d . . . . .
C6A C 0.4989(5) 0.6793(3) -0.0554(3) 0.0138(10) Uani 1 1 d . . . . .
N6A N 0.5155(5) 0.6597(3) -0.1215(2) 0.0183(9) Uani 1 1 d . . . . .
H61A H 0.476625 0.614066 -0.122405 0.022 Uiso 1 1 calc R U . . .
H62A H 0.565445 0.692270 -0.164257 0.022 Uiso 1 1 calc R U . . .
C7A C 0.6517(5) 0.8138(3) -0.1024(3) 0.0162(11) Uani 1 1 d . . . . .
H7A H 0.676501 0.825852 -0.157366 0.019 Uiso 1 1 calc R U . . .
C8A C 0.6938(5) 0.8559(3) -0.0585(3) 0.0162(11) Uani 1 1 d . . . . .
H8A H 0.754717 0.902368 -0.078185 0.019 Uiso 1 1 calc R U . . .
N9A N 0.6335(5) 0.8205(3) 0.0198(2) 0.0155(9) Uani 1 1 d . . . . .
C10A C 0.6658(6) 0.8376(3) 0.0894(3) 0.0170(11) Uani 1 1 d . . . . .
H01A H 0.718216 0.779720 0.124696 0.020 Uiso 1 1 calc R U . . .
H02A H 0.570088 0.855402 0.118679 0.020 Uiso 1 1 calc R U . . .
C11A C 0.7610(6) 0.9124(4) 0.0681(3) 0.0197(11) Uani 1 1 d . . . . .
H11A H 0.805342 0.905985 0.115508 0.024 Uiso 1 1 calc R U . . .
H12A H 0.844064 0.902638 0.028057 0.024 Uiso 1 1 calc R U . . .
C12A C 0.6770(7) 1.0091(4) 0.0367(3) 0.0284(13) Uani 1 1 d . . . . .
H21A H 0.632488 1.016329 -0.010323 0.043 Uiso 1 1 calc R U . . .
H22A H 0.746131 1.052844 0.023061 0.043 Uiso 1 1 calc R U . . .
H23A H 0.597920 1.020791 0.076974 0.043 Uiso 1 1 calc R U . . .
N1B N 0.2921(4) 0.5522(3) 0.4493(2) 0.0138(9) Uani 1 1 d . . . . .
C2B C 0.3290(5) 0.5948(3) 0.3714(3) 0.0161(11) Uani 1 1 d . . . . .
H2B H 0.288601 0.576842 0.336213 0.019 Uiso 1 1 calc R U . . .
N3B N 0.4153(4) 0.6587(3) 0.3389(2) 0.0135(9) Uani 1 1 d . . . . .
C4B C 0.4729(5) 0.6800(3) 0.3923(3) 0.0146(11) Uani 1 1 d . . . . .
C5B C 0.4421(5) 0.6414(3) 0.4743(3) 0.0136(10) Uani 1 1 d . . . . .
C6B C 0.3451(5) 0.5765(3) 0.5025(3) 0.0134(10) Uani 1 1 d . . . . .
N6B N 0.3054(5) 0.5360(3) 0.5786(2) 0.0189(9) Uani 1 1 d . . . . .
H61B H 0.246325 0.494610 0.593705 0.023 Uiso 1 1 calc R U . . .
H62B H 0.338257 0.550593 0.613922 0.023 Uiso 1 1 calc R U . . .
C7B C 0.5231(5) 0.6805(3) 0.5096(3) 0.0174(11) Uani 1 1 d . . . . .
H7B H 0.523972 0.668487 0.564137 0.021 Uiso 1 1 calc R U . . .
C8B C 0.5996(6) 0.7391(4) 0.4479(3) 0.0215(12) Uani 1 1 d . . . . .
H8B H 0.664514 0.774987 0.453415 0.026 Uiso 1 1 calc R U . . .
N9B N 0.5697(5) 0.7392(3) 0.3766(2) 0.0188(9) Uani 1 1 d . . . . .
C10B C 0.6358(6) 0.7921(4) 0.2985(3) 0.0276(13) Uani 1 1 d D . . . .
