#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/13/7021379.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_7021379
loop_
_publ_author_name
'Barceló-Oliver, Miquel'
'Baquero, Beatriz Adriana'
'Bauzá, Antonio'
'García-Raso, Angel'
'Vich, Roberto'
'Mata, Ignasi'
'Molins, Elies'
'Terrón, Angel'
'Frontera, Antonio'
_publ_section_title
;
 Experimental and theoretical studies on the coordination chemistry of the
 N(1)-hexyl substituted pyrimidines (uracil, 5-fluorouracil and cytosine).
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7631
_journal_page_last               7642
_journal_paper_doi               10.1039/c3dt32922d
_journal_volume                  42
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C40 H64 Ag N9 O11'
_chemical_formula_sum            'C40 H64 Ag N9 O11'
_chemical_formula_weight         954.87
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2010-05-01T16:42:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 134.580(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.2789(12)
_cell_length_b                   25.2623(12)
_cell_length_c                   19.2793(13)
_cell_measurement_reflns_used    8470
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      29.4362
_cell_measurement_theta_min      2.4811
_cell_measurement_wavelength     0.71073
_cell_volume                     9463.2(12)
_computing_cell_refinement       'CrysAlis RED (Oxford, 2007)'
_computing_data_collection       'CrysAlis RED (Oxford, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford, 2007)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur Ruby'
_diffrn_measurement_method       '/o oscillation scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36867
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.49
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4016
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         9286
_refine_ls_number_restraints     699
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.103
_refine_ls_R_factor_gt           0.05
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0606P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                5285
_reflns_number_total             9286
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3dt32922d.txt
_cod_data_source_block           mb280410
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7021379
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.5 0.744833(14) 0.25 0.04733(10) Uani 1 2 d S . .
N101 N 0.5 0.86059(14) 0.25 0.0427(9) Uani 1 2 d S . .
O102 O 0.5 0.90930(14) 0.25 0.0720(10) Uani 1 2 d S . .
O103 O 0.44720(7) 0.83442(9) 0.21191(11) 0.0604(6) Uani 1 1 d . . .
N1 N 0.22458(7) 0.67650(9) -0.12504(10) 0.0377(6) Uani 1 1 d D . .
C2 C 0.28850(9) 0.68719(12) -0.08930(13) 0.0421(8) Uani 1 1 d D A .
O2 O 0.30019(6) 0.68680(9) -0.13996(10) 0.0589(6) Uani 1 1 d D . .
N3 N 0.33873(7) 0.69844(9) 0.00832(11) 0.0417(6) Uani 1 1 d D . .
H3 H 0.3797 0.7062 0.0325 0.05 Uiso 1 1 calc R A .
C4 C 0.33196(9) 0.69884(11) 0.07187(13) 0.0374(7) Uani 1 1 d D A .
O4 O 0.38182(6) 0.71210(9) 0.15798(9) 0.0526(6) Uani 1 1 d D . .
C5 C 0.26523(9) 0.68490(11) 0.03099(14) 0.0383(7) Uani 1 1 d D . .
H5 H 0.2568 0.6828 0.0711 0.046 Uiso 1 1 calc R A .
C6 C 0.21502(9) 0.67485(11) -0.06411(13) 0.0381(7) Uani 1 1 d D A .
H6 H 0.1707 0.6662 -0.0909 0.046 Uiso 1 1 calc R . .
C7 C 0.16681(10) 0.66498(12) -0.22982(14) 0.0463(8) Uani 0.5 1 d PDU A 1
H7A H 0.1717 0.687 -0.2672 0.056 Uiso 0.5 1 calc PR A 1
H7B H 0.1231 0.6751 -0.2503 0.056 Uiso 0.5 1 calc PR A 1
C8 C 0.1630(3) 0.6060(2) -0.2551(4) 0.062(2) Uani 0.5 1 d PDU A 1
H8A H 0.1227 0.6015 -0.326 0.074 Uiso 0.5 1 calc PR A 1
H8B H 0.2045 0.5977 -0.2415 0.074 Uiso 0.5 1 calc PR A 1
C9 C 0.1577(2) 0.5668(2) -0.2044(3) 0.0410(17) Uani 0.5 1 d PDU A 1
H9A H 0.1192 0.5771 -0.212 0.049 Uiso 0.5 1 calc PR A 1
H9B H 0.2004 0.5683 -0.1341 0.049 Uiso 0.5 1 calc PR A 1
C10 C 0.1463(3) 0.5089(2) -0.2386(4) 0.063(2) Uani 0.5 1 d PDU A 1
H10A H 0.1021 0.5063 -0.3078 0.076 Uiso 0.5 1 calc PR A 1
H10B H 0.1835 0.4984 -0.2339 0.076 Uiso 0.5 1 calc PR A 1
C11 C 0.1451(3) 0.4718(3) -0.1808(4) 0.075(2) Uani 0.5 1 d PDU A 1
H11A H 0.1178 0.4882 -0.1703 0.091 Uiso 0.5 1 calc PR A 1
H11B H 0.1929 0.4681 -0.1161 0.091 Uiso 0.5 1 calc PR A 1
C12 C 0.1169(3) 0.4168(3) -0.2210(6) 0.101(3) Uani 0.5 1 d PDU A 1
H12A H 0.085 0.4176 -0.2921 0.152 Uiso 0.5 1 calc PR A 1
H12B H 0.0926 0.4047 -0.2035 0.152 Uiso 0.5 1 calc PR A 1
H12C H 0.1549 0.3925 -0.1936 0.152 Uiso 0.5 1 calc PR A 1
C7' C 0.16681(10) 0.66498(12) -0.22982(14) 0.0463(8) Uani 0.5 1 d PU A 2
H7'1 H 0.1229 0.6715 -0.2488 0.056 Uiso 0.5 1 calc PR A 2
H7'2 H 0.169 0.6895 -0.2676 0.056 Uiso 0.5 1 calc PR A 2
C8' C 0.1675(2) 0.6113(3) -0.2543(4) 0.0472(18) Uani 0.5 1 d PU A 2
H8'1 H 0.2121 0.6039 -0.2329 0.057 Uiso 0.5 1 calc PR A 2
H8'2 H 0.1305 0.6065 -0.3258 0.057 Uiso 0.5 1 calc PR A 2
C9' C 0.1567(4) 0.5722(4) -0.2040(6) 0.078(3) Uani 0.5 1 d PU A 2
H9'1 H 0.197 0.5739 -0.1326 0.093 Uiso 0.5 1 calc PR A 2
H9'2 H 0.1155 0.5828 -0.2182 0.093 Uiso 0.5 1 calc PR A 2
C10' C 0.1479(4) 0.5166(4) -0.2381(6) 0.078(3) Uani 0.5 1 d PU A 2
H10C H 0.1913 0.5047 -0.2167 0.093 Uiso 0.5 1 calc PR A 2
H10D H 0.1115 0.5159 -0.3101 0.093 Uiso 0.5 1 calc PR A 2
C11' C 0.1279(4) 0.4767(4) -0.1977(6) 0.096(3) Uani 0.5 1 d PU A 2
H11C H 0.0805 0.4839 -0.2281 0.115 Uiso 0.5 1 calc PR A 2
H11D H 0.16 0.4805 -0.1263 0.115 Uiso 0.5 1 calc PR A 2
C12' C 0.1329(4) 0.4175(4) -0.2252(7) 0.099(3) Uani 0.5 1 d PU A 2
H12D H 0.1719 0.4157 -0.2186 0.148 Uiso 0.5 1 calc PR A 2
H12E H 0.0903 0.4093 -0.2925 0.148 Uiso 0.5 1 calc PR A 2
H12F H 0.1395 0.3918 -0.1811 0.148 Uiso 0.5 1 calc PR A 2
N21 N 0.59852(7) 0.67313(10) 0.07161(11) 0.0442(6) Uani 1 1 d D . .
