# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 1999 # CCDC Number: 186/1589 data_global _audit_creation_method 'manual editing of form.cif' # PROCESSING SUMMARY (IUCr Office Use Only) _journal_data_validation_number ? _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _iucr_compatibility_tag ACTA95 _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_paper_category ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? _publ_contact_author_name 'Assoc. Prof. J.J. Vittal' _publ_contact_author_address ; Department of Chemistry National University of Singapore Singapore 119 260 ; _publ_contact_author_email chmjjv@nus.edu.sg _publ_contact_author_fax '657791691' _publ_contact_author_phone '658742975' _publ_contact_letter ; ; _publ_requested_journal 'JCS Dalton Transactions' _publ_requested_category FM _publ_section_title ;Chemistry of Thiocarboxylates: Syntheses and characterization of silver and copper thiocarboxylate complexes, and the structures of (Ph4P) [M(SC{O}Me)2] (M = Cu & Ag) and (Et3NH)[Ag(SC{O}Ph)2] ; _publ_section_title_footnote ; Contribution No. ... ; loop_ _publ_author_name _publ_author_address 'Sampanthar, Jeyagowry T.' ; Department of Chemistry National University of Singapore Kent Ridge Republic of Singapore 119 260 ; 'Vittal, Jagadese J.' ; Department of Chemistry National University of Singapore Kent Ridge Republic of Singapore 119 260 ; 'Dean, Philip A.W.' ; Department of Chemistry The University of Western Ontario London N6A 5B7 Canada ; data_gow28 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '[Ph~4~P][Cu(SC{O}Me~2~]' _chemical_formula_sum 'C28 H26 Cu O2 P S2' _chemical_formula_weight 553.12 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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 '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' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting tetratonal _symmetry_space_group_name_H-M P-42(1)c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, z+1/2' _cell_length_a 11.5184(6) _cell_length_b 11.5184(6) _cell_length_c 19.7666(16) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2622.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2050 _cell_measurement_theta_min 2.06 _cell_measurement_theta_max 25.0 _exptl_crystal_description 'platy arrow heads, cut' _exptl_crystal_colour yellow _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.401 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1144 _exptl_absorpt_coefficient_mu 1.076 _exptl_absorpt_correction_type 'empirical absorption' _exptl_absorpt_correction_T_min 0.4569 _exptl_absorpt_correction_T_max 0.9145 _exptl_absorpt_process_details 'sadabs (Sheldrick, 1996)' _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 ? _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11975 _diffrn_reflns_av_R_equivalents 0.1320 _diffrn_reflns_av_sigmaI/netI 0.1064 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.06 _diffrn_reflns_theta_max 25.00 _reflns_number_total 2321 _reflns_number_gt 1389 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker AXS, SMART' _computing_cell_refinement 'Bruker AXS, SAINT' _computing_data_reduction 'Bruker AXS, SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker AXS, SHELXTL' _computing_publication_material 'Bruker AXS, 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^)+(0.0350P)^2^+4.6843P] 