#------------------------------------------------------------------------------
#$Date: 2025-09-03 18:33:36 +0100 (Wed, 03 Sep 2025) $
#$Revision: 301989 $
#$URL: svn://www.crystallography.net/cod/cif/3/00/05/3000546.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_3000546
loop_
_publ_author_name
'L\'opez-Chamorro, Carmen'
'P\'erez-Romero, Antonio'
'Dom\'inguez-Mart\'in, Alicia'
'Javornik, Uro\<s'
'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 +, Cl O4 -, H2 O'
_chemical_formula_sum            'C18 H26 Ag Cl N8 O5'
_chemical_formula_weight         577.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 117.922(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1583(12)
_cell_length_b                   9.6926(8)
_cell_length_c                   16.6795(13)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.40
_cell_volume                     2308.2(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57004
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.510
_diffrn_reflns_theta_min         2.406
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       needle
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.064
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         7039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0314
_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/[\s^2^(Fo^2^)+(0.0445P)^2^+1.9492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6221
_reflns_number_total             7039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1_ClO4_x.cif
_cod_data_source_block           ClO4_1
_cod_depositor_comments
'Releasing structure 3000546 into public domain as published material.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               3000546
_cod_database_fobs_code          3000546
_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   0.671
_shelx_estimated_absorpt_t_max   0.937
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.51606(2) 0.36428(2) 0.07653(2) 0.02328(5) Uani 1 1 d . . . . .
N1A N 0.47981(10) 0.51030(16) 0.15012(10) 0.0217(3) Uani 1 1 d . . . . .
C2A C 0.39364(13) 0.5700(2) 0.10865(13) 0.0244(3) Uani 1 1 d . . . . .
H2A H 0.351979 0.536238 0.049916 0.029 Uiso 1 1 calc R U . . .
N3A N 0.36108(11) 0.66892(18) 0.14014(11) 0.0247(3) Uani 1 1 d . . . . .
C4A C 0.42432(12) 0.71130(18) 0.22379(12) 0.0210(3) Uani 1 1 d . . . . .
C5A C 0.51479(12) 0.65794(18) 0.27563(12) 0.0206(3) Uani 1 1 d . . . . .
C6A C 0.54206(12) 0.55199(18) 0.23545(12) 0.0204(3) Uani 1 1 d . . . . .
N6A N 0.62580(11) 0.49100(18) 0.27757(11) 0.0261(3) Uani 1 1 d . . . . .
H61A H 0.640260 0.424736 0.250259 0.031 Uiso 1 1 calc R U . . .
H62A H 0.666510 0.517079 0.332638 0.031 Uiso 1 1 calc R U . . .
C7A C 0.55654(14) 0.7320(2) 0.35963(13) 0.0272(4) Uani 1 1 d . . . . .
H7A H 0.617482 0.719168 0.408884 0.033 Uiso 1 1 calc R U . . .
C8A C 0.49041(15) 0.8255(2) 0.35434(14) 0.0297(4) Uani 1 1 d . . . . .
H8A H 0.498539 0.889469 0.400589 0.036 Uiso 1 1 calc R U . . .
N9A N 0.41012(12) 0.81310(17) 0.27196(12) 0.0248(3) Uani 1 1 d . . . . .
C10A C 0.32530(14) 0.8958(2) 0.23999(15) 0.0288(4) Uani 1 1 d . . . . .
H01A H 0.299412 0.910964 0.173891 0.035 Uiso 1 1 calc R U . . .
H02A H 0.341702 0.987130 0.270028 0.035 Uiso 1 1 calc R U . . .
C11A C 0.25080(17) 0.8304(3) 0.25806(18) 0.0360(5) Uani 1 1 d . . . . .
H11A H 0.273912 0.823723 0.324376 0.043 Uiso 1 1 calc R U . . .
H12A H 0.238032 0.735718 0.232849 0.043 Uiso 1 1 calc R U . . .
C12A C 0.16097(16) 0.9133(3) 0.21594(17) 0.0369(5) Uani 1 1 d . . . . .
H21A H 0.134906 0.912873 0.149766 0.055 Uiso 1 1 calc R U . . .
H22A H 0.174134 1.008517 0.238195 0.055 Uiso 1 1 calc R U . . .
H23A H 0.115719 0.872271 0.232600 0.055 Uiso 1 1 calc R U . . .
N1B N 0.56605(10) 0.21282(16) 0.01752(10) 0.0208(3) Uani 1 1 d . . . . .
