#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:19:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179890 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/86/7018605.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_7018605
loop_
_publ_author_name
'Castiñeiras, Alfonso'
'Fernández-Hermida, Nuria'
'García-Santos, Isabel'
'Pérez-Lustres, José Luis'
'Rodríguez-González, Iria'
_publ_section_title
;
 Luminescent complexes of silver(i) with pyridylbis(3-hexamethyleneiminyl
 thiosemicarbazone): effect of the counterion on the nuclearity.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3787
_journal_page_last               3796
_journal_paper_doi               10.1039/c2dt12204a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C26 H33 Ag N8 S2'
_chemical_formula_sum            'C26 H33 Ag N8 S2'
_chemical_formula_weight         629.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.157(2)
_cell_angle_beta                 97.507(2)
_cell_angle_gamma                113.230(2)
_cell_formula_units_Z            4
_cell_length_a                   8.9169(4)
_cell_length_b                   11.1367(4)
_cell_length_c                   30.0531(13)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      2.28
_cell_volume                     2693.7(2)
_computing_cell_refinement       'APEX2 Software (Bruker, 2005)'
_computing_data_collection       'APEX2 Software (Bruker, 2005)'
_computing_data_reduction        'APEX2 Software (Bruker, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi 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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            50527
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         0.69
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  0.9815
_exptl_absorpt_correction_T_min  0.7666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.132
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         10910
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0790P)²+25.4224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                7749
_reflns_number_total             10910
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12204a.txt
_cod_data_source_block           07gs09
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2693.65(19)
_cod_database_code               7018605
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.88605(6) 0.58185(5) 0.326358(18) 0.02049(15) Uani 1 1 d .
S1 S 1.0095(2) 0.71714(15) 0.39894(7) 0.0249(4) Uani 1 1 d .
S2 S 0.8347(2) 0.55856(18) 0.24448(7) 0.0303(4) Uani 1 1 d .
N11 N 0.8589(7) 0.1003(5) 0.36564(19) 0.0195(12) Uani 1 1 d .
N12 N 0.8806(6) 0.4277(5) 0.38489(18) 0.0165(11) Uani 1 1 d .
N13 N 1.0059(6) 0.4808(5) 0.42143(19) 0.0170(11) Uani 1 1 d .
N14 N 1.1992(7) 0.6629(5) 0.46537(19) 0.0181(11) Uani 1 1 d .
N21 N 0.4510(7) 0.0929(5) 0.28233(19) 0.0182(11) Uani 1 1 d .
N22 N 0.7528(6) 0.3316(5) 0.29791(18) 0.0166(11) Uani 1 1 d .
N23 N 0.6582(6) 0.3062(5) 0.25658(19) 0.0193(12) Uani 1 1 d .
H230 H 0.5716 0.2306 0.2483 0.023 Uiso 1 1 calc R
N24 N 0.6173(7) 0.3566(6) 0.1847(2) 0.0218(12) Uani 1 1 d .
C11 C 0.9080(9) 0.0112(7) 0.3826(2) 0.0240(15) Uani 1 1 d .
H11 H 0.8984 -0.0624 0.3626 0.029 Uiso 1 1 d R
C12 C 0.9709(9) 0.0204(7) 0.4276(3) 0.0273(16) Uani 1 1 d .
H12 H 1.0053 -0.0445 0.4383 0.033 Uiso 1 1 d R
C13 C 0.9843(8) 0.1263(7) 0.4568(2) 0.0216(14) Uani 1 1 d .
H13 H 1.0244 0.1340 0.4882 0.026 Uiso 1 1 d R
C14 C 0.9370(8) 0.2211(6) 0.4400(2) 0.0210(14) Uani 1 1 d .
H14 H 0.9479 0.2960 0.4596 0.025 Uiso 1 1 d R
C15 C 0.8751(7) 0.2055(6) 0.3944(2) 0.0149(12) Uani 1 1 d .
C16 C 0.8211(7) 0.3008(6) 0.3724(2) 0.0149(12) Uani 1 1 d .
C17 C 1.0710(8) 0.6124(6) 0.4294(2) 0.0165(13) Uani 1 1 d .
C18 C 1.2429(8) 0.5685(6) 0.4902(2) 0.0208(14) Uani 1 1 d .
H18A H 1.2580 0.5053 0.4682 0.025 Uiso 1 1 d R
H18B H 1.1491 0.5177 0.5050 0.025 Uiso 1 1 d R
C19 C 1.3998(9) 0.6316(7) 0.5263(2) 0.0252(15) Uani 1 1 d .
H19A H 1.4079 0.5631 0.5445 0.030 Uiso 1 1 d R
H19B H 1.3878 0.6996 0.5469 0.030 Uiso 1 1 d R
C21 C 0.3037(9) -0.0071(7) 0.2777(3) 0.0254(15) Uani 1 1 d .
H21 H 0.2386 -0.0380 0.2482 0.030 Uiso 1 1 d R
C22 C 0.2385(9) -0.0675(7) 0.3135(3) 0.0266(16) Uani 1 1 d .
H22 H 0.1320 -0.1384 0.3090 0.032 Uiso 1 1 d R
C23 C 0.3335(8) -0.0224(6) 0.3565(2) 0.0228(15) Uani 1 1 d .
H23 H 0.2937 -0.0629 0.3818 0.027 Uiso 1 1 d R
C24 C 0.4870(8) 0.0821(6) 0.3618(2) 0.0165(13) Uani 1 1 d .