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 -0.02(7) _refine_ls_number_reflns 2321 _refine_ls_number_parameters 155 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1796 _refine_ls_R_factor_gt 0.1072 _refine_ls_wR_factor_ref 0.1654 _refine_ls_wR_factor_gt 0.1439 _refine_ls_goodness_of_fit_ref 1.195 _refine_ls_restrained_S_all 1.195 _refine_ls_shift/su_max 0.000 _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 Cu1 Cu 0.5000 0.0000 0.35405(9) 0.0814(6) Uani 1 2 d S . . S1 S 0.3385(2) 0.0936(2) 0.35080(17) 0.0823(9) Uani 1 1 d . . . O1 O 0.3073(7) -0.0464(8) 0.4524(5) 0.123(4) Uani 1 1 d . . . C1 C 0.2680(9) 0.0314(11) 0.4181(6) 0.076(4) Uani 1 1 d . . . C2 C 0.1497(9) 0.0810(10) 0.4294(6) 0.089(4) Uani 1 1 d . . . H2A H 0.1334 0.1377 0.3951 0.134 Uiso 1 1 calc R . . H2B H 0.1467 0.1172 0.4731 0.134 Uiso 1 1 calc R . . H2C H 0.0931 0.0200 0.4273 0.134 Uiso 1 1 calc R . . P1 P 0.5000 0.5000 0.32145(13) 0.0413(7) Uani 1 2 d S . . C3 C 0.4858(9) 0.3757(7) 0.2669(4) 0.042(2) Uani 1 1 d . . . C4 C 0.3965(8) 0.3780(8) 0.2207(5) 0.055(2) Uani 1 1 d . . . H4 H 0.3466 0.4415 0.2195 0.066 Uiso 1 1 calc R . . C5 C 0.3805(9) 0.2890(9) 0.1770(5) 0.064(3) Uani 1 1 d . . . H5 H 0.3208 0.2923 0.1454 0.077 Uiso 1 1 calc R . . C6 C 0.4526(12) 0.1933(11) 0.1791(6) 0.082(4) Uani 1 1 d . . . H6 H 0.4394 0.1311 0.1501 0.099 Uiso 1 1 calc R . . C7 C 0.5416(11) 0.1896(9) 0.2229(6) 0.075(4) Uani 1 1 d . . . H7 H 0.5910 0.1257 0.2237 0.090 Uiso 1 1 calc R . . C8 C 0.5600(8) 0.2826(8) 0.2677(5) 0.060(3) Uani 1 1 d . . . H8 H 0.6222 0.2811 0.2976 0.072 Uiso 1 1 calc R . . C9 C 0.6250(6) 0.4871(9) 0.3757(4) 0.040(2) Uani 1 1 d . . . C10 C 0.6330(8) 0.3919(8) 0.4191(4) 0.055(3) Uani 1 1 d . . . H10 H 0.5773 0.3335 0.4181 0.066 Uiso 1 1 calc R . . C11 C 0.7251(9) 0.3862(10) 0.4634(5) 0.063(3) Uani 1 1 d . . . H11 H 0.7310 0.3237 0.4930 0.076 Uiso 1 1 calc R . . C12 C 0.8088(8) 0.4717(10) 0.4645(4) 0.055(3) Uani 1 1 d . . . H12 H 0.8716 0.4656 0.4939 0.066 Uiso 1 1 calc R . . C13 C 0.7996(8) 0.5656(9) 0.4225(5) 0.053(3) Uani 1 1 d . . . H13 H 0.8547 0.6246 0.4241 0.063 Uiso 1 1 calc R . . C14 C 0.7091(8) 0.5722(8) 0.3781(4) 0.049(2) Uani 1 1 d . . . H14 H 0.7041 0.6353 0.3488 0.059 Uiso 1 1 calc R . . 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 Cu1 0.0695(12) 0.0919(14) 0.0829(11) 0.000 0.000 0.0003(13) S1 0.0751(19) 0.085(2) 0.087(2) 0.019(2) 0.0025(19) 0.0006(16) O1 0.091(6) 0.118(8) 0.161(9) 0.085(7) 0.009(6) 0.016(6) C1 0.047(7) 0.086(10) 0.094(9) -0.015(8) -0.003(6) -0.017(6) C2 0.079(9) 0.079(8) 0.110(9) -0.006(7) -0.003(7) -0.008(7) P1 0.0420(18) 0.0443(18) 0.0376(16) 0.000 0.000 -0.002(2) C3 0.044(6) 0.052(6) 0.032(5) 0.004(4) 0.007(5) -0.027(6) C4 0.062(7) 0.049(6) 0.053(6) -0.021(5) 0.010(6) -0.001(5) C5 0.060(7) 0.069(8) 0.064(7) -0.009(6) 0.000(6) -0.016(6) C6 0.095(10) 0.072(9) 0.079(9) -0.015(8) 0.008(8) -0.050(8) C7 0.091(10) 0.047(7) 0.086(8) -0.027(7) 0.026(8) -0.007(6) C8 0.051(6) 0.055(7) 0.074(7) 0.012(7) -0.008(6) 0.011(5) C9 0.033(4) 0.051(5) 0.037(5) -0.015(5) -0.001(4) 0.002(5) C10 0.058(7) 0.056(6) 0.052(6) 0.021(5) -0.001(5) -0.003(5) C11 0.064(7) 0.085(8) 0.041(6) 0.020(6) 0.003(6) 0.020(7) C12 0.036(5) 0.092(9) 0.037(5) -0.008(6) -0.004(4) -0.008(6) C13 0.047(6) 0.066(7) 0.046(6) 0.003(6) -0.002(5) -0.006(5) C14 0.065(7) 