#------------------------------------------------------------------------------
#$Date: 2025-09-03 20:03:26 +0200 (Wed 03 de Sep de 2025) $
#$Revision: 301992 $
#$URL: svn://www.crystallography.net/cod/cif/3/00/05/3000549.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_3000549
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         'C18 H24 Ag N8 +, C F3 O3 S -, 2.5(H2 O)'
_chemical_formula_sum            'C19 H29 Ag F3 N8 O5.5 S'
_chemical_formula_weight         654.43
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                81.5230(10)
_cell_angle_beta                 82.1430(10)
_cell_angle_gamma                78.6810(10)
_cell_formula_units_Z            4
_cell_length_a                   9.7541(4)
_cell_length_b                   13.9080(6)
_cell_length_c                   20.0815(7)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.39
_cell_volume                     2625.72(18)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            98160
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.285
_diffrn_reflns_theta_min         1.927
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       needle
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.456
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.066
_refine_diff_density_max         1.972
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         12921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0454
_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)+(0.0510P)²+3.8900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1205
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12111
_reflns_number_total             12921
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            4_Trif_x.cif
_cod_data_source_block           Trif_4
_cod_depositor_comments
;Extending hold period by 12 months (from 2024-12-14 to 2025-12-14)

 Releasing structure 3000549 into public domain as published material.
;
_cod_original_formula_sum        'C19 H29 Ag F3 N8 O5.50 S'
_cod_database_code               3000549
_cod_database_fobs_code          3000549
_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   0.680
_shelx_estimated_absorpt_t_max   0.942
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 0.67780(2) 0.43800(2) 0.49442(2) 0.01956(7) Uani 1 1 d . . . . .
N1A N 0.8119(2) 0.53775(14) 0.44445(10) 0.0149(3) Uani 1 1 d . . . . .
C2A C 0.8426(2) 0.53456(17) 0.37681(12) 0.0183(4) Uani 1 1 d . . . . .
H2A H 0.794922 0.493946 0.357511 0.022 Uiso 1 1 calc R U . . .
N3A N 0.9309(2) 0.58127(15) 0.33473(10) 0.0181(4) Uani 1 1 d . . . . .
C4A C 0.9955(2) 0.63788(16) 0.36529(11) 0.0160(4) Uani 1 1 d . . . . .
C5A C 0.9740(2) 0.64820(16) 0.43448(11) 0.0148(4) Uani 1 1 d . . . . .
C6A C 0.8766(2) 0.59553(15) 0.47457(11) 0.0137(4) Uani 1 1 d . . . . .
N6A N 0.8466(2) 0.59883(15) 0.54119(10) 0.0175(4) Uani 1 1 d . . . . .
H61A H 0.786049 0.564099 0.564760 0.021 Uiso 1 1 calc R U . . .
H62A H 0.887365 0.635732 0.561517 0.021 Uiso 1 1 calc R U . . .
C7A C 1.0643(2) 0.71205(16) 0.44578(12) 0.0171(4) Uani 1 1 d . . . . .
H7A H 1.073511 0.732938 0.487650 0.021 Uiso 1 1 calc R U . . .
C8A C 1.1348(3) 0.73700(18) 0.38383(12) 0.0201(4) Uani 1 1 d . . . . .
H8A H 1.202272 0.779400 0.375688 0.024 Uiso 1 1 calc R U . . .
N9A N 1.0939(2) 0.69171(15) 0.33463(10) 0.0189(4) Uani 1 1 d . . . . .
C10A C 1.1469(3) 0.70203(19) 0.26227(12) 0.0255(5) Uani 1 1 d . . . . .
H01A H 1.149812 0.638917 0.244412 0.031 Uiso 1 1 calc R U . . .
H02A H 1.244422 0.714682 0.257315 0.031 Uiso 1 1 calc R U . . .
C11A C 1.0590(3) 0.7842(2) 0.22035(15) 0.0353(6) Uani 1 1 d . . . . .
H11A H 1.091135 0.779801 0.171762 0.042 Uiso 1 1 calc R U . . .
H12A H 0.959746 0.774913 0.228521 0.042 Uiso 1 1 calc R U . . .
C12A C 1.0668(5) 0.8852(2) 0.23595(19) 0.0500(9) Uani 1 1 d . . . . .
H21A H 1.013157 0.935400 0.205211 0.075 Uiso 1 1 calc R U . . .
H22A H 1.165219 0.893789 0.229935 0.075 Uiso 1 1 calc R U . . .
H23A H 1.027006 0.892186 0.282873 0.075 Uiso 1 1 calc R U . . .
N1B N 0.5388(2) 0.33424(14) 0.52049(10) 0.0167(4) Uani 1 1 d . . . . .
C2B C 0.5092(2) 0.29164(17) 0.46809(12) 0.0181(4) Uani 1 1 d . . . . .
H2B H 0.553068 0.311882 0.424453 0.022 Uiso 1 1 calc R U . . .
N3B N 0.4277(2) 0.22638(15) 0.47087(10) 0.0187(4) Uani 1 1 d . . . . .