H24 H 0.5526 0.1154 0.3911 0.020 Uiso 1 1 d R
C25 C 0.5440(7) 0.1381(6) 0.3242(2) 0.0151(13) Uani 1 1 d .
C26 C 0.7047(7) 0.2539(6) 0.3284(2) 0.0162(13) Uani 1 1 d .
C27 C 0.6978(8) 0.3989(7) 0.2277(2) 0.0223(15) Uani 1 1 d .
C28 C 0.5117(8) 0.2154(7) 0.1682(3) 0.0272(16) Uani 1 1 d .
H28A H 0.4383 0.2088 0.1395 0.033 Uiso 1 1 calc R
H28B H 0.4406 0.1776 0.1907 0.033 Uiso 1 1 calc R
C29 C 0.6104(9) 0.1350(8) 0.1601(3) 0.0322(17) Uani 1 1 d .
H29A H 0.5374 0.0530 0.1396 0.039 Uiso 1 1 d R
H29B H 0.6458 0.1095 0.1892 0.039 Uiso 1 1 d R
C110 C 1.5619(9) 0.6956(8) 0.5079(3) 0.0337(18) Uani 1 1 d .
H10A H 1.6541 0.6989 0.5309 0.040 Uiso 1 1 d R
H10B H 1.5573 0.6383 0.4805 0.040 Uiso 1 1 d R
C111 C 1.6020(8) 0.8338(7) 0.4958(3) 0.0283(16) Uani 1 1 d .
H11A H 1.7072 0.8642 0.4838 0.034 Uiso 1 1 d R
H11B H 1.6199 0.8936 0.5239 0.034 Uiso 1 1 d R
C112 C 1.4703(8) 0.8459(6) 0.4612(2) 0.0202(14) Uani 1 1 d .
H12A H 1.4578 0.7912 0.4323 0.024 Uiso 1 1 d R
H12B H 1.5080 0.9387 0.4554 0.024 Uiso 1 1 d R
C113 C 1.3007(8) 0.8036(6) 0.4762(2) 0.0197(14) Uani 1 1 d .
H13A H 1.3176 0.8289 0.5093 0.024 Uiso 1 1 d R
H13B H 1.2402 0.8518 0.4612 0.024 Uiso 1 1 d R
C210 C 0.7666(11) 0.2086(10) 0.1389(4) 0.053(3) Uani 1 1 d .
H20A H 0.8581 0.2652 0.1635 0.063 Uiso 1 1 d R
H20B H 0.8005 0.1423 0.1248 0.063 Uiso 1 1 d R
C211 C 0.7432(12) 0.2941(10) 0.1029(3) 0.044(2) Uani 1 1 d .
H21A H 0.8205 0.2992 0.0815 0.053 Uiso 1 1 d R
H21B H 0.6292 0.2501 0.0854 0.053 Uiso 1 1 d R
C212 C 0.7730(11) 0.4342(9) 0.1218(3) 0.043(2) Uani 1 1 d .
H22A H 0.7748 0.4854 0.0962 0.051 Uiso 1 1 d R
H22B H 0.8838 0.4758 0.1412 0.051 Uiso 1 1 d R
C213 C 0.6437(10) 0.4435(8) 0.1495(3) 0.0294(17) Uani 1 1 d .
H23A H 0.6822 0.5358 0.1640 0.035 Uiso 1 1 d R
H23B H 0.5373 0.4205 0.1290 0.035 Uiso 1 1 d R
Ag2 Ag 0.21032(6) 0.38886(5) 0.13839(2) 0.02608(16) Uani 1 1 d .
S3 S 0.3126(2) 0.51767(16) 0.21277(7) 0.0292(4) Uani 1 1 d .
S4 S 0.1687(2) 0.37751(18) 0.05721(8) 0.0337(5) Uani 1 1 d .
N31 N -0.0887(7) 0.0470(5) 0.2415(2) 0.0245(13) Uani 1 1 d .
N32 N 0.1635(7) 0.2240(5) 0.1972(2) 0.0222(13) Uani 1 1 d .
N33 N 0.1424(7) 0.2779(5) 0.2372(2) 0.0247(13) Uani 1 1 d .
H330 H 0.0813 0.2272 0.2548 0.030 Uiso 1 1 calc R
N34 N 0.2113(7) 0.4558(5) 0.2910(2) 0.0239(13) Uani 1 1 d .
N41 N 0.1678(7) -0.1020(5) 0.1692(2) 0.0246(13) Uani 1 1 d .
N42 N 0.1210(7) 0.1508(5) 0.1077(2) 0.0237(13) Uani 1 1 d .
N43 N 0.1667(7) 0.1319(5) 0.0675(2) 0.0234(13) Uani 1 1 d .
N44 N 0.2234(8) 0.2082(6) 0.0012(2) 0.0304(15) Uani 1 1 d D
C31 C -0.2212(9) -0.0302(7) 0.2581(3) 0.0281(16) Uani 1 1 d .
H31 H -0.2314 -0.0042 0.2879 0.034 Uiso 1 1 d R
C32 C -0.3409(9) -0.1447(7) 0.2345(3) 0.0296(17) Uani 1 1 d .
H32 H -0.4330 -0.1965 0.2475 0.035 Uiso 1 1 d R
C33 C -0.3248(9) -0.1833(7) 0.1904(3) 0.0315(17) Uani 1 1 d .
