# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Dan Li' _publ_contact_author_email dli@stu.edu.cn _publ_author_name 'Dan Li' data_a _database_code_depnum_ccdc_archive 'CCDC 818400' #TrackingRef '- complex.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety Pr,Ag3,(SCN)6,C11H9N5,H2O _chemical_formula_sum 'C17 H11 Ag3 N11 O Pr S6' _chemical_formula_weight 1042.25 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' Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.2189(5) _cell_length_b 10.2854(5) _cell_length_c 15.9509(8) _cell_angle_alpha 86.1750(10) _cell_angle_beta 89.3030(10) _cell_angle_gamma 63.4580(10) _cell_volume 1496.20(13) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 980 _cell_measurement_theta_min 2.2 _cell_measurement_theta_max 25.1 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.313 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 988 _exptl_absorpt_coefficient_mu 3.986 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4885 _exptl_absorpt_correction_T_max 0.5343 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8776 _diffrn_reflns_av_R_equivalents 0.0124 _diffrn_reflns_av_sigmaI/netI 0.0213 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.28 _diffrn_reflns_theta_max 25.00 _reflns_number_total 5175 _reflns_number_gt 4730 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+0.9098P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5175 _refine_ls_number_parameters 373 _refine_ls_number_restraints 19 _refine_ls_R_factor_all 0.0307 _refine_ls_R_factor_gt 0.0271 _refine_ls_wR_factor_ref 0.0855 _refine_ls_wR_factor_gt 0.0778 _refine_ls_goodness_of_fit_ref 1.166 _refine_ls_restrained_S_all 1.170 _refine_ls_shift/su_max 0.042 _refine_ls_shift/su_mean 0.000 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 Pr1 Pr 0.44973(2) 0.97132(2) 0.229113(14) 0.02837(9) Uani 1 1 d . . . Ag1 Ag 0.87676(4) 0.49326(5) 0.04987(3) 0.05222(13) Uani 1 1 d . . . Ag2 Ag 0.82535(6) 1.27742(5) 0.22477(3) 0.06868(16) Uani 1 1 d . . . Ag3 Ag 0.61794(5) 0.40632(5) 0.08154(3) 0.05267(13) Uani 1 1 d . . . S1 S 0.92994(13) 0.47019(13) 0.20767(8) 0.0421(3) Uani 1 1 d . . . S2 S 0.61810(12) 0.61430(13) -0.01784(7) 0.0356(3) Uani 1 1 d . . . S3 S 0.82679(14) 1.13961(14) 0.08809(9) 0.0439(3) Uani 1 1 d . . . S4 S 0.06376(13) 1.26878(13) -0.01594(7) 0.0399(3) Uani 1 1 d . . . S5 S 0.52994(14) 1.44714(13) 0.23952(8) 0.0435(3) Uani 1 1 d . . . S6 S -0.05274(16) 1.14358(19) 0.36316(10) 0.0604(4) Uani 1 1 d . . . O1 O 0.1240(16) 0.5114(15) 0.4472(10) 0.072(4) Uani 0.305(4) 1 d PU A 1 O2 O 0.0333(17) 0.5028(17) 0.4861(10) 0.049(6) Uani 0.255(12) 1 d PU . 