H01B H 0.631241 0.762416 0.259998 0.033 Uiso 0.6667 1 calc R U P A 1
H02B H 0.742114 0.792258 0.300693 0.033 Uiso 0.6667 1 calc R U P A 1
H01' H 0.570575 0.796446 0.259409 0.033 Uiso 0.3333 1 calc R U P B 2
H02' H 0.733257 0.755649 0.286891 0.033 Uiso 0.3333 1 calc R U P B 2
C11B C 0.5552(10) 0.8876(5) 0.2724(5) 0.035(2) Uani 0.6667 1 d D . P C 1
H11B H 0.446483 0.887095 0.278719 0.041 Uiso 0.6667 1 calc R U P C 1
H12B H 0.586351 0.917781 0.215914 0.041 Uiso 0.6667 1 calc R U P C 1
C12B C 0.5853(12) 0.9411(7) 0.3184(5) 0.040(2) Uani 0.6667 1 d D . P C 1
H21B H 0.690221 0.949362 0.306212 0.048 Uiso 0.6667 1 calc R U P C 1
H22B H 0.565027 0.907774 0.374755 0.048 Uiso 0.6667 1 calc R U P C 1
H23B H 0.520650 1.001356 0.304496 0.048 Uiso 0.6667 1 calc R U P C 1
C11' C 0.6619(17) 0.8894(7) 0.2840(10) 0.023(4) Uiso 0.3333 1 d D . P C 2
H11' H 0.707436 0.887891 0.329531 0.028 Uiso 0.3333 1 calc R U P C 2
H12' H 0.736065 0.906098 0.237194 0.028 Uiso 0.3333 1 calc R U P C 2
C12' C 0.527(2) 0.9655(15) 0.2715(16) 0.062(7) Uiso 0.3333 1 d D . P C 2
H21' H 0.481047 0.969224 0.225945 0.074 Uiso 0.3333 1 calc R U P C 2
H22' H 0.558081 1.024195 0.262090 0.074 Uiso 0.3333 1 calc R U P C 2
H23' H 0.454004 0.952136 0.318465 0.074 Uiso 0.3333 1 calc R U P C 2
N1C N 0.0447(4) 0.3407(3) 0.4832(2) 0.0134(9) Uani 1 1 d . . . . .
C2C C 0.0254(5) 0.3339(3) 0.4139(3) 0.0157(11) Uani 1 1 d . . . . .
H2C H 0.069775 0.374562 0.367329 0.019 Uiso 1 1 calc R U . . .
N3C N -0.0487(4) 0.2768(3) 0.4046(2) 0.0124(9) Uani 1 1 d . . . . .
C4C C -0.1090(5) 0.2198(3) 0.4727(3) 0.0129(10) Uani 1 1 d . . . . .
C5C C -0.0928(5) 0.2177(3) 0.5476(3) 0.0129(10) Uani 1 1 d . . . . .
C6C C -0.0117(5) 0.2818(3) 0.5514(3) 0.0136(10) Uani 1 1 d . . . . .
N6C N 0.0114(5) 0.2846(3) 0.6202(2) 0.0197(10) Uani 1 1 d . . . . .
H61C H 0.063236 0.324605 0.621205 0.024 Uiso 1 1 calc R U . . .
H62C H -0.025136 0.246461 0.664524 0.024 Uiso 1 1 calc R U . . .
C7C C -0.1733(5) 0.1511(3) 0.6038(3) 0.0170(11) Uani 1 1 d . . . . .
H7C H -0.183537 0.135088 0.659432 0.020 Uiso 1 1 calc R U . . .
C8C C -0.2325(6) 0.1151(3) 0.5619(3) 0.0193(11) Uani 1 1 d . . . . .
H8C H -0.292418 0.068219 0.584215 0.023 Uiso 1 1 calc R U . . .
N9C N -0.1941(4) 0.1558(3) 0.4816(2) 0.0157(9) Uani 1 1 d . . . . .
C10C C -0.2552(6) 0.1422(3) 0.4179(3) 0.0182(11) Uani 1 1 d . . . . .
H01C H -0.177277 0.146884 0.372490 0.022 Uiso 1 1 calc R U . . .
H02C H -0.340463 0.192078 0.400314 0.022 Uiso 1 1 calc R U . . .
C11C C -0.3068(6) 0.0508(3) 0.4427(3) 0.0196(11) Uani 1 1 d . . . . .
H11C H -0.358377 0.050073 0.400025 0.024 Uiso 1 1 calc R U . . .
H12C H -0.380789 0.045072 0.489790 0.024 Uiso 1 1 calc R U . . .
C12C C -0.1832(6) -0.0322(4) 0.4613(3) 0.0256(12) Uani 1 1 d . . . . .
H21C H -0.114241 -0.030511 0.413693 0.038 Uiso 1 1 calc R U . . .
H22C H -0.226656 -0.088567 0.480255 0.038 Uiso 1 1 calc R U . . .
H23C H -0.128662 -0.031093 0.502105 0.038 Uiso 1 1 calc R U . . .
N1D N 0.1523(4) 0.4265(3) 0.0414(2) 0.0112(8) Uani 1 1 d . . . . .
C2D C 0.0973(5) 0.3941(3) 0.1180(3) 0.0137(10) Uani 1 1 d . . . . .
H2D H 0.126596 0.418436 0.152318 0.016 Uiso 1 1 calc R U . . .
N3D N 0.0073(4) 0.3324(3) 0.1507(2) 0.0124(9) Uani 1 1 d . . . . .
C4D C -0.0315(5) 0.2999(3) 0.0990(3) 0.0136(10) Uani 1 1 d . . . . .
C5D C 0.0187(5) 0.3272(3) 0.0186(3) 0.0115(10) Uani 1 1 d . . . . .