H33 H -0.4054 -0.2622 0.1728 0.038 Uiso 1 1 d R
C34 C -0.1890(8) -0.1029(7) 0.1728(3) 0.0240(15) Uani 1 1 d .
H34 H -0.1757 -0.1260 0.1430 0.029 Uiso 1 1 d R
C35 C -0.0720(8) 0.0104(6) 0.1991(2) 0.0204(14) Uani 1 1 d .
C36 C 0.0693(8) 0.1033(6) 0.1805(3) 0.0226(15) Uani 1 1 d .
C37 C 0.2180(8) 0.4126(6) 0.2492(3) 0.0232(15) Uani 1 1 d .
C38 C 0.1550(8) 0.3658(6) 0.3249(3) 0.0247(15) Uani 1 1 d .
H38A H 0.0527 0.2888 0.3106 0.030 Uiso 1 1 calc R
H38B H 0.1271 0.4121 0.3498 0.030 Uiso 1 1 calc R
C39 C 0.2836(9) 0.3167(7) 0.3450(3) 0.0269(16) Uani 1 1 d .
H39A H 0.2722 0.2378 0.3250 0.032 Uiso 1 1 d R
H39B H 0.2604 0.2898 0.3749 0.032 Uiso 1 1 d R
C41 C 0.1918(9) -0.2131(7) 0.1666(3) 0.0292(17) Uani 1 1 d .
H41 H 0.2141 -0.2447 0.1941 0.035 Uiso 1 1 d R
C42 C 0.1868(10) -0.2842(7) 0.1270(3) 0.0318(18) Uani 1 1 d .
H42 H 0.2066 -0.3620 0.1270 0.038 Uiso 1 1 d R
C43 C 0.1526(9) -0.2404(7) 0.0867(3) 0.0289(17) Uani 1 1 d .
H43 H 0.1450 -0.2888 0.0585 0.035 Uiso 1 1 d R
C44 C 0.1279(8) -0.1241(6) 0.0878(3) 0.0236(15) Uani 1 1 d .
H44 H 0.1088 -0.0899 0.0606 0.028 Uiso 1 1 d R
C45 C 0.1340(8) -0.0579(6) 0.1299(2) 0.0212(14) Uani 1 1 d .
C46 C 0.1054(8) 0.0644(6) 0.1356(2) 0.0207(14) Uani 1 1 d .
C47 C 0.1854(8) 0.2296(6) 0.0423(2) 0.0233(15) Uani 1 1 d .
C48 C 0.2362(9) 0.0802(7) -0.0125(3) 0.0367(19) Uani 1 1 d D
H48A H 0.2081 0.0617 -0.0459 0.044 Uiso 1 1 calc R
H48B H 0.1483 0.0100 -0.0007 0.044 Uiso 1 1 calc R
C49 C 0.3953(15) 0.0641(13) 0.0012(5) 0.090(4) Uani 1 1 d D
H49A H 0.3755 -0.0287 -0.0082 0.108 Uiso 1 1 calc R
H49B H 0.4249 0.0811 0.0347 0.108 Uiso 1 1 calc R
C310 C 0.4631(9) 0.4210(7) 0.3507(3) 0.0262(15) Uani 1 1 d .
H30A H 0.4989 0.4231 0.3209 0.031 Uiso 1 1 d R
H30B H 0.5350 0.3922 0.3712 0.031 Uiso 1 1 d R
C311 C 0.4920(9) 0.5618(7) 0.3695(2) 0.0256(15) Uani 1 1 d .
H31A H 0.4154 0.5569 0.3911 0.031 Uiso 1 1 d R
H31B H 0.6065 0.6067 0.3866 0.031 Uiso 1 1 d R
C312 C 0.4666(8) 0.6446(7) 0.3332(3) 0.0273(16) Uani 1 1 d .
H32A H 0.5377 0.6448 0.3104 0.033 Uiso 1 1 d R
H32B H 0.5037 0.7366 0.3476 0.033 Uiso 1 1 d R
C313 C 0.2852(8) 0.5966(6) 0.3086(3) 0.0263(16) Uani 1 1 d .
H33A H 0.2180 0.6135 0.3300 0.032 Uiso 1 1 d R
H33B H 0.2817 0.6479 0.2832 0.032 Uiso 1 1 d R
C410 C 0.5446(17) 0.1548(12) -0.0187(5) 0.087(4) Uani 1 1 d DU
H40A H 0.6464 0.1522 -0.0021 0.104 Uiso 1 1 calc R
H40B H 0.5317 0.1178 -0.0507 0.104 Uiso 1 1 calc R
C411 C 0.5699(17) 0.2986(13) -0.0175(5) 0.084(4) Uani 1 1 d DU
H41A H 0.6760 0.3461 -0.0279 0.101 Uiso 1 1 calc R
H41B H 0.5850 0.3345 0.0147 0.101 Uiso 1 1 calc R
C412 C 0.4401(16) 0.3360(16) -0.0441(5) 0.096(4) Uani 1 1 d DU
H42A H 0.4175 0.2921 -0.0756 0.116 Uiso 1 1 calc R
H42B H 0.4941 0.4320 -0.0452 0.116 Uiso 1 1 calc R
C413 C 0.2698(10) 0.3088(8) -0.0304(3) 0.039(2) Uani 1 1 d D
H43A H 0.2719 0.3923 -0.0158 0.046 Uiso 1 1 calc R
H43B H 0.1838 0.2783 -0.0580 0.046 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S1 Ag1 S2 150.52(6) y
S1 Ag1 N12 72.80(13) y
S2 Ag1 N12 135.26(13) y
S1 Ag1 N22 135.60(12) y
S2 Ag1 N22 73.29(13) y
N12 Ag1 N22 62.81(17) y
C17 S1 Ag1 101.2(2) ?