2 O3 O -0.0642(17) 0.4984(14) 0.4304(8) 0.110(5) Uani 0.440(12) 1 d PU B 3 N1 N 0.2858(4) 0.8369(4) 0.2281(2) 0.0405(9) Uani 1 1 d . . . N2 N 0.2579(4) 0.7764(4) 0.3005(2) 0.0391(9) Uani 1 1 d . . . N3 N 0.4317(4) 0.8176(4) 0.3698(2) 0.0338(8) Uani 1 1 d . . . N4 N 0.6090(4) 0.8636(4) 0.4324(2) 0.0402(9) Uani 1 1 d . . . N5 N 0.6137(5) 0.9378(5) 0.3598(3) 0.0438(10) Uani 1 1 d . . . N6 N 0.6664(5) 0.7133(4) 0.2409(3) 0.0464(10) Uani 1 1 d . . . N7 N 0.4907(5) 0.8445(5) 0.0885(3) 0.0474(10) Uani 1 1 d . . . N8 N 0.6610(5) 1.0038(5) 0.1574(3) 0.0498(11) Uani 1 1 d . . . N9 N 0.2523(5) 1.1348(5) 0.1235(3) 0.0498(11) Uani 1 1 d . . . N10 N 0.4402(5) 1.2248(5) 0.2530(3) 0.0472(10) Uani 1 1 d . . . N11 N 0.2231(4) 1.1129(4) 0.3164(3) 0.0435(10) Uani 1 1 d . . . C1 C 0.1956(6) 0.8325(6) 0.1717(4) 0.0538(14) Uani 1 1 d . . . H1 H 0.1898 0.8680 0.1160 0.065 Uiso 1 1 calc R . . C2 C 0.1097(8) 0.7685(8) 0.2048(4) 0.0716(19) Uani 1 1 d . . . H2 H 0.0382 0.7540 0.1771 0.086 Uiso 1 1 calc R . . C3 C 0.1541(7) 0.7320(7) 0.2866(4) 0.0638(16) Uani 1 1 d . . . H3 H 0.1194 0.6849 0.3261 0.077 Uiso 1 1 calc R . . C4 C 0.3363(5) 0.7618(5) 0.3747(3) 0.0404(11) Uani 1 1 d . . . C5 C 0.3125(6) 0.6941(6) 0.4470(4) 0.0541(14) Uani 1 1 d . . . H5 H 0.2433 0.6584 0.4479 0.065 Uiso 1 1 calc R . . C6 C 0.3955(7) 0.6811(7) 0.5183(4) 0.0597(15) Uani 1 1 d . . . H6 H 0.3828 0.6358 0.5681 0.072 Uiso 1 1 calc R . . C7 C 0.4963(6) 0.7355(6) 0.5148(3) 0.0541(14) Uani 1 1 d . . . H7 H 0.5539 0.7269 0.5615 0.065 Uiso 1 1 calc R . . C8 C 0.5092(5) 0.8031(5) 0.4399(3) 0.0375(10) Uani 1 1 d . . . C9 C 0.7121(7) 0.8540(6) 0.4875(4) 0.0595(16) Uani 1 1 d . . . H9 H 0.7275 0.8101 0.5417 0.071 Uiso 1 1 calc R . . C10 C 0.7884(7) 0.9178(7) 0.4513(4) 0.0629(17) Uani 1 1 d . . . H10 H 0.8680 0.9257 0.4736 0.075 Uiso 1 1 calc R . . C11 C 0.7216(6) 0.9704(6) 0.3718(4) 0.0545(14) Uani 1 1 d . . . H11 H 0.7506 1.0225 0.3323 0.065 Uiso 1 1 calc R . . C12 C 0.7733(6) 0.6139(5) 0.2269(3) 0.0383(11) Uani 1 1 d . . . C13 C 0.5417(5) 0.7506(5) 0.0453(3) 0.0345(10) Uani 1 1 d . . . C14 C 0.7278(5) 1.0600(5) 0.1290(3) 0.0377(10) Uani 1 1 d . . . C15 C 0.1744(5) 1.1912(5) 0.0668(3) 0.0353(10) Uani 1 1 d . . . C16 C 0.4765(5) 1.3157(5) 0.2473(3) 0.0369(10) Uani 1 1 d . . . C17 C 0.1091(5) 1.1267(5) 0.3345(3) 0.0372(10) Uani 1 1 d . . . 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 Pr1 0.02926(15) 0.02846(14) 0.02787(14) 0.00098(9) -0.00181(10) -0.01365(11) Ag1 0.0398(2) 0.0538(3) 0.0493(3) 0.00130(19) 0.00180(18) -0.00930(19) Ag2 0.0674(3) 0.0607(3) 0.0837(4) 0.0139(2) -0.0358(3) -0.0354(3) Ag3 0.0586(3) 0.0497(2) 0.0553(3) 0.01021(19) -0.0142(2) -0.0307(2) S1 0.0379(7) 0.0384(6) 0.0432(7) 0.0019(5) -0.0030(5) -0.0115(5) S2 0.0341(6) 0.0389(6) 0.0344(6) -0.0035(5) -0.0022(5) -0.0166(5) S3 0.0399(7) 0.0396(7) 0.0557(8) -0.0039(6) 0.0095(6) -0.0209(6) S4 0.0409(6) 0.0391(6) 0.0350(6) -0.0014(5) -0.0071(5) -0.0137(5) S5 0.0495(7) 0.0365(6) 0.0488(7) -0.0085(5) 0.0031(6) -0.0226(6) S6 0.0420(8) 0.0837(11) 0.0585(9) 0.0164(8) -0.0054(6) -0.0336(8) O1 0.071(7) 0.066(7) 0.094(8) 0.006(6) 0.022(6) -0.046(6) O2 0.059(10) 0.036(7) 0.057(10) 0.004(6) 0.006(6) -0.027(6) O3 0.142(9) 0.085(7) 0.091(8) -0.031(6) -0.036(6) -0.035(6) N1 0.046(2) 0.047(2) 0.036(2) 0.0032(18) -0.0051(18) -0.028(2) N2 0.038(2) 0.044(2) 0.041(2) 0.0032(18) 0.0011(17) -0.0238(19) N3 0.034(2) 0.032(2) 0.031(2) 0.0011(15) -0.0008(16) -0.0116(16) N4 0.044(2) 0.040(2) 0.033(2) -0.0001(17) -0.0092(17) -0.0153(19) N5 