#------------------------------------------------------------------------------
#$Date: 2025-09-03 18:48:43 +0100 (Wed, 03 Sep 2025) $
#$Revision: 301991 $
#$URL: svn://www.crystallography.net/cod/cif/3/00/05/3000548.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_3000548
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 +, B F4 -, 0.3(H2 O)'
_chemical_formula_sum            'C18 H24.6 Ag B F4 N8 O0.3'
_chemical_formula_weight         552.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 117.686(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7746(10)
_cell_length_b                   9.7554(6)
_cell_length_c                   16.5821(9)
_cell_measurement_reflns_used    9727
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.51
_cell_volume                     2259.6(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      105(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48272
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.360
_diffrn_reflns_theta_min         2.507
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+1.2380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0630
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5236
_reflns_number_total             5602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            3_BF4_x.cif
_cod_data_source_block           BF4_3
_cod_depositor_comments
'Releasing structure 3000548 into public domain as published material.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H24.60 Ag B F4 N8 O0.30'
_cod_database_code               3000548
_cod_database_fobs_code          3000548
_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   0.818
_shelx_estimated_absorpt_t_max   0.930
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.56117(2) 0.86089(2) 0.57206(2) 0.02420(5) Uani 1 1 d . . . . .
N1A N 0.45258(9) 0.70894(13) 0.51583(8) 0.0219(2) Uani 1 1 d . . . . .
C2A C 0.41739(11) 0.66336(16) 0.57177(10) 0.0246(3) Uani 1 1 d . . . . .
H2A H 0.436776 0.712503 0.627030 0.030 Uiso 1 1 calc R U . . .
N3A N 0.35943(10) 0.55879(13) 0.55814(8) 0.0254(3) Uani 1 1 d . . . . .
C4A C 0.33454(10) 0.49462(15) 0.47811(10) 0.0222(3) Uani 1 1 d . . . . .
C5A C 0.36249(10) 0.53289(15) 0.41260(9) 0.0213(3) Uani 1 1 d . . . . .
C6A C 0.42571(10) 0.64402(14) 0.43487(10) 0.0204(3) Uani 1 1 d . . . . .
N6A N 0.46043(9) 0.68939(14) 0.38000(8) 0.0244(2) Uani 1 1 d . . . . .
H61A H 0.499783 0.759813 0.396484 0.029 Uiso 1 1 calc R U . . .
H62A H 0.443933 0.648831 0.327384 0.029 Uiso 1 1 calc R U . . .
C7A C 0.31905(11) 0.43840(16) 0.33865(10) 0.0250(3) Uani 1 1 d . . . . .
H7A H 0.323953 0.438571 0.283672 0.030 Uiso 1 1 calc R U . . .
C8A C 0.26911(12) 0.34792(16) 0.36308(11) 0.0263(3) Uani 1 1 d . . . . .
H8A H 0.233040 0.272883 0.326886 0.032 Uiso 1 1 calc R U . . .
N9A N 0.27837(10) 0.38079(13) 0.44809(9) 0.0249(3) Uani 1 1 d . . . . .
C10A C 0.23913(12) 0.30336(17) 0.49830(12) 0.0308(3) Uani 1 1 d . . . . .
H01A H 0.286842 0.301927 0.563523 0.037 Uiso 1 1 calc R U . . .
H02A H 0.228455 0.207494 0.476176 0.037 Uiso 1 1 calc R U . . .
C11A C 0.14608(14) 0.3605(2) 0.48946(14) 0.0390(4) Uani 1 1 d . . . . .
H11A H 0.098915 0.368014 0.424265 0.047 Uiso 1 1 calc R U . . .
H12A H 0.157043 0.453396 0.516515 0.047 Uiso 1 1 calc R U . . .
C12A C 0.10672(18) 0.2670(3) 0.53797(18) 0.0665(7) Uani 1 1 d . . . . .
H21A H 0.095087 0.175511 0.510478 0.100 Uiso 1 1 calc R U . . .
H22A H 0.046541 0.304910 0.531991 0.100 Uiso 1 1 calc R U . . .
H23A H 0.153271 0.260536 0.602601 0.100 Uiso 1 1 calc R U . . .
N1B N 0.66968(9) 1.00857(13) 0.64438(8) 0.0235(2) Uani 1 1 d . . . . .
C2B C 0.71419(11) 1.07381(17) 0.60197(11) 0.0261(3) Uani 1 1 d . . . . .
H2B H 0.697966 1.043362 0.542129 0.031 Uiso 1 1 calc R U . . .