C2B C 0.65580(13) 0.1714(2) 0.07057(12) 0.0224(3) Uani 1 1 d . . . . .
H2B H 0.690701 0.223085 0.124496 0.027 Uiso 1 1 calc R U . . .
N3B N 0.70024(11) 0.06816(16) 0.05615(10) 0.0230(3) Uani 1 1 d . . . . .
C4B C 0.64575(12) 0.00004(17) -0.02215(12) 0.0201(3) Uani 1 1 d . . . . .
C5B C 0.55348(12) 0.03388(18) -0.08487(12) 0.0198(3) Uani 1 1 d . . . . .
C6B C 0.51300(13) 0.14492(17) -0.06152(12) 0.0194(3) Uani 1 1 d . . . . .
N6B N 0.42460(11) 0.18605(17) -0.11385(11) 0.0236(3) Uani 1 1 d . . . . .
H61B H 0.401735 0.256006 -0.096868 0.028 Uiso 1 1 calc R U . . .
H62B H 0.389372 0.143135 -0.165220 0.028 Uiso 1 1 calc R U . . .
C7B C 0.52370(13) -0.0636(2) -0.15736(13) 0.0240(3) Uani 1 1 d . . . . .
H7B H 0.464677 -0.066817 -0.210372 0.029 Uiso 1 1 calc R U . . .
C8B C 0.59770(14) -0.15160(19) -0.13473(14) 0.0247(4) Uani 1 1 d . . . . .
H8B H 0.597996 -0.227726 -0.170469 0.030 Uiso 1 1 calc R U . . .
N9B N 0.67213(11) -0.11378(16) -0.05225(11) 0.0220(3) Uani 1 1 d . . . . .
C10B C 0.76130(14) -0.1854(2) -0.00467(14) 0.0267(4) Uani 1 1 d . . . . .
H01B H 0.753177 -0.281827 -0.026581 0.032 Uiso 1 1 calc R U . . .
H02B H 0.779710 -0.187863 0.060888 0.032 Uiso 1 1 calc R U . . .
C11B C 0.83956(15) -0.1194(2) -0.01708(16) 0.0336(4) Uani 1 1 d . . . . .
H11B H 0.849443 -0.023571 0.006104 0.040 Uiso 1 1 calc R U . . .
H12B H 0.821849 -0.116141 -0.082468 0.040 Uiso 1 1 calc R U . . .
C12B C 0.92971(18) -0.2011(4) 0.0334(2) 0.0571(8) Uani 1 1 d . . . . .
H21B H 0.920343 -0.295161 0.009196 0.086 Uiso 1 1 calc R U . . .
H22B H 0.947105 -0.204331 0.098115 0.086 Uiso 1 1 calc R U . . .
H23B H 0.979821 -0.156423 0.025513 0.086 Uiso 1 1 calc R U . . .
Cl1 Cl 0.76231(3) 0.55109(4) 0.15732(3) 0.02046(8) Uani 1 1 d . . . . .
O1 O 0.81875(12) 0.53140(18) 0.11284(12) 0.0362(3) Uani 1 1 d . . . . .
O2 O 0.66418(9) 0.55843(15) 0.08987(9) 0.0277(3) Uani 1 1 d . . . . .
O3 O 0.77421(10) 0.43543(14) 0.21635(10) 0.0273(3) Uani 1 1 d . . . . .
O4 O 0.78779(11) 0.67698(15) 0.20852(10) 0.0309(3) Uani 1 1 d . . . . .
O1W O 0.16444(16) 0.5659(3) 0.05337(17) 0.0677(7) Uani 1 1 d G . . . .
H11W H 0.213662 0.618253 0.071839 0.102 Uiso 1 1 d G U . . .