0.050(3) 0.048(2) 0.038(2) 0.0001(19) -0.0084(19) -0.027(2) N6 0.050(3) 0.037(2) 0.042(2) 0.0011(18) -0.001(2) -0.010(2) N7 0.048(3) 0.048(3) 0.043(2) -0.007(2) -0.003(2) -0.018(2) N8 0.051(3) 0.048(3) 0.059(3) -0.010(2) 0.016(2) -0.030(2) N9 0.050(3) 0.045(2) 0.046(3) 0.011(2) -0.011(2) -0.015(2) N10 0.051(3) 0.037(2) 0.056(3) -0.0052(19) 0.006(2) -0.021(2) N11 0.033(2) 0.044(2) 0.044(2) -0.0013(18) 0.0038(18) -0.0083(18) C1 0.062(4) 0.067(4) 0.046(3) 0.000(3) -0.013(3) -0.041(3) C2 0.081(5) 0.099(5) 0.065(4) 0.004(4) -0.015(3) -0.068(4) C3 0.066(4) 0.082(4) 0.065(4) 0.007(3) -0.003(3) -0.054(4) C4 0.044(3) 0.038(3) 0.037(3) 0.004(2) 0.005(2) -0.017(2) C5 0.052(3) 0.059(3) 0.056(3) 0.012(3) 0.004(3) -0.031(3) C6 0.064(4) 0.069(4) 0.037(3) 0.013(3) 0.008(3) -0.024(3) C7 0.052(3) 0.068(4) 0.030(3) 0.003(2) -0.003(2) -0.016(3) C8 0.037(3) 0.034(2) 0.032(2) -0.0018(19) -0.0019(19) -0.007(2) C9 0.076(4) 0.053(3) 0.049(3) 0.007(3) -0.033(3) -0.028(3) C10 0.069(4) 0.059(4) 0.070(4) 0.008(3) -0.035(3) -0.038(3) C11 0.058(3) 0.061(3) 0.057(3) 0.003(3) -0.017(3) -0.039(3) C12 0.044(3) 0.039(3) 0.032(2) 0.006(2) -0.008(2) -0.020(2) C13 0.031(2) 0.038(3) 0.032(2) 0.002(2) -0.0050(19) -0.014(2) C14 0.036(3) 0.034(2) 0.040(3) -0.010(2) 0.008(2) -0.013(2) C15 0.037(2) 0.031(2) 0.038(3) 0.000(2) 0.005(2) -0.016(2) C16 0.033(2) 0.034(2) 0.038(3) -0.0031(19) 0.0004(19) -0.009(2) C17 0.041(3) 0.036(2) 0.030(2) 0.0020(19) -0.007(2) -0.013(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pr1 N9 2.532(4) . ? Pr1 N11 2.569(4) . ? Pr1 N8 2.572(4) . ? Pr1 N6 2.583(4) . ? Pr1 N5 2.597(4) . ? Pr1 N1 2.606(4) . ? Pr1 N7 2.605(4) . ? Pr1 N10 2.619(4) . ? Pr1 N3 2.711(4) . ? Ag1 S4 2.5330(13) 1_645 ? Ag1 S1 2.5544(13) . ? Ag1 S2 2.5792(12) . ? Ag1 S4 2.7924(13) 2_675 ? Ag1 Ag1 3.0133(8) 2_765 ? Ag1 Ag3 3.1734(6) . ? Ag2 S6 2.5394(16) 1_655 ? Ag2 S1 2.6386(13) 1_565 ? Ag2 S3 2.6749(14) . ? Ag2 S5 2.7465(14) . ? Ag2 Ag3 2.9447(6) 1_565 ? Ag3 S2 2.5767(12) . ? Ag3 S3 2.6127(13) 1_545 ? Ag3 S5 2.6614(14) 1_545 ? Ag3 S2 2.7279(12) 2_665 ? Ag3 Ag2 2.9447(6) 1_545 ? S1 C12 1.666(5) . ? S1 Ag2 2.6386(13) 1_545 ? S2 C13 1.667(5) . ? S2 Ag3 2.7279(12) 2_665 ? S3 C14 1.665(5) . ? S3 Ag3 2.6127(13) 1_565 ? S4 C15 1.658(5) . ? S4 Ag1 2.5330(13) 1_465 ? S4 Ag1 2.7924(13) 2_675 ? S5 C16 1.666(5) . ? S5 Ag3 2.6613(14) 1_565 ? S6 C17 1.646(5) . ? S6 Ag2 2.5394(16) 1_455 ? O2 O2 0.83(3) 2_566 ? N1 C1 1.313(6) . ? N1 N2 1.363(5) . ? N2 C3 1.353(7) . ? N2 C4 1.399(6) . ? N3 C4 1.333(6) . ? N3 C8 1.340(6) . ? N4 C9 1.346(7) . ? N4 N5 1.357(6) . ? N4 C8 1.412(6) . ? N5 C11 1.308(6) . ? N6 C12 1.146(6) . ? N7 C13 1.145(6) . ? N8 C14 1.147(6) . ? N9 C15 1.150(6) . ? N10 C16 1.148(6) . ? N11 C17 1.144(6) . ? C1 C2 1.393(8) . ? C2 C3 1.360(9) . ? C4 C5 1.383(7) . ? C5 C6 1.390(8) . ? C6 C7 1.374(8) . ? C7 C8 1.377(7) . ? C9 C10 1.330(9) . ? C10 C11 1.402(8) . ? 