#------------------------------------------------------------------------------
#$Date: 2025-08-19 17:49:58 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/23/72/2237257.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2237257
loop_
_publ_author_name
'Sun, Qiaozhen'
'Chai, Liyuan'
'Liu, Hui'
'Wang, Junke'
_publ_section_title
;
 Hexakis(μ₃-2-hydroxynaphthalene-1-carboxaldehyde
 thiosemicarbazonato-κ³N²:S:S)hexasilver(I)
 N,N-dimethylformamide tetrasolvate
;
_journal_coeditor_code           YK2079
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m50
_journal_page_last               m51
_journal_paper_doi               10.1107/S1600536812050155
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ag6 (C12 H10 N3 O S)6], 4C3 H7 N O'
_chemical_formula_moiety         'C72 H60 O6 Ag6 N18 S6, 4(C3 H7 N O)'
_chemical_formula_sum            'C84 H88 Ag6 N22 O10 S6'
_chemical_formula_weight         2405.34
_chemical_name_systematic
;
Hexakis(μ₃-2-hydroxynaphthalene-1-carboxaldehyde
thiosemicarbazonato-κ³N²:S:S)hexasilver(I)
N,N'-dimethylformamide tetrasolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 94.763(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.604(3)
_cell_length_b                   18.877(3)
_cell_length_c                   24.816(3)
_cell_measurement_reflns_used    6309
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.19
_cell_volume                     11486(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28454
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_max  0.3726
_exptl_absorpt_correction_T_min  0.2382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4816
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         10056
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0950P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1446
_reflns_number_gt                7829
_reflns_number_total             10056
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            yk2079.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2237257
_cod_database_fobs_code          2237257
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Ag Ag1 0.171626(12) 0.813538(16) 0.482106(12) 0.05265(8) Uani d . 1 1
Ag Ag2 0.240712(12) 0.788788(17) 0.582419(12) 0.05635(9) Uani d . 1 1
Ag Ag3 0.191030(13) 0.661685(16) 0.509778(12) 0.05414(8) Uani d . 1 1
S S1 0.16540(4) 0.75257(5) 0.39220(4) 0.0510(2) Uani d . 1 1