C4B C 0.3709(2) 0.19996(16) 0.53462(12) 0.0174(4) Uani 1 1 d . . . . .
C5B C 0.3945(2) 0.23478(17) 0.59332(12) 0.0177(4) Uani 1 1 d . . . . .
C6B C 0.4817(2) 0.30644(16) 0.58424(12) 0.0165(4) Uani 1 1 d . . . . .
N6B N 0.5098(2) 0.34717(17) 0.63585(11) 0.0229(4) Uani 1 1 d . . . . .
H61B H 0.564892 0.391627 0.628374 0.027 Uiso 1 1 calc R U . . .
H62B H 0.473238 0.329580 0.677341 0.027 Uiso 1 1 calc R U . . .
C7B C 0.3148(3) 0.18748(18) 0.64933(13) 0.0220(5) Uani 1 1 d . . . . .
H7B H 0.309536 0.196060 0.695734 0.026 Uiso 1 1 calc R U . . .
C8B C 0.2477(3) 0.12740(19) 0.62224(14) 0.0245(5) Uani 1 1 d . . . . .
H8B H 0.187157 0.086116 0.647574 0.029 Uiso 1 1 calc R U . . .
N9B N 0.2807(2) 0.13532(15) 0.55254(11) 0.0212(4) Uani 1 1 d . . . . .
C10B C 0.2274(3) 0.08289(18) 0.50645(14) 0.0231(5) Uani 1 1 d . . . . .
H01B H 0.236019 0.118906 0.460156 0.028 Uiso 1 1 calc R U . . .
H02B H 0.126349 0.081968 0.520689 0.028 Uiso 1 1 calc R U . . .
C11B C 0.3062(3) -0.0224(2) 0.50518(18) 0.0352(7) Uani 1 1 d . . . . .
H11B H 0.302671 -0.057356 0.551884 0.042 Uiso 1 1 calc R U . . .
H12B H 0.406147 -0.021507 0.488095 0.042 Uiso 1 1 calc R U . . .
C12B C 0.2440(3) -0.0782(2) 0.46049(17) 0.0333(6) Uani 1 1 d . . . . .
H21B H 0.262674 -0.051103 0.412945 0.050 Uiso 1 1 calc R U . . .
H22B H 0.142182 -0.071168 0.473135 0.050 Uiso 1 1 calc R U . . .
H23B H 0.287035 -0.148341 0.466612 0.050 Uiso 1 1 calc R U . . .
Ag2 Ag 0.81583(2) 0.56083(2) 0.00132(2) 0.02162(7) Uani 1 1 d . . . . .
N1C N 0.9539(2) 0.66628(15) -0.02042(10) 0.0180(4) Uani 1 1 d . . . . .
C2C C 0.9862(3) 0.70128(18) 0.03464(12) 0.0198(4) Uani 1 1 d . . . . .
H2C H 0.943663 0.676219 0.077412 0.024 Uiso 1 1 calc R U . . .
N3C N 1.0684(2) 0.76504(15) 0.03586(10) 0.0195(4) Uani 1 1 d . . . . .
C4C C 1.1228(2) 0.79827(17) -0.02672(12) 0.0173(4) Uani 1 1 d . . . . .
C5C C 1.0969(2) 0.77156(17) -0.08797(12) 0.0175(4) Uani 1 1 d . . . . .
C6C C 1.0097(2) 0.70120(17) -0.08284(12) 0.0180(4) Uani 1 1 d . . . . .
N6C N 0.9785(2) 0.66793(17) -0.13710(11) 0.0243(4) Uani 1 1 d . . . . .
H61C H 0.922565 0.624176 -0.131946 0.029 Uiso 1 1 calc R U . . .
H62C H 1.013763 0.689798 -0.177951 0.029 Uiso 1 1 calc R U . . .
C7C C 1.1737(3) 0.82622(19) -0.14137(13) 0.0233(5) Uani 1 1 d . . . . .
H7C H 1.176710 0.824557 -0.188683 0.028 Uiso 1 1 calc R U . . .
C8C C 1.2414(3) 0.88108(19) -0.11037(13) 0.0239(5) Uani 1 1 d . . . . .
H8C H 1.300773 0.924871 -0.133371 0.029 Uiso 1 1 calc R U . . .
N9C N 1.2117(2) 0.86418(15) -0.04086(11) 0.0198(4) Uani 1 1 d . . . . .
C10C C 1.2672(3) 0.90805(18) 0.00908(13) 0.0226(5) Uani 1 1 d . . . . .
H01C H 1.358011 0.927280 -0.010832 0.027 Uiso 1 1 calc R U . . .
H02C H 1.285494 0.857983 0.048827 0.027 Uiso 1 1 calc R U . . .
C11C C 1.1677(3) 0.9982(2) 0.03241(17) 0.0337(6) Uani 1 1 d . . . . .
H11C H 1.078636 0.978716 0.054857 0.040 Uiso 1 1 calc R U . . .