C6D C 0.1150(5) 0.3933(3) -0.0102(3) 0.0135(10) Uani 1 1 d . . . . .
N6D N 0.1702(5) 0.4233(3) -0.0852(2) 0.0155(9) Uani 1 1 d . . . . .
H61D H 0.230263 0.464283 -0.100974 0.019 Uiso 1 1 calc R U . . .
H62D H 0.146908 0.402352 -0.119138 0.019 Uiso 1 1 calc R U . . .
C7D C -0.0401(6) 0.2757(3) -0.0154(3) 0.0167(11) Uani 1 1 d . . . . .
H7D H -0.024795 0.279259 -0.068976 0.020 Uiso 1 1 calc R U . . .
C8D C -0.1230(6) 0.2203(4) 0.0450(3) 0.0184(11) Uani 1 1 d . . . . .
H8D H -0.175566 0.177597 0.040205 0.022 Uiso 1 1 calc R U . . .
N9D N -0.1192(4) 0.2357(3) 0.1147(2) 0.0147(9) Uani 1 1 d . . . . .
C10D C -0.1981(6) 0.1878(3) 0.1902(3) 0.0182(11) Uani 1 1 d . . . . .
H01D H -0.300161 0.185773 0.181848 0.022 Uiso 1 1 calc R U . . .
H02D H -0.207479 0.223065 0.226156 0.022 Uiso 1 1 calc R U . . .
C11D C -0.1197(6) 0.0906(3) 0.2287(3) 0.0202(11) Uani 1 1 d . . . . .
H11D H -0.180080 0.061638 0.278490 0.024 Uiso 1 1 calc R U . . .
H12D H -0.114664 0.054752 0.193682 0.024 Uiso 1 1 calc R U . . .
C12D C 0.0368(6) 0.0851(4) 0.2464(3) 0.0244(12) Uani 1 1 d . . . . .
H21D H 0.097689 0.113506 0.197437 0.037 Uiso 1 1 calc R U . . .
H22D H 0.081494 0.020569 0.269945 0.037 Uiso 1 1 calc R U . . .
H23D H 0.032624 0.117816 0.283173 0.037 Uiso 1 1 calc R U . . .
Cl1 Cl 0.13102(14) 0.88167(8) 0.16193(7) 0.0201(3) Uani 1 1 d . . . . .
O1 O 0.0861(4) 0.9745(2) 0.1138(2) 0.0255(9) Uani 1 1 d . . . . .
O2 O 0.1483(5) 0.8211(3) 0.1181(2) 0.0325(10) Uani 1 1 d . . . . .
O3 O 0.0193(5) 0.8575(3) 0.2291(2) 0.0332(10) Uani 1 1 d . . . . .
O4 O 0.2715(4) 0.8731(3) 0.1906(2) 0.0345(10) Uani 1 1 d . . . . .
Cl2 Cl -0.00386(14) 0.57612(8) 0.25658(7) 0.0197(3) Uani 1 1 d . . . . .
O5 O -0.0453(5) 0.5593(3) 0.3404(2) 0.0291(9) Uani 1 1 d . . . . .
O6 O 0.0038(6) 0.4921(3) 0.2419(2) 0.0439(12) Uani 1 1 d . . . . .
O7 O 0.1376(5) 0.6058(3) 0.2352(2) 0.0441(12) Uani 1 1 d . . . . .
O8 O -0.1132(4) 0.6459(2) 0.2125(2) 0.0276(9) Uani 1 1 d . . . . .
Cl3 Cl 0.58897(14) 0.44603(8) 0.24390(7) 0.0188(3) Uani 1 1 d . . . . .
O9 O 0.6483(4) 0.3698(2) 0.3091(2) 0.0264(9) Uani 1 1 d . . . . .
O10 O 0.6258(5) 0.5291(3) 0.2450(2) 0.0348(10) Uani 1 1 d . . . . .
O11 O 0.4321(4) 0.4519(3) 0.2478(2) 0.0438(12) Uani 1 1 d . . . . .
O12 O 0.6600(4) 0.4314(3) 0.1708(2) 0.0255(9) Uani 1 1 d . . . . .
Cl4 Cl 0.34573(13) 0.20056(9) 0.32652(7) 0.0182(3) Uani 1 1 d . . . . .
O13 O 0.2589(4) 0.2736(3) 0.2686(2) 0.0328(10) Uani 1 1 d . . . . .
O14 O 0.3410(4) 0.2257(3) 0.3946(2) 0.0278(9) Uani 1 1 d . . . . .
O15 O 0.4971(4) 0.1882(3) 0.2908(2) 0.0311(9) Uani 1 1 d . . . . .
O16 O 0.2865(5) 0.1179(3) 0.3479(2) 0.0393(11) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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'
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
N1A Ag1 N1D 169.87(14) . .
N3A Ag2 N3B 159.80(14) . .
N1C Ag3 N1B 171.46(14) . .
N1C Ag3 Ag3 84.34(10) . 2_566
N1B Ag3 Ag3 97.22(10) . 2_566
N3D Ag4 N3C 165.34(14) . .