S S2 0.16228(4) 0.70906(5) 0.59592(4) 0.0520(2) Uani d . 1 1
S S3 0.27035(4) 0.57841(5) 0.51287(4) 0.0499(2) Uani d . 1 1
N N1 0.09822(14) 0.57526(18) 0.43441(14) 0.0591(9) Uani d . 1 1
N N2 0.13114(13) 0.63483(17) 0.43751(13) 0.0531(8) Uani d . 1 1
N N3 0.08875(19) 0.6661(3) 0.35352(18) 0.0993(14) Uani d U 1 1
H H3A 0.0673 0.6301 0.3527 0.119 Uiso calc R 1 1
H H3B 0.0868 0.6956 0.3271 0.119 Uiso calc R 1 1
N N4 0.05033(12) 0.83205(16) 0.52337(13) 0.0475(8) Uani d . 1 1
N N5 0.10008(12) 0.79779(16) 0.53377(12) 0.0476(8) Uani d . 1 1
N N6 0.06729(14) 0.76102(19) 0.61488(13) 0.0614(9) Uani d . 1 1
H H6A 0.0380 0.7858 0.6092 0.074 Uiso calc R 1 1
H H6B 0.0725 0.7360 0.6438 0.074 Uiso calc R 1 1
N N7 0.27039(15) 0.5619(2) 0.35485(14) 0.0656(10) Uani d . 1 1
N N8 0.27440(14) 0.59230(18) 0.40692(12) 0.0575(9) Uani d . 1 1
N N9 0.25925(15) 0.47922(19) 0.43895(15) 0.0671(10) Uani d . 1 1
H H9A 0.2586 0.4610 0.4071 0.080 Uiso calc R 1 1
H H9B 0.2547 0.4527 0.4664 0.080 Uiso calc R 1 1
O O1 0.02497(15) 0.48899(18) 0.39190(13) 0.0853(10) Uani d . 1 1
H H1B 0.0463 0.5224 0.3930 0.128 Uiso calc R 1 1
O O2 -0.05009(11) 0.86290(17) 0.53609(12) 0.0686(8) Uani d . 1 1
H H2B -0.0209 0.8420 0.5413 0.103 Uiso calc R 1 1
O O3 0.2174(2) 0.4973(3) 0.27494(18) 0.1230(16) Uani d . 1 1
H H3C 0.2245 0.5096 0.3064 0.184 Uiso calc R 1 1
C C1 0.0316(2) 0.4524(2) 0.4389(2) 0.0696(12) Uani d . 1 1
C C2 -0.0022(2) 0.3926(3) 0.4433(2) 0.0858(16) Uani d . 1 1
H H2A -0.0264 0.3788 0.4144 0.103 Uiso calc R 1 1
C C3 0.0012(2) 0.3550(3) 0.4907(2) 0.0824(15) Uani d . 1 1
H H3D -0.0213 0.3157 0.4936 0.099 Uiso calc R 1 1
C C4 0.0369(2) 0.3736(2) 0.5340(2) 0.0710(13) Uani d . 1 1
C C5 0.0388(3) 0.3357(3) 0.5855(3) 0.0961(18) Uani d . 1 1
H H5A 0.0155 0.2975 0.5892 0.115 Uiso calc R 1 1
C C6 0.0736(3) 0.3551(3) 0.6272(3) 0.109(2) Uani d . 1 1
H H6C 0.0739 0.3303 0.6596 0.131 Uiso calc R 1 1
C C7 0.1083(3) 0.4100(3) 0.6233(2) 0.104(2) Uani d . 1 1
H H7B 0.1324 0.4220 0.6527 0.125 Uiso calc R 1 1
C C8 0.1084(2) 0.4484(3) 0.5761(2) 0.0873(16) Uani d . 1 1
H H8B 0.1330 0.4856 0.5742 0.105 Uiso calc R 1 1
C C9 0.07184(19) 0.4329(2) 0.53019(19) 0.0678(12) Uani d . 1 1
C C10 0.06846(18) 0.4728(2) 0.48118(18) 0.0633(11) Uani d . 1 1
C C11 0.10170(17) 0.5363(2) 0.47600(18) 0.0600(11) Uani d . 1 1
H H11A 0.1266 0.5487 0.5047 0.072 Uiso calc R 1 1
