# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Guo, Peng' _publ_contact_author_name 'Guo, Peng' _publ_contact_author_email pguo@ciac.jl.cn _publ_section_title ; Three 2D Ag I-Framework isomers with helical structures controlled by the chirality of camphor-10-sulfonic acid ; # Attachment '- D.cif' data_D _database_code_depnum_ccdc_archive 'CCDC 793353' #TrackingRef '- D.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point 'not measure' _chemical_formula_moiety 'C17 H22 Ag N O6 S' _chemical_formula_sum 'C17 H22 Ag N O6 S' _chemical_formula_weight 476.29 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' 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' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 6.2517(2) _cell_length_b 11.4326(4) _cell_length_c 24.1372(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1725.16(10) _cell_formula_units_Z 4 _cell_measurement_temperature 165(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour white _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.834 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 968 _exptl_absorpt_coefficient_mu 1.325 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.191 _exptl_absorpt_correction_T_max 0.329 _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 165(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 'Bruker--Nonius KappaCCD area-detector' _diffrn_measurement_method '\w scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9622 _diffrn_reflns_av_R_equivalents 0.0226 _diffrn_reflns_av_sigmaI/netI 0.0278 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.69 _diffrn_reflns_theta_max 26.05 _reflns_number_total 3398 _reflns_number_gt 3284 _reflns_threshold_expression 2\s(I) _computing_data_collection 'SMART (Bruker, 1997)' _computing_cell_refinement 'SAINT (Bruker, 1999)' _computing_data_reduction 'SAINT (Bruker, 1999)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXS97 (Sheldrick, 2008)' _computing_publication_material 'SHELXS97 (Sheldrick, 2008)' _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^)+(0.0269P)^2^+0.0897P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.06(2) _chemical_absolute_configuration rm _refine_ls_number_reflns 3398 _refine_ls_number_parameters 238 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0215 _refine_ls_R_factor_gt 0.0205 _refine_ls_wR_factor_ref 0.0514 _refine_ls_wR_factor_gt 0.0509 _refine_ls_goodness_of_fit_ref 1.076 _refine_ls_restrained_S_all 1.076 _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 C1 C 0.0372(4) -0.4023(2) 0.09275(10) 0.0193(5) Uani 1 1 d . . . C2 C -0.1289(4) -0.3230(2) 0.08573(12) 0.0240(6) Uani 1 1 d . . . H2 H -0.2720 -0.3469 0.0926 0.029 Uiso 1 1 calc R . . C3 C 0.2480(4) -0.3663(2) 0.08302(11) 0.0219(5) Uani 1 1 d . . . H3 H 0.3630 -0.4198 0.0876 0.026 Uiso 1 1 calc R . . C4 C 0.2873(4) -0.2528(2) 0.06676(10) 0.0227(6) Uani 1 1 d . . . H4 H 0.4306 -0.2283 0.0605 0.027 Uiso 1 1 calc R . . C5 C 0.1223(4) -0.1737(2) 0.05930(10) 0.0187(6) Uani 1 1 d . . . C6 C -0.0879(4) -0.2093(2) 0.06877(11) 0.0217(6) Uani 1 1 d . . . H6 H -0.2026 -0.1558 0.0636 0.026 Uiso 1 1 calc R . . C7 C 0.1738(4) -0.0542(2) 0.03980(10) 0.0205(5) Uani 1 1 d . . . C8 C 0.4082(4) 0.1875(2) 0.20954(11) 0.0210(6) Uani 1 1 d . . . H8A H 0.3890 0.2724 0.2160 0.025 Uiso 1 1 calc R . . H8B H 0.2891 0.1585 0.1863 0.025 Uiso 1 1 calc R . . C9 C 0.6301(4) 0.1615(2) 0.18188(10) 0.0161(5) Uani 1 1 d . . . C10 C 0.7891(4) 0.2321(2) 0.21589(10) 0.0205(6) Uani 1 1 d . . . C11 C 0.8019(5) 0.1725(2) 0.27231(11) 0.0239(6) Uani 1 1 d . . . H11A H 0.7545 0.2256 0.3023 0.029 Uiso 1 1 calc R . . H11B H 0.9490 0.1452 0.2803 0.029 Uiso 1 1 calc R . . C12 C 0.6469(4) 0.0690(2) 0.26530(11) 0.0225(6) Uani 1 1 d . . . H12 H 0.6699 0.0033 0.2920 0.027 Uiso 1 1 calc R . . C13 C 0.4203(4) 0.1195(2) 0.26533(11) 0.0236(6) Uani 1 1 d . . . H13A H 0.3985 0.1727 0.2972 0.028 Uiso 1 1 calc R . . H13B H 0.3118 0.0565 0.2667 0.028 Uiso 1 1 calc R . . C14 C 0.6784(4) 0.0354(2) 0.20325(11) 0.0184(5) Uani 1 1 d . . . C15 C 0.5211(5) -0.0563(2) 0.18235(10) 0.0257(6) Uani 1 1 d . . . H15A H 0.5499 -0.0728 0.1432 0.039 Uiso 1 1 calc R . . H15B H 0.3747 -0.0268 0.1864 0.039 Uiso 1 1 calc R . . H15C H 0.5375 -0.1282 0.2040 0.039 Uiso 1 1 calc R . . C16 C 0.9062(4) -0.0054(3) 0.18915(12) 0.0261(6) Uani 1 1 d . . . H16A H 1.0096 0.0525 0.2024 0.039 Uiso 1 1 calc R . . H16B H 0.9203 -0.0141 0.1489 0.039 Uiso 1 1 calc R . . H16C H 0.9339 -0.0808 0.2071 0.039 Uiso 1 1 calc R . . C17 C 0.6525(4) 0.1773(2) 0.11948(10) 0.0183(5) Uani 