# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'M. Schroder' _publ_contact_author_address ; Department of Chemistry University of Nottingham Nottingham NG7 2RD UNITED KINGDOM ; _publ_contact_author_email M.SCHRODER@NOTTINGHAM.AC.UK _publ_section_title ; Electronic Structure of the Mononuclear Ag(II) Complex [Ag([18]aneS4O2)]2+ ([18]aneS4O2 = 1,10-dioxa-4,7,13,16-tetrathiacyclooctadecane) ; loop_ _publ_author_name 'M. Schroder' 'Alexander Blake' 'E. Stephen Davies' 'Deguang Huang.' 'E. McInnes' ; J.McMaster ; 'Claire Wilson' 'Joanna Wolowska' #===END of CIF # Attachment 'Ag(II).CIF' data_agsopf _database_code_depnum_ccdc_archive 'CCDC 667819' _refine_special_details ; Data were truncated to 2theta = 50 degrees due to lack of intensity beyond this limit. The macrocyclic atoms C3, C5, C6, C8, C12, C14, C15, C17 and C18 and the two chlorine atoms (Cl1, Cl2) from the CH2Cl2 solvent all exhibited strongly elongated ellipsoids and their Ueq values were all much higher than those of the other atoms. Therefore, each of these atoms was modelled as disordered over two half-occupied positions, and the final Ueq values less than 0.1 A**2. The H atoms of the CH2Cl2 were not incuded in the model but are counted in the calculation of the formula, FW, etc. Distance restraints were applied to all macrocyclic C-C, C-O and C-S bonds, and to the P-F bonds from the PF6 anion and C-Cl bonds from CH2Cl2. Application of disorder modelling and distance restraints led to stable refinement. ; _audit_creation_method 'enCIFer editing of SHELXL97 CIF output' _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Ag C12 H24 O2 S4 2+, 2(P F6 -), C H2 Cl2' _chemical_formula_sum 'C13 H26 Ag Cl2 F12 O2 P2 S4' _chemical_formula_weight 811.29 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' Cl Cl 0.1484 0.1585 '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' 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 11.190(2) _cell_length_b 10.510(2) _cell_length_c 22.990(5) _cell_angle_alpha 90.00 _cell_angle_beta 91.00(3) _cell_angle_gamma 90.00 _cell_volume 2703.4(9) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 988 _cell_measurement_theta_min 3.9 _cell_measurement_theta_max 25.2 _exptl_crystal_description 'thin needle' _exptl_crystal_colour 'deep purple' _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.015 _exptl_crystal_size_min 0.015 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.993 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1612 _exptl_absorpt_coefficient_mu 1.467 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.454 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details '(SADABS; Bruker, 2004)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.7848 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'Daresbury SRS Station 16.2smx' _diffrn_radiation_monochromator 'silicon (111)' _diffrn_measurement_device_type 'Bruker APEXII CCD area detector' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24156 _diffrn_reflns_av_R_equivalents 0.177 _diffrn_reflns_av_sigmaI/netI 0.148 