C C12 0.12505(16) 0.6761(2) 0.39585(16) 0.0529(10) Uani d . 1 1
C C13 -0.04809(15) 0.9071(2) 0.49380(17) 0.0547(10) Uani d . 1 1
C C14 -0.09473(17) 0.9478(2) 0.47924(19) 0.0659(12) Uani d . 1 1
H H14A -0.1254 0.9428 0.4984 0.079 Uiso calc R 1 1
C C15 -0.09576(17) 0.9941(3) 0.4380(2) 0.0671(12) Uani d . 1 1
H H15A -0.1271 1.0207 0.4294 0.080 Uiso calc R 1 1
C C16 -0.05039(17) 1.0030(2) 0.40773(17) 0.0602(11) Uani d . 1 1
C C17 -0.0514(2) 1.0516(3) 0.36387(19) 0.0711(13) Uani d . 1 1
H H17A -0.0823 1.0790 0.3556 0.085 Uiso calc R 1 1
C C18 -0.0087(2) 1.0587(3) 0.3344(2) 0.0818(15) Uani d . 1 1
H H18A -0.0103 1.0906 0.3058 0.098 Uiso calc R 1 1
C C19 0.0376(2) 1.0188(3) 0.3463(2) 0.0780(14) Uani d . 1 1
H H19A 0.0667 1.0235 0.3249 0.094 Uiso calc R 1 1
C C20 0.04169(19) 0.9720(2) 0.38905(18) 0.0654(12) Uani d . 1 1
H H20A 0.0739 0.9468 0.3968 0.078 Uiso calc R 1 1
C C21 -0.00225(15) 0.9620(2) 0.42120(16) 0.0521(10) Uani d . 1 1
C C22 -0.00177(15) 0.9137(2) 0.46551(15) 0.0497(9) Uani d . 1 1
C C23 0.04720(15) 0.87334(19) 0.48270(15) 0.0484(9) Uani d . 1 1
H H23A 0.0776 0.8780 0.4630 0.058 Uiso calc R 1 1
C C24 0.10444(14) 0.76144(19) 0.57889(14) 0.0435(8) Uani d . 1 1
C C25 0.2510(3) 0.5314(4) 0.2427(2) 0.104(2) Uani d . 1 1
C C26 0.2459(3) 0.5160(4) 0.1857(3) 0.1147(18) Uani d U 1 1
H H26A 0.2203 0.4836 0.1712 0.138 Uiso calc R 1 1
C C27 0.2789(3) 0.5496(4) 0.1544(3) 0.1144(18) Uani d U 1 1
H H27A 0.2745 0.5391 0.1177 0.137 Uiso calc R 1 1
C C28 0.3180(3) 0.5973(3) 0.1699(2) 0.0934(15) Uani d U 1 1
C C29 0.3531(3) 0.6318(4) 0.1345(2) 0.1046(18) Uani d U 1 1
H H29A 0.3493 0.6213 0.0977 0.126 Uiso calc R 1 1
C C30 0.3886(3) 0.6755(4) 0.1515(3) 0.127(2) Uani d U 1 1
H H30A 0.4086 0.6988 0.1268 0.152 Uiso calc R 1 1
C C31 0.3996(3) 0.6910(4) 0.2081(3) 0.114(2) Uani d U 1 1
H H31A 0.4273 0.7223 0.2199 0.137 Uiso calc R 1 1
C C32 0.3687(3) 0.6590(3) 0.2442(2) 0.1015(19) Uani d . 1 1
H H32A 0.3757 0.6680 0.2809 0.122 Uiso calc R 1 1
C C33 0.3264(2) 0.6125(3) 0.2266(2) 0.0911(16) Uani d U 1 1
C C34 0.2898(2) 0.5779(3) 0.26316(19) 0.0814(15) Uani d . 1 1
C C35 0.29397(18) 0.5973(3) 0.32006(16) 0.0645(12) Uani d . 1 1
H H35A 0.3145 0.6368 0.3313 0.077 Uiso calc R 1 1
C C36 0.26717(15) 0.5477(2) 0.44566(15) 0.0488(9) Uani d . 1 1
C C37 0.1231(5) 0.9297(5) 0.2325(5) 0.087(3) Uani d P 0.50 1
H H37A 0.1419 0.9325 0.2679 0.130 Uiso calc PR 0.50 1