C22 C 0.62762(9) 0.68763(12) 0.16295(14) 0.0425(8) Uani 1 1 d D B .
O22 O 0.68927(6) 0.69077(9) 0.23397(10) 0.0580(6) Uani 1 1 d D . .
N23 N 0.58115(7) 0.69975(9) 0.16787(11) 0.0403(6) Uani 1 1 d D . .
H23 H 0.5981 0.7093 0.2251 0.048 Uiso 1 1 calc R B .
C24 C 0.51129(8) 0.69843(12) 0.09286(13) 0.0392(7) Uani 1 1 d D A .
O24 O 0.47540(6) 0.71089(8) 0.10873(9) 0.0467(5) Uani 1 1 d D . .
C25 C 0.48460(9) 0.68192(12) 0.00123(14) 0.0429(8) Uani 1 1 d D . .
H25 H 0.4364 0.6792 -0.054 0.051 Uiso 1 1 calc R A .
C26 C 0.52931(9) 0.67020(12) -0.00534(14) 0.0458(8) Uani 1 1 d D A .
H26 H 0.5116 0.6594 -0.0666 0.055 Uiso 1 1 calc R . .
C27 C 0.64558(9) 0.65891(13) 0.06011(16) 0.0567(8) Uani 0.5 1 d PDU B 3
H27A H 0.6206 0.6645 -0.0089 0.068 Uiso 0.5 1 calc PR B 3
H27B H 0.6849 0.6838 0.0997 0.068 Uiso 0.5 1 calc PR B 3
C28 C 0.6734(2) 0.6041(2) 0.0877(4) 0.064(2) Uani 0.5 1 d PDU B 3
H28A H 0.6987 0.5972 0.1565 0.077 Uiso 0.5 1 calc PR B 3
H28B H 0.7056 0.5994 0.0803 0.077 Uiso 0.5 1 calc PR B 3
C29 C 0.6133(3) 0.5664(2) 0.0213(5) 0.080(2) Uani 0.5 1 d PDU B 3
H29A H 0.5853 0.5759 -0.0476 0.097 Uiso 0.5 1 calc PR B 3
H29B H 0.5837 0.5688 0.0335 0.097 Uiso 0.5 1 calc PR B 3
C30 C 0.6404(3) 0.5104(2) 0.0406(5) 0.081(2) Uani 0.5 1 d PDU B 3
H30A H 0.6722 0.5088 0.032 0.097 Uiso 0.5 1 calc PR B 3
H30B H 0.6668 0.5007 0.1089 0.097 Uiso 0.5 1 calc PR B 3
C31 C 0.5831(3) 0.4714(3) -0.0267(5) 0.110(3) Uani 0.5 1 d PDU B 3
H31A H 0.5542 0.4698 -0.0131 0.132 Uiso 0.5 1 calc PR B 3
H31B H 0.5537 0.4829 -0.095 0.132 Uiso 0.5 1 calc PR B 3
C32 C 0.6123(4) 0.4178(3) -0.0126(6) 0.132(3) Uani 0.5 1 d PDU B 3
H32A H 0.6414 0.4196 -0.0252 0.198 Uiso 0.5 1 calc PR B 3
H32B H 0.5747 0.3927 -0.0578 0.198 Uiso 0.5 1 calc PR B 3
H32C H 0.64 0.406 0.0545 0.198 Uiso 0.5 1 calc PR B 3
C27' C 0.64558(9) 0.65891(13) 0.06011(16) 0.0567(8) Uani 0.5 1 d PDU B 4
H27C H 0.6851 0.6836 0.0983 0.068 Uiso 0.5 1 calc PR B 4
H27D H 0.6208 0.6617 -0.0092 0.068 Uiso 0.5 1 calc PR B 4
C28' C 0.6710(3) 0.6025(3) 0.0959(5) 0.074(2) Uani 0.5 1 d PDU B 4
H28C H 0.7076 0.5958 0.0975 0.089 Uiso 0.5 1 calc PR B 4
H28D H 0.693 0.6007 0.164 0.089 Uiso 0.5 1 calc PR B 4
C29' C 0.6203(3) 0.5574(3) 0.0408(6) 0.085(3) Uani 0.5 1 d PDU B 4
H29C H 0.598 0.5586 -0.0275 0.102 Uiso 0.5 1 calc PR B 4
H29D H 0.5839 0.5631 0.0398 0.102 Uiso 0.5 1 calc PR B 4
C30' C 0.6506(4) 0.5016(3) 0.0816(6) 0.114(3) Uani 0.5 1 d PDU B 4
H30C H 0.686 0.4953 0.0808 0.137 Uiso 0.5 1 calc PR B 4
H30D H 0.6738 0.5005 0.1503 0.137 Uiso 0.5 1 calc PR B 4
C31' C 0.5982(4) 0.4569(4) 0.0265(5) 0.157(4) Uani 0.5 1 d PDU B 4
H31C H 0.5573 0.4661 0.0141 0.188 Uiso 0.5 1 calc PR B 4
H31D H 0.6186 0.424 0.0655 0.188 Uiso 0.5 1 calc PR B 4
C32' C 0.5769(5) 0.4486(5) -0.0719(6) 0.186(4) Uani 0.5 1 d PDU B 4
H32D H 0.5787 0.4825 -0.0947 0.28 Uiso 0.5 1 calc PR B 4
H32E H 0.5299 0.4345 -0.1204 0.28 Uiso 0.5 1 calc PR B 4
H32F H 0.6085 0.4235 -0.0624 0.28 Uiso 0.5 1 calc PR B 4
Ag2 Ag 0.5 0.741263(14) 0.75 0.04834(9) Uani 1 2 d S . .