H12C H 1.145529 1.047397 -0.007343 0.040 Uiso 1 1 calc R U . . .
C12C C 1.2334(3) 1.0443(3) 0.0816(2) 0.0438(8) Uani 1 1 d . . . . .
H21C H 1.313963 1.072084 0.057531 0.066 Uiso 1 1 calc R U . . .
H22C H 1.264955 0.993642 0.118310 0.066 Uiso 1 1 calc R U . . .
H23C H 1.163436 1.096976 0.100455 0.066 Uiso 1 1 calc R U . . .
N1D N 0.6894(2) 0.45469(15) 0.04997(10) 0.0182(4) Uani 1 1 d . . . . .
C2D C 0.6700(3) 0.44890(18) 0.11869(12) 0.0203(4) Uani 1 1 d . . . . .
H2D H 0.720003 0.487589 0.138388 0.024 Uiso 1 1 calc R U . . .
N3D N 0.5902(2) 0.39607(16) 0.16116(11) 0.0220(4) Uani 1 1 d . . . . .
C4D C 0.5203(2) 0.34397(17) 0.12986(13) 0.0200(4) Uani 1 1 d . . . . .
C5D C 0.5292(2) 0.34394(17) 0.05992(13) 0.0195(4) Uani 1 1 d . . . . .
C6D C 0.6197(2) 0.40108(17) 0.01910(12) 0.0180(4) Uani 1 1 d . . . . .
N6D N 0.6392(2) 0.40504(16) -0.04835(11) 0.0223(4) Uani 1 1 d . . . . .
H61D H 0.696560 0.441999 -0.072274 0.027 Uiso 1 1 calc R U . . .
H62D H 0.594724 0.370682 -0.068851 0.027 Uiso 1 1 calc R U . . .
C7D C 0.4380(3) 0.28006(19) 0.04807(15) 0.0247(5) Uani 1 1 d . . . . .
H7D H 0.421526 0.264929 0.005567 0.030 Uiso 1 1 calc R U . . .
C8D C 0.3803(3) 0.2459(2) 0.11039(16) 0.0281(5) Uani 1 1 d . . . . .
H8D H 0.314955 0.201908 0.118448 0.034 Uiso 1 1 calc R U . . .
N9D N 0.4298(2) 0.28390(16) 0.16054(12) 0.0248(4) Uani 1 1 d . . . . .
C10D C 0.4001(3) 0.2519(2) 0.23237(15) 0.0344(6) Uani 1 1 d . . . . .
H01D H 0.298060 0.251582 0.243393 0.041 Uiso 1 1 calc R U . . .
H02D H 0.425262 0.299293 0.258863 0.041 Uiso 1 1 calc R U . . .
C11D C 0.4842(4) 0.1464(3) 0.25283(17) 0.0434(7) Uani 1 1 d . . . . .
H11D H 0.467107 0.100514 0.222888 0.052 Uiso 1 1 calc R U . . .
H12D H 0.586122 0.148429 0.246568 0.052 Uiso 1 1 calc R U . . .
C12D C 0.4418(4) 0.1091(3) 0.32506(18) 0.0495(8) Uani 1 1 d . . . . .
H21D H 0.341483 0.105371 0.331058 0.074 Uiso 1 1 calc R U . . .
H22D H 0.459269 0.154250 0.354791 0.074 Uiso 1 1 calc R U . . .
H23D H 0.496885 0.043193 0.336599 0.074 Uiso 1 1 calc R U . . .
C1T C 0.9688(3) 0.1326(2) 0.33439(16) 0.0329(6) Uani 1 1 d . . . . .
F1 F 1.0693(2) 0.11219(16) 0.28424(13) 0.0553(6) Uani 1 1 d . . . . .
F2 F 1.0016(3) 0.07283(14) 0.39014(12) 0.0558(6) Uani 1 1 d . . . . .
F3 F 0.8497(2) 0.11227(14) 0.31824(10) 0.0447(5) Uani 1 1 d . . . . .
S1 S 0.94537(6) 0.26191(4) 0.34761(3) 0.01752(11) Uani 1 1 d . . . . .
O1 O 0.9083(2) 0.31342(15) 0.28291(10) 0.0296(4) Uani 1 1 d . . . . .
O2 O 1.08198(19) 0.27125(14) 0.36353(10) 0.0244(4) Uani 1 1 d . . . . .
O3 O 0.8346(2) 0.27364(17) 0.40218(10) 0.0348(5) Uani 1 1 d . . . . .
C2T C 0.5931(4) 0.8587(2) 0.14094(19) 0.0421(8) Uani 1 1 d . . . . .
F4 F 0.5747(3) 0.89911(16) 0.07780(13) 0.0631(7) Uani 1 1 d . . . . .
F5 F 0.7198(3) 0.86576(17) 0.15357(16) 0.0773(9) Uani 1 1 d . . . . .
F6 F 0.5007(4) 0.91367(19) 0.18170(18) 0.0914(11) Uani 1 1 d . . . . .