C6A N1A C2A 118.4(4) . .
C6A N1A Ag1 126.7(3) . .
C2A N1A Ag1 114.7(3) . .
N3A C2A N1A 126.9(4) . .
N3A C2A H2A 116.6 . .
N1A C2A H2A 116.6 . .
C2A N3A C4A 113.7(4) . .
C2A N3A Ag2 115.6(3) . .
C4A N3A Ag2 130.7(3) . .
N3A C4A N9A 126.6(4) . .
N3A C4A C5A 124.4(4) . .
N9A C4A C5A 108.9(4) . .
C6A C5A C4A 117.4(4) . .
C6A C5A C7A 135.6(4) . .
C4A C5A C7A 106.8(4) . .
N6A C6A N1A 118.6(4) . .
N6A C6A C5A 122.4(4) . .
N1A C6A C5A 118.9(4) . .
C6A N6A H61A 120.0 . .
C6A N6A H62A 120.0 . .
H61A N6A H62A 120.0 . .
C8A C7A C5A 106.8(4) . .
C8A C7A H7A 126.6 . .
C5A C7A H7A 126.6 . .
C7A C8A N9A 109.7(4) . .
C7A C8A H8A 125.2 . .
N9A C8A H8A 125.2 . .
C4A N9A C8A 107.7(4) . .
C4A N9A C10A 123.8(4) . .
C8A N9A C10A 127.9(4) . .
N9A C10A C11A 113.5(4) . .
N9A C10A H01A 108.9 . .
C11A C10A H01A 108.9 . .
N9A C10A H02A 108.9 . .
C11A C10A H02A 108.9 . .
H01A C10A H02A 107.7 . .
C12A C11A C10A 114.4(4) . .
C12A C11A H11A 108.7 . .
C10A C11A H11A 108.7 . .
C12A C11A H12A 108.7 . .
C10A C11A H12A 108.7 . .
H11A C11A H12A 107.6 . .
C11A C12A H21A 109.5 . .
C11A C12A H22A 109.5 . .
H21A C12A H22A 109.5 . .
C11A C12A H23A 109.5 . .
H21A C12A H23A 109.5 . .
H22A C12A H23A 109.5 . .
C2B N1B C6B 118.8(4) . .
C2B N1B Ag3 114.6(3) . .
C6B N1B Ag3 126.4(3) . .
N3B C2B N1B 127.3(4) . .
N3B C2B H2B 116.4 . .
N1B C2B H2B 116.4 . .
C2B N3B C4B 113.7(4) . .
C2B N3B Ag2 113.6(3) . .
C4B N3B Ag2 132.7(3) . .
N9B C4B N3B 126.9(4) . .
N9B C4B C5B 108.7(4) . .
N3B C4B C5B 124.4(4) . .
C4B C5B C6B 117.2(4) . .
C4B C5B C7B 107.7(4) . .
C6B C5B C7B 135.1(4) . .
N6B C6B N1B 118.5(4) . .
N6B C6B C5B 123.1(4) . .
N1B C6B C5B 118.4(4) . .
C6B N6B H61B 120.0 . .
C6B N6B H62B 120.0 . .
H61B N6B H62B 120.0 . .
C8B C7B C5B 105.2(4) . .
C8B C7B H7B 127.4 . .
C5B C7B H7B 127.4 . .
C7B C8B N9B 111.0(4) . .
C7B C8B H8B 124.5 . .
N9B C8B H8B 124.5 . .
C4B N9B C8B 107.5(4) . .
C4B N9B C10B 126.9(4) . .
C8B N9B C10B 125.6(4) . .
N9B C10B C11B 110.7(5) . .
N9B C10B C11' 119.0(7) . .
N9B C10B H01B 109.5 . .
C11B C10B H01B 109.5 . .
N9B C10B H02B 109.5 . .
C11B C10B H02B 109.5 . .
H01B C10B H02B 108.1 . .
N9B C10B H01' 107.6 . .
C11' C10B H01' 107.6 . .
N9B C10B H02' 107.6 . .
C11' C10B H02' 107.6 . .
H01' C10B H02' 107.0 . .
C10B C11B C12B 111.5(7) . .
C10B C11B H11B 109.3 . .
C12B C11B H11B 109.3 . .
C10B C11B H12B 109.3 . .
C12B C11B H12B 109.3 . .
H11B C11B H12B 108.0 . .
C11B C12B H21B 109.5 . .
C11B C12B H22B 109.5 . .
H21B C12B H22B 109.5 . .
C11B C12B H23B 109.5 . .
H21B C12B H23B 109.5 . .
H22B C12B H23B 109.5 . .
C12' C11' C10B 117.2(14) . .
C12' C11' H11' 108.0 . .
C10B C11' H11' 108.0 . .
C12' C11' H12' 108.0 . .
C10B C11' H12' 108.0 . .
H11' C11' H12' 107.2 . .