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 3.78 _diffrn_reflns_theta_max 25 _reflns_number_total 4733 _reflns_number_gt 2614 _reflns_threshold_expression I>2sigma(I) _computing_data_collection 'Bruker APEX2 version 2.0-2 (Bruker, 2006)' _computing_cell_refinement 'Bruker SAINT version 7.23A (Bruker, 2006)' _computing_data_reduction 'Bruker SAINT; Bruker SHELXTL (Bruker, 2005)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL; enCIFer (Allen et al., 2004); PLATON (Spek, 2003)' _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^)+(0.114P)^2^+25.54P] 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 SHELXL _refine_ls_extinction_coef 0.025(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 4733 _refine_ls_number_parameters 316 _refine_ls_number_restraints 113 _refine_ls_R_factor_all 0.162 _refine_ls_R_factor_gt 0.0944 _refine_ls_wR_factor_ref 0.251 _refine_ls_wR_factor_gt 0.225 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.052 _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 Ag1 Ag 0.24985(9) 0.96211(11) 0.12308(5) 0.0290(4) Uani 1 1 d U B . O1 O 0.2502(7) 0.8809(10) 0.2398(4) 0.036(2) Uani 1 1 d DU . . C2 C 0.3577(11) 0.9210(14) 0.2686(6) 0.043(4) Uani 1 1 d DU B . H2A H 0.4208 0.8578 0.2603 0.051 Uiso 1 1 calc R A 1 H2B H 0.3443 0.9191 0.3110 0.051 Uiso 1 1 calc R A 1 C3 C 0.405(3) 1.052(2) 0.2531(5) 0.051(9) Uiso 0.50 1 d PDU B 1 H3A H 0.4860 1.0622 0.2706 0.061 Uiso 0.50 1 calc PR B 1 H3B H 0.3528 1.1174 0.2702 0.061 Uiso 0.50 1 calc PR B 1 S4 S 0.4130(3) 1.0781(4) 0.17530(16) 0.0396(10) Uani 1 1 d DU . . C5 C 0.5513(15) 1.004(3) 0.1523(10) 0.033(7) Uiso 0.50 1 d PDU B 1 H5A H 0.6200 1.0610 0.1609 0.040 Uiso 0.50 1 calc PR B 1 H5B H 0.5642 0.9227 0.1730 0.040 Uiso 0.50 1 calc PR B 1 C6 C 0.539(2) 0.981(3) 0.0872(10) 0.028(7) Uiso 0.50 1 d PDU B 1 H6A H 0.6143 0.9409 0.0746 0.034 Uiso 0.50 1 calc PR B 1 H6B H 0.5351 1.0658 0.0682 0.034 Uiso 0.50 1 calc PR B 1 S7 S 0.4157(3) 0.8864(4) 0.05767(17) 0.0406(10) Uani 1 1 d DU . . C8 C 0.405(3) 0.7161(11) 0.0479(9) 0.039(8) Uiso 0.50 1 d PDU B 1 H8A H 0.3543 0.6978 0.0133 0.047 Uiso 0.50 1 calc PR B 1 H8B H 0.4861 0.6818 0.0405 0.047 Uiso 0.50 1 calc PR B 1 C9 C 0.3546(12) 0.6495(16) 0.0999(7) 0.052(4) Uani 1 1 d DU . . H9A H 0.3383 0.5604 0.0882 0.062 Uiso 1 1 calc R B 1 H9B H 0.4184 0.6466 0.1302 0.062 Uiso 1 1 calc R B 1 O10 O 0.2501(8) 0.6962(9) 0.1267(4) 0.035(2) Uani 1 1 d DU B . C11 C 0.1440(12) 0.6464(16) 0.1006(7) 0.051(4) Uani 1 1 d DU . . H11A H 0.0803 0.6474 0.1300 0.061 Uiso 1 1 calc R B 1 H11B H 0.1585 0.5564 0.0902 0.061 Uiso 1 1 calc R B 1 C12 C 0.099(3) 0.7156(11) 0.0470(9) 0.049(9) Uiso 0.50 1 d PDU B 1 H12A H 0.0199 0.6802 0.0353 0.059 Uiso 0.50 1 calc PR B 1 H12B H 0.1545 0.6999 0.0148 0.059 Uiso 0.50 1 calc PR B 1 S13 S 0.0841(3) 0.8855(4) 0.05766(17) 0.0426(10) Uani 1 1 d DU . . C14 C -0.0539(17) 0.932(3) 0.0923(16) 0.052(13) Uiso 0.50 1 d PDU B 1 H14A H -0.1173 0.9420 0.0621 0.063 Uiso 0.50 1 calc PR B 1 H14B H -0.0788 0.8630 0.1189 0.063 Uiso 0.50 1 calc PR B 1 C15 C -0.0410(19) 1.055(3) 0.1264(12) 0.035(7) Uiso 0.50 1 d