S2 S 0.56516(6) 0.73256(4) 0.15540(3) 0.01920(12) Uani 1 1 d . . . . .
O4 O 0.4264(2) 0.73623(17) 0.13876(12) 0.0359(5) Uani 1 1 d . . . . .
O5 O 0.5903(3) 0.70227(19) 0.22467(11) 0.0442(6) Uani 1 1 d . . . . .
O6 O 0.6766(3) 0.68464(18) 0.11011(13) 0.0444(6) Uani 1 1 d . . . . .
O1W O 0.35977(19) 0.48480(14) 0.36191(9) 0.0218(3) Uani 1 1 d G . . . .
H11W H 0.442987 0.460318 0.343550 0.033 Uiso 1 1 d G U . . .
H12W H 0.304897 0.488120 0.330611 0.033 Uiso 1 1 d G U . . .
O2W O 1.1599(2) 0.49991(15) 0.13974(9) 0.0259(4) Uani 1 1 d G . . . .
H21W H 1.077003 0.531096 0.153795 0.039 Uiso 1 1 d G U . . .
H22W H 1.198914 0.476515 0.176639 0.039 Uiso 1 1 d G U . . .
O3W O 1.1708(2) 0.44093(14) 0.28130(10) 0.0266(4) Uani 1 1 d G . . . .
H31W H 1.155569 0.383058 0.300279 0.040 Uiso 1 1 d G U . . .
H32W H 1.089636 0.479701 0.287054 0.040 Uiso 1 1 d G U . . .
O4W O 0.8974(2) 0.57875(16) 0.19385(10) 0.0302(4) Uani 1 1 d G . . . .
H41W H 0.897857 0.583810 0.236483 0.045 Uiso 1 1 d G U . . .
H42W H 0.818124 0.614986 0.183301 0.045 Uiso 1 1 d G U . . .
O5W O 0.6086(2) 0.4019(2) 0.29971(10) 0.0391(5) Uani 1 1 d G . . . .
H51W H 0.605569 0.407102 0.256209 0.059 Uiso 1 1 d G U . . .
H52W H 0.693415 0.370936 0.305721 0.059 Uiso 1 1 d G 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'
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'
S S 0.1246 0.1234 '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
N1B Ag1 N1A 166.54(8) . .
C2A N1A C6A 118.59(19) . .
C2A N1A Ag1 114.59(15) . .
C6A N1A Ag1 126.55(15) . .
N3A C2A N1A 127.5(2) . .
N3A C2A H2A 116.2 . .
N1A C2A H2A 116.2 . .
C2A N3A C4A 113.4(2) . .
N3A C4A N9A 126.0(2) . .
N3A C4A C5A 125.3(2) . .
N9A C4A C5A 108.76(19) . .
C4A C5A C6A 116.5(2) . .
C4A C5A C7A 107.31(19) . .
C6A C5A C7A 136.2(2) . .
N6A C6A N1A 118.7(2) . .
N6A C6A C5A 122.6(2) . .
N1A C6A C5A 118.7(2) . .
C6A N6A H61A 120.0 . .
C6A N6A H62A 120.0 . .
H61A N6A H62A 120.0 . .
C8A C7A C5A 105.8(2) . .
C8A C7A H7A 127.1 . .
C5A C7A H7A 127.1 . .
C7A C8A N9A 110.5(2) . .
C7A C8A H8A 124.8 . .
N9A C8A H8A 124.8 . .
C4A N9A C8A 107.67(19) . .
C4A N9A C10A 126.7(2) . .
C8A N9A C10A 125.6(2) . .
N9A C10A C11A 113.5(2) . .
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 113.1(3) . .
C12A C11A H11A 109.0 . .
C10A C11A H11A 109.0 . .
C12A C11A H12A 109.0 . .
C10A C11A H12A 109.0 . .
H11A C11A H12A 107.8 . .
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 . .
C6B N1B C2B 118.69(19) . .
C6B N1B Ag1 125.11(16) . .
C2B N1B Ag1 116.18(15) . .
N3B C2B N1B 127.9(2) . .
N3B C2B H2B 116.1 . .
N1B C2B H2B 116.1 . .
C2B N3B C4B 112.7(2) . .
N3B C4B N9B 125.7(2) . .
N3B C4B C5B 126.0(2) . .
N9B C4B C5B 108.4(2) . .
C4B C5B C6B 116.5(2) . .
C4B C5B C7B 107.4(2) . .
C6B C5B C7B 136.0(2) . .
N6B C6B N1B 119.4(2) . .
N6B C6B C5B 122.4(2) . .
N1B C6B C5B 118.2(2) . .
C6B N6B H61B 120.0 . .
C6B N6B H62B 120.0 . .
H61B N6B H62B 120.0 . .
C8B C7B C5B 105.7(2) . .
C8B C7B H7B 127.1 . .
C5B C7B H7B 127.1 . .
C7B C8B N9B 110.3(2) . .
C7B C8B H8B 124.9 . .
N9B C8B H8B 124.9 . .
C4B N9B C8B 108.2(2) . .