N3B N 0.77686(10) 1.17380(15) 0.63389(9) 0.0276(3) Uani 1 1 d . . . . .
C4B C 0.79520(10) 1.21170(15) 0.71881(11) 0.0250(3) Uani 1 1 d . . . . .
C5B C 0.75648(11) 1.15372(15) 0.77131(11) 0.0242(3) Uani 1 1 d . . . . .
C6B C 0.69081(10) 1.04590(15) 0.73064(10) 0.0233(3) Uani 1 1 d . . . . .
N6B N 0.65003(10) 0.97925(15) 0.77385(9) 0.0296(3) Uani 1 1 d . . . . .
H61B H 0.609822 0.911741 0.746502 0.036 Uiso 1 1 calc R U . . .
H62B H 0.663324 1.002784 0.829723 0.036 Uiso 1 1 calc R U . . .
C7B C 0.79556(13) 1.22591(18) 0.85613(12) 0.0330(3) Uani 1 1 d . . . . .
H7B H 0.782696 1.209855 0.905902 0.040 Uiso 1 1 calc R U . . .
C8B C 0.85502(14) 1.32237(19) 0.85060(13) 0.0377(4) Uani 1 1 d . . . . .
H8B H 0.891126 1.386286 0.897270 0.045 Uiso 1 1 calc R U . . .
N9B N 0.85550(10) 1.31431(15) 0.76762(10) 0.0308(3) Uani 1 1 d . . . . .
C10B C 0.90951(13) 1.39981(18) 0.73558(14) 0.0362(4) Uani 1 1 d . . . . .
H01B H 0.922296 1.489475 0.767038 0.043 Uiso 1 1 calc R U . . .
H02B H 0.869979 1.416757 0.669566 0.043 Uiso 1 1 calc R U . . .
C11B C 1.00362(14) 1.3368(2) 0.75151(17) 0.0454(5) Uani 1 1 d . . . . .
H11B H 1.043889 1.320851 0.817535 0.054 Uiso 1 1 calc R U . . .
H12B H 0.991327 1.246985 0.720294 0.054 Uiso 1 1 calc R U . . .
C12B C 1.05669(14) 1.4278(2) 0.71680(17) 0.0471(5) Uani 1 1 d . . . . .
H21B H 1.018696 1.439049 0.650772 0.071 Uiso 1 1 calc R U . . .
H22B H 1.118410 1.385857 0.730611 0.071 Uiso 1 1 calc R U . . .
H23B H 1.067493 1.517578 0.746435 0.071 Uiso 1 1 calc R U . . .
B1 B 0.39563(13) 0.45149(18) 0.15719(11) 0.0252(3) Uani 1 1 d . . . . .
F1 F 0.42171(8) 0.33328(11) 0.20917(7) 0.0351(2) Uani 1 1 d . . . . .
F2 F 0.42855(7) 0.44154(10) 0.09127(6) 0.0300(2) Uani 1 1 d . . . . .
F3 F 0.43942(7) 0.56561(10) 0.21202(7) 0.0318(2) Uani 1 1 d . . . . .
F4 F 0.29774(7) 0.46876(11) 0.11379(7) 0.0376(2) Uani 1 1 d . . . . .
O1W O 0.8881(4) 1.0642(6) 0.5452(3) 0.0505(12) Uani 0.3 1 d G . P . .
H1WA H 0.876898 1.015255 0.582976 0.076 Uiso 0.3 1 d G U P . .
H1WB H 0.847430 1.042372 0.489535 0.076 Uiso 0.3 1 d G U P . .