H H37B 0.0973 0.9678 0.2277 0.130 Uiso calc PR 0.50 1
H H37C 0.1489 0.9331 0.2056 0.130 Uiso calc PR 0.50 1
C C38 0.0619(5) 0.8437(6) 0.1746(5) 0.089(3) Uani d PU 0.50 1
H H38A 0.0455 0.7980 0.1785 0.133 Uiso calc PR 0.50 1
H H38B 0.0854 0.8423 0.1456 0.133 Uiso calc PR 0.50 1
H H38C 0.0338 0.8784 0.1667 0.133 Uiso calc PR 0.50 1
C C39 0.0960(4) 0.8193(6) 0.2672(4) 0.078(3) Uani d P 0.50 1
H H39A 0.1113 0.8342 0.3008 0.093 Uiso calc PR 0.50 1
N N10 0.0949(3) 0.8634(3) 0.2267(3) 0.0561(17) Uani d P 0.50 1
O O4 0.0773(3) 0.7578(4) 0.2628(3) 0.095(2) Uani d PU 0.50 1
C C40 0.2559(5) 0.7879(6) 0.2711(4) 0.087(3) Uani d PD 0.50 1
H H40A 0.2754 0.8308 0.2806 0.130 Uiso calc PR 0.50 1
H H40B 0.2801 0.7482 0.2767 0.130 Uiso calc PR 0.50 1
H H40C 0.2260 0.7828 0.2932 0.130 Uiso calc PR 0.50 1
C C41 0.2129(6) 0.7401(7) 0.2012(6) 0.161(6) Uani d PD 0.50 1
H H41A 0.2007 0.7454 0.1636 0.242 Uiso calc PR 0.50 1
H H41B 0.1820 0.7328 0.2217 0.242 Uiso calc PR 0.50 1
H H41C 0.2369 0.7001 0.2057 0.242 Uiso calc PR 0.50 1
C C42 0.2428(7) 0.8450(8) 0.1807(6) 0.125(5) Uani d P 0.50 1
H H42A 0.2656 0.8799 0.1965 0.150 Uiso calc PR 0.50 1
N N11 0.2359(3) 0.7908(4) 0.2164(3) 0.0563(18) Uani d P 0.50 1
O O5 0.2296(5) 0.8580(5) 0.1406(3) 0.136(4) Uani d P 0.50 1
O O6 0.4334(3) 0.8328(4) 0.2955(3) 0.090(2) Uani d P 0.50 1
C C43 0.4240(4) 1.0056(5) 0.2406(4) 0.081(3) Uani d P 0.50 1
H H43A 0.4350 1.0254 0.2754 0.121 Uiso calc PR 0.50 1
H H43B 0.3889 1.0239 0.2279 0.121 Uiso calc PR 0.50 1
H H43C 0.4502 1.0180 0.2155 0.121 Uiso calc PR 0.50 1
C C44 0.4052(4) 0.8921(6) 0.1971(4) 0.084(3) Uani d P 0.50 1
H H44A 0.4048 0.8424 0.2051 0.126 Uiso calc PR 0.50 1
H H44B 0.4307 0.9012 0.1707 0.126 Uiso calc PR 0.50 1
H H44C 0.3694 0.9069 0.1832 0.126 Uiso calc PR 0.50 1
C C45 0.4319(4) 0.8969(7) 0.2912(5) 0.089(3) Uani d PU 0.50 1
H H45A 0.4389 0.9239 0.3224 0.107 Uiso calc PR 0.50 1
N N12 0.4210(3) 0.9304(4) 0.2449(2) 0.063(2) Uani d P 0.50 1
O O7 0.2454(2) 0.3792(3) 0.5239(2) 0.0587(13) Uani d PU 0.50 1
C C46 0.1547(4) 0.2320(4) 0.5242(4) 0.075(3) Uani d P 0.50 1
H H46A 0.1703 0.2201 0.5598 0.112 Uiso calc PR 0.50 1
H H46B 0.1600 0.1934 0.5000 0.112 Uiso calc PR 0.50 1
H H46C 0.1164 0.2410 0.5252 0.112 Uiso calc PR 0.50 1
C C47 0.1648(4) 0.3228(5) 0.4527(4) 0.073(3) Uani d P 0.50 1
H H47A 0.1858 0.3643 0.4461 0.109 Uiso calc PR 0.50 1
H H47B 0.1268 0.3351 0.4510 0.109 Uiso calc PR 0.50 1