N204 N 0.5 0.62505(15) 0.75 0.0499(10) Uani 1 2 d S . .
O206 O 0.49323(8) 0.65159(10) 0.68848(11) 0.0718(7) Uani 1 1 d . . .
O205 O 0.5 0.57694(15) 0.75 0.0855(11) Uani 1 2 d S . .
N41 N 0.40662(7) 0.81520(9) 0.93492(11) 0.0392(6) Uani 1 1 d D . .
C42 C 0.46910(9) 0.80992(11) 0.96386(13) 0.0388(7) Uani 1 1 d D C .
O42 O 0.52430(6) 0.81615(9) 1.04676(10) 0.0517(6) Uani 1 1 d D . .
N43 N 0.46383(7) 0.79688(9) 0.88918(10) 0.0370(6) Uani 1 1 d D . .
H43 H 0.5028 0.7936 0.905 0.044 Uiso 1 1 calc R C .
C44 C 0.40507(9) 0.78862(11) 0.79389(13) 0.0353(7) Uani 1 1 d D C .
O44 O 0.40861(6) 0.77638(9) 0.73505(10) 0.0504(6) Uani 1 1 d D . .
C45 C 0.34284(9) 0.79416(12) 0.77040(14) 0.0441(8) Uani 1 1 d D . .
H45 H 0.2996 0.7885 0.7057 0.053 Uiso 1 1 calc R C .
C46 C 0.34629(10) 0.80740(12) 0.84097(15) 0.0455(8) Uani 1 1 d D C .
H46 H 0.3045 0.8115 0.8245 0.055 Uiso 1 1 calc R . .
C47 C 0.40589(10) 0.83181(12) 1.00760(15) 0.0536(8) Uani 0.5 1 d PDU C 5
H47A H 0.4509 0.8238 1.0739 0.064 Uiso 0.5 1 calc PR C 5
H47B H 0.37 0.8118 0.9973 0.064 Uiso 0.5 1 calc PR C 5
C48 C 0.3912(2) 0.8920(2) 0.9987(4) 0.0581(19) Uani 0.5 1 d PDU C 5
H48A H 0.3448 0.8985 0.9331 0.07 Uiso 0.5 1 calc PR C 5
H48B H 0.3892 0.9011 1.0466 0.07 Uiso 0.5 1 calc PR C 5
C49 C 0.4393(3) 0.9291(2) 1.0127(5) 0.076(2) Uani 0.5 1 d PDU C 5
H49A H 0.4455 0.9178 0.9701 0.091 Uiso 0.5 1 calc PR C 5
H49B H 0.4845 0.926 1.0809 0.091 Uiso 0.5 1 calc PR C 5
C50 C 0.4181(3) 0.9885(3) 0.9918(4) 0.082(2) Uani 0.5 1 d PDU C 5
H50A H 0.4482 1.0081 0.9892 0.099 Uiso 0.5 1 calc PR C 5
H50B H 0.3703 0.9916 0.9271 0.099 Uiso 0.5 1 calc PR C 5
C51 C 0.4228(3) 1.0135(3) 1.0660(4) 0.101(2) Uani 0.5 1 d PDU C 5
H51A H 0.4708 1.0114 1.1307 0.121 Uiso 0.5 1 calc PR C 5
H51B H 0.393 0.9941 1.0694 0.121 Uiso 0.5 1 calc PR C 5
C52 C 0.4001(4) 1.0722(3) 1.0400(6) 0.126(3) Uani 0.5 1 d PDU C 5
H52A H 0.4398 1.0951 1.0886 0.189 Uiso 0.5 1 calc PR C 5
H52B H 0.3643 1.0787 1.0393 0.189 Uiso 0.5 1 calc PR C 5
H52C H 0.3818 1.0799 0.9756 0.189 Uiso 0.5 1 calc PR C 5
C47' C 0.40589(10) 0.83181(12) 1.00760(15) 0.0536(8) Uani 0.5 1 d PDU C 6
H47C H 0.4537 0.8319 1.0728 0.064 Uiso 0.5 1 calc PR C 6
H47D H 0.3797 0.8054 1.0087 0.064 Uiso 0.5 1 calc PR C 6
C48' C 0.3751(3) 0.8852(2) 0.9889(5) 0.0602(19) Uani 0.5 1 d PDU C 6
H48C H 0.33 0.8874 0.9204 0.072 Uiso 0.5 1 calc PR C 6
H48D H 0.3673 0.8905 1.0315 0.072 Uiso 0.5 1 calc PR C 6
C49' C 0.4212(3) 0.9272(2) 1.0082(5) 0.066(2) Uani 0.5 1 d PDU C 6
H49C H 0.4234 0.9252 0.9591 0.079 Uiso 0.5 1 calc PR C 6
H49D H 0.4683 0.9217 1.0732 0.079 Uiso 0.5 1 calc PR C 6
C50' C 0.3950(2) 0.9821(2) 1.0041(4) 0.0652(18) Uani 0.5 1 d PDU C 6
H50C H 0.3503 0.989 0.9368 0.078 Uiso 0.5 1 calc PR C 6
H50D H 0.3872 0.9822 1.047 0.078 Uiso 0.5 1 calc PR C 6
C51' C 0.4435(3) 1.0252(3) 1.0344(5) 0.079(2) Uani 0.5 1 d PDU C 6
H51C H 0.4471 1.0277 0.9869 0.094 Uiso 0.5 1 calc PR C 6
H51D H 0.4897 1.0161 1.0985 0.094 Uiso 0.5 1 calc PR C 6
C52' C 0.4225(3) 1.0793(3) 1.0421(6) 0.099(3) Uani 0.5 1 d PDU C 6
H52D H 0.445 1.1072 1.0374 0.148 Uiso 0.5 1 calc PR C 6
H52E H 0.4367 1.082 1.1048 0.148 Uiso 0.5 1 calc PR C 6
H52F H 0.3725 1.0833 0.9891 0.148 Uiso 0.5 1 calc PR C 6
N61 N 0.22763(7) 0.82503(9) 0.38457(12) 0.0428(6) Uani 1 1 d D . .
C62 C 0.25928(9) 0.81508(11) 0.47893(14) 0.0385(7) Uani 1 1 d D D .
O62 O 0.22995(7) 0.81960(9) 0.50519(11) 0.0561(6) Uani 1 1 d D . .
N63 N 0.32607(7) 0.79862(9) 0.54047(11) 0.0366(6) Uani 1 1 d D . .