1 1 d . . . H17A H 0.6196 0.1015 0.1015 0.022 Uiso 1 1 calc R . . H17B H 0.8041 0.1956 0.1113 0.022 Uiso 1 1 calc R . . N1 N -0.0033(4) -0.52058(17) 0.10612(8) 0.0239(5) Uani 1 1 d . . . H1A H -0.1310 -0.5255 0.1249 0.029 Uiso 1 1 calc R . . H1B H 0.1029 -0.5473 0.1292 0.029 Uiso 1 1 calc R . . O1 O 0.0026(3) 0.01096(17) 0.02931(8) 0.0320(4) Uani 1 1 d . . . O2 O 0.3559(3) -0.01979(15) 0.03306(9) 0.0268(4) Uani 1 1 d . . . O3 O 0.5780(3) 0.29117(14) 0.03013(7) 0.0208(4) Uani 1 1 d . . . O4 O 0.5247(3) 0.39666(15) 0.11639(7) 0.0265(4) Uani 1 1 d . . . O5 O 0.2715(3) 0.24666(18) 0.08811(8) 0.0272(4) Uani 1 1 d . . . O6 O 0.8908(3) 0.31607(18) 0.20084(8) 0.0296(5) Uani 1 1 d . . . Ag1 Ag 0.48112(3) 0.138941(16) -0.028540(8) 0.02348(7) Uani 1 1 d . . . S1 S 0.49072(11) 0.28683(5) 0.08794(2) 0.01761(13) Uani 1 1 d . . . H18 H 0.045(5) 0.068(3) 0.0165(12) 0.026 Uiso 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 C1 0.0292(14) 0.0149(11) 0.0138(11) -0.0001(9) 0.0013(11) -0.0012(10) C2 0.0253(14) 0.0209(14) 0.0257(14) 0.0009(12) 0.0035(12) -0.0046(11) C3 0.0236(13) 0.0173(13) 0.0247(14) 0.0005(12) -0.0029(10) 0.0023(11) C4 0.0219(14) 0.0217(14) 0.0243(14) 0.0003(12) 0.0009(11) -0.0039(11) C5 0.0260(14) 0.0163(13) 0.0139(12) -0.0007(10) 0.0006(11) -0.0010(10) C6 0.0236(14) 0.0172(14) 0.0243(15) -0.0011(11) 0.0018(11) 0.0035(10) C7 0.0284(14) 0.0174(12) 0.0156(13) -0.0001(10) 0.0032(11) 0.0003(11) C8 0.0242(14) 0.0210(13) 0.0177(13) 0.0009(11) 0.0039(11) 0.0032(11) C9 0.0208(12) 0.0151(13) 0.0125(12) 0.0016(10) -0.0004(10) 0.0010(10) C10 0.0233(14) 0.0168(13) 0.0215(14) -0.0022(11) -0.0013(11) 0.0019(11) C11 0.0280(14) 0.0263(15) 0.0173(13) -0.0003(11) -0.0040(11) -0.0009(12) C12 0.0287(15) 0.0204(14) 0.0184(13) 0.0070(11) -0.0026(11) -0.0018(12) C13 0.0288(15) 0.0229(14) 0.0190(13) 0.0038(11) 0.0051(11) -0.0013(11) C14 0.0193(13) 0.0153(13) 0.0205(13) 0.0024(10) -0.0019(10) -0.0008(10) C15 0.0309(15) 0.0170(12) 0.0291(13) 0.0018(10) -0.0026(13) -0.0026(13) C16 0.0272(15) 0.0248(15) 0.0263(14) 0.0037(12) -0.0021(12) 0.0083(12) C17 0.0214(13) 0.0166(13) 0.0171(13) 0.0015(10) -0.0008(10) 0.0048(10) N1 0.0334(12) 0.0155(10) 0.0230(10) 0.0029(8) 0.0010(11) -0.0054(11) O1 0.0326(10) 0.0193(9) 0.0440(11) 0.0129(8) 0.0038(13) -0.0006(9) O2 0.0314(10) 0.0187(9) 0.0303(11) 0.0048(9) 0.0033(9) -0.0049(8) O3 0.0294(10) 0.0174(9) 0.0155(8) 0.0029(7) 0.0006(8) -0.0009(7) O4 0.0398(11) 0.0161(8) 0.0237(9) -0.0015(7) -0.0036(9) 0.0063(9) O5 0.0215(10) 0.0365(11) 0.0235(10) 0.0076(10) -0.0022(8) 0.0023(9) O6 0.0344(11) 0.0228(10) 0.0315(11) 0.0022(9) -0.0034(9) -0.0120(9) Ag1 0.02925(11) 0.01833(10) 0.02287(10) -0.00176(7) 0.00255(9) -0.00244(8) S1 0.0221(3) 0.0157(3) 0.0151(3) 0.0019(2) -0.0009(3) 0.0032(3) _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 C1 C2 1.389(4) . ? C1 C3 1.400(3) . ? C1 N1 1.413(3) . ? C2 C6 1.387(4) . ? C2 H2 0.9500 . ? C3 C4 1.378(4) . ? C3 H3 0.9500 . ? C4 C5 1.383(4) . ? C4 H4 0.9500 . ? C5 C6 1.394(4) . ? C5 C7 1.481(4) . ? C6 H6 0.9500 . ? C7 O2 1.216(3) . ? C7 O1 1.328(3) . ? C8 C13 1.557(4) . ? C8 C9 1.568(3) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.521(3) . ? C9 C17 1.523(3) . ? C9 C14 1.560(3) . ? C10 O6 1.207(3) . ? C10 C11 1.525(4) . ? C11 C12 1.539(4) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.530(4) . ? C12 C14 1.559(4) . ? C12 H12 1.0000 . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.523(4) . ? C14 C16 1.537(4) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 S1 1.781(2) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? N1 Ag1 2.3123(19) 3_445 ? N1 H1A 0.9200 . ? N1 H1B 0.9200 . ? O1 H18 0.77(3) . ? O2 Ag1 2.4732(18) . ? O3 S1 1.4988(18) . ? O3 Ag1 2.3240(17) . ? O4 S1 1.4468(18) . ? O5 S1 1.4452(19) . ? Ag1 N1 2.3123(19) 3_545 ? 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 C2 C1 C3 119.4(2) . . ? C2 C1 N1 121.2(2) . . ? C3 C1 N1 119.2(2) . . ? C6 C2 C1 120.7(2) . . ? C6 C2 H2 119.7 . . ? C1 C2 H2 119.7 . . ? C4 C3 C1 119.5(2) . . ? C4 C3 H3 120.2 . . ? C1 C3 H3 120.2 . . ? C3 C4 C5 121.3(2) . . ? C3 C4 H4 119.4 . . ? C5 C4 H4 119.4 . . ? C4 C5 C6 119.4(2) . . ? C4 C5 C7 118.8(2) . . ? C6 C5 C7 121.7(2) . . ? C2 C6 C5 119.7(2) . . ? C2 C6 H6 120.1 . . ? C5 C6 H6 120.1 . . ? O2 C7 O1 123.2(2) . . ? O2 C7 C5 123.0(2) . . ? O1 C7 C5 113.8(2) . . ? C13 C8 C9 103.3(2) . . ? C13 C8 H8A 111.1 . . ? C9 C8 H8A 111.1 . . ? C13 C8 H8B 111.1 . . ? C9 C8 H8B 111.1 . . ? H8A C8 H8B 109.1 . . ? C10 C9 C17 114.2(2) . . ? C10 C9 C14 100.69(19) . . ? C17 C9 C14 114.7(2) . . ? C10 