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 _geom_angle_publ_flag N9 Pr1 N11 74.58(14) . . ? N9 Pr1 N8 96.41(15) . . ? N11 Pr1 N8 139.96(14) . . ? N9 Pr1 N6 138.80(14) . . ? N11 Pr1 N6 135.59(13) . . ? N8 Pr1 N6 75.80(14) . . ? N9 Pr1 N5 150.38(14) . . ? N11 Pr1 N5 89.11(14) . . ? N8 Pr1 N5 80.18(14) . . ? N6 Pr1 N5 69.26(14) . . ? N9 Pr1 N1 79.00(14) . . ? N11 Pr1 N1 72.38(13) . . ? N8 Pr1 N1 145.37(13) . . ? N6 Pr1 N1 85.26(14) . . ? N5 Pr1 N1 119.94(12) . . ? N9 Pr1 N7 70.77(14) . . ? N11 Pr1 N7 133.86(14) . . ? N8 Pr1 N7 74.20(14) . . ? N6 Pr1 N7 68.17(13) . . ? N5 Pr1 N7 134.34(14) . . ? N1 Pr1 N7 71.89(13) . . ? N9 Pr1 N10 79.07(14) . . ? N11 Pr1 N10 72.18(13) . . ? N8 Pr1 N10 67.80(13) . . ? N6 Pr1 N10 130.50(14) . . ? N5 Pr1 N10 72.38(14) . . ? N1 Pr1 N10 142.10(13) . . ? N7 Pr1 N10 127.70(14) . . ? N9 Pr1 N3 129.91(13) . . ? N11 Pr1 N3 66.58(12) . . ? N8 Pr1 N3 133.68(13) . . ? N6 Pr1 N3 69.02(12) . . ? N5 Pr1 N3 59.93(12) . . ? N1 Pr1 N3 60.26(12) . . ? N7 Pr1 N3 116.74(12) . . ? N10 Pr1 N3 115.43(12) . . ? S4 Ag1 S1 109.30(4) 1_645 . ? S4 Ag1 S2 116.49(4) 1_645 . ? S1 Ag1 S2 124.48(4) . . ? S4 Ag1 S4 111.28(3) 1_645 2_675 ? S1 Ag1 S4 95.21(4) . 2_675 ? S2 Ag1 S4 95.90(4) . 2_675 ? S4 Ag1 Ag1 59.71(3) 1_645 2_765 ? S1 Ag1 Ag1 111.23(4) . 2_765 ? S2 Ag1 Ag1 118.04(3) . 2_765 ? S4 Ag1 Ag1 51.56(3) 2_675 2_765 ? S4 Ag1 Ag3 100.93(3) 1_645 . ? S1 Ag1 Ag3 90.89(3) . . ? S2 Ag1 Ag3 51.98(3) . . ? S4 Ag1 Ag3 142.91(3) 2_675 . ? Ag1 Ag1 Ag3 153.98(3) 2_765 . ? S6 Ag2 S1 100.42(5) 1_655 1_565 ? S6 Ag2 S3 122.82(5) 1_655 . ? S1 Ag2 S3 116.55(4) 1_565 . ? S6 Ag2 S5 112.40(5) 1_655 . ? S1 Ag2 S5 103.23(4) 1_565 . ? S3 Ag2 S5 100.22(4) . . ? S6 Ag2 Ag3 163.05(4) 1_655 1_565 ? S1 Ag2 Ag3 94.48(3) 1_565 1_565 ? S3 Ag2 Ag3 55.16(3) . 1_565 ? S5 Ag2 Ag3 55.63(3) . 1_565 ? S2 Ag3 S3 123.63(4) . 1_545 ? S2 Ag3 S5 121.91(4) . 1_545 ? S3 Ag3 S5 104.14(4) 1_545 1_545 ? S2 Ag3 S2 100.07(3) . 2_665 ? S3 Ag3 S2 104.32(4) 1_545 2_665 ? S5 Ag3 S2 97.72(4) 1_545 2_665 ? S2 Ag3 Ag2 121.85(3) . 1_545 ? S3 Ag3 Ag2 57.17(3) 1_545 1_545 ? S5 Ag3 Ag2 58.41(3) 1_545 1_545 ? S2 Ag3 Ag2 137.90(3) 2_665 1_545 ? S2 Ag3 Ag1 52.05(3) . . ? S3 Ag3 Ag1 84.20(3) 1_545 . ? S5 Ag3 Ag1 110.20(3) 1_545 . ? S2 Ag3 Ag1 148.00(3) 2_665 . ? Ag2 Ag3 Ag1 72.645(16) 1_545 . ? C12 S1 Ag1 93.75(16) . . ? C12 S1 Ag2 95.85(17) . 1_545 ? Ag1 S1 Ag2 88.64(4) . 1_545 ? C13 S2 Ag3 98.95(16) . . ? C13 S2 Ag1 97.91(15) . . ? Ag3 S2 Ag1 75.98(3) . . ? C13 S2 Ag3 102.76(16) . 2_665 ? Ag3 S2 Ag3 79.93(3) . 2_665 ? Ag1 S2 Ag3 150.33(5) . 2_665 ? C14 S3 Ag3 96.66(16) . 1_565 ? C14 S3 Ag2 95.70(16) . . ? Ag3 S3 Ag2 67.67(3) 1_565 . ? C15 S4 Ag1 98.74(16) . 1_465 ? C15 S4 Ag1 98.88(16) . 2_675 ? Ag1 S4 Ag1 68.72(3) 1_465 2_675 ? C16 S5 Ag3 95.66(17) . 1_565 ? C16 S5 Ag2 98.85(17) . . ? Ag3 S5 Ag2 65.96(3) 1_565 . ? C17 S6 Ag2 93.14(16) . 