H63 H 0.3476 0.7926 0.6012 0.044 Uiso 1 1 calc R D .
C64 C 0.36321(9) 0.79051(11) 0.51806(14) 0.0388(7) Uani 1 1 d D C .
O64 O 0.42374(6) 0.77492(9) 0.58187(10) 0.0520(6) Uani 1 1 d D . .
C65 C 0.32723(10) 0.80134(12) 0.41938(14) 0.0487(8) Uani 1 1 d D . .
H65 H 0.3493 0.7967 0.3978 0.058 Uiso 1 1 calc R C .
C66 C 0.26274(10) 0.81797(12) 0.35831(15) 0.0468(8) Uani 1 1 d D C .
H66 H 0.2395 0.8254 0.293 0.056 Uiso 1 1 calc R . .
C67 C 0.15700(11) 0.84478(13) 0.31326(18) 0.0604(9) Uani 0.7 1 d PDU D 7
H67A H 0.1342 0.8342 0.3343 0.072 Uiso 0.7 1 calc PR D 7
H67B H 0.1322 0.8272 0.2501 0.072 Uiso 0.7 1 calc PR D 7
C68 C 0.1496(2) 0.9029(2) 0.2977(4) 0.103(2) Uani 0.7 1 d PDU D 7
H68A H 0.1509 0.9095 0.2484 0.123 Uiso 0.7 1 calc PR D 7
H68B H 0.1021 0.9112 0.2656 0.123 Uiso 0.7 1 calc PR D 7
C69 C 0.1915(4) 0.9422(2) 0.3692(5) 0.170(4) Uani 0.7 1 d PDU D 7
H69A H 0.2396 0.9293 0.4151 0.204 Uiso 0.7 1 calc PR D 7
H69B H 0.1789 0.9449 0.4062 0.204 Uiso 0.7 1 calc PR D 7
C70 C 0.1907(3) 0.9995(3) 0.3377(5) 0.151(3) Uani 0.7 1 d PDU D 7
H70A H 0.2176 1.0233 0.3948 0.182 Uiso 0.7 1 calc PR D 7
H70B H 0.2127 0.9993 0.3131 0.182 Uiso 0.7 1 calc PR D 7
C71 C 0.1199(3) 1.0192(3) 0.2613(5) 0.156(3) Uani 0.7 1 d PDU D 7
H71A H 0.0973 1.0029 0.1981 0.187 Uiso 0.7 1 calc PR D 7
H71B H 0.0934 1.0093 0.277 0.187 Uiso 0.7 1 calc PR D 7
C72 C 0.1201(3) 1.0770(3) 0.2540(5) 0.147(3) Uani 0.7 1 d PDU D 7
H72A H 0.0859 1.0925 0.2513 0.221 Uiso 0.7 1 calc PR D 7
H72B H 0.1088 1.0863 0.1947 0.221 Uiso 0.7 1 calc PR D 7
H72C H 0.1659 1.0908 0.311 0.221 Uiso 0.7 1 calc PR D 7
C67' C 0.15700(11) 0.84478(13) 0.31326(18) 0.0604(9) Uani 0.3 1 d PDU D 8
H67C H 0.1363 0.8425 0.3396 0.072 Uiso 0.3 1 calc PR D 8
H67D H 0.1287 0.8236 0.2527 0.072 Uiso 0.3 1 calc PR D 8
C68' C 0.1603(5) 0.9042(3) 0.2918(5) 0.057(3) Uani 0.3 1 d PDU D 8
H68C H 0.197 0.9094 0.2933 0.069 Uiso 0.3 1 calc PR D 8
H68D H 0.1157 0.9158 0.2279 0.069 Uiso 0.3 1 calc PR D 8
C69' C 0.1762(4) 0.9330(3) 0.3734(5) 0.044(2) Uani 0.3 1 d PDU D 8
H69C H 0.2208 0.9204 0.4364 0.053 Uiso 0.3 1 calc PR D 8
H69D H 0.1401 0.9255 0.3723 0.053 Uiso 0.3 1 calc PR D 8
C70' C 0.1802(4) 0.9943(3) 0.3636(7) 0.067(3) Uani 0.3 1 d PDU D 8
H70C H 0.2067 1.0111 0.4278 0.081 Uiso 0.3 1 calc PR D 8
H70D H 0.2055 1.0005 0.3449 0.081 Uiso 0.3 1 calc PR D 8
C71' C 0.1124(5) 1.0198(4) 0.2916(10) 0.105(4) Uani 0.3 1 d PDU D 8
H71C H 0.083 1.0067 0.3007 0.126 Uiso 0.3 1 calc PR D 8
H71D H 0.0904 1.0093 0.2254 0.126 Uiso 0.3 1 calc PR D 8
C72' C 0.1160(7) 1.0786(4) 0.2987(11) 0.137(5) Uani 0.3 1 d PDU D 8
H72D H 0.1163 1.0898 0.3477 0.206 Uiso 0.3 1 calc PR D 8
H72E H 0.0759 1.0938 0.2354 0.206 Uiso 0.3 1 calc PR D 8
H72F H 0.1582 1.0908 0.3177 0.206 Uiso 0.3 1 calc PR D 8
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 0 '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 0.006 '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
O24 Ag1 O24 139.15(10) . 2_655
O24 Ag1 O4 83.38(5) . .
O24 Ag1 O4 83.31(5) 2_655 .
O24 Ag1 O4 83.31(5) . 2_655
O24 Ag1 O4 83.38(5) 2_655 2_655
O4 Ag1 O4 141.20(10) . 2_655
O24 Ag1 O103 107.11(7) . 2_655
O24 Ag1 O103 109.72(6) 2_655 2_655
O4 Ag1 O103 134.50(6) . 2_655
O4 Ag1 O103 84.28(6) 2_655 2_655
O24 Ag1 O103 109.72(6) . .
O24 Ag1 O103 107.11(7) 2_655 .
O4 Ag1 O103 84.28(6) . .
O4 Ag1 O103 134.50(6) 2_655 .
O103 Ag1 O103 50.30(7) 2_655 .
O102 N101 O103 121.89(17) . 2_655
O102 N101 O103 121.89(17) . .
O103 N101 O103 116.2(3) 2_655 .
N101 O103 Ag1 96.74(17) . .
C6 N1 C2 120.80(16) . .
C6 N1 C7 120.26(17) . .
C2 N1 C7 118.9(2) . .
O2 C2 N3 121.91(19) . .
O2 C2 N1 123.16(17) . .
N3 C2 N1 114.9(2) . .
C4 N3 C2 126.92(18) . .
C4 N3 H3 116.5 . .
C2 N3 H3 116.5 . .
O4 C4 N3 119.4(2) . .