C9 C8 104.33(19) . . ? C17 C9 C8 118.7(2) . . ? C14 C9 C8 101.9(2) . . ? O6 C10 C9 127.2(2) . . ? O6 C10 C11 126.6(2) . . ? C9 C10 C11 106.2(2) . . ? C10 C11 C12 102.3(2) . . ? C10 C11 H11A 111.3 . . ? C12 C11 H11A 111.3 . . ? C10 C11 H11B 111.3 . . ? C12 C11 H11B 111.3 . . ? H11A C11 H11B 109.2 . . ? C13 C12 C11 107.0(2) . . ? C13 C12 C14 102.1(2) . . ? C11 C12 C14 102.4(2) . . ? C13 C12 H12 114.6 . . ? C11 C12 H12 114.6 . . ? C14 C12 H12 114.6 . . ? C12 C13 C8 103.5(2) . . ? C12 C13 H13A 111.1 . . ? C8 C13 H13A 111.1 . . ? C12 C13 H13B 111.1 . . ? C8 C13 H13B 111.1 . . ? H13A C13 H13B 109.0 . . ? C15 C14 C16 108.4(2) . . ? C15 C14 C12 114.0(2) . . ? C16 C14 C12 113.9(2) . . ? C15 C14 C9 113.6(2) . . ? C16 C14 C9 112.8(2) . . ? C12 C14 C9 93.77(19) . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C9 C17 S1 116.98(17) . . ? C9 C17 H17A 108.1 . . ? S1 C17 H17A 108.1 . . ? C9 C17 H17B 108.1 . . ? S1 C17 H17B 108.1 . . ? H17A C17 H17B 107.3 . . ? C1 N1 Ag1 112.50(14) . 3_445 ? C1 N1 H1A 109.1 . . ? Ag1 N1 H1A 109.1 3_445 . ? C1 N1 H1B 109.1 . . ? Ag1 N1 H1B 109.1 3_445 . ? H1A N1 H1B 107.8 . . ? C7 O1 H18 106(2) . . ? C7 O2 Ag1 127.87(17) . . ? S1 O3 Ag1 116.59(9) . . ? N1 Ag1 O3 157.04(7) 3_545 . ? N1 Ag1 O2 94.06(7) 3_545 . ? O3 Ag1 O2 105.40(7) . . ? O5 S1 O4 114.42(12) . . ? O5 S1 O3 110.99(11) . . ? O4 S1 O3 111.08(11) . . ? O5 S1 C17 108.29(12) . . ? O4 S1 C17 108.91(11) . . ? O3 S1 C17 102.39(11) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C3 C1 C2 C6 0.6(4) . . . . ? N1 C1 C2 C6 -175.4(2) . . . . ? C2 C1 C3 C4 0.1(4) . . . . ? N1 C1 C3 C4 176.2(2) . . . . ? C1 C3 C4 C5 -0.7(4) . . . . ? C3 C4 C5 C6 0.4(4) . . . . ? C3 C4 C5 C7 -177.8(2) . . . . ? C1 C2 C6 C5 -0.8(4) . . . . ? C4 C5 C6 C2 0.3(4) . . . . ? C7 C5 C6 C2 178.4(2) . . . . ? C4 C5 C7 O2 -4.4(4) . . . . ? C6 C5 C7 O2 177.4(3) . . . . ? C4 C5 C7 O1 174.3(2) . . . . ? C6 C5 C7 O1 -3.9(4) . . . . ? C13 C8 C9 C10 -72.1(2) . . . . ? C13 C8 C9 C17 159.4(2) . . . . ? C13 C8 C9 C14 32.4(2) . . . . ? C17 C9 C10 O6 18.8(4) . . . . ? C14 C9 C10 O6 142.3(3) . . . . ? C8 C9 C10 O6 -112.4(3) . . . . ? C17 C9 C10 C11 -158.8(2) . . . . ? C14 C9 C10 C11 -35.3(2) . . . . ? C8 C9 C10 C11 70.0(2) . . . . ? O6 C10 C11 C12 -176.9(3) . . . . ? C9 C10 C11 C12 0.7(3) . . . . ? C10 C11 C12 C13 -72.6(3) . . . . ? C10 C11 C12 C14 34.4(2) . . . . ? C11 C12 C13 C8 69.4(3) . . . . ? C14 C12 C13 C8 -37.8(3) . . . . ? C9 C8 C13 C12 3.2(3) . . . . ? C13 C12 C14 C15 -61.7(3) . . . . ? C11 C12 C14 C15 -172.4(2) . . . . ? C13 C12 C14 C16 173.2(2) . . . . ? C11 C12 C14 C16 62.5(3) . . . . ? C13 C12 C14 C9 56.3(2) . . . . ? C11 C12 C14 C9 -54.5(2) . . . . ? C10 C9 C14 C15 172.0(2) . . . . ? C17 C9 C14 C15 -64.8(3) . . . . ? C8 C9 C14 C15 64.8(3) . . . . ? C10 C9 C14 C16 -64.1(3) . . . . ? C17 C9 C14 C16 59.1(3) . . . . ? C8 C9 C14 C16 -171.3(2) . . . . ? C10 C9 C14 C12 53.8(2) . . . . ? C17 C9 C14 C12 177.0(2) . . . . ? C8 C9 C14 C12 -53.5(2) . . . . ? C10 C9 C17 S1 -93.0(2) . . . . ? C14 C9 C17 S1 151.47(18) . . . . ? C8 C9 C17 S1 30.8(3) . . . . ? C2 C1 N1 Ag1 93.9(2) . . . 3_445 ? C3 C1 N1 Ag1 -82.1(3) . . . 3_445 ? O1 C7 O2 Ag1 -23.0(4) . . . . ? C5 C7 O2 Ag1 155.56(18) . . . . ? S1 O3 Ag1 N1 -165.36(15) . . . 3_545 ? S1 O3 Ag1 O2 -18.41(11) . . . . ? C7 O2 Ag1 N1 -83.8(2) . . . 3_545 ? C7 O2 Ag1 O3 108.5(2) . . . . ? Ag1 O3 S1 O5 -39.57(14) . . . . ? Ag1 O3 S1 O4 -168.08(10) . . . . ? Ag1 O3 S1 C17 75.80(13) . . . . ? C9 C17 S1 O5 -71.4(2) . . . . ? C9 C17 S1 O4 53.6(2) . . . . ? C9 C17 S1 O3 171.31(19) . . . . ? 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 N1 H1A O4 0.92 2.34 3.109(3) 141.1 1_445 N1 H1A O6 0.92 2.58 3.025(3) 110.4 1_445 O1 H18 O3 0.77(3) 1.98(3) 2.720(3) 163(3) 3_455 _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.05 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.294 _refine_diff_density_min -0.362 _refine_diff_density_rms 0.089 # Attachment '- DL.cif' data_DL _database_code_depnum_ccdc_archive 'CCDC 793354' #TrackingRef '- DL.