H12W H 0.149574 0.546659 -0.002677 0.102 Uiso 1 1 d G U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.02264(8) 0.02546(8) 0.02020(8) -0.00662(5) 0.00873(6) -0.00206(5)
N1A 0.0198(7) 0.0243(7) 0.0187(7) -0.0049(5) 0.0071(6) -0.0026(5)
C2A 0.0199(8) 0.0303(9) 0.0202(8) -0.0041(7) 0.0070(6) -0.0030(7)
N3A 0.0205(7) 0.0296(8) 0.0219(7) -0.0020(6) 0.0082(6) -0.0011(6)
C4A 0.0212(7) 0.0217(7) 0.0201(8) 0.0006(6) 0.0098(6) -0.0012(6)
C5A 0.0198(7) 0.0221(7) 0.0183(8) -0.0012(6) 0.0076(6) -0.0018(6)
C6A 0.0199(7) 0.0210(7) 0.0184(7) -0.0012(6) 0.0075(6) -0.0031(6)
N6A 0.0211(7) 0.0305(8) 0.0211(7) -0.0054(6) 0.0052(6) 0.0035(6)
C7A 0.0261(8) 0.0290(9) 0.0213(8) -0.0065(7) 0.0068(7) -0.0013(7)
C8A 0.0322(10) 0.0279(9) 0.0256(9) -0.0080(7) 0.0107(8) -0.0002(8)
N9A 0.0254(7) 0.0231(7) 0.0256(8) -0.0020(6) 0.0116(6) 0.0015(6)
C10A 0.0292(9) 0.0240(8) 0.0357(10) 0.0014(7) 0.0173(8) 0.0044(7)
C11A 0.0360(11) 0.0382(11) 0.0395(12) 0.0112(9) 0.0223(10) 0.0071(9)
C12A 0.0309(10) 0.0426(12) 0.0411(12) 0.0095(10) 0.0200(9) 0.0065(9)
N1B 0.0206(7) 0.0224(7) 0.0166(6) -0.0032(5) 0.0063(5) -0.0015(5)
C2B 0.0213(8) 0.0250(8) 0.0161(7) -0.0032(6) 0.0047(6) -0.0021(6)
N3B 0.0208(7) 0.0253(7) 0.0165(7) -0.0016(5) 0.0033(6) -0.0011(6)
C4B 0.0214(7) 0.0193(7) 0.0171(7) 0.0001(6) 0.0069(6) -0.0009(6)
C5B 0.0196(7) 0.0205(7) 0.0168(7) -0.0021(6) 0.0066(6) -0.0028(6)
C6B 0.0186(7) 0.0217(8) 0.0162(7) -0.0011(6) 0.0068(6) -0.0021(6)
N6B 0.0176(6) 0.0265(7) 0.0206(7) -0.0054(6) 0.0039(6) -0.0016(6)
C7B 0.0219(8) 0.0277(8) 0.0197(8) -0.0066(6) 0.0074(7) -0.0047(6)
C8B 0.0257(9) 0.0223(8) 0.0246(9) -0.0060(6) 0.0105(7) -0.0039(6)
N9B 0.0223(7) 0.0214(7) 0.0204(7) -0.0009(5) 0.0083(6) 0.0009(5)
C10B 0.0275(9) 0.0259(9) 0.0246(9) 0.0033(7) 0.0104(7) 0.0056(7)
C11B 0.0276(10) 0.0389(11) 0.0332(11) -0.0057(8) 0.0132(8) -0.0026(8)
C12B 0.0280(11) 0.091(2) 0.0468(16) -0.0029(15) 0.0126(11) 0.0114(13)
Cl1 0.01824(17) 0.02179(18) 0.01642(17) 0.00207(13) 0.00401(14) 0.00264(13)
O1 0.0377(8) 0.0413(8) 0.0378(8) 0.0123(7) 0.0246(7) 0.0153(7)
O2 0.0209(6) 0.0308(7) 0.0190(6) -0.0013(5) -0.0011(5) 0.0048(5)
O3 0.0258(6) 0.0259(6) 0.0244(7) 0.0081(5) 0.0069(5) 0.0024(5)
O4 0.0306(7) 0.0254(6) 0.0253(7) -0.0055(5) 0.0036(6) -0.0042(6)
O1W 0.0429(11) 0.099(2) 0.0518(13) 0.0044(13) 0.0145(10) -0.0069(12)
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'
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 173.36(6) . .
C2A N1A C6A 118.93(16) . .
C2A N1A Ag1 118.85(12) . .
C6A N1A Ag1 122.10(12) . .
N3A C2A N1A 127.78(17) . .
N3A C2A H2A 116.1 . .
N1A C2A H2A 116.1 . .
C2A N3A C4A 112.55(16) . .
N3A C4A N9A 125.20(17) . .
N3A C4A C5A 126.18(17) . .
N9A C4A C5A 108.62(16) . .
C4A C5A C6A 116.40(16) . .
C4A C5A C7A 107.20(16) . .
C6A C5A C7A 136.40(17) . .
N6A C6A N1A 119.23(16) . .
N6A C6A C5A 122.64(16) . .
N1A C6A C5A 118.12(16) . .
C6A N6A H61A 120.0 . .
C6A N6A H62A 120.0 . .
H61A N6A H62A 120.0 . .
C8A C7A C5A 105.80(17) . .
C8A C7A H7A 127.1 . .