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 0.02442(7) 0.02618(7) 0.02180(7) -0.00664(4) 0.01055(5) -0.00353(4)
N1A 0.0248(6) 0.0220(6) 0.0185(5) -0.0023(4) 0.0098(5) 0.0000(5)
C2A 0.0286(7) 0.0267(7) 0.0180(6) -0.0019(5) 0.0104(6) 0.0010(6)
N3A 0.0312(6) 0.0263(6) 0.0197(6) 0.0008(5) 0.0127(5) 0.0003(5)
C4A 0.0236(7) 0.0202(6) 0.0214(6) 0.0014(5) 0.0093(5) 0.0016(5)
C5A 0.0235(7) 0.0207(6) 0.0195(6) -0.0012(5) 0.0099(5) 0.0025(5)
C6A 0.0201(6) 0.0220(7) 0.0177(6) -0.0006(5) 0.0076(5) 0.0022(5)
N6A 0.0287(6) 0.0267(6) 0.0211(6) -0.0048(5) 0.0144(5) -0.0038(5)
C7A 0.0263(7) 0.0264(7) 0.0225(7) -0.0051(5) 0.0114(6) -0.0002(6)
C8A 0.0267(7) 0.0236(7) 0.0264(7) -0.0053(5) 0.0106(6) -0.0001(5)
N9A 0.0280(7) 0.0218(6) 0.0243(6) 0.0010(5) 0.0117(5) -0.0011(5)
C10A 0.0353(8) 0.0268(8) 0.0312(8) 0.0034(6) 0.0161(7) -0.0054(6)
C11A 0.0350(9) 0.0464(11) 0.0388(10) -0.0045(8) 0.0198(8) -0.0063(7)
C12A 0.0520(13) 0.100(2) 0.0587(14) 0.0031(14) 0.0352(12) -0.0184(14)
N1B 0.0235(6) 0.0245(6) 0.0226(6) -0.0038(5) 0.0109(5) 0.0000(5)
C2B 0.0251(7) 0.0296(8) 0.0248(7) -0.0030(6) 0.0125(6) 0.0007(6)
N3B 0.0247(6) 0.0295(6) 0.0278(6) 0.0001(5) 0.0116(5) -0.0004(5)
C4B 0.0213(7) 0.0216(7) 0.0282(7) -0.0001(5) 0.0080(6) 0.0022(5)
C5B 0.0226(7) 0.0228(7) 0.0230(7) -0.0022(5) 0.0072(6) 0.0023(5)
C6B 0.0215(6) 0.0236(7) 0.0235(7) -0.0029(5) 0.0094(5) 0.0025(5)
N6B 0.0326(7) 0.0349(7) 0.0236(6) -0.0073(5) 0.0149(5) -0.0092(6)
C7B 0.0365(9) 0.0321(8) 0.0269(8) -0.0084(6) 0.0118(7) -0.0044(7)
C8B 0.0394(9) 0.0325(9) 0.0323(9) -0.0101(7) 0.0093(7) -0.0070(7)
N9B 0.0280(7) 0.0252(7) 0.0332(7) -0.0011(6) 0.0091(6) -0.0040(5)
C10B 0.0314(8) 0.0262(8) 0.0455(10) 0.0023(7) 0.0132(8) -0.0047(7)
C11B 0.0314(9) 0.0391(10) 0.0591(13) 0.0143(9) 0.0154(9) 0.0024(7)
C12B 0.0348(9) 0.0398(10) 0.0640(13) 0.0073(9) 0.0207(9) -0.0022(8)
B1 0.0317(8) 0.0260(8) 0.0214(7) -0.0031(6) 0.0154(7) 0.0011(6)
F1 0.0517(6) 0.0307(5) 0.0296(5) 0.0040(4) 0.0244(5) 0.0027(4)
F2 0.0399(5) 0.0332(5) 0.0232(4) 0.0017(4) 0.0200(4) 0.0067(4)
F3 0.0372(5) 0.0315(5) 0.0292(5) -0.0091(4) 0.0176(4) -0.0037(4)
F4 0.0293(5) 0.0416(6) 0.0405(6) -0.0130(5) 0.0152(4) 0.0014(4)
O1W 0.043(3) 0.074(4) 0.040(2) 0.003(2) 0.023(2) 0.001(2)
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'
B B 0.0013 0.0007 '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'
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 N1B 172.71(5) . .
C2A N1A C6A 118.84(13) . .
C2A N1A Ag1 115.50(10) . .
C6A N1A Ag1 125.11(10) . .
N3A C2A N1A 127.41(14) . .
N3A C2A H2A 116.3 . .
N1A C2A H2A 116.3 . .
C2A N3A C4A 112.91(13) . .
N3A C4A N9A 125.43(14) . .
N3A C4A C5A 125.91(14) . .
N9A C4A C5A 108.65(13) . .
C4A C5A C6A 116.37(13) . .
C4A C5A C7A 107.19(13) . .
C6A C5A C7A 136.37(14) . .
N6A C6A N1A 118.61(13) . .
N6A C6A C5A 122.91(13) . .
N1A C6A C5A 118.48(13) . .
C6A N6A H61A 120.0 . .
C6A N6A H62A 120.0 . .
H61A N6A H62A 120.0 . .
C8A C7A C5A 105.98(13) . .
C8A C7A H7A 127.0 . .
C5A C7A H7A 127.0 . .
C7A C8A N9A 110.49(13) . .