C4B N9B C10B 126.1(2) . .
C8B N9B C10B 125.8(2) . .
N9B C10B C11B 112.2(2) . .
N9B C10B H01B 109.2 . .
C11B C10B H01B 109.2 . .
N9B C10B H02B 109.2 . .
C11B C10B H02B 109.2 . .
H01B C10B H02B 107.9 . .
C10B C11B C12B 111.7(2) . .
C10B C11B H11B 109.3 . .
C12B C11B H11B 109.3 . .
C10B C11B H12B 109.3 . .
C12B C11B H12B 109.3 . .
H11B C11B H12B 107.9 . .
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 . .
N1C Ag2 N1D 164.85(8) . .
C6C N1C C2C 118.2(2) . .
C6C N1C Ag2 126.13(16) . .
C2C N1C Ag2 115.64(15) . .
N3C C2C N1C 128.2(2) . .
N3C C2C H2C 115.9 . .
N1C C2C H2C 115.9 . .
C2C N3C C4C 112.3(2) . .
N3C C4C N9C 125.3(2) . .
N3C C4C C5C 126.2(2) . .
N9C C4C C5C 108.5(2) . .
C6C C5C C4C 116.3(2) . .
C6C C5C C7C 136.7(2) . .
C4C C5C C7C 107.0(2) . .
N6C C6C N1C 118.8(2) . .
N6C C6C C5C 122.5(2) . .
N1C C6C C5C 118.6(2) . .
C6C N6C H61C 120.0 . .
C6C N6C H62C 120.0 . .
H61C N6C H62C 120.0 . .
C8C C7C C5C 105.9(2) . .
C8C C7C H7C 127.1 . .
C5C C7C H7C 127.1 . .
C7C C8C N9C 110.6(2) . .
C7C C8C H8C 124.7 . .
N9C C8C H8C 124.7 . .
C4C N9C C8C 108.0(2) . .
C4C N9C C10C 125.6(2) . .
C8C N9C C10C 126.3(2) . .
N9C C10C C11C 112.7(2) . .
N9C C10C H01C 109.1 . .
C11C C10C H01C 109.1 . .
N9C C10C H02C 109.1 . .
C11C C10C H02C 109.1 . .
H01C C10C H02C 107.8 . .
C10C C11C C12C 110.7(2) . .
C10C C11C H11C 109.5 . .
C12C C11C H11C 109.5 . .
C10C C11C H12C 109.5 . .
C12C C11C H12C 109.5 . .
H11C C11C H12C 108.1 . .
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(2) . .
C2D N1D Ag2 114.36(15) . .
C6D N1D Ag2 126.80(16) . .
N3D C2D N1D 127.7(2) . .
N3D C2D H2D 116.1 . .
N1D C2D H2D 116.1 . .
C2D N3D C4D 113.2(2) . .
N3D C4D N9D 126.3(2) . .
N3D C4D C5D 125.1(2) . .
N9D C4D C5D 108.7(2) . .
C4D C5D C6D 117.3(2) . .
C4D C5D C7D 107.2(2) . .
C6D C5D C7D 135.5(2) . .
N6D C6D N1D 119.2(2) . .
N6D C6D C5D 122.6(2) . .
N1D C6D C5D 118.1(2) . .
C6D N6D H61D 120.0 . .
C6D N6D H62D 120.0 . .
H61D N6D H62D 120.0 . .
C8D C7D C5D 105.6(2) . .
C8D C7D H7D 127.2 . .
C5D C7D H7D 127.2 . .
C7D C8D N9D 110.7(2) . .
C7D C8D H8D 124.6 . .
N9D C8D H8D 124.6 . .
C4D N9D C8D 107.8(2) . .
C4D N9D C10D 128.4(2) . .
C8D N9D C10D 123.4(2) . .
N9D C10D C11D 111.3(2) . .
N9D C10D H01D 109.4 . .
C11D C10D H01D 109.4 . .
N9D C10D H02D 109.4 . .
C11D C10D H02D 109.4 . .
H01D C10D H02D 108.0 . .
C12D C11D C10D 111.3(3) . .
C12D C11D H11D 109.4 . .
C10D C11D H11D 109.4 . .
C12D C11D H12D 109.4 . .
C10D C11D H12D 109.4 . .
H11D C11D H12D 108.0 . .
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 . .
F1 C1T F2 109.0(3) . .
F1 C1T F3 108.0(2) . .
F2 C1T F3 107.2(2) . .
F1 C1T S1 110.7(2) . .
F2 C1T S1 111.3(2) . .
F3 C1T S1 110.5(2) . .
O3 S1 O1 114.46(13) . .
O3 S1 O2 114.89(12) . .
O1 S1 O2 114.63(12) . .
O3 S1 C1T 104.77(14) . .
O1 S1 C1T 102.67(13) . .
O2 S1 C1T 103.30(12) . .
F5 C2T F4 109.1(3) . .
F5 C2T F6 107.1(3) . .
F4 C2T F6 106.8(3) . .