C11' C12' H21' 109.5 . .
C11' C12' H22' 109.5 . .
H21' C12' H22' 109.5 . .
C11' C12' H23' 109.5 . .
H21' C12' H23' 109.5 . .
H22' C12' H23' 109.5 . .
C6C N1C C2C 118.9(4) . .
C6C N1C Ag3 124.8(3) . .
C2C N1C Ag3 116.4(3) . .
N3C C2C N1C 126.7(4) . .
N3C C2C H2C 116.6 . .
N1C C2C H2C 116.6 . .
C2C N3C C4C 114.4(4) . .
C2C N3C Ag4 111.7(3) . .
C4C N3C Ag4 133.9(3) . .
N3C C4C N9C 127.7(4) . .
N3C C4C C5C 124.4(4) . .
N9C C4C C5C 107.9(4) . .
C4C C5C C6C 117.0(4) . .
C4C C5C C7C 108.2(4) . .
C6C C5C C7C 134.7(4) . .
N6C C6C N1C 119.9(4) . .
N6C C6C C5C 121.5(4) . .
N1C C6C C5C 118.6(4) . .
C6C N6C H61C 120.0 . .
C6C N6C H62C 120.0 . .
H61C N6C H62C 120.0 . .
C8C C7C C5C 105.6(4) . .
C8C C7C H7C 127.2 . .
C5C C7C H7C 127.2 . .
C7C C8C N9C 111.0(4) . .
C7C C8C H8C 124.5 . .
N9C C8C H8C 124.5 . .
C4C N9C C8C 107.3(4) . .
C4C N9C C10C 126.4(4) . .
C8C N9C C10C 125.7(4) . .
N9C C10C C11C 113.2(4) . .
N9C C10C H01C 108.9 . .
C11C C10C H01C 108.9 . .
N9C C10C H02C 108.9 . .
C11C C10C H02C 108.9 . .
H01C C10C H02C 107.7 . .
C10C C11C C12C 114.7(4) . .
C10C C11C H11C 108.6 . .
C12C C11C H11C 108.6 . .
C10C C11C H12C 108.6 . .
C12C C11C H12C 108.6 . .
H11C C11C H12C 107.6 . .
C11C C12C H21C 109.5 . .
C11C C12C H22C 109.5 . .
H21C C12C H22C 109.5 . .
C11C C12C H23C 109.5 . .
H21C C12C H23C 109.5 . .
H22C C12C H23C 109.5 . .
C2D N1D C6D 118.6(4) . .
C2D N1D Ag1 114.7(3) . .
C6D N1D Ag1 126.7(3) . .
N3D C2D N1D 127.7(4) . .
N3D C2D H2D 116.2 . .
N1D C2D H2D 116.2 . .
C2D N3D C4D 113.8(4) . .
C2D N3D Ag4 115.0(3) . .
C4D N3D Ag4 131.0(3) . .
N9D C4D N3D 127.7(4) . .
N9D C4D C5D 108.1(4) . .
N3D C4D C5D 124.1(4) . .
C4D C5D C6D 117.5(4) . .
C4D C5D C7D 107.9(4) . .
C6D C5D C7D 134.5(4) . .
N6D C6D N1D 119.2(4) . .
N6D C6D C5D 122.5(4) . .
N1D C6D C5D 118.3(4) . .
C6D N6D H61D 120.0 . .
C6D N6D H62D 120.0 . .
H61D N6D H62D 120.0 . .
C8D C7D C5D 105.7(4) . .
C8D C7D H7D 127.2 . .
C5D C7D H7D 127.2 . .
C7D C8D N9D 110.0(4) . .
C7D C8D H8D 125.0 . .
N9D C8D H8D 125.0 . .
C4D N9D C8D 108.2(4) . .
C4D N9D C10D 128.2(4) . .
C8D N9D C10D 123.6(4) . .
N9D C10D C11D 112.9(4) . .
N9D C10D H01D 109.0 . .
C11D C10D H01D 109.0 . .
N9D C10D H02D 109.0 . .
C11D C10D H02D 109.0 . .
H01D C10D H02D 107.8 . .
C12D C11D C10D 113.8(4) . .
C12D C11D H11D 108.8 . .
C10D C11D H11D 108.8 . .
C12D C11D H12D 108.8 . .
C10D C11D H12D 108.8 . .
H11D C11D H12D 107.7 . .
C11D C12D H21D 109.5 . .
C11D C12D H22D 109.5 . .
H21D C12D H22D 109.5 . .
C11D C12D H23D 109.5 . .
H21D C12D H23D 109.5 . .
H22D C12D H23D 109.5 . .
O1 Cl1 O2 110.6(2) . .
O1 Cl1 O4 109.6(2) . .
O2 Cl1 O4 109.2(2) . .
O1 Cl1 O3 108.9(2) . .
O2 Cl1 O3 110.3(2) . .
O4 Cl1 O3 108.3(2) . .
O7 Cl2 O8 109.5(3) . .