C7A C8A H8A 124.8 . .
N9A C8A H8A 124.8 . .
C4A N9A C8A 107.67(13) . .
C4A N9A C10A 126.18(13) . .
C8A N9A C10A 126.08(14) . .
N9A C10A C11A 113.83(14) . .
N9A C10A H01A 108.8 . .
C11A C10A H01A 108.8 . .
N9A C10A H02A 108.8 . .
C11A C10A H02A 108.8 . .
H01A C10A H02A 107.7 . .
C10A C11A C12A 110.04(18) . .
C10A C11A H11A 109.7 . .
C12A C11A H11A 109.7 . .
C10A C11A H12A 109.7 . .
C12A C11A H12A 109.7 . .
H11A C11A H12A 108.2 . .
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 119.05(13) . .
C6B N1B Ag1 120.92(10) . .
C2B N1B Ag1 119.88(10) . .
N3B C2B N1B 127.74(14) . .
N3B C2B H2B 116.1 . .
N1B C2B H2B 116.1 . .
C2B N3B C4B 112.34(14) . .
N3B C4B N9B 125.04(15) . .
N3B C4B C5B 126.58(14) . .
N9B C4B C5B 108.38(14) . .
C4B C5B C6B 116.22(14) . .
C4B C5B C7B 107.47(14) . .
C6B C5B C7B 136.30(16) . .
N6B C6B N1B 119.43(14) . .
N6B C6B C5B 122.52(14) . .
N1B C6B C5B 118.05(14) . .
C6B N6B H61B 120.0 . .
C6B N6B H62B 120.0 . .
H61B N6B H62B 120.0 . .
C8B C7B C5B 105.64(16) . .
C8B C7B H7B 127.2 . .
C5B C7B H7B 127.2 . .
C7B C8B N9B 110.51(15) . .
C7B C8B H8B 124.7 . .
N9B C8B H8B 124.7 . .
C4B N9B C8B 107.99(14) . .
C4B N9B C10B 124.78(15) . .
C8B N9B C10B 127.23(15) . .
N9B C10B C11B 113.35(15) . .
N9B C10B H01B 108.9 . .
C11B C10B H01B 108.9 . .
N9B C10B H02B 108.9 . .
C11B C10B H02B 108.9 . .
H01B C10B H02B 107.7 . .
C12B C11B C10B 111.63(17) . .
C12B C11B H11B 109.3 . .
C10B C11B H11B 109.3 . .
C12B C11B H12B 109.3 . .
C10B 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 . .
F4 B1 F1 111.37(14) . .
F4 B1 F3 109.70(13) . .
F1 B1 F3 110.13(13) . .
F4 B1 F2 109.24(13) . .
F1 B1 F2 108.34(13) . .
F3 B1 F2 107.99(13) . .
H1WA O1W H1WB 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1A 2.1253(13) .
Ag1 N1B 2.1298(13) .
N1A C2A 1.358(2) .
N1A C6A 1.3617(18) .
C2A N3A 1.317(2) .
C2A H2A 0.9500 .
N3A C4A 1.3502(19) .
C4A N9A 1.3623(19) .
C4A C5A 1.400(2) .
C5A C6A 1.401(2) .
C5A C7A 1.429(2) .
C6A N6A 1.3367(19) .
N6A H61A 0.8800 .
N6A H62A 0.8800 .
C7A C8A 1.364(2) .
C7A H7A 0.9500 .
C8A N9A 1.386(2) .
C8A H8A 0.9500 .
N9A C10A 1.458(2) .
C10A C11A 1.512(3) .
C10A H01A 0.9900 .
C10A H02A 0.9900 .
C11A C12A 1.526(3) .
C11A H11A 0.9900 .
C11A H12A 0.9900 .
C12A H21A 0.9800 .
C12A H22A 0.9800 .
C12A H23A 0.9800 .
N1B C6B 1.3588(19) .
N1B C2B 1.361(2) .
C2B N3B 1.313(2) .
C2B H2B 0.9500 .
N3B C4B 1.351(2) .
C4B N9B 1.359(2) .
C4B C5B 1.395(2) .
C5B C6B 1.409(2) .
C5B C7B 1.431(2) .
C6B N6B 1.334(2) .
N6B H61B 0.8800 .
N6B H62B 0.8800 .
C7B C8B 1.361(3) .
C7B H7B 0.9500 .
C8B N9B 1.382(2) .
C8B H8B 0.9500 .
N9B C10B 1.458(2) .
C10B C11B 1.512(3) .
C10B H01B 0.9900 .