0.043(6) 0.038(6) -0.002(4) -0.008(5) 0.010(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 Cu1 S1 2.151(3) 2_655 ? Cu1 S1 2.151(3) . ? S1 C1 1.716(12) . ? O1 C1 1.210(12) . ? C1 C2 1.494(14) . ? P1 C3 1.800(8) . ? P1 C3 1.800(8) 2_665 ? P1 C9 1.801(7) . ? P1 C9 1.801(7) 2_665 ? C3 C8 1.371(11) . ? C3 C4 1.376(12) . ? C4 C5 1.354(12) . ? C5 C6 1.380(15) . ? C6 C7 1.343(14) . ? C7 C8 1.406(12) . ? C9 C14 1.379(11) . ? C9 C10 1.395(11) . ? C10 C11 1.377(12) . ? C11 C12 1.378(12) . ? C12 C13 1.369(12) . ? C13 C14 1.364(11) . ? 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 S1 Cu1 S1 176.6(2) 2_655 . ? C1 S1 Cu1 100.2(4) . . ? O1 C1 C2 122.7(11) . . ? O1 C1 S1 124.5(9) . . ? C2 C1 S1 112.8(9) . . ? C3 P1 C3 106.5(5) . 2_665 ? C3 P1 C9 111.3(5) . . ? C3 P1 C9 110.5(4) 2_665 . ? C3 P1 C9 110.5(4) . 2_665 ? C3 P1 C9 111.3(5) 2_665 2_665 ? C9 P1 C9 107.0(5) . 2_665 ? C8 C3 C4 119.2(8) . . ? C8 C3 P1 124.0(8) . . ? C4 C3 P1 116.7(7) . . ? C5 C4 C3 120.7(10) . . ? C4 C5 C6 120.3(10) . . ? C7 C6 C5 120.3(11) . . ? C6 C7 C8 119.8(11) . . ? C3 C8 C7 119.7(9) . . ? C14 C9 C10 119.4(8) . . ? C14 C9 P1 121.5(7) . . ? C10 C9 P1 118.9(7) . . ? C11 C10 C9 118.7(9) . . ? C10 C11 C12 121.0(9) . . ? C13 C12 C11 120.0(9) . . ? C14 C13 C12 119.6(9) . . ? C13 C14 C9 121.3(9) . . ? 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 S1 Cu1 S1 C1 142.5(4) 2_655 . . . ? Cu1 S1 C1 O1 -2.2(10) . . . . ? Cu1 S1 C1 C2 179.5(7) . . . . ? C3 P1 C3 C8 121.3(8) 2_665 . . . ? C9 P1 C3 C8 0.9(8) . . . . ? C9 P1 C3 C8 -117.7(7) 2_665 . . . ? C3 P1 C3 C4 -56.5(6) 2_665 . . . ? C9 P1 C3 C4 -176.9(6) . . . . ? C9 P1 C3 C4 64.4(7) 2_665 . . . ? C8 C3 C4 C5 1.0(13) . . . . ? P1 C3 C4 C5 178.9(7) . . . . ? C3 C4 C5 C6 1.3(15) . . . . ? C4 C5 C6 C7 -2.4(15) . . . . ? C5 C6 C7 C8 1.3(15) . . . . ? C4 C3 C8 C7 -2.1(13) . . . . ? P1 C3 C8 C7 -179.9(7) . . . . ? C6 C7 C8 C3 1.0(14) . . . . ? C3 P1 C9 C14 125.4(7) . . . . ? C3 P1 C9 C14 7.4(8) 2_665 . . . ? C9 P1 C9 C14 -113.9(8) 2_665 . . . ? C3 P1 C9 C10 -58.4(7) . . . . ? C3 P1 C9 C10 -176.5(7) 2_665 . . . ? C9 P1 C9 C10 62.3(6) 2_665 . . . ? C14 C9 C10 C11 0.2(13) . . . . ? P1 C9 C10 C11 -176.0(6) . . . . ? C9 C10 C11 C12 -0.8(14) . . . . ? C10 C11 C12 C13 1.7(14) . . . . ? C11 C12 C13 C14 -2.0(14) . . . . ? C12 C13 C14 C9 1.4(13) . . . . ? C10 C9 C14 C13 -0.6(13) . . . . ? P1 C9 C14 C13 175.6(7) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.399 _refine_diff_density_min -0.465 _refine_diff_density_rms 0.070 #============================================================================== # Additional structures (last six sections and associated data_? identifiers) # may be added at this point. #============================================================================== data_agta1 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural '[Ph~4~P][Ag(SC{O}Me~2~]' _chemical_formula_analytical ? _chemical_formula_sum 'C28 H26 Ag O2 P S2' _chemical_formula_weight 597.45 _chemical_melting_point ? _chemical_compound_source 'see text' 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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 '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' _symmetry_cell_setting 'tetragonal' _symmetry_space_group_name_H-M P-42(1)c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, z+1/2' _cell_length_a 