C27 S2 Ag1 105.0(2) ?
C11 N11 C15 117.7(6) ?
C16 N12 N13 117.9(5) ?
C16 N12 Ag1 120.1(4) ?
N13 N12 Ag1 114.6(3) ?
C17 N13 N12 114.3(5) ?
C17 N14 C113 121.8(5) ?
C17 N14 C18 117.5(5) ?
C113 N14 C18 120.4(5) ?
C21 N21 C25 118.8(6) ?
C26 N22 N23 120.6(5) ?
C26 N22 Ag1 116.2(4) ?
N23 N22 Ag1 110.7(4) ?
N22 N23 C27 119.5(6) ?
N22 N23 H230 120.2 ?
C27 N23 H230 120.2 ?
C27 N24 C213 122.4(6) ?
C27 N24 C28 122.3(5) ?
C213 N24 C28 114.9(6) ?
N11 C11 C12 123.5(7) ?
N11 C11 H11 118.4 ?
C12 C11 H11 118.1 ?
C13 C12 C11 118.4(6) ?
C13 C12 H12 120.6 ?
C11 C12 H12 121.0 ?
C12 C13 C14 119.3(7) ?
C12 C13 H13 120.3 ?
C14 C13 H13 120.3 ?
C15 C14 C13 119.1(6) ?
C15 C14 H14 120.5 ?
C13 C14 H14 120.4 ?
N11 C15 C14 121.9(6) ?
N11 C15 C16 114.1(5) ?
C14 C15 C16 124.0(6) ?
N12 C16 C15 126.4(6) ?
N12 C16 C26 114.5(5) ?
C15 C16 C26 118.5(5) ?
N13 C17 N14 113.0(5) ?
N13 C17 S1 126.7(5) ?
N14 C17 S1 120.3(5) ?
N14 C18 C19 114.6(5) ?
N14 C18 H18A 108.9 ?
C19 C18 H18A 108.6 ?
N14 C18 H18B 108.6 ?
C19 C18 H18B 108.4 ?
H18A C18 H18B 107.5 ?
C18 C19 C110 115.0(6) ?
C18 C19 H19A 108.5 ?
C110 C19 H19A 108.5 ?
C18 C19 H19B 108.4 ?
C110 C19 H19B 108.6 ?
H19A C19 H19B 107.5 ?
N21 C21 C22 123.5(7) ?
N21 C21 H21 118.4 ?
C22 C21 H21 118.1 ?
C21 C22 C23 118.1(6) ?
C21 C22 H22 121.3 ?
C23 C22 H22 120.6 ?
C24 C23 C22 119.0(6) ?
C24 C23 H23 120.6 ?
C22 C23 H23 120.4 ?
C23 C24 C25 119.6(6) ?
C23 C24 H24 120.0 ?
C25 C24 H24 120.4 ?
N21 C25 C24 121.0(6) ?
N21 C25 C26 117.2(6) ?
C24 C25 C26 121.7(6) ?
N22 C26 C25 126.5(6) ?
N22 C26 C16 112.9(5) ?
C25 C26 C16 120.2(5) ?
N24 C27 N23 115.3(6) ?
N24 C27 S2 121.5(5) ?
N23 C27 S2 123.1(6) ?
N24 C28 C29 113.1(6) ?
N24 C28 H28A 108.9 ?
C29 C28 H28A 108.9 ?
N24 C28 H28B 108.9 ?
C29 C28 H28B 108.9 ?
H28A C28 H28B 107.8 ?
C28 C29 C210 113.7(6) ?
C28 C29 H29A 108.5 ?
C210 C29 H29A 108.9 ?
C28 C29 H29B 109.2 ?
C210 C29 H29B 108.7 ?
H29A C29 H29B 107.7 ?
C111 C110 C19 115.7(6) ?
C111 C110 H10A 108.4 ?
C19 C110 H10A 108.1 ?
C111 C110 H10B 108.3 ?
C19 C110 H10B 108.6 ?
H10A C110 H10B 107.4 ?
C112 C111 C110 114.9(6) ?
C112 C111 H11A 108.3 ?
C110 C111 H11A 108.6 ?
C112 C111 H11B 108.7 ?
C110 C111 H11B 108.5 ?
H11A C111 H11B 107.5 ?
C111 C112 C113 113.5(6) ?
C111 C112 H12A 109.0 ?
C113 C112 H12A 109.0 ?
C111 C112 H12B 108.8 ?
C113 C112 H12B 108.7 ?
H12A C112 H12B 107.7 ?
N14 C113 C112 113.4(5) ?
N14 C113 H13A 108.8 ?
C112 C113 H13A 109.1 ?
N14 C113 H13B 108.8 ?
C112 C113 H13B 108.9 ?
H13A C113 H13B 107.7 ?
C211 C210 C29 115.0(7) ?
C211 C210 H20A 108.9 ?
C29 C210 H20A 108.6 ?
C211 C210 H20B 108.3 ?
C29 C210 H20B 108.4 ?
H20A C210 H20B 107.5 ?
C212 C211 C210 114.5(8) ?
C212 C211 H21A 108.6 ?
C210 C211 H21A 108.4 ?
C212 C211 H21B 108.6 ?