C5A C7A H7A 127.1 . .
C7A C8A N9A 110.28(17) . .
C7A C8A H8A 124.9 . .
N9A C8A H8A 124.9 . .
C4A N9A C8A 108.10(16) . .
C4A N9A C10A 125.03(17) . .
C8A N9A C10A 126.85(17) . .
N9A C10A C11A 113.39(17) . .
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 . .
C10A C11A C12A 111.40(19) . .
C10A C11A H11A 109.3 . .
C12A C11A H11A 109.3 . .
C10A C11A H12A 109.3 . .
C12A C11A H12A 109.3 . .
H11A C11A H12A 108.0 . .
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 119.01(15) . .
C2B N1B Ag1 115.05(12) . .
C6B N1B Ag1 125.41(12) . .
N3B C2B N1B 127.73(16) . .
N3B C2B H2B 116.1 . .
N1B C2B H2B 116.1 . .
C2B N3B C4B 112.45(15) . .
N3B C4B N9B 125.14(16) . .
N3B C4B C5B 126.08(16) . .
N9B C4B C5B 108.78(15) . .
C4B C5B C6B 116.28(15) . .
C4B C5B C7B 107.21(16) . .
C6B C5B C7B 136.44(17) . .
N6B C6B N1B 118.93(16) . .
N6B C6B C5B 122.69(16) . .
N1B C6B C5B 118.38(16) . .
C6B N6B H61B 120.0 . .
C6B N6B H62B 120.0 . .
H61B N6B H62B 120.0 . .
C8B C7B C5B 105.89(16) . .
C8B C7B H7B 127.1 . .
C5B C7B H7B 127.1 . .
C7B C8B N9B 110.39(16) . .
C7B C8B H8B 124.8 . .
N9B C8B H8B 124.8 . .
C4B N9B C8B 107.71(15) . .
C4B N9B C10B 125.93(16) . .
C8B N9B C10B 126.32(16) . .
N9B C10B C11B 113.64(17) . .
N9B C10B H01B 108.8 . .
C11B C10B H01B 108.8 . .
N9B C10B H02B 108.8 . .
C11B C10B H02B 108.8 . .
H01B C10B H02B 107.7 . .
C10B C11B C12B 110.4(2) . .
C10B C11B H11B 109.6 . .
C12B C11B H11B 109.6 . .
C10B C11B H12B 109.6 . .
C12B C11B H12B 109.6 . .
H11B C11B H12B 108.1 . .
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 . .
O1 Cl1 O4 110.29(10) . .
O1 Cl1 O3 109.63(9) . .
O4 Cl1 O3 110.17(9) . .
O1 Cl1 O2 109.50(10) . .
O4 Cl1 O2 108.90(9) . .
O3 Cl1 O2 108.32(9) . .
H11W O1W H12W 104.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1B 2.1263(15) .
Ag1 N1A 2.1276(15) .
N1A C2A 1.360(2) .
N1A C6A 1.364(2) .
C2A N3A 1.315(3) .
C2A H2A 0.9500 .
N3A C4A 1.351(2) .
C4A N9A 1.358(2) .
C4A C5A 1.403(2) .
C5A C6A 1.405(2) .
C5A C7A 1.431(3) .
C6A N6A 1.335(2) .
N6A H61A 0.8800 .
N6A H62A 0.8800 .
C7A C8A 1.372(3) .
C7A H7A 0.9500 .
C8A N9A 1.384(3) .
C8A H8A 0.9500 .
N9A C10A 1.456(2) .
C10A C11A 1.511(3) .
C10A H01A 0.9900 .
C10A H02A 0.9900 .
C11A C12A 1.514(3) .
C11A H11A 0.9900 .
C11A H12A 0.9900 .
C12A H21A 0.9800 .
C12A H22A 0.9800 .
C12A H23A 0.9800 .
N1B C2B 1.358(2) .
N1B C6B 1.359(2) .
C2B N3B 1.318(2) .
C2B H2B 0.9500 .
N3B C4B 1.356(2) .
C4B N9B 1.361(2) .
C4B C5B 1.401(2) .
C5B C6B 1.406(2) .
C5B C7B 1.429(2) .
C6B N6B 1.339(2) .
N6B H61B 0.8800 .
N6B H62B 0.8800 .
C7B C8B 1.370(3) .
C7B H7B 0.9500 .
C8B N9B 1.387(2) .
C8B H8B 0.9500 .
N9B C10B 1.455(2) .
C10B C11B 1.515(3) .