11.7596(1) _cell_length_b 11.7596(1) _cell_length_c 19.1859(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2653.18(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 2.03 _cell_measurement_theta_max 29.47 _exptl_crystal_description 'distorted octahedral shape' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.38 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.496 _exptl_crystal_density_method ? _exptl_crystal_F_000 1216 _exptl_absorpt_coefficient_mu 1.001 _exptl_absorpt_correction_type 'SADABS (Sheldrick, 1996)' _exptl_absorpt_correction_T_min 0.6646 _exptl_absorpt_correction_T_max 0.7567 _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 'Siemens SMART CCD System' _diffrn_measurement_method 'frames \w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16269 _diffrn_reflns_av_R_equivalents 0.0224 _diffrn_reflns_av_sigmaI/netI 0.0178 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.03 _diffrn_reflns_theta_max 29.47 _reflns_number_total 3420 _reflns_number_observed 2780 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'SMART (Siemens, 1996)' _computing_cell_refinement 'SAINT (Siemens, 1996)' _computing_data_reduction 'SAINT (Siemens, 1996)' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXTL (Siemens, 1996)' _computing_molecular_graphics 'SHELXTL (Siemens, 1996)' _computing_publication_material 'SHELXTL (Siemens, 1996)' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+0.8383P] 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 ; riding models ; _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0007(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.02(4) _refine_ls_number_reflns 3420 _refine_ls_number_parameters 156 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0455 _refine_ls_R_factor_obs 0.0332 _refine_ls_wR_factor_all 0.0851 _refine_ls_wR_factor_obs 0.0799 _refine_ls_goodness_of_fit_all 1.061 _refine_ls_goodness_of_fit_obs 1.110 _refine_ls_restrained_S_all 1.061 _refine_ls_restrained_S_obs 1.110 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Ag1 Ag 0.5000 0.0000 0.34674(2) 0.06681(12) Uani 1 d S . S1 S 0.32667(7) 0.10094(8) 0.34562(5) 0.0701(2) Uani 1 d . . O1 O 0.3059(2) -0.0332(3) 0.4527(2) 0.1121(12) Uani 1 d . . C1 C 0.2632(3) 0.0398(3) 0.4178(2) 0.0642(8) Uani 1 d . . C2 C 0.1473(3) 0.0851(3) 0.4349(2) 0.0836(11) Uani 1 d . . H2A H 0.1269(3) 0.1426(3) 0.4017(2) 0.125 Uiso 1 calc R . H2B H 0.1481(3) 0.1174(3) 0.4809(2) 0.125 Uiso 1 calc R . H2C H 0.0929(3) 0.0243(3) 0.4331(2) 0.125 Uiso 1 calc R . P1 P 0.5000 0.5000 0.32108(4) 0.0404(2) Uani 1 d S . C3 C 0.4867(2) 0.3782(2) 0.26497(12) 0.0443(5) Uani 1 d . . C4 C 0.3951(3) 0.3780(3) 0.21819(15) 0.0557(7) Uani 1 d . . H4 H 0.3439(3) 0.4383(3) 0.21765(15) 0.067 Uiso 1 calc R . C5 C 0.3814(3) 0.2880(3) 0.1730(2) 0.0683(9) Uani 1 d . . H5 H 0.3213(3) 0.2876(3) 0.1415(2) 0.082 Uiso 1 calc R . C6 C 0.4575(4) 0.1981(3) 0.1747(2) 0.0769(11) Uani 1 d . . H6 H 0.4470(4) 0.1365(3) 0.1450(2) 0.092 Uiso 1 calc R . C7 C 0.5471(3) 0.1988(3) 0.2192(2) 0.0716(9) Uani 1 d . . H7 H 0.5981(3) 0.1384(3) 0.2191(2) 0.086 Uiso 1 calc R . C8 C 0.5636(3) 0.2890(3) 0.2651(2) 0.0568(7) Uani 1 d . . H8 H 0.6253(3) 0.2894(3) 0.2954(2) 0.068 Uiso 1 calc R . C9 C 0.6232(2) 0.4887(3) 0.37616(11) 0.0428(5) Uani 1 d . . C10 C 0.6333(3) 0.3947(3) 0.42021(15) 0.0571(7) Uani 1 d . . H10 H 0.5786(3) 