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ' C17 H22 Ag N O6 S' _chemical_formula_sum 'C17 H22 Ag N O6 S' _chemical_formula_weight 476.29 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' 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' 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 15.1059(7) _cell_length_b 6.1847(3) _cell_length_c 18.7605(9) _cell_angle_alpha 90.00 _cell_angle_beta 97.0990(10) _cell_angle_gamma 90.00 _cell_volume 1739.27(14) _cell_formula_units_Z 4 _cell_measurement_temperature 165(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour white _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.819 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 968 _exptl_absorpt_coefficient_mu 1.315 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.237 _exptl_absorpt_correction_T_max 0.291 _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 165(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 'Bruker--Nonius KappaCCD area-detector' _diffrn_measurement_method '\w scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9335 _diffrn_reflns_av_R_equivalents 0.0274 _diffrn_reflns_av_sigmaI/netI 0.0325 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_theta_min 1.85 _diffrn_reflns_theta_max 26.11 _reflns_number_total 3452 _reflns_number_gt 2744 _reflns_threshold_expression 2\s(I) _computing_data_collection 'SMART (Bruker, 1997)' _computing_cell_refinement 'SAINT (Bruker, 1999)' _computing_data_reduction 'SAINT (Bruker, 1999)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXS97 (Sheldrick, 2008)' _computing_publication_material 'SHELXS97 (Sheldrick, 2008)' _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^)+(0.0296P)^2^+1.5134P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3452 _refine_ls_number_parameters 238 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0389 _refine_ls_R_factor_gt 0.0280 _refine_ls_wR_factor_ref 0.0714 _refine_ls_wR_factor_gt 0.0664 _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_restrained_S_all 1.042 _refine_ls_shift/su_max 0.002 _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 C1 C 0.68845(18) 0.2370(5) 0.50823(15) 0.0155(6) Uani 1 1 d . . . C2 C 0.67170(19) 0.0263(5) 0.48500(15) 0.0170(6) Uani 1 1 d . . . H2 H 0.7132 -0.0851 0.4998 0.020 Uiso 1 1 calc R . . C3 C 0.59422(19) -0.0212(5) 0.44018(15) 0.0176(6) Uani 1 1 d . . . H3 H 0.5824 -0.1662 0.4253 0.021 Uiso 1 1 calc R . . C4 C 0.53368(19) 0.1403(5) 0.41677(15) 0.0164(6) Uani 1 1 d . . . C5 C 0.55283(19) 0.3535(5) 0.43838(16) 0.0203(7) Uani 1 1 d . . . H5 H 0.5131 0.4668 0.4217 0.024 Uiso 1 1 calc R . . C6 C 0.62960(19) 0.3990(5) 0.48402(16) 0.0188(6) Uani 1 1 d . . . H6 H 0.6420 0.5438 0.4989 0.023 Uiso 1 1 calc R . . C7 C 0.44905(19) 0.0795(5) 0.37365(15) 0.0182(6) Uani 1 1 d . . . C8 C 0.48046(19) 0.5683(5) 0.90061(15) 0.0166(6) Uani 1 1 d . . . C9 C 0.48348(18) 0.4036(4) 0.84084(15) 0.0139(6) Uani 1 1 d . . . C10 C 0.4635(2) 0.1849(5) 0.87749(17) 0.0186(6) Uani 1 1 d . . . H10A H 0.4762 0.0604 0.8472 0.022 Uiso 1 1 calc R . . H10B H 0.4995 0.1708 0.9251 0.022 Uiso 1 1 calc R . . C11 C 0.3625(2) 0.1986(5) 0.88516(17) 0.0198(7) Uani 1 1 d . . . H11A H 0.3283 0.0872 0.8555 0.024 Uiso 1 1 calc R . . H11B H 0.3519 0.1810 0.9359 0.024 Uiso 1 1 calc R . . C12 C 0.33734(19) 0.4275(5) 0.85763(16) 0.0169(6) Uani 1 1 d . . . H12 H 0.2718 0.4517 0.8449 0.020 Uiso 1 1 calc R . . C13 C 0.38289(19) 0.5863(5) 0.91330(16) 0.0181(6) Uani 1 1 d . . . H13A H 0.3601 0.7352 0.9045 0.022 Uiso 1 1 calc R . . H13B H 0.3745 0.5425 0.9628 0.022 Uiso 1 1 calc R . . C14 C 0.39298(18) 0.4521(5) 0.79373(15) 0.0159(6) Uani 1 1 d . . . C15 C 0.3699(2) 0.2905(5) 0.73252(17) 0.0208(7) Uani 1 1 d . . . H15A H 0.3708 0.1435 0.7521 0.031 Uiso 1 1 calc R . . H15B H 0.4138 0.3021 0.6984 0.031 Uiso 1 1 calc R . . H15C H 0.3103 0.3224 0.7079 0.031 Uiso 1 1 calc R . . C16 C 0.3906(2) 0.6782(5) 0.76029(17) 0.0194(7) Uani 1 1 d . . . H16A H 0.4051 0.7862 0.7982 0.029 Uiso 1 1 calc R . . H16B H 0.3308 0.7067 0.7354 0.029 Uiso 1 1 calc R . . H16C H 0.4343 0.6864 0.7259 0.029 Uiso 1 1 calc R . . C17 C 0.56618(18) 0.4191(5) 0.80216(15) 0.0162(6) Uani 1 1 d . . . H17A H 0.5881 0.5699 0.8064 0.019 Uiso 1 1 calc R . . H17B H 0.5478 0.3907 0.7505 0.019 Uiso 1 1 calc R . . N1 N 0.76315(16) 0.2829(4) 0.56025(13) 0.0177(5) Uani 1 1 d . . . H1A H 0.7821 0.4223 0.5542 0.021 Uiso 1 1 calc R . . H1B H 0.8093 0.1910 0.5536 0.021 Uiso 1 1 calc R . . O1 O 0.42754(13) -0.1069(3) 0.35956(11) 0.0211(5) Uani 1 1 d . . . O2 O 0.39778(15) 0.2499(3) 0.35305(13) 0.0250(5) Uani 1 1 d . . . O5 O 0.63343(13) 0.0292(3) 0.80692(11) 0.0199(5) Uani 1 1 d . . . O4 O 0.67849(14) 0.2659(3) 0.90834(11) 0.0188(5) Uani 1 1 d . . . O3 O 0.73000(13) 0.3368(3) 0.79318(10) 0.0171(4) Uani 1 1 d . . . O6 O 0.54258(14) 0.6663(3) 0.93211(11) 0.0214(5) Uani 1 1 d . . . Ag01 Ag 0.726873(15) 0.24242(4) 0.674042(12) 0.01830(8) Uani 1 1 d . . . S1 S 0.65682(5) 0.24572(11) 0.83128(4) 0.01411(15) Uani 1 1 d . . . H18 H 0.350(2) 0.209(5) 0.3351(19) 0.021 Uiso 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 