F5 C2T S2 111.9(2) . .
F4 C2T S2 111.5(2) . .
F6 C2T S2 110.2(3) . .
O4 S2 O5 117.41(15) . .
O4 S2 O6 114.97(15) . .
O5 S2 O6 111.10(16) . .
O4 S2 C2T 105.62(14) . .
O5 S2 C2T 103.30(15) . .
O6 S2 C2T 102.31(17) . .
H11W O1W H12W 104.5 . .
H21W O2W H22W 104.5 . .
H31W O3W H32W 104.5 . .
H41W O4W H42W 104.5 . .
H51W O5W H52W 104.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1B 2.1320(19) .
Ag1 N1A 2.1416(19) .
N1A C2A 1.356(3) .
N1A C6A 1.363(3) .
C2A N3A 1.318(3) .
C2A H2A 0.9500 .
N3A C4A 1.355(3) .
C4A N9A 1.358(3) .
C4A C5A 1.401(3) .
C5A C6A 1.406(3) .
C5A C7A 1.427(3) .
C6A N6A 1.335(3) .
N6A H61A 0.8800 .
N6A H62A 0.8800 .
C7A C8A 1.369(3) .
C7A H7A 0.9500 .
C8A N9A 1.386(3) .
C8A H8A 0.9500 .
N9A C10A 1.470(3) .
C10A C11A 1.509(4) .
C10A H01A 0.9900 .
C10A H02A 0.9900 .
C11A C12A 1.502(5) .
C11A H11A 0.9900 .
C11A H12A 0.9900 .
C12A H21A 0.9800 .
C12A H22A 0.9800 .
C12A H23A 0.9800 .
N1B C6B 1.357(3) .
N1B C2B 1.370(3) .
C2B N3B 1.310(3) .
C2B H2B 0.9500 .
N3B C4B 1.352(3) .
C4B N9B 1.356(3) .
C4B C5B 1.401(3) .
C5B C6B 1.410(3) .
C5B C7B 1.430(3) .
C6B N6B 1.335(3) .
N6B H61B 0.8800 .
N6B H62B 0.8800 .
C7B C8B 1.367(4) .
C7B H7B 0.9500 .
C8B N9B 1.386(3) .
C8B H8B 0.9500 .
N9B C10B 1.463(3) .
C10B C11B 1.517(3) .
C10B H01B 0.9900 .
C10B H02B 0.9900 .
C11B C12B 1.522(4) .
C11B H11B 0.9900 .
C11B H12B 0.9900 .
C12B H21B 0.9800 .
C12B H22B 0.9800 .
C12B H23B 0.9800 .
Ag2 N1C 2.140(2) .
Ag2 N1D 2.148(2) .
N1C C6C 1.357(3) .
N1C C2C 1.368(3) .
C2C N3C 1.312(3) .
C2C H2C 0.9500 .
N3C C4C 1.348(3) .
C4C N9C 1.357(3) .
C4C C5C 1.404(3) .
C5C C6C 1.402(3) .
C5C C7C 1.432(3) .
C6C N6C 1.338(3) .
N6C H61C 0.8800 .
N6C H62C 0.8800 .
C7C C8C 1.363(4) .
C7C H7C 0.9500 .
C8C N9C 1.381(3) .
C8C H8C 0.9500 .
N9C C10C 1.460(3) .
C10C C11C 1.518(4) .
C10C H01C 0.9900 .
C10C H02C 0.9900 .
C11C C12C 1.522(4) .
C11C H11C 0.9900 .
C11C H12C 0.9900 .
C12C H21C 0.9800 .
C12C H22C 0.9800 .
C12C H23C 0.9800 .
N1D C2D 1.360(3) .
N1D C6D 1.361(3) .
C2D N3D 1.316(3) .
C2D H2D 0.9500 .
N3D C4D 1.353(3) .
C4D N9D 1.359(3) .
C4D C5D 1.395(3) .
C5D C6D 1.403(3) .
C5D C7D 1.438(3) .
C6D N6D 1.336(3) .
N6D H61D 0.8800 .
N6D H62D 0.8800 .
C7D C8D 1.358(4) .
C7D H7D 0.9500 .
C8D N9D 1.385(4) .
C8D H8D 0.9500 .
N9D C10D 1.452(4) .
C10D C11D 1.561(5) .
C10D H01D 0.9900 .
C10D H02D 0.9900 .
C11D C12D 1.498(5) .
C11D H11D 0.9900 .
C11D H12D 0.9900 .
C12D H21D 0.9800 .
C12D H22D 0.9800 .
C12D H23D 0.9800 .
C1T F1 1.327(4) .
C1T F2 1.329(3) .
C1T F3 1.339(3) .
C1T S1 1.822(3) .
S1 O3 1.434(2) .
S1 O1 1.4439(19) .
S1 O2 1.4462(18) .
C2T F5 1.320(4) .
C2T F4 1.329(4) .
C2T F6 1.334(5) .
C2T S2 1.804(3) .
S2 O4 1.427(2) .
S2 O5 1.433(2) .