H H47C 0.1704 0.2876 0.4259 0.109 Uiso calc PR 0.50 1
C C48 0.2207(4) 0.3293(4) 0.5356(3) 0.060(2) Uani d P 0.50 1
H H48A 0.2294 0.3111 0.5701 0.072 Uiso calc PR 0.50 1
N N13 0.1815(3) 0.2954(3) 0.5052(3) 0.0468(15) Uani d P 0.50 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N5 Ag1 S3 . 7_566 123.04(8)
N5 Ag1 S1 . . 116.61(8)
S3 Ag1 S1 7_566 . 114.45(3)
N5 Ag1 Ag2 . . 85.53(8)
S3 Ag1 Ag2 7_566 . 78.36(2)
S1 Ag1 Ag2 . . 132.17(3)
N5 Ag1 Ag3 . . 82.03(8)
S3 Ag1 Ag3 7_566 . 134.25(3)
S1 Ag1 Ag3 . . 76.10(2)
Ag2 Ag1 Ag3 . . 65.183(11)
N8 Ag2 S1 7_566 7_566 115.91(9)
N8 Ag2 S2 7_566 . 116.15(9)
S1 Ag2 S2 7_566 . 119.55(4)
N8 Ag2 Ag1 7_566 . 81.60(8)
S1 Ag2 Ag1 7_566 . 136.94(3)
S2 Ag2 Ag1 . . 79.02(2)
N8 Ag2 Ag3 7_566 7_566 83.84(8)
S1 Ag2 Ag3 7_566 7_566 74.37(2)
S2 Ag2 Ag3 . 7_566 139.12(3)
Ag1 Ag2 Ag3 . 7_566 68.654(13)
N8 Ag2 Ag3 7_566 . 138.11(8)
S1 Ag2 Ag3 7_566 . 102.31(3)
S2 Ag2 Ag3 . . 49.88(2)
Ag1 Ag2 Ag3 . . 58.076(12)
Ag3 Ag2 Ag3 7_566 . 90.886(14)
N2 Ag3 S2 . . 123.17(9)
N2 Ag3 S3 . . 109.62(9)
S2 Ag3 S3 . . 118.61(3)
N2 Ag3 Ag1 . . 87.24(8)
S2 Ag3 Ag1 . . 78.42(3)
S3 Ag3 Ag1 . . 136.20(3)
N2 Ag3 Ag2 . 7_566 80.83(8)
S2 Ag3 Ag2 . 7_566 137.87(3)
S3 Ag3 Ag2 . 7_566 75.09(2)
Ag1 Ag3 Ag2 . 7_566 67.966(11)
N2 Ag3 Ag2 . . 143.62(8)
S2 Ag3 Ag2 . . 50.37(2)
S3 Ag3 Ag2 . . 101.20(3)
Ag1 Ag3 Ag2 . . 56.741(12)
Ag2 Ag3 Ag2 7_566 . 89.114(14)
C12 S1 Ag2 . 7_566 104.32(14)
C12 S1 Ag1 . . 108.93(14)
Ag2 S1 Ag1 7_566 . 86.06(3)
C24 S2 Ag3 . . 106.25(12)
C24 S2 Ag2 . . 104.41(12)
Ag3 S2 Ag2 . . 79.74(3)
C36 S3 Ag1 . 7_566 107.32(13)
C36 S3 Ag3 . . 101.81(12)
Ag1 S3 Ag3 7_566 . 85.95(3)
C11 N1 N2 . . 115.3(3)
C12 N2 N1 . . 114.6(3)
C12 N2 Ag3 . . 121.3(3)
N1 N2 Ag3 . . 124.1(2)
C12 N3 H3A . . 120.0
C12 N3 H3B . . 120.0
H3A N3 H3B . . 120.0
C23 N4 N5 . . 115.3(3)
C24 N5 N4 . . 114.3(3)
C24 N5 Ag1 . . 122.4(2)
N4 N5 Ag1 . . 122.9(2)
C24 N6 H6A . . 120.0
C24 N6 H6B . . 120.0
H6A N6 H6B . . 120.0
C35 N7 N8 . . 114.1(4)
C36 N8 N7 . . 114.2(3)
C36 N8 Ag2 . 7_566 121.0(3)
N7 N8 Ag2 . 7_566 120.3(2)
C36 N9 H9A . . 120.0
C36 N9 H9B . . 120.0
H9A N9 H9B . . 120.0
C1 O1 H1B . . 109.5
C13 O2 H2B . . 109.5
C25 O3 H3C . . 109.5
O1 C1 C10 . . 122.3(4)
O1 C1 C2 . . 116.5(4)
C10 C1 C2 . . 121.1(5)
C3 C2 C1 . . 119.2(5)
C3 C2 H2A . . 120.4
C1 C2 H2A . . 120.4
C2 C3 C4 . . 121.7(5)
C2 C3 H3D . . 119.1
C4 C3 H3D . . 119.1
C3 C4 C9 . . 120.1(4)