C210 C211 H21B 108.9 ?
H21A C211 H21B 107.5 ?
C211 C212 C213 114.9(7) ?
C211 C212 H22A 108.2 ?
C213 C212 H22A 108.8 ?
C211 C212 H22B 108.5 ?
C213 C212 H22B 108.7 ?
H22A C212 H22B 107.5 ?
N24 C213 C212 112.4(6) ?
N24 C213 H23A 109.1 ?
C212 C213 H23A 108.7 ?
N24 C213 H23B 109.3 ?
C212 C213 H23B 109.4 ?
H23A C213 H23B 107.9 ?
S4 Ag2 S3 150.05(6) y
S4 Ag2 N42 73.85(15) y
S3 Ag2 N42 135.34(15) y
S4 Ag2 N32 137.11(14) y
S3 Ag2 N32 72.77(14) y
N42 Ag2 N32 63.53(19) y
C37 S3 Ag2 105.2(3) ?
C47 S4 Ag2 100.2(3) ?
C31 N31 C35 118.7(6) ?
C36 N32 N33 120.4(6) ?
C36 N32 Ag2 114.2(5) ?
N33 N32 Ag2 110.6(4) ?
N32 N33 C37 119.0(6) ?
N32 N33 H330 120.5 ?
C37 N33 H330 120.5 ?
C37 N34 C313 121.8(6) ?
C37 N34 C38 122.2(6) ?
C313 N34 C38 115.2(6) ?
C41 N41 C45 117.8(6) ?
C46 N42 N43 119.4(6) ?
C46 N42 Ag2 119.5(5) ?
N43 N42 Ag2 114.1(4) ?
C47 N43 N42 114.2(6) ?
C47 N44 C413 124.0(6) ?
C47 N44 C48 119.1(6) ?
C413 N44 C48 116.6(7) ?
N31 C31 C32 123.5(7) ?
N31 C31 H31 118.1 ?
C32 C31 H31 118.4 ?
C31 C32 C33 118.3(7) ?
C31 C32 H32 120.8 ?
C33 C32 H32 120.9 ?
C34 C33 C32 118.5(7) ?
C34 C33 H33 120.6 ?
C32 C33 H33 120.9 ?
C35 C34 C33 119.7(7) ?
C35 C34 H34 119.9 ?
C33 C34 H34 120.4 ?
N31 C35 C34 121.3(6) ?
N31 C35 C36 117.2(6) ?
C34 C35 C36 121.3(7) ?
N32 C36 C35 126.9(7) ?
N32 C36 C46 112.6(6) ?
C35 C36 C46 120.3(6) ?
N34 C37 N33 115.4(6) ?
N34 C37 S3 122.1(5) ?
N33 C37 S3 122.5(6) ?
N34 C38 C39 113.5(5) ?
N34 C38 H38A 108.9 ?
C39 C38 H38A 108.9 ?
N34 C38 H38B 108.9 ?
C39 C38 H38B 108.9 ?
H38A C38 H38B 107.7 ?
C38 C39 C310 113.2(6) ?
C38 C39 H39A 108.9 ?
C310 C39 H39A 109.0 ?
C38 C39 H39B 108.9 ?
C310 C39 H39B 108.9 ?
H39A C39 H39B 107.7 ?
N41 C41 C42 124.3(7) ?
N41 C41 H41 117.8 ?
C42 C41 H41 117.9 ?
C41 C42 C43 118.5(6) ?
C41 C42 H42 121.1 ?
C43 C42 H42 120.5 ?
C42 C43 C44 119.1(7) ?
C42 C43 H43 120.7 ?
C44 C43 H43 120.2 ?
C43 C44 C45 118.6(7) ?
C43 C44 H44 120.8 ?
C45 C44 H44 120.6 ?
N41 C45 C44 121.6(6) ?
N41 C45 C46 114.4(6) ?
C44 C45 C46 124.0(6) ?
N42 C46 C45 128.2(7) ?
N42 C46 C36 113.9(6) ?
C45 C46 C36 117.7(6) ?
N43 C47 N44 114.4(6) ?
N43 C47 S4 127.2(6) ?
N44 C47 S4 118.4(5) ?
N44 C48 C49 120.7(8) ?
N44 C48 H48A 107.1 ?
C49 C48 H48A 107.1 ?
N44 C48 H48B 107.1 ?
C49 C48 H48B 107.1 ?
H48A C48 H48B 106.8 ?
C48 C49 C410 115.2(11) ?
C48 C49 H49A 108.5 ?
C410 C49 H49A 108.5 ?
C48 C49 H49B 108.5 ?
C410 C49 H49B 108.5 ?
H49A C49 H49B 107.5 ?
C311 C310 C39 115.9(6) ?
C311 C310 H30A 108.4 ?
C39 C310 H30A 108.3 ?
C311 C310 H30B 108.4 ?
C39 C310 H30B 108.3 ?
H30A C310 H30B 107.4 ?
C312 C311 C310 114.1(6) ?
C312 C311 H31A 108.7 ?
C310 C311 H31A 108.8 ?
C312 C311 H31B 109.0 ?
C310 C311 H31B 108.5 ?
H31A C311 H31B 107.6 ?
C311 C312 C313 114.3(6) ?
C311 C312 H32A 108.9 ?
C313 C312 H32A 108.9 ?
C311 C312 H32B 108.5 ?
C313 C312 H32B 108.4 ?
H32A C312 H32B 107.7 ?
N34 C313 C312 112.7(5) ?