O4 C4 C5 125.3(2) . .
N3 C4 C5 115.25(17) . .
C4 O4 Ag1 134.12(17) . .
C6 C5 C4 119.1(2) . .
C6 C5 H5 120.5 . .
C4 C5 H5 120.5 . .
C5 C6 N1 122.9(2) . .
C5 C6 H6 118.6 . .
N1 C6 H6 118.6 . .
N1 C7 C8 113.1(2) . .
N1 C7 H7A 109 . .
C8 C7 H7A 109 . .
N1 C7 H7B 109 . .
C8 C7 H7B 109 . .
H7A C7 H7B 107.8 . .
C9 C8 C7 117.2(6) . .
C9 C8 H8A 108 . .
C7 C8 H8A 108 . .
C9 C8 H8B 108 . .
C7 C8 H8B 108 . .
H8A C8 H8B 107.2 . .
C8 C9 C10 116.1(6) . .
C8 C9 H9A 108.2 . .
C10 C9 H9A 108.2 . .
C8 C9 H9B 108.3 . .
C10 C9 H9B 108.3 . .
H9A C9 H9B 107.4 . .
C11 C10 C9 112.7(6) . .
C11 C10 H10A 109.1 . .
C9 C10 H10A 109.1 . .
C11 C10 H10B 109.1 . .
C9 C10 H10B 109.1 . .
H10A C10 H10B 107.8 . .
C10 C11 C12 118.0(7) . .
C10 C11 H11A 107.8 . .
C12 C11 H11A 107.8 . .
C10 C11 H11B 107.8 . .
C12 C11 H11B 107.8 . .
H11A C11 H11B 107.1 . .
C9' C8' H8'1 109.6 . .
C9' C8' H8'2 109.6 . .
H8'1 C8' H8'2 108.2 . .
C10' C9' C8' 111.5(9) . .
C10' C9' H9'1 109.3 . .
C8' C9' H9'1 109.3 . .
C10' C9' H9'2 109.3 . .
C8' C9' H9'2 109.3 . .
H9'1 C9' H9'2 108 . .
C9' C10' C11' 112.7(9) . .
C9' C10' H10C 109.1 . .
C11' C10' H10C 109 . .
C9' C10' H10D 109 . .
C11' C10' H10D 109 . .
H10C C10' H10D 107.8 . .
C10' C11' C12' 106.7(9) . .
C10' C11' H11C 110.4 . .
C12' C11' H11C 110.4 . .
C10' C11' H11D 110.4 . .
C12' C11' H11D 110.4 . .
H11C C11' H11D 108.6 . .
C11' C12' H12D 109.5 . .
C11' C12' H12E 109.5 . .
H12D C12' H12E 109.5 . .
C11' C12' H12F 109.5 . .
H12D C12' H12F 109.5 . .
H12E C12' H12F 109.5 . .
C26 N21 C22 121.5(2) . .
C26 N21 C27 120.45(19) . .
C22 N21 C27 118.00(15) . .
O22 C22 N23 121.5(2) . .
O22 C22 N21 123.8(2) . .
N23 C22 N21 114.60(15) . .
C24 N23 C22 126.42(19) . .
C24 N23 H23 116.8 . .
C22 N23 H23 116.8 . .
O24 C24 N23 119.0(2) . .
O24 C24 C25 124.80(16) . .
N23 C24 C25 116.2(2) . .
C24 O24 Ag1 134.88(11) . .
C26 C25 C24 118.34(17) . .
C26 C25 H25 120.8 . .
C24 C25 H25 120.8 . .
C25 C26 N21 122.9(2) . .
C25 C26 H26 118.5 . .
N21 C26 H26 118.5 . .
C28 C27 N21 116.6(4) . .
C28 C27 H27A 108.1 . .
N21 C27 H27A 108.1 . .
C28 C27 H27B 108.1 . .
N21 C27 H27B 108.1 . .
H27A C27 H27B 107.3 . .
C27 C28 C29 107.8(4) . .
C27 C28 H28A 110.1 . .
C29 C28 H28A 110.1 . .
C27 C28 H28B 110.1 . .
C29 C28 H28B 110.1 . .
H28A C28 H28B 108.5 . .
C28 C29 C30 109.1(4) . .
C28 C29 H29A 109.9 . .
C30 C29 H29A 109.9 . .
C28 C29 H29B 109.9 . .
C30 C29 H29B 109.9 . .
H29A C29 H29B 108.3 . .
C31 C30 C29 111.6(5) . .
C31 C30 H30A 109.3 . .
C29 C30 H30A 109.3 . .
C31 C30 H30B 109.3 . .
C29 C30 H30B 109.3 . .
H30A C30 H30B 108 . .
C32 C31 C30 109.8(5) . .
C32 C31 H31A 109.7 . .
C30 C31 H31A 109.7 . .
C32 C31 H31B 109.7 . .
C30 C31 H31B 109.7 . .
H31A C31 H31B 108.2 . .
C29' C28' H28C 107.5 . .
C29' C28' H28D 107.5 . .
H28C C28' H28D 107 . .
C28' C29' C30' 115.6(5) . .
C28' C29' H29C 108.4 . .
C30' C29' H29C 108.4 . .
C28' C29' H29D 108.4 . .
C30' C29' H29D 108.4 . .
H29C C29' H29D 107.4 . .
C31' C30' C29' 114.7(6) . .
C31' C30' H30C 108.6 . .
C29' C30' H30C 108.6 . .
C31' C30' H30D 108.6 . .
C29' C30' H30D 108.6 . .
H30C C30' H30D 107.6 . .
C30' C31' C32' 108.4(9) . .
C30' C31' H31C 110 . .
C32' C31' H31C 110 . .
C30' C31' H31D 110 . .
C32' C31' H31D 110 . .
H31C C31' H31D 108.4 . .
O44 Ag2 O44 137.82(10) 2_656 .
O44 Ag2 O64 82.62(5) 2_656 2_656
O44 Ag2 O64 83.14(5) . 2_656
O44 Ag2 O64 83.14(5) 2_656 .
O44 Ag2 O64 82.62(5) . .
O64 Ag2 O64 139.70(10) 2_656 .
O44 Ag2 O206 96.51(7) 2_656 .
O44 Ag2 O206 122.55(6) . .
O64 Ag2 O206 130.39(6) 2_656 .
O64 Ag2 O206 88.60(6) . .
O44 Ag2 O206 122.55(6) 2_656 2_656
O44 Ag2 O206 96.51(7) . 2_656
O64 Ag2 O206 88.60(6) 2_656 2_656
O64 Ag2 O206 130.39(6) . 2_656
O206 Ag2 O206 50.34(10) . 2_656
O205 N204 O206 122.20(19) . .