C3 C4 C5 . . 121.9(5)
C9 C4 C5 . . 118.0(5)
C6 C5 C4 . . 121.0(5)
C6 C5 H5A . . 119.5
C4 C5 H5A . . 119.5
C5 C6 C7 . . 121.3(6)
C5 C6 H6C . . 119.3
C7 C6 H6C . . 119.3
C6 C7 C8 . . 120.7(6)
C6 C7 H7B . . 119.6
C8 C7 H7B . . 119.6
C7 C8 C9 . . 121.8(5)
C7 C8 H8B . . 119.1
C9 C8 H8B . . 119.1
C4 C9 C8 . . 117.1(4)
C4 C9 C10 . . 118.7(4)
C8 C9 C10 . . 124.2(4)
C1 C10 C9 . . 119.1(4)
C1 C10 C11 . . 119.9(4)
C9 C10 C11 . . 120.9(4)
N1 C11 C10 . . 123.2(4)
N1 C11 H11A . . 118.4
C10 C11 H11A . . 118.4
N2 C12 N3 . . 124.7(4)
N2 C12 S1 . . 120.5(3)
N3 C12 S1 . . 114.8(3)
O2 C13 C22 . . 122.2(3)
O2 C13 C14 . . 117.3(4)
C22 C13 C14 . . 120.5(4)
C15 C14 C13 . . 121.0(4)
C15 C14 H14A . . 119.5
C13 C14 H14A . . 119.5
C14 C15 C16 . . 121.3(4)
C14 C15 H15A . . 119.4
C16 C15 H15A . . 119.4
C15 C16 C17 . . 121.5(4)
C15 C16 C21 . . 119.2(4)
C17 C16 C21 . . 119.3(4)
C18 C17 C16 . . 121.3(4)
C18 C17 H17A . . 119.3
C16 C17 H17A . . 119.3
C17 C18 C19 . . 120.1(5)
C17 C18 H18A . . 119.9
C19 C18 H18A . . 119.9
C18 C19 C20 . . 121.5(5)
C18 C19 H19A . . 119.3
C20 C19 H19A . . 119.3
C19 C20 C21 . . 120.8(4)
C19 C20 H20A . . 119.6
C21 C20 H20A . . 119.6
C20 C21 C22 . . 124.4(4)
C20 C21 C16 . . 117.0(4)
C22 C21 C16 . . 118.6(4)
C13 C22 C21 . . 119.4(3)
C13 C22 C23 . . 119.8(3)
C21 C22 C23 . . 120.8(3)
N4 C23 C22 . . 123.1(3)
N4 C23 H23A . . 118.5
C22 C23 H23A . . 118.5
N5 C24 N6 . . 124.4(3)
N5 C24 S2 . . 120.5(3)
N6 C24 S2 . . 115.1(3)
O3 C25 C34 . . 121.8(5)
O3 C25 C26 . . 118.3(6)
C34 C25 C26 . . 119.9(6)
C27 C26 C25 . . 118.0(7)
C27 C26 H26A . . 121.0
C25 C26 H26A . . 121.0
C26 C27 C28 . . 127.3(7)
C26 C27 H27A . . 116.3
C28 C27 H27A . . 116.3
C27 C28 C33 . . 117.0(6)
C27 C28 C29 . . 125.3(6)
C33 C28 C29 . . 117.7(6)
C30 C29 C28 . . 122.0(7)
C30 C29 H29A . . 119.0
C28 C29 H29A . . 119.0
C29 C30 C31 . . 122.4(8)
C29 C30 H30A . . 118.8
C31 C30 H30A . . 118.8
C32 C31 C30 . . 118.7(7)
C32 C31 H31A . . 120.7
C30 C31 H31A . . 120.7
C31 C32 C33 . . 120.9(6)
C31 C32 H32A . . 119.5
C33 C32 H32A . . 119.5
C32 C33 C28 . . 118.1(5)
C32 C33 C34 . . 124.0(5)
C28 C33 C34 . . 117.9(6)
C25 C34 C35 . . 121.0(5)
C25 C34 C33 . . 119.8(5)
C35 C34 C33 . . 119.1(5)
N7 C35 C34 . . 121.9(5)
N7 C35 H35A . . 119.1
C34 C35 H35A . . 119.1
N8 C36 N9 . . 124.8(4)
N8 C36 S3 . . 119.2(3)
N9 C36 S3 . . 116.0(3)
N10 C37 H37A . . 109.5
N10 C37 H37B . . 109.5
H37A C37 H37B . . 109.5