N34 C313 H33A 108.9 ?
C312 C313 H33A 109.1 ?
N34 C313 H33B 109.1 ?
C312 C313 H33B 109.2 ?
H33A C313 H33B 107.7 ?
C411 C410 C49 116.3(12) ?
C411 C410 H40A 108.2 ?
C49 C410 H40A 108.2 ?
C411 C410 H40B 108.2 ?
C49 C410 H40B 108.2 ?
H40A C410 H40B 107.4 ?
C410 C411 C412 120.7(13) ?
C410 C411 H41A 107.1 ?
C412 C411 H41A 107.1 ?
C410 C411 H41B 107.1 ?
C412 C411 H41B 107.1 ?
H41A C411 H41B 106.8 ?
C411 C412 C413 123.0(11) ?
C411 C412 H42A 106.6 ?
C413 C412 H42A 106.6 ?
C411 C412 H42B 106.6 ?
C413 C412 H42B 106.6 ?
H42A C412 H42B 106.5 ?
N44 C413 C412 113.1(8) ?
N44 C413 H43A 109.0 ?
C412 C413 H43A 109.0 ?
N44 C413 H43B 109.0 ?
C412 C413 H43B 109.0 ?
H43A C413 H43B 107.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 S1 2.414(2) y
Ag1 S2 2.419(2) y
Ag1 N12 2.538(5) y
Ag1 N22 2.586(5) y
S1 C17 1.740(6) ?
S2 C27 1.704(7) ?
N11 C11 1.339(8) ?
N11 C15 1.352(8) ?
N12 C16 1.303(8) ?
N12 N13 1.367(8) ?
N13 C17 1.335(8) ?
N14 C17 1.370(8) ?
N14 C113 1.452(8) ?
N14 C18 1.475(8) ?
N21 C21 1.327(9) ?
N21 C25 1.352(8) ?
N22 C26 1.302(8) ?
N22 N23 1.350(8) ?
N23 C27 1.366(8) ?
N23 H230 0.8800 ?
N24 C27 1.344(9) ?
N24 C213 1.464(9) ?
N24 C28 1.484(9) ?
C11 C12 1.375(10) ?
C11 H11 0.9500 ?
C12 C13 1.373(10) ?
C12 H12 0.9500 ?
C13 C14 1.384(9) ?
C13 H13 0.9499 ?
C14 C15 1.381(10) ?
C14 H14 0.9500 ?
C15 C16 1.489(8) ?
C16 C26 1.489(9) ?
C18 C19 1.532(10) ?
C18 H18A 0.9900 ?
C18 H18B 0.9901 ?
C19 C110 1.536(11) ?
C19 H19A 0.9900 ?
C19 H19B 0.9900 ?
C21 C22 1.383(10) ?
C21 H21 0.9500 ?
C22 C23 1.385(10) ?
C22 H22 0.9500 ?
C23 C24 1.383(9) ?
C23 H23 0.9500 ?
C24 C25 1.389(9) ?
C24 H24 0.9500 ?
C25 C26 1.484(8) ?
C28 C29 1.510(10) ?
C28 H28A 0.9900 ?
C28 H28B 0.9900 ?
C29 C210 1.557(11) ?
C29 H29A 0.9900 ?
C29 H29B 0.9900 ?
C110 C111 1.520(10) ?
C110 H10A 0.9900 ?
C110 H10B 0.9900 ?
C111 C112 1.518(10) ?
C111 H11A 0.9900 ?
C111 H11B 0.9900 ?
C112 C113 1.536(9) ?
C112 H12A 0.9900 ?
C112 H12B 0.9900 ?
C113 H13A 0.9900 ?
C113 H13B 0.9900 ?
C210 C211 1.539(12) ?
C210 H20A 0.9900 ?
C210 H20B 0.9900 ?
C211 C212 1.529(13) ?
C211 H21A 0.9900 ?
C211 H21B 0.9900 ?
C212 C213 1.538(10) ?
C212 H22A 0.9900 ?
C212 H22B 0.9900 ?
C213 H23A 0.9900 ?
C213 H23B 0.9900 ?
Ag2 S4 2.406(2) y
Ag2 S3 2.420(2) y
Ag2 N42 2.511(6) y
Ag2 N32 2.594(6) y
S3 C37 1.710(7) ?
S4 C47 1.743(7) ?
N31 C31 1.341(9) ?
N31 C35 1.354(9) ?
N32 C36 1.291(9) ?
N32 N33 1.371(8) ?
N33 C37 1.376(8) ?
N33 H330 0.8800 ?
N34 C37 1.330(10) ?
N34 C313 1.465(8) ?
N34 C38 1.478(9) ?
N41 C41 1.335(9) ?
N41 C45 1.354(9) ?
N42 C46 1.300(9) ?
N42 N43 1.351(9) ?
N43 C47 1.340(9) ?
N44 C47 1.351(10) ?
N44 C413 1.490(9) ?
N44 C48 1.507(9) ?
C31 C32 1.365(10) ?
C31 H31 0.9500 ?
C32 C33 1.407(11) ?
C32 H32 0.9500 ?
C33 C34 1.388(10) ?
C33 H33 0.9500 ?
C34 C35 1.380(10) ?
C34 H34 0.9500 ?
C35 C36 1.486(9) ?
C36 C46 1.500(10) ?
C38 C39 1.528(10) ?
C38 H38A 0.9900 ?
C38 H38B 0.9900 ?