0.3376(3) 0.41960(15) 0.069 Uiso 1 calc R . C11 C 0.7256(3) 0.3871(3) 0.4648(2) 0.0648(9) Uani 1 d . . H11 H 0.7333(3) 0.3242(3) 0.4938(2) 0.078 Uiso 1 calc R . C12 C 0.8062(3) 0.4721(3) 0.46650(14) 0.0619(9) Uani 1 d . . H12 H 0.8682(3) 0.4661(3) 0.49639(14) 0.074 Uiso 1 calc R . C13 C 0.7953(3) 0.5650(3) 0.4245(2) 0.0567(7) Uani 1 d . . H13 H 0.8493(3) 0.6227(3) 0.4266(2) 0.068 Uiso 1 calc R . C14 C 0.7046(2) 0.5743(2) 0.3787(2) 0.0497(6) Uani 1 d . . H14 H 0.6983(2) 0.6375(2) 0.3498(2) 0.060 Uiso 1 calc R . 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 Ag1 0.0503(2) 0.0778(2) 0.0723(2) 0.000 0.000 0.0006(2) S1 0.0576(4) 0.0741(5) 0.0785(5) 0.0192(5) 0.0031(4) 0.0040(4) O1 0.077(2) 0.126(3) 0.133(2) 0.074(2) 0.011(2) 0.021(2) C1 0.050(2) 0.066(2) 0.077(2) 0.009(2) -0.0028(15) -0.0035(14) C2 0.060(2) 0.078(2) 0.112(3) 0.005(2) 0.020(2) 0.005(2) P1 0.0386(4) 0.0433(4) 0.0391(4) 0.000 0.000 -0.0016(5) C3 0.0465(15) 0.0458(12) 0.0406(10) -0.0042(10) 0.0083(12) -0.0054(12) C4 0.054(2) 0.062(2) 0.0505(15) -0.0031(13) -0.0012(13) -0.0070(13) C5 0.066(2) 0.083(2) 0.056(2) -0.018(2) 0.0011(15) -0.021(2) C6 0.087(2) 0.069(2) 0.075(2) -0.027(2) 0.017(2) -0.025(2) C7 0.083(2) 0.056(2) 0.076(2) -0.015(2) 0.021(2) 0.004(2) C8 0.057(2) 0.058(2) 0.056(2) -0.0046(14) 0.0082(14) 0.0023(14) C9 0.0408(11) 0.0499(14) 0.0377(10) 0.0012(12) -0.0006(9) 0.0016(12) C10 0.051(2) 0.068(2) 0.052(2) 0.0141(14) 0.0035(13) -0.0026(14) C11 0.063(2) 0.082(2) 0.049(2) 0.021(2) 0.0014(14) 0.015(2) C12 0.0465(15) 0.094(3) 0.0450(14) 0.0010(15) -0.0032(12) 0.011(2) C13 0.0463(15) 0.070(2) 0.054(2) -0.0082(14) -0.0045(13) -0.0025(13) C14 0.0500(15) 0.052(2) 0.0475(13) -0.0013(12) -0.0023(12) -0.0018(12) _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 Ag1 S1 2.3588(9) 2_655 ? Ag1 S1 2.3588(9) . ? S1 C1 1.730(4) . ? O1 C1 1.199(4) . ? C1 C2 1.499(5) . ? P1 C9 1.798(2) 2_665 ? P1 C9 1.798(2) . ? P1 C3 1.799(2) . ? P1 C3 1.799(2) 2_665 ? C3 C8 1.384(4) . ? C3 C4 1.402(4) . ? C4 C5 1.377(4) . ? C5 C6 1.386(6) . ? C6 C7 1.356(5) . ? C7 C8 1.392(4) . ? C9 C14 1.390(4) . ? C9 C10 1.397(4) . ? C10 C11 1.384(4) . ? C11 C12 1.378(5) . ? C12 C13 1.363(4) . ? C13 C14 1.387(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S1 Ag1 S1 178.96(5) 2_655 . ? C1 S1 Ag1 98.99(12) . . ? O1 C1 C2 120.9(3) . . ? O1 C1 S1 124.4(3) . . ? C2 C1 S1 114.8(3) . . ? C9 P1 C9 108.02(15) 2_665 . ? C9 P1 C3 109.89(13) 2_665 . ? C9 P1 C3 111.30(13) . . ? C9 P1 C3 111.30(13) 2_665 2_665 ? C9 P1 C3 109.89(13) . 2_665 ? C3 P1 C3 106.5(2) . 2_665 ? C8 C3 C4 120.1(3) . . ? C8 C3 P1 123.0(2) . . ? C4 C3 P1 116.8(2) . . ? C5 C4 C3 119.6(3) . . ? C4 C5 C6 119.8(3) . . ? C7 C6 C5 120.7(3) . . ? C6 C7 C8 120.7(3) . . ? C3 C8 C7 119.0(3) . . ? C14 C9 C10 119.6(2) . . ? C14 C9 P1 121.5(2) . . ? C10 C9 P1 118.8(2) . . ? C11 C10 C9 119.4(3) . . ? C12 C11 C10 120.5(3) . . ? C13 C12 C11 120.2(3) . . ? C12 C13 C14 120.7(3) . . ? C13 C14 C9 119.6(3) . . ? 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 S1 Ag1 S1 C1 144.32(13) 2_655 . . . ? Ag1 S1 C1 O1 -0.7(4) . . . . ? Ag1 S1 C1 C2 179.3(3) . . . . ? _refine_diff_density_max 0.638 _refine_diff_density_min -0.477 _refine_diff_density_rms 0.046 #============================================================================== # Additional structures (last six sections and associated data_? identifiers) # may be added at this point. #============================================================================== data_gow23 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural '[Et~3~NH][Ag(SC{O}Ph~2~]' _chemical_formula_analytical ? _chemical_formula_sum 'C20 H26 Ag N O2 S2' _chemical_formula_weight 484.41 _chemical_melting_point ? _chemical_compound_source ? 