C1 0.0101(14) 0.0258(16) 0.0110(14) 0.0017(12) 0.0024(11) -0.0013(12) C2 0.0158(15) 0.0202(15) 0.0147(15) 0.0023(12) 0.0002(12) 0.0023(12) C3 0.0202(16) 0.0167(15) 0.0154(15) -0.0001(12) 0.0005(12) -0.0015(12) C4 0.0134(15) 0.0221(16) 0.0131(14) 0.0005(13) 0.0000(12) -0.0025(12) C5 0.0155(16) 0.0246(16) 0.0206(16) 0.0028(14) 0.0008(13) 0.0021(13) C6 0.0205(16) 0.0146(14) 0.0199(16) 0.0018(12) -0.0028(13) -0.0020(12) C7 0.0147(15) 0.0281(17) 0.0119(14) -0.0008(13) 0.0022(12) -0.0013(13) C8 0.0206(16) 0.0160(15) 0.0132(14) 0.0046(12) 0.0016(12) -0.0010(12) C9 0.0108(14) 0.0148(14) 0.0156(14) -0.0002(12) -0.0004(11) 0.0002(11) C10 0.0197(16) 0.0174(15) 0.0186(16) 0.0025(12) 0.0021(13) 0.0015(12) C11 0.0154(15) 0.0236(16) 0.0207(16) 0.0035(13) 0.0029(13) -0.0032(12) C12 0.0109(14) 0.0207(15) 0.0196(15) -0.0001(13) 0.0039(12) 0.0008(12) C13 0.0187(16) 0.0183(15) 0.0169(15) 0.0003(12) 0.0010(12) 0.0030(12) C14 0.0127(15) 0.0183(15) 0.0159(15) 0.0011(12) -0.0020(12) 0.0015(12) C15 0.0194(16) 0.0244(17) 0.0177(16) -0.0020(13) -0.0009(13) -0.0010(13) C16 0.0172(16) 0.0219(15) 0.0184(16) 0.0026(13) 0.0005(13) 0.0040(12) C17 0.0153(15) 0.0165(14) 0.0169(15) 0.0027(12) 0.0016(12) 0.0014(12) N1 0.0149(13) 0.0215(14) 0.0159(13) 0.0000(10) -0.0010(10) -0.0003(10) O1 0.0172(11) 0.0249(12) 0.0203(11) -0.0022(9) -0.0015(9) -0.0049(9) O2 0.0152(11) 0.0254(12) 0.0315(13) 0.0023(10) -0.0089(10) -0.0015(10) O5 0.0191(11) 0.0186(11) 0.0214(11) -0.0015(9) 0.0000(9) 0.0020(9) O4 0.0173(11) 0.0270(12) 0.0117(10) -0.0017(9) -0.0009(8) 0.0020(9) O3 0.0132(10) 0.0238(11) 0.0141(11) 0.0008(9) 0.0015(8) -0.0004(9) O6 0.0200(12) 0.0220(11) 0.0209(12) -0.0023(9) -0.0025(9) -0.0039(9) Ag01 0.01755(13) 0.02295(14) 0.01432(13) -0.00127(10) 0.00156(9) -0.00256(10) S1 0.0108(3) 0.0180(4) 0.0131(3) -0.0003(3) -0.0001(3) 0.0015(3) _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 C1 C6 1.378(4) . ? C1 C2 1.387(4) . ? C1 N1 1.426(4) . ? C2 C3 1.386(4) . ? C2 H2 0.9500 . ? C3 C4 1.388(4) . ? C3 H3 0.9500 . ? C4 C5 1.399(4) . ? C4 C7 1.475(4) . ? C5 C6 1.383(4) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 O1 1.218(4) . ? C7 O2 1.336(4) . ? C8 O6 1.208(3) . ? C8 C9 1.520(4) . ? C8 C13 1.526(4) . ? C9 C17 1.523(4) . ? C9 C14 1.562(4) . ? C9 C10 1.564(4) . ? C10 C11 1.552(4) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.538(4) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.534(4) . ? C12 C14 1.554(4) . ? C12 H12 1.0000 . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.530(4) . ? C14 C16 1.531(4) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 S1 1.771(3) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? N1 Ag01 2.282(2) . ? N1 H1A 0.9200 . ? N1 H1B 0.9200 . ? O1 Ag01 2.485(2) 3_656 ? O2 H18 0.80(4) . ? O5 S1 1.445(2) . ? O4 S1 1.448(2) . ? O3 S1 1.498(2) . ? O3 Ag01 2.305(2) . ? Ag01 O1 2.485(2) 3_656 ? 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 C6 C1 C2 119.6(3) . . ? C6 C1 N1 120.3(3) . . ? C2 C1 N1 120.0(3) . . ? C3 C2 C1 119.8(3) . . ? C3 C2 H2 120.1 . . ? C1 C2 H2 120.1 . . ? C2 C3 C4 120.9(3) . . ? C2 C3 H3 119.5 . . ? C4 C3 H3 119.5 . . ? C3 C4 C5 118.8(3) . . ? C3 C4 C7 118.9(3) . . ? C5 C4 C7 122.2(3) . . ? C6 C5 C4 119.9(3) . . ? C6 C5 H5 120.0 . . ? C4 C5 H5 120.0 . . ? C1 C6 C5 120.9(3) . . ? C1 C6 H6 119.5 . . ? C5 C6 H6 119.5 . . ? O1 C7 O2 123.6(3) . . ? O1 C7 C4 123.4(3) . . ? O2 C7 C4 113.0(3) . . ? O6 C8 C9 127.2(3) . . ? O6 C8 C13 126.4(3) . . ? C9 C8 C13 106.4(2) . . ? C8 C9 C17 114.2(2) . . ? C8 C9 C14 100.6(2) . . ? C17 C9 C14 115.5(2) . . ? C8 C9 C10 103.3(2) . . ? C17 C9 C10 118.6(2) . . ? C14 C9 C10 102.2(2) . . ? C11 C10 C9 103.8(2) . . ? C11 C10 H10A 111.0 . . ? C9 C10 H10A 111.0 . . ? C11 C10 H10B 111.0 . . ? C9 C10 H10B 111.0 . . ? H10A C10 H10B 109.0 . . ? C12 C11 C10 103.0(2) . . ? C12 C11 H11A 111.2 . . ? C10 C11 H11A 111.2 . . ? C12 C11 H11B 111.2 . . ? C10 C11 H11B 111.2 . . ? H11A C11 H11B 109.1 . . ? C13 C12 C11 106.8(2) . . ? C13 C12 C14 102.9(2) . . ? C11 C12 C14 102.4(2) . . ? C13 C12 H12 114.5 . . ? C11 C12 H12 114.5 . . ? C14 C12 H12 114.5 . . ? C8 C13 C12 102.0(2) . . ? C8 C13 H13A 111.4 . . ? C12 C13 H13A 111.4 . . ? C8 C13 H13B 111.4 . . ? C12 C13 H13B 111.4 . . ? H13A C13 H13B 109.2 . . ? C15 C14 C16 107.3(2) . . ? C15 C14 C12 114.8(2) . . ? C16 C14 C12 114.7(2) . . ? C15 C14 C9 113.7(2) . . ? C16 C14 C9 112.5(2) . . ? C12 C14 C9 93.6(2) . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C9 C17 S1 117.6(2) . . ? C9 C17 H17A 107.9 . . ? S1 C17 H17A 107.9 . . ? C9 C17 H17B 107.9 . . ? S1 C17 H17B 107.9 . . ? H17A C17 H17B 107.2 . . ? C1 N1 Ag01 110.92(17) . . ? C1 N1 H1A 109.5 . . ? Ag01 N1 H1A 109.5 . . ? C1 N1 H1B 109.5 . . ? Ag01 N1 H1B 109.5 . . ? H1A N1 H1B 108.0 . . ? C7 O1 Ag01 126.24(19) . 3_656 ? C7 O2 H18 110(2) . . ? S1 O3 Ag01 116.07(11) . . ? N1 Ag01 O3 154.26(8) . . ? N1 Ag01 O1 97.24(8) . 3_656 ? O3 Ag01 O1 103.74(7) . 3_656 ? O5 S1 O4 114.35(12) . . ? O5 S1 O3 111.31(12) . . ? O4 S1 O3 110.78(12) . . ? O5 S1 C17 108.30(13) . . ? O4 S1 C17 109.06(13) . . ? O3 S1 C17 102.30(13) . . ? 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 N1 H1A O4 0.92 2.29 3.150(3) 154.6 2_656 N1 H1B O6 0.92 2.23 3.008(3) 142.5 2_646 O2 H18 O3 0.80(4) 1.91(4) 2.696(3) 170(3) 4_565 _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.11 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 0.569 _refine_diff_density_min -0.547 _refine_diff_density_rms 0.084 # Attachment '- L.cif' data_L _database_code_depnum_ccdc_archive 'CCDC 793355' #TrackingRef '- L.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point 'not measure' _chemical_formula_moiety 'C17 H22 Ag N O6 S' _chemical_formula_sum 'C17 H22 Ag N O6 S' _chemical_formula_weight 476.29 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' 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' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 6.2347(4) _cell_length_b 11.4209(7) _cell_length_c 24.0805(15) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1714.67(19) _cell_formula_units_Z 4 _cell_measurement_temperature 165(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour white _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.845 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 968 _exptl_absorpt_coefficient_mu 1.333 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.182 _exptl_absorpt_correction_T_max 0.298 _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 165(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 'Bruker--Nonius KappaCCD area-detector' _diffrn_measurement_method '\w scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9594 _diffrn_reflns_av_R_equivalents 0.0413 _diffrn_reflns_av_sigmaI/netI 0.0508 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.97 _diffrn_reflns_theta_max 26.15 _reflns_number_total 3412 _reflns_number_gt 3088 _reflns_threshold_expression 2\s(I) _computing_data_collection 'SMART (Bruker, 1997)' _computing_cell_refinement 'SAINT (Bruker, 1999)' _computing_data_reduction 'SAINT (Bruker, 1999)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXS97 (Sheldrick, 2008)' _computing_publication_material 'SHELXS97 (Sheldrick, 2008)' _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^)+(0.0197P)^2^+0.0000P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.01(3) _chemical_absolute_configuration rm _refine_ls_number_reflns 3412 _refine_ls_number_parameters 238 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0360 _refine_ls_R_factor_gt 0.0299 _refine_ls_wR_factor_ref 0.0565 _refine_ls_wR_factor_gt 0.0541 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.022 _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 C1 C 0.5357(6) 0.5979(3) 0.40737(14) 0.0167(8) Uani 1 1 d . . . C2 C 0.3702(6) 0.6768(3) 0.41367(16) 0.0190(9) Uani 1 1 d . . . H2 H 0.2270 0.6533 0.4061 0.023 Uiso 1 1 calc R . . C3 C 0.4117(6) 0.7898(3) 0.43094(16) 0.0167(9) Uani 1 1 d . . . H3 H 0.2964 0.8429 0.4364 0.020 Uiso 1 1 calc R . . C4 C 0.6220(6) 0.8264(3) 0.44039(16) 0.0167(9) Uani 1 1 d . . . C5 C 0.7865(6) 0.7470(3) 0.43374(14) 0.0175(8) Uani 1 1 d . . . H5 H 0.9299 0.7710 0.4408 0.021 Uiso 1 1 calc R . . C6 C 0.7470(5) 0.6337(4) 0.41712(14) 0.0177(8) Uani 1 1 d . . . H6 H 0.8622 0.5802 0.4123 0.021 Uiso 1 1 calc R . . C7 C 0.6728(6) 0.9456(3) 0.46062(15) 0.0177(9) Uani 1 1 d . . . C8 C 0.6506(6) 0.3235(3) 0.61952(15) 0.0166(8) Uani 1 1 d . . . H8A H 0.8027 0.3059 0.6112 0.020 Uiso 1 1 calc R . . H8B H 0.6163 0.3993 0.6016 0.020 Uiso 1 1 calc R . . C9 C 0.6290(5) 0.3391(3) 0.68195(15) 0.0136(8) Uani 1 1 d . . . C10 C 0.7880(6) 0.2690(3) 0.71594(15) 0.0176(9) Uani 1 1 d . . . C11 C 0.8001(6) 0.3284(3) 0.77266(15) 0.0192(9) Uani 1 1 d . . . H11A H 0.9475 0.3555 0.7809 0.023 Uiso 1 1 calc R . . H11B H 0.7517 0.2752 0.8026 0.023 Uiso 1 1 calc R . . C12 C 0.6452(6) 0.4323(3) 0.76543(16) 0.0163(9) Uani 1 1 d . . . H12 H 0.6683 0.4980 0.7922 0.020 Uiso 1 1 calc R . . C13 C 0.4170(6) 0.3815(3) 0.76548(16) 0.0178(9) Uani 1 1 d . . . H13A H 0.3081 0.4445 0.7666 0.021 Uiso 1 1 calc R . . H13B H 0.3948 0.3285 0.7975 0.021 Uiso 1 1 calc R . . C14 C 0.4073(6) 0.3129(3) 0.70934(16) 0.0184(9) Uani 1 1 d . . . H14A H 0.3887 0.2279 0.7159 0.022 Uiso 1 1 calc R . . H14B H 0.2881 0.3414 0.6858 0.022 Uiso 1 1 calc R . . C15 C 0.5200(7) 0.5571(3) 0.68212(14) 0.0205(8) Uani 1 1 d . . . H15A H 0.3731 0.5322 0.6906 0.031 Uiso 1 1 calc R . . H15B H 0.5367 0.5654 0.6418 0.031 Uiso 1 1 calc R . . H15C H 0.5488 0.6324 0.7001 0.031 Uiso 1 1 calc R . . C16 C 0.6776(6) 0.4655(3) 0.70357(16) 0.0163(8) Uani 1 1 d . . . C17 C 0.9041(6) 0.5071(3) 0.68928(15) 0.0200(9) Uani 1 1 d . . . H17A H 1.0089 0.4498 0.7027 0.030 Uiso 1 1 calc R . . H17B H 0.9309 0.5829 0.7070 0.030 Uiso 1 1 calc R . . H17C H 0.9179 0.5153 0.6489 0.030 Uiso 1 1 calc R . . N1 N 0.4949(6) 0.4791(2) 0.39361(11) 0.0197(6) Uani 1 1 d . . . H1A H 0.6016 0.4524 0.3704 0.024 Uiso 1 1 calc R . . H1B H 0.3669 0.4742 0.3747 0.024 Uiso 1 1 calc R . . O1 O 0.5018(4) 1.0110(2) 0.47062(11) 0.0242(5) Uani 1 1 d . . . O2 O 0.8563(4) 0.9803(2) 0.46719(12) 0.0227(6) Uani 1 1 d . . . O3 O 0.5770(4) 0.20899(19) 0.53006(11) 0.0169(5) Uani 1 1 d . . . O4 O 0.5228(4) 0.10356(19) 0.61672(9) 0.0211(6) Uani 1 1 d . . . O5 O 0.2697(4) 0.2534(2) 0.58792(10) 0.0226(6) Uani 1 1 d . . . O6 O 0.8900(4) 0.1847(2) 0.70129(11) 0.0250(7) Uani 1 1 d . . . Ag01 Ag 0.47944(4) 0.36090(2) 0.471290(12) 0.01958(8) Uani 1 1 d . . . S1 S 0.48981(17) 0.21340(7) 0.58799(3) 0.01551(19) Uani 1 1 d . . . H1 H 0.538(6) 1.073(3) 0.4825(15) 0.023 Uiso 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 C1 0.027(2) 0.0126(16) 0.0106(17) 0.0007(14) 0.0014(17) 0.0003(17) C2 0.0184(19) 0.016(2) 0.023(2) -0.0019(18) -0.0022(17) -0.0056(16) C3 0.018(2) 0.013(2) 0.019(2) 0.0032(16) 0.0016(16) 0.0042(15) C4 0.021(2) 0.015(2) 0.014(2) 0.0025(17) 0.0002(16) -0.0039(16) C5 0.0159(19) 0.018(2) 0.019(2) -0.0017(18) -0.0001(16) -0.0031(17) C6 0.0189(18) 0.017(2) 0.018(2) -0.0001(19) 0.0022(15) 0.0054(18) C7 0.024(2) 0.0133(19) 0.016(2) 0.0017(16) 0.0003(17) -0.0025(17) C8 0.0165(19) 0.016(2) 0.018(2) -0.0010(17) 0.0013(15) -0.0045(16) C9 0.0154(17) 0.011(2) 0.014(2) -0.0035(16) -0.0007(14) -0.0006(15) C10 0.019(2) 0.015(2) 0.019(2) 0.0025(18) 0.0016(17) -0.0051(17) C11 0.020(2) 0.019(2) 0.019(2) -0.0010(17) -0.0018(16) 0.0008(17) C12 0.021(2) 0.014(2) 0.014(2) -0.0037(17) -0.0041(16) 0.0003(17) C13 0.021(2) 0.016(2) 0.017(2) -0.0032(17) 0.0038(15) 0.0017(16) C14 0.016(2) 0.017(2) 0.022(2) -0.0014(18) 0.0007(16) -0.0023(16) C15 0.023(2) 0.0138(17) 0.025(2) -0.0024(15) -0.0002(19) 0.002(2) C16 0.018(2) 0.0125(19) 0.019(2) -0.0018(16) -0.0013(16) -0.0002(16) C17 0.019(2) 0.023(2) 0.018(2) -0.0019(18) -0.0001(16) -0.0017(17) N1 0.0244(16) 0.0151(14) 0.0196(16) -0.0027(12) -0.0006(17) -0.0025(18) O1 0.0254(13) 0.0129(11) 0.0344(14) -0.0081(12) -0.0015(19) 0.0005(13) O2 0.0274(15) 0.0148(13) 0.0259(15) -0.0040(13) -0.0016(14) -0.0041(11) O3 0.0234(14) 0.0137(12) 0.0137(13) -0.0017(11) 0.0003(13) 0.0000(10) O4 0.0296(15) 0.0152(12) 0.0184(13) 0.0024(10) -0.0029(13) -0.0035(13) O5 0.0183(14) 0.0304(16) 0.0192(15) -0.0066(14) -0.0036(12) 0.0000(13) O6 0.0280(15) 0.0203(15) 0.0269(17) -0.0008(13) -0.0004(13) 0.0091(13) Ag01 0.02360(14) 0.01539(13) 0.01976(14) 0.00112(12) 0.00182(14) 0.00190(14) S1 0.0182(5) 0.0147(4) 0.0136(4) -0.0012(3) -0.0011(5) -0.0023(5) _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 C1 C2 1.378(5) . ? C1 C6 1.399(5) . ? C1 N1 1.420(4) . ? C2 C3 1.380(5) . ? C2 H2 0.9500 . ? C3 C4 1.395(5) . ? C3 H3 0.9500 . ? C4 C5 1.378(5) . ? C4 C7 1.480(5) . ? C5 C6 1.377(5) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 O2 1.221(4) . ? C7 O1 1.324(4) . ? C8 C9 1.520(5) . ? C8 S1 1.779(3) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.515(5) . ? C9 C14 1.561(5) . ? C9 C16 1.564(5) . ? C10 O6 1.206(4) . ? C10 C11 1.527(5) . ? C11 C12 1.540(5) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.536(5) . ? C12 C16 1.550(5) . ? C12 H12 1.0000 . ? C13 C14 1.564(5) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.525(5) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 C17 1.530(5) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? N1 Ag01 2.309(3) . ? N1 H1A 0.9200 . ? N1 H1B 0.9200 . ? O1 H1 0.80(4) . ? O2 Ag01 2.464(3) 3_566 ? O3 S1 1.498(3) . ? O3 Ag01 2.320(2) . ? O4 S1 1.447(2) . ? O5 S1 1.446(3) . ? Ag01 O2 2.464(3) 3_466 ? 