1_455 ? C1 N1 N2 104.9(4) . . ? C1 N1 Pr1 132.9(3) . . ? N2 N1 Pr1 121.1(3) . . ? C3 N2 N1 110.4(4) . . ? C3 N2 C4 128.8(4) . . ? N1 N2 C4 120.7(4) . . ? C4 N3 C8 116.4(4) . . ? C4 N3 Pr1 121.3(3) . . ? C8 N3 Pr1 122.1(3) . . ? C9 N4 N5 110.7(4) . . ? C9 N4 C8 129.3(5) . . ? N5 N4 C8 119.9(4) . . ? C11 N5 N4 104.3(4) . . ? C11 N5 Pr1 132.4(4) . . ? N4 N5 Pr1 123.1(3) . . ? C12 N6 Pr1 161.4(4) . . ? C13 N7 Pr1 156.2(4) . . ? C14 N8 Pr1 159.8(4) . . ? C15 N9 Pr1 168.8(4) . . ? C16 N10 Pr1 157.1(4) . . ? C17 N11 Pr1 145.2(4) . . ? N1 C1 C2 112.3(5) . . ? C3 C2 C1 104.3(5) . . ? N2 C3 C2 107.9(5) . . ? N3 C4 C5 124.0(5) . . ? N3 C4 N2 115.5(4) . . ? C5 C4 N2 120.5(5) . . ? C4 C5 C6 117.7(5) . . ? C7 C6 C5 119.6(5) . . ? C6 C7 C8 117.8(5) . . ? N3 C8 C7 124.5(5) . . ? N3 C8 N4 114.8(4) . . ? C7 C8 N4 120.7(4) . . ? C10 C9 N4 108.5(5) . . ? C9 C10 C11 104.3(5) . . ? N5 C11 C10 112.1(5) . . ? N6 C12 S1 179.2(5) . . ? N7 C13 S2 179.2(4) . . ? N8 C14 S3 179.2(5) . . ? N9 C15 S4 178.7(4) . . ? N10 C16 S5 179.6(5) . . ? N11 C17 S6 178.3(5) . . ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 1.193 _refine_diff_density_min -1.051 _refine_diff_density_rms 0.210 data_02 _database_code_depnum_ccdc_archive 'CCDC 818401' #TrackingRef '- complex.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Pr Ag3 (NCS)6 (C11H9N5)' _chemical_formula_sum 'C17 H9 Ag3 N11 Pr S6' _chemical_formula_weight 1024.23 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' 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' Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.831 _cell_length_b 16.177 _cell_length_c 15.046 _cell_angle_alpha 90.00 _cell_angle_beta 103.27 _cell_angle_gamma 90.00 _cell_volume 2802.8 _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1024 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 26.1 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.427 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1936 _exptl_absorpt_coefficient_mu 4.251 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4044 _exptl_absorpt_correction_T_max 0.4989 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17106 _diffrn_reflns_av_R_equivalents 0.0257 _diffrn_reflns_av_sigmaI/netI 0.0326 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.88 _diffrn_reflns_theta_max 27.88 _reflns_number_total 6320 _reflns_number_gt 5277 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+7.6388P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6320 _refine_ls_number_parameters 343 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0484 _refine_ls_R_factor_gt 0.0385 _refine_ls_wR_factor_ref 0.0926 _refine_ls_wR_factor_gt 0.0871 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.036 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 Pr1 Pr 0.04031(2) 0.164411(15) 0.780459(17) 0.02635(8) Uani 1 1 d . . . Ag1 Ag -0.02843(4) 0.33674(4) 1.17245(4) 0.06021(15) Uani 1 1 d . . . Ag2 Ag -0.14118(6) 0.51271(5) 1.04798(4) 0.0835(2) Uani 1 1 d . . . Ag3 Ag -0.27296(6) 0.34848(3) 0.90715(4) 0.07009(18) Uani 1 1 d . . . S1 S -0.09049(11) 0.48395(8) 1.21759(9) 0.0390(3) Uani 1 1 d . . . S2 S -0.19432(11) 0.26144(9) 1.06157(10) 0.0429(3) Uani 1 1 d . . . S3 S 0.09859(18) 0.37520(12) 1.05483(10) 0.0658(5) Uani 1 1 d . . . S5 S -0.35564(11) 0.46350(8) 0.99143(9) 0.0367(3) Uani 1 1 d . . . S6 S -0.15312(13) 0.43145(9) 0.81917(11) 0.0482(3) Uani 1 1 d . . . N6 N -0.3113(4) 0.4368(3) 1.2397(3) 0.0430(11) Uani 