C39 C310 1.541(10) ?
C39 H39A 0.9900 ?
C39 H39B 0.9900 ?
C41 C42 1.366(11) ?
C41 H41 0.9500 ?
C42 C43 1.379(11) ?
C42 H42 0.9500 ?
C43 C44 1.395(10) ?
C43 H43 0.9500 ?
C44 C45 1.400(10) ?
C44 H44 0.9500 ?
C45 C46 1.483(9) ?
C48 C49 1.507(13) ?
C48 H48A 0.9900 ?
C48 H48B 0.9900 ?
C49 C410 1.545(14) ?
C49 H49A 0.9900 ?
C49 H49B 0.9900 ?
C310 C311 1.535(10) ?
C310 H30A 0.9900 ?
C310 H30B 0.9900 ?
C311 C312 1.529(10) ?
C311 H31A 0.9900 ?
C311 H31B 0.9900 ?
C312 C313 1.548(9) ?
C312 H32A 0.9900 ?
C312 H32B 0.9900 ?
C313 H33A 0.9900 ?
C313 H33B 0.9900 ?
C410 C411 1.523(14) ?
C410 H40A 0.9900 ?
C410 H40B 0.9900 ?
C411 C412 1.530(14) ?
C411 H41A 0.9900 ?
C411 H41B 0.9900 ?
C412 C413 1.545(13) ?
C412 H42A 0.9900 ?
C412 H42B 0.9900 ?
C413 H43A 0.9900 ?
C413 H43B 0.9900 ?
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
N23 H230 N21 0.88 1.94 2.614(7) 132.2
N33 H330 N31 0.88 1.95 2.610(8) 130.4
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
S2 Ag1 S1 C17 -142.0(2)
N12 Ag1 S1 C17 22.5(2)
N22 Ag1 S1 C17 24.2(3)
S1 Ag1 S2 C27 -173.5(2)
N12 Ag1 S2 C27 27.8(3)
N22 Ag1 S2 C27 16.5(3)
S1 Ag1 N12 C16 -178.7(5)
S2 Ag1 N12 C16 -9.5(6)
N22 Ag1 N12 C16 2.7(4)
S1 Ag1 N12 N13 -29.3(4)
S2 Ag1 N12 N13 139.9(3)
N22 Ag1 N12 N13 152.1(4)
C16 N12 N13 C17 173.8(6)
Ag1 N12 N13 C17 23.7(6)
S1 Ag1 N22 C26 18.5(5)
S2 Ag1 N22 C26 -168.5(5)
N12 Ag1 N22 C26 20.4(4)
S1 Ag1 N22 N23 161.0(3)
S2 Ag1 N22 N23 -26.1(4)
N12 Ag1 N22 N23 162.9(4)
C26 N22 N23 C27 170.0(6)
Ag1 N22 N23 C27 29.4(7)
C15 N11 C11 C12 1.1(10)
N11 C11 C12 C13 0.0(11)
C11 C12 C13 C14 -1.0(10)
C12 C13 C14 C15 1.0(10)
C11 N11 C15 C14 -1.2(9)
C11 N11 C15 C16 178.7(6)
C13 C14 C15 N11 0.2(9)
C13 C14 C15 C16 -179.7(6)
N13 N12 C16 C15 0.5(9)
Ag1 N12 C16 C15 148.9(5)
N13 N12 C16 C26 -170.8(5)
Ag1 N12 C16 C26 -22.4(7)
N11 C15 C16 N12 -149.5(6)
C14 C15 C16 N12 30.3(10)
N11 C15 C16 C26 21.5(8)
C14 C15 C16 C26 -158.7(6)
N12 N13 C17 N14 -178.3(5)
N12 N13 C17 S1 1.3(8)
C113 N14 C17 N13 172.0(6)
C18 N14 C17 N13 -1.5(8)
C113 N14 C17 S1 -7.6(8)
C18 N14 C17 S1 178.9(5)
Ag1 S1 C17 N13 -24.9(6)
Ag1 S1 C17 N14 154.7(5)
C17 N14 C18 C19 173.1(6)
C113 N14 C18 C19 -0.5(9)
N14 C18 C19 C110 -68.0(8)
C25 N21 C21 C22 0.6(10)
N21 C21 C22 C23 -1.0(11)
C21 C22 C23 C24 1.2(10)
C22 C23 C24 C25 -1.0(10)
C21 N21 C25 C24 -0.3(9)
C21 N21 C25 C26 -177.3(6)
C23 C24 C25 N21 0.6(9)
C23 C24 C25 C26 177.5(6)
N23 N22 C26 C25 -4.4(10)
Ag1 N22 C26 C25 134.2(5)
N23 N22 C26 C16 -177.4(5)
Ag1 N22 C26 C16 -38.8(6)
N21 C25 C26 N22 13.6(9)
C24 C25 C26 N22 -163.4(6)
N21 C25 C26 C16 -173.9(5)
C24 C25 C26 C16 9.1(9)
N12 C16 C26 N22 40.9(8)
C15 C16 C26 N22 -131.2(6)
N12 C16 C26 C25 -132.6(6)
C15 C16 C26 C25 55.4(8)
C213 N24 C27 N23 179.3(6)
C28 N24 C27 N23 -8.6(9)
C213 N24 C27 S2 1.1(9)
C28 N24 C27 S2 173.3(5)
N22 N23 C27 N24 168.0(5)