N10 C37 H37C . . 109.5
H37A C37 H37C . . 109.5
H37B C37 H37C . . 109.5
N10 C38 H38A . . 109.5
N10 C38 H38B . . 109.5
H38A C38 H38B . . 109.5
N10 C38 H38C . . 109.5
H38A C38 H38C . . 109.5
H38B C38 H38C . . 109.5
O4 C39 N10 . . 122.9(9)
O4 C39 H39A . . 118.5
N10 C39 H39A . . 118.5
C39 N10 C37 . . 120.2(8)
C39 N10 C38 . . 118.4(8)
C37 N10 C38 . . 121.3(7)
N11 C40 H40A . . 109.5
N11 C40 H40B . . 109.5
H40A C40 H40B . . 109.5
N11 C40 H40C . . 109.5
H40A C40 H40C . . 109.5
H40B C40 H40C . . 109.5
N11 C41 H41A . . 109.5
N11 C41 H41B . . 109.5
H41A C41 H41B . . 109.5
N11 C41 H41C . . 109.5
H41A C41 H41C . . 109.5
H41B C41 H41C . . 109.5
O5 C42 N11 . . 137.7(15)
O5 C42 H42A . . 111.2
N11 C42 H42A . . 111.2
C41 N11 C42 . . 119.4(11)
C41 N11 C40 . . 113.8(10)
C42 N11 C40 . . 126.8(9)
N12 C43 H43A . . 109.5
N12 C43 H43B . . 109.5
H43A C43 H43B . . 109.5
N12 C43 H43C . . 109.5
H43A C43 H43C . . 109.5
H43B C43 H43C . . 109.5
N12 C44 H44A . . 109.5
N12 C44 H44B . . 109.5
H44A C44 H44B . . 109.5
N12 C44 H44C . . 109.5
H44A C44 H44C . . 109.5
H44B C44 H44C . . 109.5
O6 C45 N12 . . 123.7(11)
O6 C45 H45A . . 118.1
N12 C45 H45A . . 118.1
C45 N12 C44 . . 120.4(9)
C45 N12 C43 . . 122.3(9)
C44 N12 C43 . . 117.2(7)
N13 C46 H46A . . 109.5
N13 C46 H46B . . 109.5
H46A C46 H46B . . 109.5
N13 C46 H46C . . 109.5
H46A C46 H46C . . 109.5
H46B C46 H46C . . 109.5
N13 C47 H47A . . 109.5
N13 C47 H47B . . 109.5
H47A C47 H47B . . 109.5
N13 C47 H47C . . 109.5
H47A C47 H47C . . 109.5
H47B C47 H47C . . 109.5
O7 C48 N13 . . 127.4(7)
O7 C48 H48A . . 116.3
N13 C48 H48A . . 116.3
C48 N13 C47 . . 118.8(6)
C48 N13 C46 . . 122.1(7)
C47 N13 C46 . . 119.1(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ag1 N5 . 2.282(3)
Ag1 S3 7_566 2.4869(10)
Ag1 S1 . 2.5039(10)
Ag1 Ag2 . 2.9329(5)
Ag1 Ag3 . 2.9769(6)
Ag2 N8 7_566 2.294(3)
Ag2 S1 7_566 2.4699(10)
Ag2 S2 . 2.4917(11)
Ag2 Ag3 7_566 3.0931(5)
Ag2 Ag3 . 3.1835(5)
Ag3 N2 . 2.282(3)
Ag3 S2 . 2.4741(11)
Ag3 S3 . 2.5020(10)
Ag3 Ag2 7_566 3.0931(5)
S1 C12 . 1.759(4)
S1 Ag2 7_566 2.4699(10)
S2 C24 . 1.755(4)
S3 C36 . 1.762(4)
S3 Ag1 7_566 2.4869(10)
N1 C11 . 1.264(5)
N1 N2 . 1.384(5)
N2 C12 . 1.293(5)
N3 C12 . 1.335(6)
N3 H3A . 0.8600
N3 H3B . 0.8600
N4 C23 . 1.273(5)
N4 N5 . 1.390(4)
N5 C24 . 1.310(5)
N6 C24 . 1.330(5)
N6 H6A . 0.8600
N6 H6B . 0.8600
N7 C35 . 1.270(6)
N7 N8 . 1.410(5)
N8 C36 . 1.302(5)
N8 Ag2 7_566 2.294(3)
N9 C36 . 1.315(5)