PDU B 1 H15A H -0.1140 1.0649 0.1497 0.042 Uiso 0.50 1 calc PR B 1 H15D H -0.0410 1.1256 0.0978 0.042 Uiso 0.50 1 calc PR B 1 S16 S 0.0872(3) 1.0789(4) 0.17540(16) 0.0396(10) Uani 1 1 d DU . . C17 C 0.091(3) 1.044(3) 0.2528(5) 0.042(8) Uiso 0.50 1 d PDU B 1 H17A H 0.1447 1.1056 0.2731 0.051 Uiso 0.50 1 calc PR B 1 H17B H 0.0101 1.0537 0.2687 0.051 Uiso 0.50 1 calc PR B 1 C18 C 0.136(2) 0.910(3) 0.263(2) 0.06(2) Uiso 0.50 1 d PDU B 1 H18A H 0.1394 0.8942 0.3054 0.072 Uiso 0.50 1 calc PR B 1 H18B H 0.0768 0.8499 0.2459 0.072 Uiso 0.50 1 calc PR B 1 C3' C 0.4574(18) 0.955(3) 0.2276(10) 0.045(8) Uiso 0.50 1 d PDU B 2 H3'A H 0.4816 0.8775 0.2061 0.053 Uiso 0.50 1 calc PR B 2 H3'B H 0.5275 0.9848 0.2505 0.053 Uiso 0.50 1 calc PR B 2 C5' C 0.539(2) 1.051(3) 0.1272(13) 0.041(8) Uiso 0.50 1 d PDU B 2 H5'A H 0.5365 1.1202 0.0980 0.049 Uiso 0.50 1 calc PR B 2 H5'B H 0.6123 1.0638 0.1510 0.049 Uiso 0.50 1 calc PR B 2 C6' C 0.5553(15) 0.928(3) 0.0938(14) 0.040(9) Uiso 0.50 1 d PDU B 2 H6'A H 0.5796 0.8587 0.1210 0.048 Uiso 0.50 1 calc PR B 2 H6'B H 0.6188 0.9381 0.0648 0.048 Uiso 0.50 1 calc PR B 2 C8' C 0.4582(19) 0.7410(19) 0.0968(15) 0.058(10) Uiso 0.50 1 d PDU B 2 H8'A H 0.5254 0.6995 0.0767 0.070 Uiso 0.50 1 calc PR B 2 H8'B H 0.4857 0.7631 0.1367 0.070 Uiso 0.50 1 calc PR B 2 C12' C 0.0432(19) 0.7419(17) 0.0973(13) 0.043(8) Uiso 0.50 1 d PDU B 2 H12C H 0.0200 0.7656 0.1372 0.051 Uiso 0.50 1 calc PR B 2 H12D H -0.0270 0.7021 0.0778 0.051 Uiso 0.50 1 calc PR B 2 C14' C -0.039(2) 0.977(4) 0.0883(11) 0.037(9) Uiso 0.50 1 d PDU B 2 H14C H -0.0387 1.0600 0.0683 0.044 Uiso 0.50 1 calc PR B 2 H14D H -0.1132 0.9329 0.0758 0.044 Uiso 0.50 1 calc PR B 2 C15' C -0.0520(15) 1.005(3) 0.1527(10) 0.035(7) Uiso 0.50 1 d PDU B 2 H15B H -0.0654 0.9254 0.1747 0.042 Uiso 0.50 1 calc PR B 2 H15C H -0.1200 1.0631 0.1590 0.042 Uiso 0.50 1 calc PR B 2 C17' C 0.048(2) 0.956(2) 0.2277(11) 0.044(8) Uiso 0.50 1 d PDU B 2 H17C H -0.0232 0.9834 0.2495 0.053 Uiso 0.50 1 calc PR B 2 H17D H 0.0263 0.8767 0.2065 0.053 Uiso 0.50 1 calc PR B 2 C18' C 0.1494(18) 0.927(3) 0.2705(10) 0.014(10) Uiso 0.50 1 d PDU B 2 H18C H 0.1716 1.0059 0.2919 0.017 Uiso 0.50 1 calc PR B 2 H18D H 0.1234 0.8631 0.2991 0.017 Uiso 0.50 1 calc PR B 2 P1 P 0.2498(3) 0.2905(4) 0.02827(15) 0.0359(10) Uani 1 1 d DU . . F1 F 0.1491(12) 0.3908(12) 0.0188(5) 0.099(4) Uani 1 1 d DU . . F2 F 0.3507(12) 0.3902(12) 0.0180(5) 0.099(4) Uani 1 1 d DU . . F3 F 0.3512(8) 0.1890(10) 0.0382(4) 0.069(3) Uani 1 1 d DU . . F4 F 0.1506(8) 0.1866(10) 0.0386(4) 0.063(3) Uani 1 1 d DU . . F5 F 0.2506(8) 0.2597(9) -0.0393(3) 0.050(2) Uani 1 1 d DU . . F6 F 0.2497(9) 0.3222(11) 0.0951(3) 0.061(3) Uani 1 1 d DU . . P2 P 0.7498(3) 0.2123(4) 0.27764(16) 0.0369(10) Uani 1 1 d DU . . F7 F 0.8523(10) 0.1609(11) 0.3176(5) 0.088(4) Uani 1 1 d DU . . F8 F 0.8495(8) 0.2650(12) 0.2360(5) 0.075(3) Uani 1 1 d DU . . F9 F 0.6497(8) 0.2663(12) 0.2368(5) 0.077(3) Uani 1 1 d DU . . F10 F 0.6487(11) 0.1607(12) 0.3177(5) 0.095(4) Uani 1 1 d DU . . F11 F 0.7493(11) 0.0817(9) 0.2456(5) 0.076(3) Uani 1 1 d DU . . F12 F 0.7503(12) 