O205 N204 O206 122.20(19) . 2_656
O206 N204 O206 115.6(4) . 2_656
N204 O206 Ag2 97.0(2) . .
C46 N41 C42 121.5(2) . .
C46 N41 C47 119.75(19) . .
C42 N41 C47 118.70(15) . .
O42 C42 N41 124.1(2) . .
O42 C42 N43 122.0(2) . .
N41 C42 N43 113.98(15) . .
C44 N43 C42 127.24(18) . .
C44 N43 H43 116.4 . .
C42 N43 H43 116.4 . .
O44 C44 N43 119.83(19) . .
O44 C44 C45 124.97(17) . .
N43 C44 C45 115.2(2) . .
C44 O44 Ag2 134.65(11) . .
C46 C45 C44 118.92(17) . .
C46 C45 H45 120.5 . .
C44 C45 H45 120.5 . .
C45 C46 N41 123.1(2) . .
C45 C46 H46 118.4 . .
N41 C46 H46 118.4 . .
N41 C47 C48 110.4(3) . .
N41 C47 H47A 109.6 . .
C48 C47 H47A 109.6 . .
N41 C47 H47B 109.6 . .
C48 C47 H47B 109.6 . .
H47A C47 H47B 108.1 . .
C49 C48 C47 118.4(5) . .
C49 C48 H48A 107.7 . .
C47 C48 H48A 107.7 . .
C49 C48 H48B 107.7 . .
C47 C48 H48B 107.7 . .
H48A C48 H48B 107.1 . .
C48 C49 C50 116.4(6) . .
C48 C49 H49A 108.2 . .
C50 C49 H49A 108.2 . .
C48 C49 H49B 108.2 . .
C50 C49 H49B 108.2 . .
H49A C49 H49B 107.3 . .
C51 C50 C49 113.2(6) . .
C51 C50 H50A 108.9 . .
C49 C50 H50A 108.9 . .
C51 C50 H50B 108.9 . .
C49 C50 H50B 108.9 . .
H50A C50 H50B 107.7 . .
C50 C51 C52 110.5(7) . .
C50 C51 H51A 109.5 . .
C52 C51 H51A 109.6 . .
C50 C51 H51B 109.5 . .
C52 C51 H51B 109.5 . .
H51A C51 H51B 108.1 . .
C49' C48' H48C 109.5 . .
C49' C48' H48D 109.5 . .
H48C C48' H48D 108.1 . .
C48' C49' C50' 110.5(6) . .
C48' C49' H49C 109.5 . .
C50' C49' H49C 109.5 . .
C48' C49' H49D 109.5 . .
C50' C49' H49D 109.5 . .
H49C C49' H49D 108.1 . .
C51' C50' C49' 112.9(5) . .
C51' C50' H50C 109 . .
C49' C50' H50C 109 . .
C51' C50' H50D 109 . .
C49' C50' H50D 109 . .
H50C C50' H50D 107.8 . .
C50' C51' C52' 113.8(6) . .
C50' C51' H51C 108.8 . .
C52' C51' H51C 108.8 . .
C50' C51' H51D 108.8 . .
C52' C51' H51D 108.8 . .
H51C C51' H51D 107.7 . .
C66 N61 C62 120.55(17) . .
C66 N61 C67 119.9(2) . .
C62 N61 C67 119.6(2) . .
O62 C62 N63 122.2(2) . .
O62 C62 N61 123.02(18) . .
N63 C62 N61 114.7(2) . .
C62 N63 C64 127.12(19) . .
C62 N63 H63 116.4 . .
C64 N63 H63 116.4 . .
O64 C64 N63 119.9(2) . .
O64 C64 C65 125.0(2) . .
N63 C64 C65 115.08(17) . .
C64 O64 Ag2 135.97(17) . .
C66 C65 C64 119.2(2) . .
C66 C65 H65 120.4 . .
C64 C65 H65 120.4 . .
C65 C66 N61 123.3(2) . .
C65 C66 H66 118.3 . .
N61 C66 H66 118.3 . .
N61 C67 C68 115.5(3) . .
N61 C67 H67A 108.4 . .
C68 C67 H67A 108.4 . .
N61 C67 H67B 108.4 . .
C68 C67 H67B 108.4 . .
H67A C67 H67B 107.5 . .
C69 C68 C67 126.8(5) . .
C69 C68 H68A 105.6 . .
C67 C68 H68A 105.6 . .
C69 C68 H68B 105.6 . .
C67 C68 H68B 105.6 . .
H68A C68 H68B 106.1 . .
C68 C69 C70 119.5(6) . .
C68 C69 H69A 107.4 . .
C70 C69 H69A 107.4 . .
C68 C69 H69B 107.4 . .
C70 C69 H69B 107.4 . .
H69A C69 H69B 107 . .
C71 C70 C69 110.7(6) . .
C71 C70 H70A 109.5 . .
C69 C70 H70A 109.5 . .
C71 C70 H70B 109.5 . .
C69 C70 H70B 109.5 . .
H70A C70 H70B 108.1 . .
C72 C71 C70 110.1(6) . .
C72 C71 H71A 109.6 . .
C70 C71 H71A 109.6 . .
C72 C71 H71B 109.6 . .
C70 C71 H71B 109.6 . .
H71A C71 H71B 108.2 . .
C69' C68' H68C 111.3 . .
C69' C68' H68D 111.3 . .
H68C C68' H68D 109.2 . .
C68' C69' C70' 110.3(8) . .
C68' C69' H69C 109.6 . .
C70' C69' H69C 109.6 . .
C68' C69' H69D 109.6 . .
C70' C69' H69D 109.6 . .
H69C C69' H69D 108.1 . .
C71' C70' C69' 113.5(7) . .
C71' C70' H70C 108.9 . .
C69' C70' H70C 108.9 . .
C71' C70' H70D 108.9 . .
C69' C70' H70D 108.9 . .
H70C C70' H70D 107.7 . .
C70' C71' C72' 113.1(9) . .
C70' C71' H71C 109 . .
C72' C71' H71C 109 . .
C70' C71' H71D 109 . .
C72' C71' H71D 109 . .
H71C C71' H71D 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O24 2.4573(17) .
Ag1 O24 2.4573(17) 2_655
Ag1 O4 2.4891(14) .
Ag1 O4 2.4891(14) 2_655
Ag1 O103 2.500(2) 2_655
Ag1 O103 2.500(2) .
N101 O102 1.231(5) .
N101 O103 1.251(2) 2_655
N101 O103 1.251(2) .
N1 C6 1.371(3) .
N1 C2 1.379(3) .
N1 C7 1.476(2) .
C2 O2 1.222(3) .