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.1129(2) _cell_length_b 19.9831(4) _cell_length_c 10.7747(1) _cell_angle_alpha 90.00 _cell_angle_beta 114.225(1) _cell_angle_gamma 90.00 _cell_volume 2182.04(6) _cell_formula_units_Z 4 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 5711 _cell_measurement_theta_min 2.01 _cell_measurement_theta_max 29.34 _exptl_crystal_description 'plates, cut' _exptl_crystal_colour 'light yellow' _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.475 _exptl_crystal_density_method ? _exptl_crystal_F_000 992 _exptl_absorpt_coefficient_mu 1.128 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.6257 _exptl_absorpt_correction_T_max 0.8459 _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(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 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13365 _diffrn_reflns_av_R_equivalents 0.0308 _diffrn_reflns_av_sigmaI/netI 0.0444 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.01 _diffrn_reflns_theta_max 29.34 _reflns_number_total 5326 _reflns_number_observed 3320 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens SHELXTL' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 2 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.6337P] 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 ? _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0053(5) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 5324 _refine_ls_number_parameters 236 _refine_ls_number_restraints 9 _refine_ls_R_factor_all 0.0910 _refine_ls_R_factor_obs 0.0466 _refine_ls_wR_factor_all 0.1190 _refine_ls_wR_factor_obs 0.0922 _refine_ls_goodness_of_fit_all 1.023 _refine_ls_goodness_of_fit_obs 1.141 _refine_ls_restrained_S_all 1.151 _refine_ls_restrained_S_obs 1.144 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Ag1 Ag 0.30249(3) 0.48772(2) 0.40263(3) 0.07337(14) Uani 1 d . . S1 S 0.11711(10) 0.52672(5) 0.21336(10) 0.0775(3) Uani 1 d . . S2 S 0.46619(10) 0.41470(5) 0.55451(10) 0.0755(3) Uani 1 d . . O1 O 0.1381(3) 0.6308(2) 0.3657(3) 0.0975(9) Uani 1 d . . O2 O 0.3309(3) 0.42662(13) 0.7028(3) 0.0857(8) Uani 1 d . . C1 C 0.0838(3) 0.6063(2) 0.2533(3) 0.0597(8) Uani 1 d . . C2 C -0.0189(3) 0.6462(2) 0.1400(3) 0.0567(8) Uani 1 d . . C3 C -0.0665(4) 0.7042(2) 0.1731(4) 0.0748(10) Uani 1 d . . H3 H -0.0354(4) 0.7179(2) 0.2633(4) 0.090 Uiso 1 calc R . C4 C -0.1600(4) 0.7418(2) 0.0722(5) 0.0911(13) Uani 1 d . . H4 H -0.1919(4) 0.7809(2) 0.0949(5) 0.109 Uiso 1 calc R . C5 C -0.2064(4) 0.7222(3) -0.0610(5) 0.0970(14) Uani 1 d . . H5 H -0.2691(4) 0.7479(3) -0.1288(5) 0.116 Uiso 1 calc R . C6 C -0.1602(4) 0.6649(3) -0.0937(4) 0.0940(13) Uani 1 d . . H6 H -0.1923(4) 0.6514(3) -0.1842(4) 0.113 Uiso 1 calc R . C7 C -0.0669(4) 0.6265(2) 0.0050(3) 0.0734(10) Uani 1 d . . H7 H -0.0360(4) 0.5874(2) -0.0188(3) 0.088 Uiso 1 calc R . C8 C 0.4250(3) 0.39959(15) 0.6902(3) 0.0568(8) Uani 1 d . . C9 C 0.5059(3) 0.34960(14) 0.7923(3) 0.0516(7) Uani 