0.3395(10) 0.3127(5) 0.083(3) Uani 1 1 d DU . . C19 C 0.7508(8) 0.4227(13) 0.1113(7) 0.056(5) Uani 1 1 d DU . . Cl1 Cl 0.6724(10) 0.3011(11) 0.0790(5) 0.082(3) Uiso 0.50 1 d PDU C 1 Cl2 Cl 0.9122(7) 0.3933(10) 0.0987(4) 0.058(2) Uiso 0.50 1 d PDU C 1 Cl1' Cl 0.5886(7) 0.3930(9) 0.0987(4) 0.056(2) Uiso 0.50 1 d PDU C 2 Cl2' Cl 0.8259(9) 0.3005(10) 0.0788(5) 0.076(3) Uiso 0.50 1 d PDU C 2 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 0.0193(6) 0.0414(7) 0.0263(6) 0.0008(5) 0.0026(4) -0.0002(5) O1 0.033(5) 0.055(7) 0.021(5) -0.009(5) 0.000(4) -0.003(5) C2 0.042(9) 0.041(10) 0.044(9) 0.006(6) -0.011(7) -0.001(7) S4 0.029(2) 0.056(3) 0.034(2) -0.0043(18) -0.0002(16) -0.0025(18) S7 0.033(2) 0.050(3) 0.040(2) -0.0048(19) 0.0136(17) -0.0041(19) C9 0.040(8) 0.054(9) 0.063(11) 0.008(9) 0.016(8) 0.002(8) O10 0.034(5) 0.043(6) 0.028(5) 0.005(5) 0.002(4) -0.002(5) C11 0.043(8) 0.060(9) 0.050(10) -0.004(8) -0.010(7) -0.001(8) S13 0.031(2) 0.057(3) 0.039(2) -0.007(2) -0.0063(17) 0.002(2) S16 0.031(2) 0.054(3) 0.034(2) -0.0030(18) 0.0065(16) 0.0050(18) P1 0.035(2) 0.046(3) 0.027(2) -0.0009(18) 0.0028(16) -0.0010(19) F1 0.149(10) 0.089(8) 0.058(7) -0.007(6) -0.007(7) 0.076(7) F2 0.148(10) 0.095(8) 0.053(6) -0.007(6) 0.004(7) -0.079(8) F3 0.049(5) 0.097(7) 0.060(6) -0.007(6) -0.007(5) 0.030(5) F4 0.052(5) 0.086(7) 0.053(6) 0.003(5) 0.012(5) -0.031(5) F5 0.050(6) 0.062(6) 0.037(4) -0.009(4) 0.003(4) 0.004(5) F6 0.073(7) 0.085(8) 0.026(4) -0.019(5) 0.002(4) -0.001(5) P2 0.030(2) 0.047(3) 0.033(2) -0.0094(19) 0.0034(16) -0.0012(19) F7 0.104(8) 0.069(7) 0.088(8) 0.014(6) -0.057(7) -0.013(6) F8 0.045(5) 0.087(8) 0.094(8) 0.027(6) 0.030(5) 0.004(5) F9 0.046(5) 0.103(9) 0.081(7) 0.020(6) -0.021(5) 0.000(6) F10 0.113(8) 0.079(8) 0.095(8) 0.022(6) 0.062(7) 0.005(7) F11 0.058(7) 0.079(6) 0.091(8) -0.042(6) -0.004(5) -0.004(5) F12 0.095(9) 0.072(7) 0.082(8) -0.037(6) 0.001(6) 0.001(6) C19 0.058(12) 0.066(13) 0.043(11) -0.014(9) 0.011(9) -0.004(10) _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 O1 2.814(9) . ? Ag1 S4 2.487(4) . ? Ag1 S7 2.537(4) . ? Ag1 O10 2.797(10) . ? Ag1 S13 2.501(4) . ? Ag1 S16 2.518(4) . ? O1 C18 1.427(10) . ? O1 C2 1.427(9) . ? O1 C18' 1.428(10) . ? C2 C3' 1.515(10) . ? C2 C3 1.519(10) . ? C3 S4 1.813(10) . ? S4 C5 1.818(10) . ? S4 C5' 1.826(10) . ? S4 C3' 1.830(10) . ? C5 C6 1.519(10) . ? C6 S7 1.826(10) . ? S7 C8 1.808(10) . ? S7 C6' 1.809(10) . ? S7 C8' 1.832(10) . ? C8 C9 1.506(10) . ? C9 O10 1.418(9) . ? C9 C8' 1.510(10) . ? O10 C11 1.420(9) . ? C11 C12' 1.511(10) . ? C11 C12 1.511(10) . ? C12 S13 1.810(10) . ? S13 C14 1.815(10) . ? S13 C12' 1.825(10) . ? S13 C14' 1.826(10) . ? C14 C15 1.521(10) . ? C15 S16 1.826(10) . ? S16 C15' 1.809(10) . ? S16 C17 1.815(10) . ? S16 C17' 1.827(10) . ? C17 C18 1.518(10) . ? C5' C6' 1.520(10) . ? C14' C15' 1.519(10) . ? C17' C18' 1.519(10) . ? P1 F1 1.556(8) . ? P1 F2 1.562(8) . ? P1 F3 1.572(8) . ? P1 F6 1.572(7) . ? P1 F4 1.577(7) . ? P1 F5 1.586(7) . ? P2 F7 1.555(8) . ? P2 F9 1.555(8) . ? P2 F11 1.558(8) . ? P2 F12 1.560(8) . ? P2 F10 1.568(8) . ? P2 F8 