C2 N3 1.371(2) .
N3 C4 1.361(3) .
N3 H3 0.88 .
C4 O4 1.244(2) .
C4 C5 1.430(3) .
C5 C6 1.333(3) .
C5 H5 0.95 .
C6 H6 0.95 .
C7 C8 1.548(7) .
C7 H7A 0.99 .
C7 H7B 0.99 .
C8 C9 1.467(9) .
C8 H8A 0.99 .
C8 H8B 0.99 .
C9 C10 1.543(7) .
C9 H9A 0.99 .
C9 H9B 0.99 .
C10 C11 1.474(10) .
C10 H10A 0.99 .
C10 H10B 0.99 .
C11 C12 1.511(9) .
C11 H11A 0.99 .
C11 H11B 0.99 .
C12 H12A 0.98 .
C12 H12B 0.98 .
C12 H12C 0.98 .
C8' C9' 1.551(12) .
C8' H8'1 0.99 .
C8' H8'2 0.99 .
C9' C10' 1.496(12) .
C9' H9'1 0.99 .
C9' H9'2 0.99 .
C10' C11' 1.586(15) .
C10' H10C 0.99 .
C10' H10D 0.99 .
C11' C12' 1.625(14) .
C11' H11C 0.99 .
C11' H11D 0.99 .
C12' H12D 0.98 .
C12' H12E 0.98 .
C12' H12F 0.98 .
N21 C26 1.356(2) .
N21 C22 1.379(3) .
N21 C27 1.492(3) .
C22 O22 1.215(2) .
C22 N23 1.371(3) .
N23 C24 1.362(2) .
N23 H23 0.88 .
C24 O24 1.254(3) .
C24 C25 1.421(3) .
C25 C26 1.345(4) .
C25 H25 0.95 .
C26 H26 0.95 .
C27 C28 1.486(6) .
C27 H27A 0.99 .
C27 H27B 0.99 .
C28 C29 1.514(7) .
C28 H28A 0.99 .
C28 H28B 0.99 .
C29 C30 1.515(8) .
C29 H29A 0.99 .
C29 H29B 0.99 .
C30 C31 1.501(8) .
C30 H30A 0.99 .
C30 H30B 0.99 .
C31 C32 1.496(9) .
C31 H31A 0.99 .
C31 H31B 0.99 .
C32 H32A 0.98 .
C32 H32B 0.98 .
C32 H32C 0.98 .
C28' C29' 1.509(8) .
C28' H28C 0.99 .
C28' H28D 0.99 .
C29' C30' 1.541(9) .
C29' H29C 0.99 .
C29' H29D 0.99 .
C30' C31' 1.521(9) .
C30' H30C 0.99 .
C30' H30D 0.99 .
C31' C32' 1.559(11) .
C31' H31C 0.99 .
C31' H31D 0.99 .
C32' H32D 0.98 .
C32' H32E 0.98 .
C32' H32F 0.98 .
Ag2 O44 2.4650(17) 2_656
Ag2 O44 2.4650(17) .
Ag2 O64 2.4680(15) 2_656
Ag2 O64 2.4680(15) .
Ag2 O206 2.503(3) .
Ag2 O206 2.503(3) 2_656
N204 O205 1.215(5) .
N204 O206 1.258(3) .
N204 O206 1.258(3) 2_656
N41 C46 1.358(2) .
N41 C42 1.378(3) .
N41 C47 1.476(3) .
C42 O42 1.212(2) .
C42 N43 1.382(3) .
N43 C44 1.362(2) .
N43 H43 0.88 .
C44 O44 1.243(3) .
C44 C45 1.424(3) .
C45 C46 1.339(4) .
C45 H45 0.95 .
C46 H46 0.95 .
C47 C48 1.551(6) .
C47 H47A 0.99 .
C47 H47B 0.99 .
C48 C49 1.476(8) .
C48 H48A 0.99 .
C48 H48B 0.99 .
C49 C50 1.556(8) .
C49 H49A 0.99 .
C49 H49B 0.99 .
C50 C51 1.485(9) .
C50 H50A 0.99 .
C50 H50B 0.99 .
C51 C52 1.548(9) .
C51 H51A 0.99 .
C51 H51B 0.99 .
C52 H52A 0.98 .
C52 H52B 0.98 .
C52 H52C 0.98 .
C48' C49' 1.481(8) .
C48' H48C 0.99 .
C48' H48D 0.99 .
C49' C50' 1.536(8) .
C49' H49C 0.99 .
C49' H49D 0.99 .
C50' C51' 1.481(8) .
C50' H50C 0.99 .
C50' H50D 0.99 .
C51' C52' 1.528(9) .
C51' H51C 0.99 .
C51' H51D 0.99 .
C52' H52D 0.98 .
C52' H52E 0.98 .
C52' H52F 0.98 .
N61 C66 1.373(3) .
N61 C62 1.383(3) .
N61 C67 1.460(3) .
C62 O62 1.216(3) .
C62 N63 1.366(2) .
N63 C64 1.367(3) .
N63 H63 0.88 .
C64 O64 1.242(2) .
C64 C65 1.427(3) .
C65 C66 1.323(3) .
C65 H65 0.95 .
C66 H66 0.95 .
C67 C68 1.484(6) .
C67 H67A 0.99 .
C67 H67B 0.99 .
C68 C69 1.407(7) .
C68 H68A 0.99 .
C68 H68B 0.99 .
C69 C70 1.563(9) .
C69 H69A 0.99 .
C69 H69B 0.99 .
C70 C71 1.469(7) .
C70 H70A 0.99 .
C70 H70B 0.99 .
C71 C72 1.466(9) .
C71 H71A 0.99 .
C71 H71B 0.99 .
C72 H72A 0.98 .
C72 H72B 0.98 .
C72 H72C 0.98 .
C68' C69' 1.494(11) .
C68' H68C 0.99 .
C68' H68D 0.99 .
C69' C70' 1.573(10) .
C69' H69C 0.99 .
C69' H69D 0.99 .
C70' C71' 1.468(10) .
C70' H70C 0.99 .
C70' H70D 0.99 .
C71' C72' 1.490(12) .
C71' H71C 0.99 .
C71' H71D 0.99 .
C72' H72D 0.98 .
C72' H72E 0.98 .
C72' H72F 0.98 .
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
N3 H3 O24 0.88 1.9 2.759(2) 165.8 .
N23 H23 O4 0.88 1.91 2.762(2) 162.3 2_655
N43 H43 O64 0.88 1.89 2.761(2) 167.6 2_656
N63 H63 O44 0.88 1.89 2.757(2) 168.7 .
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
O102 N101 O103 Ag1 180 .