C10B H02B 0.9900 .
C11B C12B 1.506(3) .
C11B H11B 0.9900 .
C11B H12B 0.9900 .
C12B H21B 0.9800 .
C12B H22B 0.9800 .
C12B H23B 0.9800 .
B1 F4 1.378(2) .
B1 F1 1.383(2) .
B1 F3 1.3999(19) .
B1 F2 1.4148(18) .
O1W H1WA 0.8693 .
O1W H1WB 0.8707 .
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 F2 0.88 2.06 2.9274(16) 167.8 2_655 yes
N6A H62A F3 0.88 2.05 2.9100(15) 165.9 . yes
N6B H61B F3 0.88 2.48 3.0191(17) 119.7 4_576 yes
N6B H62B N3A 0.88 2.12 2.9617(18) 159.2 2_656 yes
O1W H1WA N3B 0.87 2.61 2.965(5) 105.3 . yes
O1W H1WB F4 0.87 2.25 3.038(5) 151.0 2_655 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 1.3(2) . . . .
Ag1 N1A C2A N3A -170.67(13) . . . .
N1A C2A N3A C4A -0.4(2) . . . .
C2A N3A C4A N9A 177.52(15) . . . .
C2A N3A C4A C5A -2.0(2) . . . .
N3A C4A C5A C6A 3.3(2) . . . .
N9A C4A C5A C6A -176.30(13) . . . .
N3A C4A C5A C7A -179.23(14) . . . .
N9A C4A C5A C7A 1.22(16) . . . .
C2A N1A C6A N6A 179.90(13) . . . .
Ag1 N1A C6A N6A -9.02(19) . . . .
C2A N1A C6A C5A 0.2(2) . . . .
Ag1 N1A C6A C5A 171.26(10) . . . .
C4A C5A C6A N6A 178.13(14) . . . .
C7A C5A C6A N6A 1.6(3) . . . .
C4A C5A C6A N1A -2.2(2) . . . .
C7A C5A C6A N1A -178.72(16) . . . .
C4A C5A C7A C8A -0.93(17) . . . .
C6A C5A C7A C8A 175.84(17) . . . .
C5A C7A C8A N9A 0.32(18) . . . .
N3A C4A N9A C8A 179.42(14) . . . .
C5A C4A N9A C8A -1.03(17) . . . .
N3A C4A N9A C10A -3.5(2) . . . .
C5A C4A N9A C10A 176.10(14) . . . .
C7A C8A N9A C4A 0.43(18) . . . .
C7A C8A N9A C10A -176.70(15) . . . .
C4A N9A C10A C11A 84.8(2) . . . .
C8A N9A C10A C11A -98.55(19) . . . .
N9A C10A C11A C12A 175.66(17) . . . .
C6B N1B C2B N3B -1.0(2) . . . .
Ag1 N1B C2B N3B 174.54(13) . . . .
N1B C2B N3B C4B -0.6(2) . . . .
C2B N3B C4B N9B -178.54(15) . . . .
C2B N3B C4B C5B 1.5(2) . . . .
N3B C4B C5B C6B -0.8(2) . . . .
N9B C4B C5B C6B 179.21(13) . . . .
N3B C4B C5B C7B -179.84(15) . . . .
N9B C4B C5B C7B 0.17(18) . . . .
C2B N1B C6B N6B -177.67(14) . . . .
Ag1 N1B C6B N6B 6.88(19) . . . .
C2B N1B C6B C5B 1.6(2) . . . .
Ag1 N1B C6B C5B -173.81(10) . . . .
C4B C5B C6B N6B 178.45(14) . . . .
C7B C5B C6B N6B -2.9(3) . . . .
C4B C5B C6B N1B -0.8(2) . . . .
C7B C5B C6B N1B 177.83(17) . . . .
C4B C5B C7B C8B 0.00(19) . . . .
C6B C5B C7B C8B -178.75(18) . . . .
C5B C7B C8B N9B -0.2(2) . . . .
N3B C4B N9B C8B 179.74(16) . . . .
C5B C4B N9B C8B -0.27(18) . . . .
N3B C4B N9B C10B 0.2(3) . . . .
C5B C4B N9B C10B -179.77(15) . . . .
C7B C8B N9B C4B 0.3(2) . . . .
C7B C8B N9B C10B 179.76(16) . . . .
C4B N9B C10B C11B -85.2(2) . . . .
C8B N9B C10B C11B 95.4(2) . . . .
N9B C10B C11B C12B 179.54(18) . . . .