1 1 d . . . N7 N -0.3876(4) 0.2826(3) 1.1381(3) 0.0407(10) Uani 1 1 d . . . N8 N 0.0335(4) 0.2430(3) 0.9317(3) 0.0441(11) Uani 1 1 d . . . N1 N 0.0144(4) 0.0255(3) 0.8549(3) 0.0405(10) Uani 1 1 d . . . N2 N 0.0959(4) -0.0083(3) 0.9250(3) 0.0402(10) Uani 1 1 d . . . N3 N 0.2067(4) 0.1097(3) 0.9239(3) 0.0355(9) Uani 1 1 d . . . N4 N 0.3101(4) 0.2294(3) 0.9127(3) 0.0421(10) Uani 1 1 d . . . N5 N 0.2315(4) 0.2485(3) 0.8342(3) 0.0394(10) Uani 1 1 d . . . N10 N -0.0505(4) 0.3049(3) 0.7389(3) 0.0511(12) Uani 1 1 d . . . N11 N -0.4262(4) 0.5815(3) 0.8534(3) 0.0470(11) Uani 1 1 d . . . C12 C -0.2219(4) 0.4561(3) 1.2292(3) 0.0327(10) Uani 1 1 d . . . C13 C -0.3083(4) 0.2750(3) 1.1060(3) 0.0294(10) Uani 1 1 d . . . C14 C 0.0591(5) 0.2979(4) 0.9812(3) 0.0392(12) Uani 1 1 d . . . C1 C -0.0712(6) -0.0297(4) 0.8368(4) 0.0520(14) Uani 1 1 d . . . H1 H -0.1391 -0.0236 0.7918 0.062 Uiso 1 1 calc R . . C2 C -0.0455(6) -0.0980(4) 0.8944(5) 0.0580(16) Uani 1 1 d . . . H2 H -0.0910 -0.1448 0.8947 0.070 Uiso 1 1 calc R . . C3 C 0.0594(6) -0.0820(3) 0.9499(4) 0.0539(16) Uani 1 1 d . . . H3 H 0.0993 -0.1158 0.9967 0.065 Uiso 1 1 calc R . . C4 C 0.1993(5) 0.0352(4) 0.9599(3) 0.0411(12) Uani 1 1 d . . . C5 C 0.2877(6) 0.0010(4) 1.0270(4) 0.0593(17) Uani 1 1 d . . . H5 H 0.2814 -0.0520 1.0494 0.071 Uiso 1 1 calc R . . C6 C 0.3842(6) 0.0485(5) 1.0588(5) 0.071(2) Uani 1 1 d . . . H6 H 0.4432 0.0286 1.1059 0.085 Uiso 1 1 calc R . . C7 C 0.3956(6) 0.1247(5) 1.0225(4) 0.0622(18) Uani 1 1 d . . . H7 H 0.4620 0.1566 1.0425 0.075 Uiso 1 1 calc R . . C8 C 0.3042(4) 0.1521(4) 0.9552(4) 0.0419(13) Uani 1 1 d . . . C9 C 0.3901(5) 0.2914(4) 0.9345(5) 0.0571(17) Uani 1 1 d . . . H9 H 0.4526 0.2923 0.9849 0.069 Uiso 1 1 calc R . . C10 C 0.3634(5) 0.3503(4) 0.8713(5) 0.0553(16) Uani 1 1 d . . . H10 H 0.4024 0.3999 0.8688 0.066 Uiso 1 1 calc R . . C11 C 0.2641(5) 0.3216(3) 0.8094(4) 0.0456(13) Uani 1 1 d . . . H11 H 0.2259 0.3502 0.7575 0.055 Uiso 1 1 calc R . . C16 C -0.0946(4) 0.3570(3) 0.7715(4) 0.0381(12) Uani 1 1 d . . . C17 C -0.3957(4) 0.5326(3) 0.9097(3) 0.0344(11) Uani 1 1 d . . . S4 S -0.38830(12) 0.22220(11) 0.81544(11) 0.0541(4) Uani 1 1 d . . . N9 N -0.1731(4) 0.1574(3) 0.8001(4) 0.0466(11) Uani 1 1 d . . . C15 C -0.2620(4) 0.1828(3) 0.8041(4) 0.0359(11) Uani 1 1 d . . . 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 Pr1 0.02434(13) 0.02840(13) 0.02567(13) -0.00452(10) 0.00443(9) 0.00224(10) Ag1 0.0422(3) 0.0779(4) 0.0595(3) -0.0139(3) 0.0094(2) 0.0042(2) Ag2 0.0793(4) 0.1155(5) 0.0498(3) 0.0257(3) 0.0027(3) -0.0371(4) Ag3 0.0982(4) 0.0495(3) 0.0806(4) 0.0036(3) 0.0577(4) 0.0135(3) S1 0.0336(6) 0.0430(7) 0.0393(7) -0.0025(6) 0.0060(5) -0.0077(5) S2 0.0335(7) 0.0536(8) 0.0414(7) -0.0068(6) 0.0084(5) 0.0077(6) S3 0.0973(13) 0.0706(11) 0.0352(8) -0.0146(8) 0.0271(8) -0.0496(10) S5 0.0432(7) 0.0326(6) 0.0350(6) 0.0065(5) 0.0103(5) 0.0067(5) S6 0.0442(8) 0.0381(7) 0.0685(10) -0.0034(7) 0.0254(7) 0.0012(6) N6 0.042(3) 0.046(3) 0.043(3) 0.003(2) 0.016(2) -0.010(2) N7 0.038(2) 0.049(3) 0.035(2) 0.002(2) 0.0085(19) -0.004(2) N8 