1.583(7) . ? C19 Cl1 1.712(9) . ? C19 Cl2' 1.714(9) . ? C19 Cl1' 1.859(8) . ? C19 Cl2 1.860(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 S4 Ag1 O10 118.4(2) . . ? S13 Ag1 O10 72.3(2) . . ? S16 Ag1 O10 118.2(2) . . ? S7 Ag1 O10 72.8(2) . . ? S4 Ag1 O1 72.5(2) . . ? S13 Ag1 O1 117.7(2) . . ? S16 Ag1 O1 71.4(2) . . ? S7 Ag1 O1 118.8(2) . . ? O10 Ag1 O1 70.7(3) . . ? S4 Ag1 S13 168.18(15) . . ? S4 Ag1 S16 93.51(14) . . ? S13 Ag1 S16 84.81(14) . . ? S4 Ag1 S7 84.33(13) . . ? S13 Ag1 S7 94.88(13) . . ? S16 Ag1 S7 168.01(15) . . ? C18 O1 C2 121(2) . . ? C2 O1 C18' 109.6(16) . . ? O1 C2 C3' 113.8(16) . . ? O1 C2 C3 117.0(16) . . ? C3' C2 C3 51.5(16) . . ? C2 C3 S4 113.1(11) . . ? C2 O1 Ag1 109.9(8) . . ? C18 O1 Ag1 107.8(19) . . ? C18' O1 Ag1 112.3(11) . . ? C3 S4 C5 106.1(14) . . ? C3 S4 C5' 128.6(17) . . ? C5 S4 C3' 70.5(11) . . ? C5' S4 C3' 94.8(13) . . ? C3 S4 Ag1 110.7(8) . . ? C5 S4 Ag1 105.8(8) . . ? C5' S4 Ag1 101.4(10) . . ? C3' S4 Ag1 99.1(10) . . ? C6 C5 S4 107.0(17) . . ? C5 C6 S7 120.4(17) . . ? C8 S7 C6' 110.3(14) . . ? C8 S7 C6 129.3(16) . . ? C6' S7 C8' 76.1(13) . . ? C6 S7 C8' 94.9(13) . . ? C8 S7 Ag1 109.8(7) . . ? C6' S7 Ag1 106.7(9) . . ? C6 S7 Ag1 99.5(9) . . ? C8' S7 Ag1 99.0(11) . . ? C9 C8 S7 112.7(12) . . ? C9 O10 Ag1 109.5(8) . . ? C11 O10 Ag1 110.7(8) . . ? O10 C9 C8 120.6(15) . . ? O10 C9 C8' 116.1(18) . . ? C9 O10 C11 112.3(12) . . ? O10 C11 C12' 113.2(17) . . ? O10 C11 C12 115.6(16) . . ? C11 C12 S13 113.2(12) . . ? C12 S13 C14 113.8(16) . . ? C14 S13 C12' 77.3(15) . . ? C12 S13 C14' 129.8(18) . . ? C12' S13 C14' 92.5(14) . . ? C12 S13 Ag1 109.3(9) . . ? C14 S13 Ag1 106.1(10) . . ? C12' S13 Ag1 99.0(10) . . ? C14' S13 Ag1 98.9(11) . . ? C15 C14 S13 112.4(18) . . ? C14 C15 S16 120(2) . . ? C15' S16 C17 101.7(14) . . ? C17 S16 C15 125.7(15) . . ? C15' S16 C17' 70.7(13) . . ? C15 S16 C17' 96.5(13) . . ? C15' S16 Ag1 106.1(8) . . ? C17 S16 Ag1 111.4(10) . . ? C15 S16 Ag1 101.8(9) . . ? C17' S16 Ag1 98.9(11) . . ? C18 C17 S16 110(2) . . ? O1 C18 C17 116(2) . . ? C2 C3' S4 112.3(11) . . ? C6' C5' S4 122.8(19) . . ? C5' C6' S7 108.8(18) . . ? C9 C8' S7 111.2(12) . . ? C11 C12' S13 112.4(12) . . ? C15' C14' S13 124.4(18) . . ? C14' C15' S16 105.5(19) . . ? C18' C17' S16 112.2(16) . . ? O1 C18' C17' 110(2) . . ? F1 P1 F2 92.7(9) . . ? F1 P1 F3 179.7(7) . . ? F2 P1 F3 87.4(8) . . ? F1 P1 F6 88.9(6) . . ? F2 P1 F6 91.0(6) . . ? F3 P1 F6 90.8(6) . . ? F1 P1 F4 88.9(8) . . ? F2 P1 F4 178.3(8) . . ? F3 P1 F4 90.9(6) . . ? F6 P1 F4 89.3(6) . . ? F1 P1 F5 91.0(6) . . ? F2 P1 F5 88.4(6) . . ? F3 P1 F5 89.3(5) . . ? F6 P1 F5 179.4(6) . . ? F4 P1 F5 91.3(5) . . ? F7 P2 F9 178.4(7) . . ? F7 P2 F11 88.3(7) . . ? F9 P2 F11 92.3(7) . . ? F7 P2 F12 89.8(7) . . ? F9 P2 F12 89.7(7) . . ? F11 P2 F12 177.1(7) . . ? F7 P2 F10 93.7(8) . . ? F9 P2 F10 87.8(7) . . ? F11 P2 F10 88.7(7) . . ? F12 P2 F10 89.4(7) . . ? F7 P2 F8 87.6(7) . . ? F9 P2 F8 90.9(6) . . ? F11 P2 F8 91.1(7) . . ? F12 P2 F8 90.9(7) . . ? F10 P2 F8 178.7(8) . . ? Cl1 C19 Cl2' 60.2(6) . . ? Cl2' C19 Cl1' 106.9(7) . . ? Cl1 C19 Cl2 107.5(7) . . ? Cl1' C19 Cl2 153.6(7) . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 1.42 _refine_diff_density_min -1.16 _refine_diff_density_rms 0.21 #===END of CIF data_agpfos _database_code_depnum_ccdc_archive 'CCDC 667820' # 6310 for DH/MS _refine_special_details ; One carbon atom in macrocycle ring was disordered to two anisotropic atoms of C29 and C29', but attempts to develop a disorder model for its adjacent carbon atom C30 failed. The four hydrogen atoms on these two carbon atoms were not included in the refinement model but are in the formula, formula weight, etc. In addition, five fluorine atoms in one PF6- ion were disordered to two anisotropic atoms respectively, but the sixth fluorine was refined as ordered. ; _audit_creation_method 'enCIFer editing of SHELXL97 CIF output' _chemical_name_systematic ? _chemical_name_common (Ag((18)aneS4O2))(PF6)(CH3CN) _chemical_melting_point ? _chemical_formula_moiety '(C12 H24 S4 O2 Ag)(P F6)(C2 H3 N)' _chemical_formula_sum 'C14 H27 Ag F6 N O2 P S4' _chemical_formula_weight 622.45 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' F F 0.0171 0.0103 '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 Orthorhombic _symmetry_space_group_name_H-M 'P n a 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' _cell_length_a 21.0076(4) _cell_length_b 17.5973(6) _cell_length_c 12.5610(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4643.5(3) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 13786 _cell_measurement_theta_min 2.2 _cell_measurement_theta_max 27.4 _exptl_crystal_description lath _exptl_crystal_colour colourless _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.781 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2512 _exptl_absorpt_coefficient_mu 1.356 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.836 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details '(SADABS version 2.05; Bruker, 2003)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART1000 CCD area detector' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% . _diffrn_reflns_number 40728 _diffrn_reflns_av_R_equivalents 0.028 _diffrn_reflns_av_sigmaI/netI 0.026 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.94 _diffrn_reflns_theta_max 27.50 _reflns_number_total 11085 _reflns_number_gt 9163 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART version 5.624 (Bruker, 2001)' _computing_cell_refinement 'Bruker SAINT version 6.36a (Bruker, 2002)' _computing_data_reduction 'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics ' ?' _computing_publication_material 'enCIFer (Allen et al., 2004); PLATON (Spek, 2003)' _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^)+(0.0261P)^2^+5.6954P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.26(2) _refine_ls_number_reflns 10468 _refine_ls_number_parameters 527 _refine_ls_number_restraints 50 _refine_ls_R_factor_all 0.0400 _refine_ls_R_factor_gt 0.0300 _refine_ls_wR_factor_ref 0.0705 _refine_ls_wR_factor_gt 0.0645 _refine_ls_goodness_of_fit_ref 1.04 _refine_ls_restrained_S_all 1.17 _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 