1 d . . C10 C 0.4524(4) 0.3197(2) 0.8754(3) 0.0625(8) Uani 1 d . . H10 H 0.3681(4) 0.3314(2) 0.8661(3) 0.075 Uiso 1 calc R . C11 C 0.5239(4) 0.2728(2) 0.9711(4) 0.0777(11) Uani 1 d . . H11 H 0.4868(4) 0.2521(2) 1.0244(4) 0.093 Uiso 1 calc R . C12 C 0.6506(5) 0.2564(2) 0.9880(4) 0.0815(11) Uani 1 d . . H12 H 0.6992(5) 0.2251(2) 1.0532(4) 0.098 Uiso 1 calc R . C13 C 0.7045(4) 0.2866(2) 0.9082(4) 0.0709(10) Uani 1 d . . H13 H 0.7903(4) 0.2762(2) 0.9208(4) 0.085 Uiso 1 calc R . C14 C 0.6329(3) 0.3321(2) 0.8097(3) 0.0597(8) Uani 1 d . . H14 H 0.6696(3) 0.3512(2) 0.7546(3) 0.072 Uiso 1 calc R . N1 N 0.2597(3) 0.55590(14) 0.7389(3) 0.0693(8) Uani 1 d D . H1 H 0.2977(3) 0.51657(14) 0.7319(3) 0.083 Uiso 1 calc R . C15 C 0.2811(7) 0.5615(3) 0.8834(5) 0.132(2) Uani 1 d D . H15A H 0.3669(7) 0.5819(3) 0.9323(5) 0.158 Uiso 1 calc R . H15B H 0.2158(7) 0.5924(3) 0.8881(5) 0.158 Uiso 1 calc R . C16 C 0.2764(7) 0.5041(2) 0.9538(5) 0.120(2) Uani 1 d D . H16A H 0.2921(7) 0.5157(2) 1.0456(5) 0.181 Uiso 1 calc R . H16B H 0.3428(7) 0.4733(2) 0.9545(5) 0.181 Uiso 1 calc R . H16C H 0.1910(7) 0.4838(2) 0.9100(5) 0.181 Uiso 1 calc R . C17 C 0.1200(4) 0.5513(2) 0.6406(5) 0.0857(11) Uani 1 d D . H17A H 0.0798(4) 0.5134(2) 0.6652(5) 0.103 Uiso 1 calc R . H17B H 0.1173(4) 0.5425(2) 0.5510(5) 0.103 Uiso 1 calc R . C18 C 0.0390(5) 0.6128(3) 0.6330(7) 0.144(2) Uani 1 d D . H18A H -0.0499(5) 0.6058(3) 0.5673(7) 0.217 Uiso 1 calc R . H18B H 0.0764(5) 0.6504(3) 0.6061(7) 0.217 Uiso 1 calc R . H18C H 0.0388(5) 0.6213(3) 0.7206(7) 0.217 Uiso 1 calc R . C19 C 0.3311(4) 0.6103(2) 0.6958(4) 0.0852(12) Uani 1 d D . H19A H 0.2988(4) 0.6100(2) 0.5974(4) 0.102 Uiso 1 calc R . H19B H 0.3100(4) 0.6535(2) 0.7226(4) 0.102 Uiso 1 calc R . C20 C 0.4746(5) 0.6021(2) 0.7550(5) 0.1005(14) Uani 1 d D . H20A H 0.5137(5) 0.6376(2) 0.7242(5) 0.151 Uiso 1 calc R . H20B H 0.4966(5) 0.5599(2) 0.7271(5) 0.151 Uiso 1 calc R . H20C H 0.5077(5) 0.6034(2) 0.8524(5) 0.151 Uiso 1 calc R . 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 Ag1 0.0768(2) 0.0818(2) 0.0570(2) 0.00905(13) 0.02285(14) 0.01909(14) S1 0.0734(6) 0.0738(7) 0.0673(6) -0.0038(4) 0.0105(5) 0.0073(5) S2 0.0804(7) 0.0838(7) 0.0678(6) 0.0250(5) 0.0361(5) 0.0195(5) O1 0.095(2) 0.113(2) 0.055(2) -0.0222(15) 0.0013(14) 0.010(2) O2 0.103(2) 0.075(2) 0.096(2) 0.0178(14) 0.058(2) 0.0335(15) C1 0.052(2) 0.070(2) 0.056(2) -0.001(2) 0.021(2) -0.0054(15) C2 0.049(2) 0.060(2) 0.056(2) 0.0023(15) 0.0169(15) -0.0114(14) C3 0.069(2) 0.072(3) 0.077(2) -0.005(2) 0.025(2) -0.002(2) C4 0.082(3) 0.070(3) 0.119(4) 0.005(3) 0.038(3) 0.008(2) C5 0.087(3) 0.093(4) 0.100(4) 0.039(3) 0.027(3) 0.012(3) C6 0.095(3) 0.110(4) 0.061(2) 0.021(2) 0.016(2) 0.005(3) C7 0.079(2) 0.075(2) 0.059(2) 0.005(2) 0.022(2) 0.001(2) C8 0.068(2) 0.044(2) 0.058(2) -0.0040(14) 0.025(2) -0.0015(15) C9 0.068(2) 0.040(2) 0.048(2) -0.0067(12) 0.024(2) -0.0028(14) C10 0.077(2) 0.052(2) 0.062(2) -0.003(2) 0.031(2) -0.009(2) C11 0.112(3) 0.059(2) 0.069(2) 0.009(2) 0.044(2) -0.005(2) C12 0.114(3) 0.054(2) 0.066(2) 0.009(2) 0.025(2) 0.012(2) C13 0.074(2) 0.065(2) 0.069(2) -0.002(2) 0.024(2) 0.013(2) C14 0.071(2) 0.050(2) 0.059(2) -0.0006(15) 0.028(2) 0.002(2) N1 0.089(2) 0.057(2) 0.065(2) -0.0007(13) 0.035(2) 0.0095(15) C15 0.245(7) 0.092(4) 0.080(3) -0.009(2) 0.089(4) 0.003(4) C16 0.182(6) 0.113(4) 0.089(3) 0.004(3) 