0.050(3) 0.047(3) 0.035(2) -0.005(2) 0.009(2) 0.009(2) N1 0.039(2) 0.038(2) 0.043(2) 0.011(2) 0.0050(19) 0.0019(19) N2 0.050(3) 0.036(2) 0.034(2) 0.0031(19) 0.010(2) 0.013(2) N3 0.034(2) 0.043(2) 0.028(2) -0.0051(18) 0.0046(17) 0.0061(19) N4 0.029(2) 0.053(3) 0.040(2) -0.010(2) -0.0031(18) -0.001(2) N5 0.033(2) 0.046(3) 0.036(2) -0.008(2) 0.0008(18) -0.0036(19) N10 0.062(3) 0.042(3) 0.056(3) 0.010(2) 0.028(3) 0.016(2) N11 0.046(3) 0.053(3) 0.041(3) 0.014(2) 0.009(2) 0.012(2) C12 0.037(3) 0.031(2) 0.030(2) 0.000(2) 0.008(2) -0.003(2) C13 0.034(2) 0.027(2) 0.024(2) 0.0021(18) 0.0018(19) -0.0016(19) C14 0.040(3) 0.052(3) 0.028(2) -0.001(2) 0.013(2) -0.003(2) C1 0.056(4) 0.046(3) 0.055(4) -0.002(3) 0.014(3) -0.007(3) C2 0.081(5) 0.034(3) 0.064(4) -0.001(3) 0.027(4) -0.003(3) C3 0.080(5) 0.032(3) 0.052(4) 0.006(3) 0.020(3) 0.016(3) C4 0.041(3) 0.049(3) 0.032(3) 0.001(2) 0.006(2) 0.014(2) C5 0.058(4) 0.068(4) 0.048(4) 0.015(3) 0.004(3) 0.019(3) C6 0.056(4) 0.098(6) 0.046(4) 0.014(4) -0.013(3) 0.020(4) C7 0.050(4) 0.083(5) 0.045(4) -0.006(3) -0.008(3) 0.007(3) C8 0.032(3) 0.056(3) 0.033(3) -0.007(2) -0.001(2) 0.012(2) C9 0.032(3) 0.064(4) 0.068(4) -0.026(4) -0.003(3) -0.009(3) C10 0.042(3) 0.049(4) 0.073(4) -0.020(3) 0.009(3) -0.009(3) C11 0.042(3) 0.039(3) 0.054(3) -0.008(3) 0.008(3) -0.004(2) C16 0.034(3) 0.036(3) 0.045(3) 0.014(2) 0.013(2) 0.005(2) C17 0.032(2) 0.043(3) 0.027(2) 0.000(2) 0.0037(19) 0.004(2) S4 0.0300(7) 0.0689(10) 0.0613(9) -0.0248(8) 0.0060(6) 0.0045(7) N9 0.034(2) 0.047(3) 0.059(3) -0.007(2) 0.012(2) 0.003(2) C15 0.030(3) 0.036(3) 0.040(3) -0.004(2) 0.003(2) -0.005(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pr1 N10 2.531(5) . ? Pr1 N11 2.536(4) 2_446 ? Pr1 N1 2.561(4) . ? Pr1 N6 2.575(4) 4_665 ? Pr1 N5 2.604(4) . ? Pr1 N9 2.611(5) . ? Pr1 N8 2.624(4) . ? Pr1 N7 2.625(4) 4_665 ? Pr1 N3 2.714(4) . ? Ag1 S2 2.5721(15) . ? Ag1 S4 2.5786(16) 4_666 ? Ag1 S1 2.6268(15) . ? Ag1 S3 2.6453(16) . ? Ag2 S3 2.5086(17) 3_567 ? Ag2 S1 2.5269(15) . ? Ag2 S5 2.6086(15) . ? Ag3 S6 2.5350(15) . ? Ag3 S5 2.5684(14) . ? Ag3 S4 2.6599(17) . ? Ag3 S2 2.6933(16) . ? S1 C12 1.666(5) . ? S2 C13 1.652(5) . ? S3 C14 1.665(6) . ? S3 Ag2 2.5086(17) 3_567 ? S5 C17 1.649(5) . ? S6 C16 1.634(6) . ? N6 C12 1.148(6) . ? N6 Pr1 2.575(4) 4_566 ? N7 C13 1.156(6) . ? N7 Pr1 2.625(4) 4_566 ? N8 C14 1.154(7) . ? N1 C1 1.330(7) . ? N1 N2 1.369(6) . ? N2 C3 1.350(7) . ? N2 C4 1.404(7) . ? N3 C4 1.332(7) . ? N3 C8 1.333(7) . ? N4 N5 1.361(6) . ? N4 C9 1.366(7) . ? N4 C8 1.413(7) . ? N5 C11 1.324(7) . ? N10 C16 1.158(7) . ? N11 C17 1.154(6) . ? N11 Pr1 2.536(4) 2_456 ? C1 C2 1.394(9) . ? C2 C3 1.352(10) . ? C4 C5 1.391(8) . ? C5 C6 1.369(10) . ? C6 C7 1.368(11) . ? C7 C8 1.374(8) . ? C9 C10 1.333(10) . ? C10 C11 1.400(8) . ? S4 C15 1.669(5) . ? S4 Ag1 2.5786(16) 4_565 ? N9 C15 1.144(6) . ? 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 _geom_angle_publ_flag N10 Pr1 N11 99.25(17) . 2_446 ? N10 Pr1 N1 144.07(15) . . ? N11 Pr1 N1 77.74(15) 2_446 . ? N10 Pr1 N6 141.82(15) . 