S2 O6 1.441(2) .
O1W H11W 0.8703 .
O1W H12W 0.8703 .
O2W H21W 0.8705 .
O2W H22W 0.8701 .
O3W H31W 0.8697 .
O3W H32W 0.8700 .
O4W H41W 0.8699 .
O4W H42W 0.8701 .
O5W H51W 0.8699 .
O5W H52W 0.8699 .
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 O1W 0.88 2.04 2.894(3) 162.8 2_666 yes
N6A H62A O2 0.88 2.21 3.048(3) 159.3 2_766 yes
N6B H61B O1W 0.88 2.04 2.880(3) 159.1 2_666 yes
N6B H62B O5 0.88 1.99 2.867(3) 172.4 2_666 yes
N6C H61C O2W 0.88 2.08 2.927(3) 162.4 2_765 yes
N6C H62C O1 0.88 2.14 2.978(3) 157.7 2_765 yes
N6D H61D O2W 0.88 2.01 2.876(3) 166.7 2_765 yes
N6D H62D O4 0.88 2.24 3.071(3) 156.2 2_665 yes
O1W H11W O5W 0.87 1.83 2.698(3) 173.9 . yes
O1W H12W O3W 0.87 2.00 2.817(3) 155.8 1_455 yes
O2W H21W O4W 0.87 1.86 2.726(3) 170.4 . yes
O2W H22W O3W 0.87 2.08 2.851(3) 147.2 . yes
O3W H31W O2 0.87 2.04 2.883(3) 163.6 . yes
O3W H32W N3A 0.87 2.11 2.928(3) 156.9 . yes
O4W H41W N3A 0.87 2.04 2.898(3) 170.5 . yes
O4W H42W O6 0.87 2.15 2.941(3) 151.3 . yes
O5W H51W N3D 0.87 1.97 2.826(3) 170.1 . yes
O5W H52W O1 0.87 2.10 2.935(3) 159.4 . 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 0.5(4) . . . .
Ag1 N1A C2A N3A -173.9(2) . . . .
N1A C2A N3A C4A 0.0(4) . . . .
C2A N3A C4A N9A 178.1(2) . . . .
C2A N3A C4A C5A 0.0(3) . . . .
N3A C4A C5A C6A -0.4(3) . . . .
N9A C4A C5A C6A -178.85(19) . . . .
N3A C4A C5A C7A 178.6(2) . . . .
N9A C4A C5A C7A 0.2(3) . . . .
C2A N1A C6A N6A 180.0(2) . . . .
Ag1 N1A C6A N6A -6.3(3) . . . .
C2A N1A C6A C5A -1.0(3) . . . .
Ag1 N1A C6A C5A 172.76(15) . . . .
C4A C5A C6A N6A 179.9(2) . . . .
C7A C5A C6A N6A 1.2(4) . . . .
C4A C5A C6A N1A 0.9(3) . . . .
C7A C5A C6A N1A -177.8(2) . . . .
C4A C5A C7A C8A 0.1(3) . . . .
C6A C5A C7A C8A 178.9(3) . . . .
C5A C7A C8A N9A -0.3(3) . . . .
N3A C4A N9A C8A -178.8(2) . . . .
C5A C4A N9A C8A -0.4(3) . . . .
N3A C4A N9A C10A 2.0(4) . . . .
C5A C4A N9A C10A -179.6(2) . . . .
C7A C8A N9A C4A 0.5(3) . . . .
C7A C8A N9A C10A 179.6(2) . . . .
C4A N9A C10A C11A 86.8(3) . . . .
C8A N9A C10A C11A -92.2(3) . . . .
N9A C10A C11A C12A 67.9(3) . . . .
C6B N1B C2B N3B 1.5(4) . . . .
Ag1 N1B C2B N3B 180.00(19) . . . .
N1B C2B N3B C4B -1.0(3) . . . .
C2B N3B C4B N9B 178.7(2) . . . .
C2B N3B C4B C5B -1.0(3) . . . .
N3B C4B C5B C6B 2.4(3) . . . .
N9B C4B C5B C6B -177.4(2) . . . .
N3B C4B C5B C7B -179.7(2) . . . .
N9B C4B C5B C7B 0.5(3) . . . .
C2B N1B C6B N6B 179.9(2) . . . .
Ag1 N1B C6B N6B 1.6(3) . . . .
C2B N1B C6B C5B 0.0(3) . . . .
Ag1 N1B C6B C5B -178.30(15) . . . .
C4B C5B C6B N6B 178.4(2) . . . .
C7B C5B C6B N6B 1.3(4) . . . .
C4B C5B C6B N1B -1.7(3) . . . .
C7B C5B C6B N1B -178.9(3) . . . .
C4B C5B C7B C8B -0.1(3) . . . .
C6B C5B C7B C8B 177.3(3) . . . .
C5B C7B C8B N9B -0.4(3) . . . .
N3B C4B N9B C8B 179.5(2) . . . .
C5B C4B N9B C8B -0.7(3) . . . .