O7 Cl2 O6 110.8(3) . .
O8 Cl2 O6 109.6(2) . .
O7 Cl2 O5 108.4(2) . .
O8 Cl2 O5 110.1(2) . .
O6 Cl2 O5 108.4(2) . .
O11 Cl3 O10 111.4(3) . .
O11 Cl3 O9 110.5(2) . .
O10 Cl3 O9 109.0(2) . .
O11 Cl3 O12 109.0(2) . .
O10 Cl3 O12 108.3(2) . .
O9 Cl3 O12 108.6(2) . .
O16 Cl4 O14 110.2(2) . .
O16 Cl4 O15 109.9(3) . .
O14 Cl4 O15 109.9(2) . .
O16 Cl4 O13 109.3(3) . .
O14 Cl4 O13 109.9(2) . .
O15 Cl4 O13 107.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1A 2.143(4) .
Ag1 N1D 2.147(4) .
Ag2 N3A 2.183(4) .
Ag2 N3B 2.186(4) .
Ag3 N1C 2.133(4) .
Ag3 N1B 2.137(4) .
Ag3 Ag3 3.3791(8) 2_566
Ag4 N3D 2.202(4) .
Ag4 N3C 2.204(4) .
N1A C6A 1.356(6) .
N1A C2A 1.365(6) .
C2A N3A 1.323(6) .
C2A H2A 0.9500 .
N3A C4A 1.353(6) .
C4A N9A 1.365(6) .
C4A C5A 1.399(7) .
C5A C6A 1.388(7) .
C5A C7A 1.431(7) .
C6A N6A 1.334(6) .
N6A H61A 0.8800 .
N6A H62A 0.8800 .
C7A C8A 1.363(7) .
C7A H7A 0.9500 .
C8A N9A 1.398(6) .
C8A H8A 0.9500 .
N9A C10A 1.487(6) .
C10A C11A 1.524(7) .
C10A H01A 0.9900 .
C10A H02A 0.9900 .
C11A C12A 1.508(8) .
C11A H11A 0.9900 .
C11A H12A 0.9900 .
C12A H21A 0.9800 .
C12A H22A 0.9800 .
C12A H23A 0.9800 .
N1B C2B 1.356(6) .
N1B C6B 1.367(6) .
C2B N3B 1.326(6) .
C2B H2B 0.9500 .
N3B C4B 1.365(6) .
C4B N9B 1.355(6) .
C4B C5B 1.403(7) .
C5B C6B 1.406(7) .
C5B C7B 1.424(7) .
C6B N6B 1.328(6) .
N6B H61B 0.8800 .
N6B H62B 0.8800 .
C7B C8B 1.370(7) .
C7B H7B 0.9500 .
C8B N9B 1.385(6) .
C8B H8B 0.9500 .
N9B C10B 1.471(7) .
C10B C11B 1.476(8) .
C10B C11' 1.532(9) .
C10B H01B 0.9900 .
C10B H02B 0.9900 .
C10B H01' 0.9900 .
C10B H02' 0.9900 .
C11B C12B 1.487(8) .
C11B H11B 0.9900 .
C11B H12B 0.9900 .
C12B H21B 0.9800 .
C12B H22B 0.9800 .
C12B H23B 0.9800 .
C11' C12' 1.517(10) .
C11' H11' 0.9900 .
C11' H12' 0.9900 .
C12' H21' 0.9800 .
C12' H22' 0.9800 .
C12' H23' 0.9800 .
N1C C6C 1.356(6) .
N1C C2C 1.360(6) .
C2C N3C 1.318(6) .
C2C H2C 0.9500 .
N3C C4C 1.356(6) .
C4C N9C 1.360(6) .
C4C C5C 1.396(7) .
C5C C6C 1.413(7) .
C5C C7C 1.418(7) .
C6C N6C 1.335(6) .
N6C H61C 0.8800 .
N6C H62C 0.8800 .
C7C C8C 1.348(7) .
C7C H7C 0.9500 .
C8C N9C 1.392(6) .
C8C H8C 0.9500 .
N9C C10C 1.483(6) .
C10C C11C 1.509(7) .
C10C H01C 0.9900 .
C10C H02C 0.9900 .
C11C C12C 1.517(7) .
C11C H11C 0.9900 .
C11C H12C 0.9900 .
C12C H21C 0.9800 .
C12C H22C 0.9800 .
C12C H23C 0.9800 .
N1D C2D 1.352(6) .
N1D C6D 1.361(6) .
C2D N3D 1.325(6) .
C2D H2D 0.9500 .
N3D C4D 1.359(6) .
C4D N9D 1.355(6) .
C4D C5D 1.398(7) .
C5D C6D 1.414(7) .
C5D C7D 1.426(7) .
C6D N6D 1.326(6) .
N6D H61D 0.8800 .
N6D H62D 0.8800 .
C7D C8D 1.367(7) .
C7D H7D 0.9500 .
C8D N9D 1.392(6) .
C8D H8D 0.9500 .