0.079(4) -0.013(3) C17 0.079(3) 0.082(3) 0.101(3) 0.010(2) 0.041(2) 0.007(2) C18 0.109(4) 0.098(4) 0.247(7) 0.032(4) 0.093(5) 0.035(3) C19 0.101(3) 0.075(3) 0.074(3) 0.003(2) 0.031(2) -0.010(2) C20 0.099(4) 0.117(4) 0.084(3) -0.006(3) 0.036(3) -0.006(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 Ag1 S1 2.3585(10) . ? Ag1 S2 2.3819(9) . ? S1 C1 1.727(4) . ? S2 C8 1.729(3) . ? O1 C1 1.213(4) . ? O2 C8 1.232(4) . ? C1 C2 1.512(4) . ? C2 C3 1.380(5) . ? C2 C7 1.385(4) . ? C3 C4 1.378(6) . ? C4 C5 1.368(6) . ? C5 C6 1.359(7) . ? C6 C7 1.375(5) . ? C8 C9 1.485(4) . ? C9 C14 1.390(4) . ? C9 C10 1.396(4) . ? C10 C11 1.378(5) . ? C11 C12 1.383(6) . ? C12 C13 1.372(6) . ? C13 C14 1.375(5) . ? N1 C15 1.479(5) . ? N1 C17 1.480(5) . ? N1 C19 1.526(5) . ? C15 C16 1.386(6) . ? C17 C18 1.506(6) . ? C19 C20 1.464(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 S1 Ag1 S2 161.16(4) . . ? C1 S1 Ag1 106.82(11) . . ? C8 S2 Ag1 107.18(12) . . ? O1 C1 C2 119.6(3) . . ? O1 C1 S1 123.5(3) . . ? C2 C1 S1 116.9(2) . . ? C3 C2 C7 119.1(3) . . ? C3 C2 C1 118.5(3) . . ? C7 C2 C1 122.4(3) . . ? C4 C3 C2 120.0(4) . . ? C5 C4 C3 120.6(4) . . ? C6 C5 C4 119.6(4) . . ? C5 C6 C7 121.0(4) . . ? C6 C7 C2 119.8(4) . . ? O2 C8 C9 119.8(3) . . ? O2 C8 S2 123.2(3) . . ? C9 C8 S2 117.0(2) . . ? C14 C9 C10 118.8(3) . . ? C14 C9 C8 122.8(3) . . ? C10 C9 C8 118.4(3) . . ? C11 C10 C9 120.3(4) . . ? C10 C11 C12 120.2(4) . . ? C13 C12 C11 119.7(3) . . ? C12 C13 C14 120.7(4) . . ? C13 C14 C9 120.3(3) . . ? C15 N1 C17 115.3(4) . . ? C15 N1 C19 112.8(3) . . ? C17 N1 C19 110.5(3) . . ? C16 C15 N1 119.2(4) . . ? N1 C17 C18 114.6(4) . . ? C20 C19 N1 113.4(3) . . ? 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 S2 Ag1 S1 C1 166.37(14) . . . . ? S1 Ag1 S2 C8 -102.9(2) . . . . ? Ag1 S1 C1 O1 -8.7(3) . . . . ? Ag1 S1 C1 C2 171.3(2) . . . . ? O1 C1 C2 C3 -12.2(5) . . . . ? S1 C1 C2 C3 167.8(3) . . . . ? O1 C1 C2 C7 167.9(4) . . . . ? S1 C1 C2 C7 -12.0(4) . . . . ? C7 C2 C3 C4 -0.3(5) . . . . ? C1 C2 C3 C4 179.9(3) . . . . ? C2 C3 C4 C5 -0.1(6) . . . . ? C3 C4 C5 C6 0.4(7) . . . . ? C4 C5 C6 C7 -0.4(7) . . . . ? C5 C6 C7 C2 0.1(7) . . . . ? C3 C2 C7 C6 0.3(5) . . . . ? C1 C2 C7 C6 -179.9(4) . . . . ? Ag1 S2 C8 O2 -3.8(3) . . . . ? Ag1 S2 C8 C9 174.0(2) . . . . ? O2 C8 C9 C14 -160.2(3) . . . . ? S2 C8 C9 C14 21.9(4) . . . . ? O2 C8 C9 C10 19.0(4) . . . . ? S2 C8 C9 C10 -158.9(2) . . . . ? C14 C9 C10 C11 -1.1(5) . . . . ? C8 C9 C10 C11 179.7(3) . . . . ? C9 C10 C11 C12 1.8(5) . . . . ? C10 C11 C12 C13 -0.6(6) . . . . ? C11 C12 C13 C14 -1.2(6) . . . . ? C12 C13 C14 C9 1.9(5) . . . . ? C10 C9 C14 C13 -0.7(5) . . . . ? C8 C9 C14 C13 178.5(3) . . . . ? C17 N1 C15 C16 80.3(7) . . . . ? C19 N1 C15 C16 -151.4(6) . . . . ? C15 N1 C17 C18 65.1(5) . . . . ? C19 N1 C17 C18 -64.3(5) . . . . ? C15 N1 C19 C20 70.6(5) . . . . ? C17 N1 C19 C20 -158.7(4) . . . . ? _refine_diff_density_max 0.398 _refine_diff_density_min -0.349 _refine_diff_density_rms 0.061 #============================================================================== # Additional structures (last six sections and associated data_? identifiers) # may be added at this point. #============================================================================== # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set. # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./