O103 N101 O103 Ag1 0 2_655
O24 Ag1 O103 N101 -96.24(10) .
O24 Ag1 O103 N101 101.73(10) 2_655
O4 Ag1 O103 N101 -177.09(11) .
O4 Ag1 O103 N101 4.06(15) 2_655
O103 Ag1 O103 N101 0 2_655
C6 N1 C2 O2 176.7(3) .
C7 N1 C2 O2 -1.2(4) .
C6 N1 C2 N3 -3.3(4) .
C7 N1 C2 N3 178.8(2) .
O2 C2 N3 C4 -178.4(3) .
N1 C2 N3 C4 1.6(4) .
C2 N3 C4 O4 -176.9(3) .
C2 N3 C4 C5 1.3(4) .
N3 C4 O4 Ag1 3.5(4) .
C5 C4 O4 Ag1 -174.54(19) .
O24 Ag1 O4 C4 -16.2(3) .
O24 Ag1 O4 C4 -157.4(3) 2_655
O4 Ag1 O4 C4 -86.8(3) 2_655
O103 Ag1 O4 C4 91.4(3) 2_655
O103 Ag1 O4 C4 94.5(3) .
O4 C4 C5 C6 175.6(3) .
N3 C4 C5 C6 -2.6(4) .
C4 C5 C6 N1 1.0(4) .
C2 N1 C6 C5 2.2(4) .
C7 N1 C6 C5 -180.0(3) .
C6 N1 C7 C8 -92.2(4) .
C2 N1 C7 C8 85.7(4) .
N1 C7 C8 C9 56.8(5) .
C7 C8 C9 C10 173.8(4) .
C8 C9 C10 C11 177.1(4) .
C9 C10 C11 C12 164.8(5) .
C8' C9' C10' C11' -173.1(5) .
C9' C10' C11' C12' -170.6(6) .
C26 N21 C22 O22 180.0(3) .
C27 N21 C22 O22 1.9(4) .
C26 N21 C22 N23 -1.5(4) .
C27 N21 C22 N23 -179.6(2) .
O22 C22 N23 C24 178.9(3) .
N21 C22 N23 C24 0.3(4) .
C22 N23 C24 O24 -179.7(3) .
C22 N23 C24 C25 1.2(4) .
N23 C24 O24 Ag1 4.6(4) .
C25 C24 O24 Ag1 -176.4(2) .
O24 Ag1 O24 C24 -89.6(3) 2_655
O4 Ag1 O24 C24 -161.3(3) .
O4 Ag1 O24 C24 -17.8(3) 2_655
O103 Ag1 O24 C24 64.1(3) 2_655
O103 Ag1 O24 C24 117.2(3) .
O24 C24 C25 C26 179.4(3) .
N23 C24 C25 C26 -1.5(4) .
C24 C25 C26 N21 0.4(4) .
C22 N21 C26 C25 1.2(5) .
C27 N21 C26 C25 179.2(3) .
C26 N21 C27 C28 -96.2(3) .
C22 N21 C27 C28 81.8(4) .
N21 C27 C28 C29 62.4(7) .
C27 C28 C29 C30 174.3(7) .
C28 C29 C30 C31 -177.2(8) .
C29 C30 C31 C32 173.9(9) .
C28' C29' C30' C31' 178.5(9) .
C29' C30' C31' C32' 74.0(12) .
O205 N204 O206 Ag2 180.0000(10) .
O206 N204 O206 Ag2 0.0000(10) 2_656
O44 Ag2 O206 N204 127.51(8) 2_656
O44 Ag2 O206 N204 -69.23(9) .
O64 Ag2 O206 N204 41.68(12) 2_656
O64 Ag2 O206 N204 -149.56(9) .
O206 Ag2 O206 N204 0 2_656
C46 N41 C42 O42 -179.6(3) .
C47 N41 C42 O42 2.9(4) .
C46 N41 C42 N43 0.7(4) .
C47 N41 C42 N43 -176.8(2) .
O42 C42 N43 C44 179.6(3) .
N41 C42 N43 C44 -0.7(4) .
C42 N43 C44 O44 -179.0(3) .
C42 N43 C44 C45 -0.1(4) .
N43 C44 O44 Ag2 17.6(4) .
C45 C44 O44 Ag2 -161.2(2) .
O44 Ag2 O44 C44 -90.4(3) 2_656
O64 Ag2 O44 C44 -19.4(3) 2_656
O64 Ag2 O44 C44 -161.5(3) .
O206 Ag2 O44 C44 114.9(2) .
O206 Ag2 O44 C44 68.4(3) 2_656
O44 C44 C45 C46 179.8(3) .
N43 C44 C45 C46 0.9(4) .
C44 C45 C46 N41 -0.9(5) .
C42 N41 C46 C45 0.1(4) .
C47 N41 C46 C45 177.6(3) .
C46 N41 C47 C48 -79.0(3) .
C42 N41 C47 C48 98.6(3) .
N41 C47 C48 C49 -59.9(5) .
C47 C48 C49 C50 173.4(5) .
C48 C49 C50 C51 71.2(7) .
C49 C50 C51 C52 -179.2(6) .
C48' C49' C50' C51' 173.1(6) .
C49' C50' C51' C52' -173.4(6) .
C66 N61 C62 O62 -178.3(3) .
C67 N61 C62 O62 3.6(4) .
C66 N61 C62 N63 0.4(4) .
C67 N61 C62 N63 -177.7(2) .
O62 C62 N63 C64 177.7(3) .
N61 C62 N63 C64 -1.0(4) .
C62 N63 C64 O64 -179.3(3) .
C62 N63 C64 C65 0.8(4) .
N63 C64 O64 Ag2 9.6(4) .
C65 C64 O64 Ag2 -170.5(2) .
O44 Ag2 O64 C64 -153.9(3) 2_656
O44 Ag2 O64 C64 -13.7(3) .
O64 Ag2 O64 C64 -83.9(3) 2_656
O206 Ag2 O64 C64 109.4(3) .
O206 Ag2 O64 C64 78.6(3) 2_656
O64 C64 C65 C66 -179.8(3) .
N63 C64 C65 C66 0.1(4) .
C64 C65 C66 N61 -0.7(5) .
C62 N61 C66 C65 0.4(4) .
C67 N61 C66 C65 178.5(3) .
C66 N61 C67 C68 -80.5(5) .
C62 N61 C67 C68 97.6(5) .
N61 C67 C68 C69 -38.4(10) .
C67 C68 C69 C70 161.8(7) .
C68 C69 C70 C71 51.4(12) .
C69 C70 C71 C72 162.3(8) .
C68' C69' C70' C71' 79.0(13) .
C69' C70' C71' C72' 166.6(14) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139159438