C10B H01B 0.9900 .
C10B H02B 0.9900 .
C11B C12B 1.520(4) .
C11B H11B 0.9900 .
C11B H12B 0.9900 .
C12B H21B 0.9800 .
C12B H22B 0.9800 .
C12B H23B 0.9800 .
Cl1 O1 1.4326(16) .
Cl1 O4 1.4347(15) .
Cl1 O3 1.4443(14) .
Cl1 O2 1.4541(13) .
O1W H11W 0.8690 .
O1W H12W 0.8697 .
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 O3 0.88 2.48 3.062(2) 124.0 . yes
N6A H62A N3B 0.88 2.14 2.975(2) 158.1 2_655 yes
N6B H61B O2 0.88 2.12 2.981(2) 165.5 3_665 yes
N6B H62B O3 0.88 2.12 2.978(2) 164.1 4_565 yes
O1W H11W N3A 0.87 2.16 2.980(3) 156.8 . yes
O1W H12W O1 0.87 2.26 3.059(3) 153.3 3_665 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 1.5(3) . . . .
Ag1 N1A C2A N3A -174.59(16) . . . .
N1A C2A N3A C4A 0.0(3) . . . .
C2A N3A C4A N9A 179.01(18) . . . .
C2A N3A C4A C5A -1.4(3) . . . .
N3A C4A C5A C6A 1.2(3) . . . .
N9A C4A C5A C6A -179.19(16) . . . .
N3A C4A C5A C7A -179.39(18) . . . .
N9A C4A C5A C7A 0.3(2) . . . .
C2A N1A C6A N6A 178.08(17) . . . .
Ag1 N1A C6A N6A -5.9(2) . . . .
C2A N1A C6A C5A -1.7(3) . . . .
Ag1 N1A C6A C5A 174.30(13) . . . .
C4A C5A C6A N6A -179.27(17) . . . .
C7A C5A C6A N6A 1.5(3) . . . .
C4A C5A C6A N1A 0.5(2) . . . .
C7A C5A C6A N1A -178.8(2) . . . .
C4A C5A C7A C8A -0.2(2) . . . .
C6A C5A C7A C8A 179.1(2) . . . .
C5A C7A C8A N9A 0.1(2) . . . .
N3A C4A N9A C8A 179.47(18) . . . .
C5A C4A N9A C8A -0.2(2) . . . .
N3A C4A N9A C10A -1.9(3) . . . .
C5A C4A N9A C10A 178.40(17) . . . .
C7A C8A N9A C4A 0.0(2) . . . .
C7A C8A N9A C10A -178.53(19) . . . .
C4A N9A C10A C11A 86.7(3) . . . .
C8A N9A C10A C11A -95.0(3) . . . .
N9A C10A C11A C12A -174.6(2) . . . .
C6B N1B C2B N3B -1.3(3) . . . .
Ag1 N1B C2B N3B 170.79(16) . . . .
N1B C2B N3B C4B 0.1(3) . . . .
C2B N3B C4B N9B -177.30(18) . . . .
C2B N3B C4B C5B 2.2(3) . . . .
N3B C4B C5B C6B -3.2(3) . . . .
N9B C4B C5B C6B 176.37(16) . . . .
N3B C4B C5B C7B 179.25(17) . . . .
N9B C4B C5B C7B -1.1(2) . . . .
C2B N1B C6B N6B -179.84(17) . . . .
Ag1 N1B C6B N6B 8.9(2) . . . .
C2B N1B C6B C5B 0.2(3) . . . .
Ag1 N1B C6B C5B -171.02(12) . . . .
C4B C5B C6B N6B -178.14(17) . . . .
C7B C5B C6B N6B -1.6(3) . . . .
C4B C5B C6B N1B 1.8(2) . . . .
C7B C5B C6B N1B 178.3(2) . . . .
C4B C5B C7B C8B 0.9(2) . . . .
C6B C5B C7B C8B -175.9(2) . . . .
C5B C7B C8B N9B -0.3(2) . . . .
N3B C4B N9B C8B -179.41(17) . . . .
C5B C4B N9B C8B 1.0(2) . . . .
N3B C4B N9B C10B 2.5(3) . . . .
C5B C4B N9B C10B -177.07(17) . . . .
C7B C8B N9B C4B -0.4(2) . . . .
C7B C8B N9B C10B 177.60(18) . . . .
C4B N9B C10B C11B -82.2(2) . . . .
C8B N9B C10B C11B 100.1(2) . . . .
N9B C10B C11B C12B -179.2(2) . . . .