N9 H9A . 0.8600
N9 H9B . 0.8600
O1 C1 . 1.354(6)
O1 H1B . 0.8200
O2 C13 . 1.345(5)
O2 H2B . 0.8200
O3 C25 . 1.361(8)
O3 H3C . 0.8200
C1 C10 . 1.384(6)
C1 C2 . 1.411(7)
C2 C3 . 1.369(7)
C2 H2A . 0.9300
C3 C4 . 1.377(7)
C3 H3D . 0.9300
C4 C9 . 1.419(6)
C4 C5 . 1.461(8)
C5 C6 . 1.340(9)
C5 H5A . 0.9300
C6 C7 . 1.352(8)
C6 H6C . 0.9300
C7 C8 . 1.377(8)
C7 H7B . 0.9300
C8 C9 . 1.422(7)
C8 H8B . 0.9300
C9 C10 . 1.428(6)
C10 C11 . 1.463(6)
C11 H11A . 0.9300
C13 C22 . 1.393(5)
C13 C14 . 1.404(6)
C14 C15 . 1.343(7)
C14 H14A . 0.9300
C15 C16 . 1.407(6)
C15 H15A . 0.9300
C16 C17 . 1.423(6)
C16 C21 . 1.431(6)
C17 C18 . 1.334(7)
C17 H17A . 0.9300
C18 C19 . 1.377(7)
C18 H18A . 0.9300
C19 C20 . 1.378(6)
C19 H19A . 0.9300
C20 C21 . 1.409(6)
C20 H20A . 0.9300
C21 C22 . 1.428(5)
C22 C23 . 1.459(5)
C23 H23A . 0.9300
C25 C34 . 1.364(8)
C25 C26 . 1.438(8)
C26 C27 . 1.330(10)
C26 H26A . 0.9300
C27 C28 . 1.350(9)
C27 H27A . 0.9300
C28 C33 . 1.436(7)
C28 C29 . 1.438(9)
C29 C30 . 1.248(10)
C29 H29A . 0.9300
C30 C31 . 1.438(10)
C30 H30A . 0.9300
C31 C32 . 1.363(9)
C31 H31A . 0.9300
C32 C33 . 1.403(9)
C32 H32A . 0.9300
C33 C34 . 1.480(8)
C34 C35 . 1.454(6)
C35 H35A . 0.9300
C37 N10 . 1.432(12)
C37 H37A . 0.9600
C37 H37B . 0.9600
C37 H37C . 0.9600
C38 N10 . 1.516(12)
C38 H38A . 0.9600
C38 H38B . 0.9600
C38 H38C . 0.9600
C39 O4 . 1.250(12)
C39 N10 . 1.302(11)
C39 H39A . 0.9300
C40 N11 . 1.406(11)
C40 H40A . 0.9600
C40 H40B . 0.9600
C40 H40C . 0.9600
C41 N11 . 1.159(16)
C41 H41A . 0.9600
C41 H41B . 0.9600
C41 H41C . 0.9600
C42 O5 . 1.052(16)
C42 N11 . 1.372(16)
C42 H42A . 0.9300
O6 C45 . 1.215(14)
C43 N12 . 1.425(13)
C43 H43A . 0.9600
C43 H43B . 0.9600
C43 H43C . 0.9600
C44 N12 . 1.415(13)
C44 H44A . 0.9600
C44 H44B . 0.9600
C44 H44C . 0.9600
C45 N12 . 1.320(13)
C45 H45A . 0.9300
O7 C48 . 1.171(10)
C46 N13 . 1.463(10)
C46 H46A . 0.9600
C46 H46B . 0.9600
C46 H46C . 0.9600
C47 N13 . 1.428(11)
C47 H47A . 0.9600
C47 H47B . 0.9600
C47 H47C . 0.9600
C48 N13 . 1.338(10)
C48 H48A . 0.9300
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N3 H3B O4 . 0.86 1.98 2.835(8) 174.7
N6 H6B O6 7_566 0.86 2.00 2.845(7) 165.6
N9 H9A O5 4_545 0.86 2.31 3.049(8) 144.5
N9 H9B O7 . 0.86 2.02 2.870(6) 172.2
O1 H1B N1 . 0.82 1.86 2.588(5) 147.0
O2 H2B N4 . 0.82 1.85 2.583(4) 147.6
O3 H3C N7 . 0.82 1.86 2.587(5) 146.7
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139085106