N9D C10D 1.463(6) .
C10D C11D 1.516(7) .
C10D H01D 0.9900 .
C10D H02D 0.9900 .
C11D C12D 1.513(7) .
C11D H11D 0.9900 .
C11D H12D 0.9900 .
C12D H21D 0.9800 .
C12D H22D 0.9800 .
C12D H23D 0.9800 .
Cl1 O1 1.426(4) .
Cl1 O2 1.428(4) .
Cl1 O4 1.445(4) .
Cl1 O3 1.450(4) .
Cl2 O7 1.425(4) .
Cl2 O8 1.431(4) .
Cl2 O6 1.435(4) .
Cl2 O5 1.456(4) .
Cl3 O11 1.421(4) .
Cl3 O10 1.436(4) .
Cl3 O9 1.444(4) .
Cl3 O12 1.459(4) .
Cl4 O16 1.424(4) .
Cl4 O14 1.433(4) .
Cl4 O15 1.437(4) .
Cl4 O13 1.454(4) .
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
N6A H61A O12 0.88 2.04 2.831(5) 149.2 2_665 yes
N6A H62A O13 0.88 2.26 3.101(6) 159.8 2_665 yes
N6A H62A O15 0.88 2.47 3.167(6) 136.3 2_665 yes
N6B H61B O5 0.88 2.18 2.988(6) 151.6 2_566 yes
N6B H62B O9 0.88 2.24 3.079(6) 158.9 2_666 yes
N6B H62B O10 0.88 2.48 3.157(6) 134.1 2_666 yes
N6C H61C O5 0.88 2.16 2.906(5) 142.2 2_566 yes
N6C H62C O3 0.88 2.05 2.875(5) 156.7 2_566 yes
N6D H61D O12 0.88 2.03 2.878(5) 161.2 2_665 yes
N6D H62D O8 0.88 2.20 3.079(5) 173.3 2_565 yes
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
C6A N1A C2A N3A -1.7(7) . . . .
Ag1 N1A C2A N3A -176.4(4) . . . .
N1A C2A N3A C4A 2.2(7) . . . .
N1A C2A N3A Ag2 -179.1(4) . . . .
C2A N3A C4A N9A -177.4(5) . . . .
Ag2 N3A C4A N9A 4.1(7) . . . .
C2A N3A C4A C5A 0.8(7) . . . .
Ag2 N3A C4A C5A -177.6(3) . . . .
N3A C4A C5A C6A -4.1(7) . . . .
N9A C4A C5A C6A 174.5(4) . . . .
N3A C4A C5A C7A 179.8(4) . . . .
N9A C4A C5A C7A -1.6(5) . . . .
C2A N1A C6A N6A 175.5(4) . . . .
Ag1 N1A C6A N6A -10.5(6) . . . .
C2A N1A C6A C5A -1.8(7) . . . .
Ag1 N1A C6A C5A 172.2(3) . . . .
C4A C5A C6A N6A -172.8(4) . . . .
C7A C5A C6A N6A 1.8(9) . . . .
C4A C5A C6A N1A 4.4(7) . . . .
C7A C5A C6A N1A 179.1(5) . . . .
C6A C5A C7A C8A -173.5(5) . . . .
C4A C5A C7A C8A 1.5(5) . . . .
C5A C7A C8A N9A -0.9(6) . . . .
N3A C4A N9A C8A 179.6(5) . . . .
C5A C4A N9A C8A 1.1(5) . . . .
N3A C4A N9A C10A 7.5(8) . . . .
C5A C4A N9A C10A -171.0(4) . . . .
C7A C8A N9A C4A -0.1(6) . . . .
C7A C8A N9A C10A 171.5(4) . . . .
C4A N9A C10A C11A 178.8(4) . . . .
C8A N9A C10A C11A 8.4(7) . . . .
N9A C10A C11A C12A 77.0(5) . . . .
C6B N1B C2B N3B 1.1(7) . . . .
Ag3 N1B C2B N3B -173.9(4) . . . .
N1B C2B N3B C4B 1.5(7) . . . .
N1B C2B N3B Ag2 -179.4(4) . . . .
C2B N3B C4B N9B 176.7(5) . . . .
Ag2 N3B C4B N9B -2.2(7) . . . .
C2B N3B C4B C5B -2.0(7) . . . .
Ag2 N3B C4B C5B 179.1(3) . . . .
N9B C4B C5B C6B -178.9(4) . . . .
N3B C4B C5B C6B 0.0(7) . . . .
N9B C4B C5B C7B 0.8(5) . . . .
N3B C4B C5B C7B 179.7(4) . . . .
C2B N1B C6B N6B 178.4(4) . . . .
Ag3 N1B C6B N6B -7.3(6) . . . .
C2B N1B C6B C5B -3.2(6) . . . .
Ag3 N1B C6B C5B 171.2(3) . . . .
C4B C5B C6B N6B -179.0(4) . . . .
C7B C5B C6B N6B 1.4(9) . . . .