Ag1 Ag 0.754856(14) 0.83466(2) 0.99891(3) 0.02943(8) Uani 1 1 d . . . O1 O 0.60817(16) 0.83313(19) 0.9783(3) 0.0405(8) Uani 1 1 d . . . C2 C 0.6030(2) 0.7883(3) 1.0721(4) 0.0409(12) Uani 1 1 d . . . H2A H 0.5584 0.7884 1.0979 0.049 Uiso 1 1 calc R . . H2B H 0.6305 0.8094 1.1288 0.049 Uiso 1 1 calc R . . C3 C 0.6231(2) 0.7092(3) 1.0456(4) 0.0410(12) Uani 1 1 d . . . H3A H 0.5942 0.6888 0.9903 0.049 Uiso 1 1 calc R . . H3B H 0.6182 0.6772 1.1099 0.049 Uiso 1 1 calc R . . S4 S 0.70473(5) 0.70116(6) 0.99826(9) 0.0289(2) Uani 1 1 d . . . C5 C 0.7451(2) 0.6596(2) 1.1119(4) 0.0333(10) Uani 1 1 d . . . H5A H 0.7211 0.6141 1.1348 0.040 Uiso 1 1 calc R . . H5B H 0.7878 0.6424 1.0887 0.040 Uiso 1 1 calc R . . C6 C 0.7533(2) 0.7117(3) 1.2078(4) 0.0354(11) Uani 1 1 d . . . H6A H 0.7746 0.6824 1.2648 0.042 Uiso 1 1 calc R . . H6B H 0.7104 0.7255 1.2342 0.042 Uiso 1 1 calc R . . S7 S 0.79760(5) 0.79840(6) 1.18723(10) 0.0306(2) Uani 1 1 d . . . C8 C 0.8796(2) 0.7656(3) 1.1743(4) 0.0402(11) Uani 1 1 d . . . H8A H 0.9077 0.8012 1.2134 0.048 Uiso 1 1 calc R . . H8B H 0.8834 0.7153 1.2089 0.048 Uiso 1 1 calc R . . C9 C 0.9032(2) 0.7591(3) 1.0624(4) 0.0361(11) Uani 1 1 d . . . H9A H 0.9480 0.7417 1.0621 0.043 Uiso 1 1 calc R . . H9B H 0.8772 0.7215 1.0228 0.043 Uiso 1 1 calc R . . O10 O 0.89846(14) 0.83196(17) 1.0128(3) 0.0356(7) Uani 1 1 d . . . C11 C 0.9194(2) 0.8325(3) 0.9052(4) 0.0372(11) Uani 1 1 d . . . H11A H 0.9082 0.7838 0.8704 0.045 Uiso 1 1 calc R . . H11B H 0.9662 0.8386 0.9026 0.045 Uiso 1 1 calc R . . C12 C 0.88803(19) 0.8971(3) 0.8477(4) 0.0349(10) Uani 1 1 d . . . H12A H 0.9108 0.9077 0.7804 0.042 Uiso 1 1 calc R . . H12B H 0.8894 0.9435 0.8922 0.042 Uiso 1 1 calc R . . S13 S 0.80580(5) 0.87150(6) 0.81978(8) 0.0266(2) Uani 1 1 d . . . C14 C 0.7693(2) 0.9635(3) 0.7975(4) 0.0310(9) Uani 1 1 d . . . H14A H 0.7968 0.9928 0.7485 0.037 Uiso 1 1 calc R . . H14B H 0.7280 0.9555 0.7611 0.037 Uiso 1 1 calc R . . C15 C 0.7574(2) 1.0118(3) 0.8970(4) 0.0315(11) Uani 1 1 d . . . H15A H 0.7377 1.0603 0.8745 0.038 Uiso 1 1 calc R . . H15B H 0.7990 1.0240 0.9296 0.038 Uiso 1 1 calc R . . S16 S 0.70727(5) 0.96935(6) 0.99792(9) 0.0285(2) Uani 1 1 d . . . C17 C 0.6319(2) 0.9610(3) 0.9292(4) 0.0379(11) Uani 1 1 d . . . H17A H 0.6122 1.0118 0.9214 0.045 Uiso 1 1 calc R . . H17B H 0.6388 0.9396 0.8572 0.045 Uiso 1 1 calc R . . C18 C 0.5882(2) 0.9097(3) 0.9918(5) 0.0458(12) Uani 1 1 d . . . H18A H 0.5896 0.9236 1.0682 0.055 Uiso 1 1 calc R . . H18B H 0.5439 0.9157 0.9664 0.055 Uiso 1 1 calc R . . Ag2 Ag 0.743864(14) 0.66814(2) 0.69215(3) 0.03148(8) Uani 1 1 d . A . O19 O 0.59457(15) 0.67058(19) 0.7832(2) 0.0335(7) Uani 1 1 d . A . C20 C 0.5671(2) 0.7375(3) 0.7401(4) 0.0352(10) Uani 1 1 d . . . H20A H 0.5657 0.7772 0.7959 0.042 Uiso 1 1 calc R . . H20B H 0.5228 0.7265 0.7182 0.042 Uiso 1 1 calc R . . C21 C 0.6035(2) 0.7672(3) 0.6458(4) 0.0353(11) Uani 1 1 d . . . H21A H 0.5819 0.8127 0.6166 0.042 Uiso 1 1 calc R . . H21B H 0.6052 0.7280 0.5893 0.042 Uiso 1 1 calc R . . S22 S 0.68412(4) 0.79201(6) 0.68785(9) 0.0264(2) Uani 1 