N3B C4B N9B C10B -0.5(4) . . . .
C5B C4B N9B C10B 179.3(2) . . . .
C7B C8B N9B C4B 0.7(3) . . . .
C7B C8B N9B C10B -179.3(2) . . . .
C4B N9B C10B C11B 99.6(3) . . . .
C8B N9B C10B C11B -80.4(3) . . . .
N9B C10B C11B C12B 176.4(2) . . . .
C6C N1C C2C N3C -1.3(4) . . . .
Ag2 N1C C2C N3C 179.3(2) . . . .
N1C C2C N3C C4C 1.0(4) . . . .
C2C N3C C4C N9C -179.6(2) . . . .
C2C N3C C4C C5C 0.8(3) . . . .
N3C C4C C5C C6C -2.2(4) . . . .
N9C C4C C5C C6C 178.2(2) . . . .
N3C C4C C5C C7C 178.7(2) . . . .
N9C C4C C5C C7C -0.9(3) . . . .
C2C N1C C6C N6C -179.7(2) . . . .
Ag2 N1C C6C N6C -0.3(3) . . . .
C2C N1C C6C C5C -0.3(3) . . . .
Ag2 N1C C6C C5C 179.02(16) . . . .
C4C C5C C6C N6C -178.8(2) . . . .
C7C C5C C6C N6C -0.1(4) . . . .
C4C C5C C6C N1C 1.8(3) . . . .
C7C C5C C6C N1C -179.5(3) . . . .
C6C C5C C7C C8C -178.2(3) . . . .
C4C C5C C7C C8C 0.6(3) . . . .
C5C C7C C8C N9C 0.0(3) . . . .
N3C C4C N9C C8C -178.8(2) . . . .
C5C C4C N9C C8C 0.9(3) . . . .
N3C C4C N9C C10C 2.0(4) . . . .
C5C C4C N9C C10C -178.3(2) . . . .
C7C C8C N9C C4C -0.5(3) . . . .
C7C C8C N9C C10C 178.7(2) . . . .
C4C N9C C10C C11C -84.6(3) . . . .
C8C N9C C10C C11C 96.4(3) . . . .
N9C C10C C11C C12C -177.1(3) . . . .
C6D N1D C2D N3D 0.3(4) . . . .
Ag2 N1D C2D N3D 174.9(2) . . . .
N1D C2D N3D C4D -1.0(4) . . . .
C2D N3D C4D N9D -179.4(2) . . . .
C2D N3D C4D C5D 0.2(4) . . . .
N3D C4D C5D C6D 1.2(4) . . . .
N9D C4D C5D C6D -179.2(2) . . . .
N3D C4D C5D C7D -179.5(2) . . . .
N9D C4D C5D C7D 0.2(3) . . . .
C2D N1D C6D N6D -179.1(2) . . . .
Ag2 N1D C6D N6D 7.0(3) . . . .
C2D N1D C6D C5D 1.2(3) . . . .
Ag2 N1D C6D C5D -172.65(16) . . . .
C4D C5D C6D N6D 178.5(2) . . . .
C7D C5D C6D N6D -0.6(4) . . . .
C4D C5D C6D N1D -1.8(3) . . . .
C7D C5D C6D N1D 179.1(3) . . . .
C4D C5D C7D C8D 0.0(3) . . . .
C6D C5D C7D C8D 179.2(3) . . . .
C5D C7D C8D N9D -0.2(3) . . . .
N3D C4D N9D C8D 179.3(2) . . . .
C5D C4D N9D C8D -0.3(3) . . . .
N3D C4D N9D C10D -8.3(4) . . . .
C5D C4D N9D C10D 172.1(3) . . . .
C7D C8D N9D C4D 0.3(3) . . . .
C7D C8D N9D C10D -172.5(3) . . . .
C4D N9D C10D C11D -98.6(3) . . . .
C8D N9D C10D C11D 72.8(3) . . . .
N9D C10D C11D C12D -173.8(3) . . . .
F1 C1T S1 O3 179.6(2) . . . .
F2 C1T S1 O3 -59.0(3) . . . .
F3 C1T S1 O3 60.0(2) . . . .
F1 C1T S1 O1 59.8(2) . . . .
F2 C1T S1 O1 -178.9(2) . . . .
F3 C1T S1 O1 -59.9(2) . . . .
F1 C1T S1 O2 -59.7(2) . . . .
F2 C1T S1 O2 61.6(3) . . . .
F3 C1T S1 O2 -179.3(2) . . . .
F5 C2T S2 O4 -179.0(3) . . . .
F4 C2T S2 O4 -56.5(3) . . . .
F6 C2T S2 O4 61.9(3) . . . .
F5 C2T S2 O5 57.1(3) . . . .
F4 C2T S2 O5 179.6(3) . . . .
F6 C2T S2 O5 -61.9(3) . . . .
F5 C2T S2 O6 -58.4(3) . . . .
F4 C2T S2 O6 64.1(3) . . . .
F6 C2T S2 O6 -177.4(2) . . . .