C4B C5B C6B N1B 2.6(6) . . . .
C7B C5B C6B N1B -176.9(5) . . . .
C4B C5B C7B C8B -0.8(6) . . . .
C6B C5B C7B C8B 178.8(5) . . . .
C5B C7B C8B N9B 0.5(6) . . . .
N3B C4B N9B C8B -179.4(5) . . . .
C5B C4B N9B C8B -0.5(5) . . . .
N3B C4B N9B C10B -1.2(8) . . . .
C5B C4B N9B C10B 177.7(5) . . . .
C7B C8B N9B C4B 0.0(6) . . . .
C7B C8B N9B C10B -178.2(5) . . . .
C4B N9B C10B C11B 99.6(6) . . . .
C8B N9B C10B C11B -82.5(7) . . . .
C4B N9B C10B C11' 144.1(8) . . . .
C8B N9B C10B C11' -38.1(10) . . . .
N9B C10B C11B C12B 71.2(8) . . . .
N9B C10B C11' C12' -77.1(17) . . . .
C6C N1C C2C N3C 2.4(7) . . . .
Ag3 N1C C2C N3C -178.9(4) . . . .
N1C C2C N3C C4C -0.5(7) . . . .
N1C C2C N3C Ag4 -179.1(4) . . . .
C2C N3C C4C N9C 178.0(5) . . . .
Ag4 N3C C4C N9C -3.7(7) . . . .
C2C N3C C4C C5C -1.9(7) . . . .
Ag4 N3C C4C C5C 176.4(3) . . . .
N3C C4C C5C C6C 2.1(7) . . . .
N9C C4C C5C C6C -177.8(4) . . . .
N3C C4C C5C C7C 178.9(4) . . . .
N9C C4C C5C C7C -1.0(5) . . . .
C2C N1C C6C N6C 177.2(4) . . . .
Ag3 N1C C6C N6C -1.4(6) . . . .
C2C N1C C6C C5C -2.0(6) . . . .
Ag3 N1C C6C C5C 179.4(3) . . . .
C4C C5C C6C N6C -179.2(4) . . . .
C7C C5C C6C N6C 5.1(9) . . . .
C4C C5C C6C N1C 0.0(7) . . . .
C7C C5C C6C N1C -175.7(5) . . . .
C4C C5C C7C C8C 0.8(6) . . . .
C6C C5C C7C C8C 176.7(5) . . . .
C5C C7C C8C N9C -0.3(6) . . . .
N3C C4C N9C C8C -179.0(5) . . . .
C5C C4C N9C C8C 0.9(5) . . . .
N3C C4C N9C C10C -7.9(8) . . . .
C5C C4C N9C C10C 171.9(4) . . . .
C7C C8C N9C C4C -0.4(6) . . . .
C7C C8C N9C C10C -171.5(5) . . . .
C4C N9C C10C C11C 163.7(4) . . . .
C8C N9C C10C C11C -26.8(7) . . . .
N9C C10C C11C C12C -66.0(6) . . . .
C6D N1D C2D N3D -0.6(7) . . . .
Ag1 N1D C2D N3D 178.4(4) . . . .
N1D C2D N3D C4D -0.2(7) . . . .
N1D C2D N3D Ag4 176.2(4) . . . .
C2D N3D C4D N9D 178.8(5) . . . .
Ag4 N3D C4D N9D 3.1(7) . . . .
C2D N3D C4D C5D 0.8(7) . . . .
Ag4 N3D C4D C5D -174.9(3) . . . .
N9D C4D C5D C6D -178.9(4) . . . .
N3D C4D C5D C6D -0.6(7) . . . .
N9D C4D C5D C7D -0.9(5) . . . .
N3D C4D C5D C7D 177.5(4) . . . .
C2D N1D C6D N6D -178.9(4) . . . .
Ag1 N1D C6D N6D 2.2(6) . . . .
C2D N1D C6D C5D 0.8(6) . . . .
Ag1 N1D C6D C5D -178.1(3) . . . .
C4D C5D C6D N6D 179.4(4) . . . .
C7D C5D C6D N6D 2.0(9) . . . .
C4D C5D C6D N1D -0.3(6) . . . .
C7D C5D C6D N1D -177.7(5) . . . .
C4D C5D C7D C8D 0.2(6) . . . .
C6D C5D C7D C8D 177.8(5) . . . .
C5D C7D C8D N9D 0.5(6) . . . .
N3D C4D N9D C8D -177.1(5) . . . .
C5D C4D N9D C8D 1.2(5) . . . .
N3D C4D N9D C10D 2.4(8) . . . .
C5D C4D N9D C10D -179.3(4) . . . .
C7D C8D N9D C4D -1.1(6) . . . .
C7D C8D N9D C10D 179.4(4) . . . .
C4D N9D C10D C11D -102.2(6) . . . .
C8D N9D C10D C11D 77.3(6) . . . .
N9D C10D C11D C12D 60.2(6) . . . .