4_665 ? N11 Pr1 N6 75.05(15) 2_446 4_665 ? N1 Pr1 N6 72.72(15) . 4_665 ? N10 Pr1 N5 84.07(16) . . ? N11 Pr1 N5 142.09(14) 2_446 . ? N1 Pr1 N5 120.36(14) . . ? N6 Pr1 N5 79.35(15) 4_665 . ? N10 Pr1 N9 72.56(16) . . ? N11 Pr1 N9 73.41(15) 2_446 . ? N1 Pr1 N9 72.32(14) . . ? N6 Pr1 N9 136.80(15) 4_665 . ? N5 Pr1 N9 141.37(14) . . ? N10 Pr1 N8 71.54(15) . . ? N11 Pr1 N8 145.93(15) 2_446 . ? N1 Pr1 N8 90.86(15) . . ? N6 Pr1 N8 132.29(14) 4_665 . ? N5 Pr1 N8 71.05(14) . . ? N9 Pr1 N8 72.54(15) . . ? N10 Pr1 N7 72.78(15) . 4_665 ? N11 Pr1 N7 74.83(15) 2_446 4_665 ? N1 Pr1 N7 137.54(14) . 4_665 ? N6 Pr1 N7 69.29(14) 4_665 4_665 ? N5 Pr1 N7 70.17(14) . 4_665 ? N9 Pr1 N7 127.61(15) . 4_665 ? N8 Pr1 N7 129.05(15) . 4_665 ? N10 Pr1 N3 132.74(15) . . ? N11 Pr1 N3 128.00(14) 2_446 . ? N1 Pr1 N3 60.24(13) . . ? N6 Pr1 N3 64.70(13) 4_665 . ? N5 Pr1 N3 60.26(14) . . ? N9 Pr1 N3 116.07(14) . . ? N8 Pr1 N3 68.25(13) . . ? N7 Pr1 N3 116.31(13) 4_665 . ? S2 Ag1 S4 127.93(6) . 4_666 ? S2 Ag1 S1 112.34(5) . . ? S4 Ag1 S1 106.49(5) 4_666 . ? S2 Ag1 S3 98.26(5) . . ? S4 Ag1 S3 106.85(6) 4_666 . ? S1 Ag1 S3 101.26(6) . . ? S3 Ag2 S1 136.15(5) 3_567 . ? S3 Ag2 S5 109.72(6) 3_567 . ? S1 Ag2 S5 105.12(4) . . ? S6 Ag3 S5 101.32(5) . . ? S6 Ag3 S4 114.68(6) . . ? S5 Ag3 S4 127.18(5) . . ? S6 Ag3 S2 127.12(5) . . ? S5 Ag3 S2 92.76(4) . . ? S4 Ag3 S2 94.62(5) . . ? C12 S1 Ag2 98.34(17) . . ? C12 S1 Ag1 96.03(18) . . ? Ag2 S1 Ag1 85.49(5) . . ? C13 S2 Ag1 104.31(17) . . ? C13 S2 Ag3 97.31(16) . . ? Ag1 S2 Ag3 111.90(6) . . ? C14 S3 Ag2 101.43(19) . 3_567 ? C14 S3 Ag1 98.77(18) . . ? Ag2 S3 Ag1 143.89(10) 3_567 . ? C17 S5 Ag3 101.51(18) . . ? C17 S5 Ag2 97.34(18) . . ? Ag3 S5 Ag2 85.98(5) . . ? C16 S6 Ag3 100.53(18) . . ? C12 N6 Pr1 154.9(4) . 4_566 ? C13 N7 Pr1 145.3(4) . 4_566 ? C14 N8 Pr1 151.2(4) . . ? C1 N1 N2 105.0(4) . . ? C1 N1 Pr1 131.4(4) . . ? N2 N1 Pr1 123.6(3) . . ? C3 N2 N1 110.6(5) . . ? C3 N2 C4 130.2(5) . . ? N1 N2 C4 119.2(4) . . ? C4 N3 C8 117.0(5) . . ? C4 N3 Pr1 121.0(3) . . ? C8 N3 Pr1 121.6(3) . . ? N5 N4 C9 109.8(5) . . ? N5 N4 C8 119.9(4) . . ? C9 N4 C8 130.1(5) . . ? C11 N5 N4 105.2(4) . . ? C11 N5 Pr1 131.9(4) . . ? N4 N5 Pr1 121.5(3) . . ? C16 N10 Pr1 139.1(4) . . ? C17 N11 Pr1 164.8(4) . 2_456 ? N6 C12 S1 178.2(5) . . ? N7 C13 S2 178.3(5) . . ? N8 C14 S3 178.2(5) . . ? N1 C1 C2 111.0(6) . . ? C3 C2 C1 105.7(6) . . ? N2 C3 C2 107.8(5) . . ? N3 C4 C5 123.1(6) . . ? N3 C4 N2 115.7(4) . . ? C5 C4 N2 121.1(5) . . ? C6 C5 C4 117.3(6) . . ? C7 C6 C5 121.1(6) . . ? C6 C7 C8 116.9(6) . . ? N3 C8 C7 124.5(6) . . ? N3 C8 N4 115.1(4) . . ? C7 C8 N4 120.4(6) . . ? C10 C9 N4 108.4(5) . . ? C9 C10 C11 105.2(5) . . ? N5 C11 C10 111.3(6) . . ? N10 C16 S6 178.3(6) . . ? N11 C17 S5 178.2(5) . . ? C15 S4 Ag1 101.10(18) . 4_565 ? C15 S4 Ag3 88.95(18) . . ? Ag1 S4 Ag3 150.68(8) 4_565 . ? C15 N9 Pr1 156.2(4) . . ? N9 C15 S4 176.8(5) . . ? _diffrn_measured_fraction_theta_max 0.946 _diffrn_reflns_theta_full 27.88 _diffrn_measured_fraction_theta_full 0.946 _refine_diff_density_max 1.568 _refine_diff_density_min -1.495 _refine_diff_density_rms 0.131