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 C2 C1 C6 119.7(3) . . ? C2 C1 N1 121.1(3) . . ? C6 C1 N1 119.1(4) . . ? C1 C2 C3 120.3(3) . . ? C1 C2 H2 119.9 . . ? C3 C2 H2 119.9 . . ? C2 C3 C4 120.4(3) . . ? C2 C3 H3 119.8 . . ? C4 C3 H3 119.8 . . ? C5 C4 C3 118.9(3) . . ? C5 C4 C7 118.9(3) . . ? C3 C4 C7 122.0(4) . . ? C6 C5 C4 121.2(4) . . ? C6 C5 H5 119.4 . . ? C4 C5 H5 119.4 . . ? C5 C6 C1 119.5(3) . . ? C5 C6 H6 120.3 . . ? C1 C6 H6 120.3 . . ? O2 C7 O1 123.2(3) . . ? O2 C7 C4 122.8(3) . . ? O1 C7 C4 114.0(3) . . ? C9 C8 S1 117.1(2) . . ? C9 C8 H8A 108.0 . . ? S1 C8 H8A 108.0 . . ? C9 C8 H8B 108.0 . . ? S1 C8 H8B 108.0 . . ? H8A C8 H8B 107.3 . . ? C10 C9 C8 114.5(3) . . ? C10 C9 C14 104.5(3) . . ? C8 C9 C14 118.3(3) . . ? C10 C9 C16 100.4(3) . . ? C8 C9 C16 114.8(3) . . ? C14 C9 C16 102.0(3) . . ? O6 C10 C9 127.5(3) . . ? O6 C10 C11 126.1(3) . . ? C9 C10 C11 106.3(3) . . ? C10 C11 C12 102.1(3) . . ? C10 C11 H11A 111.3 . . ? C12 C11 H11A 111.3 . . ? C10 C11 H11B 111.3 . . ? C12 C11 H11B 111.3 . . ? H11A C11 H11B 109.2 . . ? C13 C12 C11 106.9(3) . . ? C13 C12 C16 102.3(3) . . ? C11 C12 C16 102.5(3) . . ? C13 C12 H12 114.6 . . ? C11 C12 H12 114.6 . . ? C16 C12 H12 114.6 . . ? C12 C13 C14 103.0(3) . . ? C12 C13 H13A 111.2 . . ? C14 C13 H13A 111.2 . . ? C12 C13 H13B 111.2 . . ? C14 C13 H13B 111.2 . . ? H13A C13 H13B 109.1 . . ? C9 C14 C13 103.6(3) . . ? C9 C14 H14A 111.0 . . ? C13 C14 H14A 111.0 . . ? C9 C14 H14B 111.0 . . ? C13 C14 H14B 111.0 . . ? H14A C14 H14B 109.0 . . ? C16 C15 H15A 109.5 . . ? C16 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C16 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C15 C16 C17 107.8(3) . . ? C15 C16 C12 114.2(3) . . ? C17 C16 C12 114.4(3) . . ? C15 C16 C9 113.3(3) . . ? C17 C16 C9 113.0(3) . . ? C12 C16 C9 93.9(3) . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C1 N1 Ag01 112.15(19) . . ? C1 N1 H1A 109.2 . . ? Ag01 N1 H1A 109.2 . . ? C1 N1 H1B 109.2 . . ? Ag01 N1 H1B 109.2 . . ? H1A N1 H1B 107.9 . . ? C7 O1 H1 110(3) . . ? C7 O2 Ag01 127.5(2) . 3_566 ? S1 O3 Ag01 116.61(12) . . ? N1 Ag01 O3 157.00(10) . . ? N1 Ag01 O2 94.00(9) . 3_466 ? O3 Ag01 O2 105.39(9) . 3_466 ? O5 S1 O4 114.13(17) . . ? O5 S1 O3 110.72(15) . . ? O4 S1 O3 111.38(15) . . ? O5 S1 C8 108.20(17) . . ? O4 S1 C8 109.19(16) . . ? O3 S1 C8 102.52(15) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 C1 C2 C3 -1.7(5) . . . . ? N1 C1 C2 C3 175.3(3) . . . . ? C1 C2 C3 C4 2.2(6) . . . . ? C2 C3 C4 C5 -1.8(6) . . . . ? C2 C3 C4 C7 -178.0(4) . . . . ? C3 C4 C5 C6 1.1(6) . . . . ? C7 C4 C5 C6 177.4(3) . . . . ? C4 C5 C6 C1 -0.7(6) . . . . ? C2 C1 C6 C5 1.0(5) . . . . ? N1 C1 C6 C5 -176.1(3) . . . . ? C5 C4 C7 O2 6.5(6) . . . . ? C3 C4 C7 O2 -177.3(4) . . . . ? C5 C4 C7 O1 -173.8(3) . . . . ? C3 C4 C7 O1 2.4(6) . . . . ? S1 C8 C9 C10 92.7(3) . . . . ? S1 C8 C9 C14 -31.2(4) . . . . ? S1 C8 C9 C16 -151.9(3) . . . . ? C8 C9 C10 O6 -19.2(5) . . . . ? C14 C9 C10 O6 111.8(4) . . . . ? C16 C9 C10 O6 -142.8(4) . . . . ? C8 C9 C10 C11 159.1(3) . . . . ? C14 C9 C10 C11 -69.9(3) . . . . ? C16 C9 C10 C11 35.5(3) . . . . ? O6 C10 C11 C12 177.2(4) . . . . ? C9 C10 C11 C12 -1.2(4) . . . . ? C10 C11 C12 C13 73.0(4) . . . . ? C10 C11 C12 C16 -34.2(3) . . . . ? C11 C12 C13 C14 -69.3(4) . . . . ? C16 C12 C13 C14 38.0(3) . . . . ? C10 C9 C14 C13 72.3(3) . . . . ? C8 C9 C14 C13 -159.0(3) . . . . ? C16 C9 C14 C13 -32.0(3) . . . . ? C12 C13 C14 C9 -3.3(4) . . . . ? C13 C12 C16 C15 61.5(4) . . . . ? C11 C12 C16 C15 172.1(3) . . . . ? C13 C12 C16 C17 -173.7(3) . . . . ? C11 C12 C16 C17 -63.0(4) . . . . ? C13 C12 C16 C9 -56.2(3) . . . . ? C11 C12 C16 C9 54.4(3) . . . . ? C10 C9 C16 C15 -172.5(3) . . . . ? C8 C9 C16 C15 64.2(4) . . . . ? C14 C9 C16 C15 -65.1(4) . . . . ? C10 C9 C16 C17 64.5(4) . . . . ? C8 C9 C16 C17 -58.8(4) . . . . ? C14 C9 C16 C17 171.9(3) . . . . ? C10 C9 C16 C12 -54.1(3) . . . . ? C8 C9 C16 C12 -177.4(3) . . . . ? C14 C9 C16 C12 53.3(3) . . . . ? C2 C1 N1 Ag01 -94.8(3) . . . . ? C6 C1 N1 Ag01 82.2(4) . . . . ? O1 C7 O2 Ag01 23.9(5) . . . 3_566 ? C4 C7 O2 Ag01 -156.5(3) . . . 3_566 ? C1 N1 Ag01 O3 -119.5(3) . . . . ? C1 N1 Ag01 O2 28.2(3) . . . 3_466 ? S1 O3 Ag01 N1 165.2(2) . . . . ? S1 O3 Ag01 O2 18.74(15) . . . 3_466 ? Ag01 O3 S1 O5 39.67(19) . . . . ? Ag01 O3 S1 O4 167.80(14) . . . . ? Ag01 O3 S1 C8 -75.55(17) . . . . ? C9 C8 S1 O5 71.9(3) . . . . ? C9 C8 S1 O4 -52.8(3) . . . . ? C9 C8 S1 O3 -171.0(3) . . . . ? 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 N1 H1B O4 0.92 2.33 3.101(5) 141.1 3_456 N1 H1B O6 0.92 2.58 3.025(4) 110.2 3_456 O1 H1 O3 0.80(4) 1.94(4) 2.716(3) 163(4) 1_565 _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.15 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.434 _refine_diff_density_min -0.498 _refine_diff_density_rms 0.079