N22 N23 C27 S2 -13.9(9)
Ag1 S2 C27 N24 167.4(5)
Ag1 S2 C27 N23 -10.6(6)
C27 N24 C28 C29 -76.1(8)
C213 N24 C28 C29 96.6(7)
N24 C28 C29 C210 -39.0(10)
C18 C19 C110 C111 81.7(8)
C19 C110 C111 C112 -57.4(9)
C110 C111 C112 C113 59.3(9)
C17 N14 C113 C112 -102.4(7)
C18 N14 C113 C112 70.9(8)
C111 C112 C113 N14 -86.1(7)
C28 C29 C210 C211 -38.7(12)
C29 C210 C211 C212 86.5(11)
C210 C211 C212 C213 -68.2(10)
C27 N24 C213 C212 94.9(9)
C28 N24 C213 C212 -77.8(8)
C211 C212 C213 N24 51.0(10)
S4 Ag2 S3 C37 163.2(2)
N42 Ag2 S3 C37 -32.4(3)
N32 Ag2 S3 C37 -20.3(3)
S3 Ag2 S4 C47 147.6(2)
N42 Ag2 S4 C47 -21.1(3)
N32 Ag2 S4 C47 -27.6(3)
S4 Ag2 N32 C36 -14.4(6)
S3 Ag2 N32 C36 168.1(5)
N42 Ag2 N32 C36 -21.4(4)
S4 Ag2 N32 N33 -154.0(3)
S3 Ag2 N32 N33 28.5(4)
N42 Ag2 N32 N33 -160.9(5)
C36 N32 N33 C37 -165.9(6)
Ag2 N32 N33 C37 -29.2(7)
S4 Ag2 N42 C46 -179.3(5)
S3 Ag2 N42 C46 8.7(6)
N32 Ag2 N42 C46 -4.2(5)
S4 Ag2 N42 N43 30.2(4)
S3 Ag2 N42 N43 -141.8(4)
N32 Ag2 N42 N43 -154.7(5)
C46 N42 N43 C47 -177.4(6)
Ag2 N42 N43 C47 -26.9(6)
C35 N31 C31 C32 0.3(11)
N31 C31 C32 C33 -0.4(12)
C31 C32 C33 C34 -0.5(11)
C32 C33 C34 C35 1.4(11)
C31 N31 C35 C34 0.7(10)
C31 N31 C35 C36 175.5(6)
C33 C34 C35 N31 -1.5(10)
C33 C34 C35 C36 -176.1(6)
N33 N32 C36 C35 2.6(10)
Ag2 N32 C36 C35 -132.7(6)
N33 N32 C36 C46 177.0(6)
Ag2 N32 C36 C46 41.7(6)
N31 C35 C36 N32 -11.7(10)
C34 C35 C36 N32 163.1(7)
N31 C35 C36 C46 174.2(6)
C34 C35 C36 C46 -11.0(9)
C313 N34 C37 N33 -179.6(6)
C38 N34 C37 N33 10.9(9)
C313 N34 C37 S3 -0.2(9)
C38 N34 C37 S3 -169.7(5)
N32 N33 C37 N34 -170.9(6)
N32 N33 C37 S3 9.7(9)
Ag2 S3 C37 N34 -163.0(5)
Ag2 S3 C37 N33 16.4(6)
C37 N34 C38 C39 75.6(8)
C313 N34 C38 C39 -94.6(7)
N34 C38 C39 C310 35.4(9)
C45 N41 C41 C42 1.0(11)
N41 C41 C42 C43 -0.9(12)
C41 C42 C43 C44 1.3(11)
C42 C43 C44 C45 -1.8(10)
C41 N41 C45 C44 -1.5(10)
C41 N41 C45 C46 178.8(6)
C43 C44 C45 N41 1.9(10)
C43 C44 C45 C46 -178.3(6)
N43 N42 C46 C45 0.9(10)
Ag2 N42 C46 C45 -148.0(6)
N43 N42 C46 C36 174.7(5)
Ag2 N42 C46 C36 25.8(7)
N41 C45 C46 N42 156.8(7)
C44 C45 C46 N42 -22.9(11)
N41 C45 C46 C36 -16.8(9)
C44 C45 C46 C36 163.4(6)
N32 C36 C46 N42 -45.9(8)
C35 C36 C46 N42 128.9(6)
N32 C36 C46 C45 128.6(6)
C35 C36 C46 C45 -56.6(8)
N42 N43 C47 N44 -177.1(6)
N42 N43 C47 S4 3.9(9)
C413 N44 C47 N43 -172.4(6)
C48 N44 C47 N43 1.7(9)
C413 N44 C47 S4 6.7(9)
C48 N44 C47 S4 -179.2(5)
Ag2 S4 C47 N43 20.6(6)
Ag2 S4 C47 N44 -158.5(5)
C47 N44 C48 C49 -85.2(10)
C413 N44 C48 C49 89.3(10)
N44 C48 C49 C410 -63.9(14)
C38 C39 C310 C311 42.5(9)
C39 C310 C311 C312 -88.1(8)
C310 C311 C312 C313 67.2(8)
C37 N34 C313 C312 -91.4(8)
C38 N34 C313 C312 78.7(7)
C311 C312 C313 N34 -51.5(9)
C48 C49 C410 C411 44.4(17)
C49 C410 C411 C412 -63.6(18)
C410 C411 C412 C413 71.7(19)
C47 N44 C413 C412 123.6(10)
C48 N44 C413 C412 -50.6(10)
C411 C412 C413 N44 -18.1(17)