1 d . . . C23 C 0.7167(2) 0.8349(2) 0.5688(3) 0.0333(10) Uani 1 1 d . . . H23A H 0.6855 0.8725 0.5418 0.040 Uiso 1 1 calc R . . H23B H 0.7556 0.8631 0.5888 0.040 Uiso 1 1 calc R . . C24 C 0.7334(2) 0.7809(3) 0.4774(3) 0.0336(11) Uani 1 1 d . . . H24A H 0.7506 0.8113 0.4178 0.040 Uiso 1 1 calc R . . H24B H 0.6937 0.7565 0.4522 0.040 Uiso 1 1 calc R . . S25 S 0.79034(5) 0.70684(6) 0.50904(10) 0.0334(2) Uani 1 1 d . . . C26 C 0.8625(2) 0.7603(4) 0.5346(4) 0.0537(15) Uani 1 1 d . . . H26A H 0.8782 0.7827 0.4673 0.064 Uiso 1 1 calc R . . H26B H 0.8531 0.8024 0.5845 0.064 Uiso 1 1 calc R . . C27 C 0.9133(3) 0.7096(4) 0.5818(5) 0.0656(19) Uani 1 1 d . A . H27A H 0.9128 0.6598 0.5453 0.079 Uiso 1 1 calc R . . H27B H 0.9557 0.7329 0.5703 0.079 Uiso 1 1 calc R . . O28 O 0.90341(16) 0.6991(2) 0.6897(4) 0.0554(10) Uani 1 1 d . . . C29 C 0.9040(6) 0.6128(7) 0.6802(10) 0.042(4) Uiso 0.406(15) 1 d P A 1 C29' C 0.9315(4) 0.6382(5) 0.7568(7) 0.044(3) Uiso 0.594(15) 1 d P A 2 C30 C 0.8862(2) 0.5801(3) 0.7790(5) 0.0511(14) Uani 1 1 d . . . S31 S 0.81357(5) 0.61903(6) 0.83966(9) 0.0305(2) Uani 1 1 d . A . C32 C 0.7706(2) 0.5333(2) 0.8720(3) 0.0292(9) Uani 1 1 d . . . H32A H 0.7991 0.5000 0.9140 0.035 Uiso 1 1 calc R A . H32B H 0.7342 0.5471 0.9181 0.035 Uiso 1 1 calc R . . C33 C 0.7455(2) 0.4880(3) 0.7782(4) 0.0316(11) Uani 1 1 d . A . H33A H 0.7238 0.4423 0.8064 0.038 Uiso 1 1 calc R . . H33B H 0.7824 0.4703 0.7358 0.038 Uiso 1 1 calc R . . S34 S 0.69087(5) 0.53622(6) 0.68904(9) 0.0273(2) Uani 1 1 d . . . C35 C 0.6181(2) 0.5388(3) 0.7667(4) 0.0395(11) Uani 1 1 d . A . H35A H 0.5954 0.4897 0.7591 0.047 Uiso 1 1 calc R . . H35B H 0.6288 0.5457 0.8428 0.047 Uiso 1 1 calc R . . C36 C 0.5751(2) 0.6023(3) 0.7313(4) 0.0359(11) Uani 1 1 d . . . H36A H 0.5779 0.6086 0.6531 0.043 Uiso 1 1 calc R A . H36B H 0.5304 0.5904 0.7499 0.043 Uiso 1 1 calc R . . P1 P 0.94229(5) 0.12545(6) 0.85490(9) 0.0270(2) Uani 1 1 d D . . F1 F 0.98574(13) 0.05328(16) 0.8334(3) 0.0522(8) Uani 1 1 d D . . F2 F 0.97479(15) 0.16823(18) 0.7587(2) 0.0500(8) Uani 1 1 d D . . F3 F 0.89835(15) 0.19689(17) 0.8762(3) 0.0582(9) Uani 1 1 d D . . F4 F 0.90980(13) 0.08203(16) 0.9512(2) 0.0437(7) Uani 1 1 d D . . F5 F 0.99410(15) 0.15879(18) 0.9342(3) 0.0576(9) Uani 1 1 d D . . F6 F 0.88992(13) 0.09169(16) 0.7759(2) 0.0440(7) Uani 1 1 d D . . P2 P 0.57432(6) 1.02453(7) 0.63948(11) 0.0370(3) Uani 1 1 d D . . F7 F 0.6179(3) 0.9552(4) 0.6516(6) 0.068(3) Uiso 0.542(12) 1 d PD B 1 F8 F 0.5360(3) 0.9993(3) 0.7446(4) 0.060(2) Uiso 0.628(10) 1 d PD B 1 F9 F 0.5309(2) 1.1009(3) 0.6395(4) 0.0548(19) Uiso 0.610(9) 1 d PD B 1 F10 F 0.6090(3) 1.0599(4) 0.5439(5) 0.080(3) Uiso 0.565(11) 1 d PD B 1 F11 F 0.5204(4) 0.9842(4) 0.5724(7) 0.068(3) Uiso 0.56(2) 1 d PD B 1 F7' F 0.5809(4) 0.9435(4) 0.6949(7) 0.072(3) Uiso 0.458(12) 1 d PD B 2 F8' F 0.5076(4) 1.0372(5) 0.6826(8) 0.067(4) Uiso 0.372(10) 1 d PD B 2 F9' F 0.5682(4) 1.0958(4) 0.5660(7) 0.069(4) Uiso 0.390(9) 1 d PD B 2 F10' F 0.6420(4) 1.0064(6) 0.5868(9) 0.099(4) Uiso 0.435(11) 1 d PD B 2 F11' F 0.5443(5) 0.9768(4) 0.5439(7) 0.053(3) Uiso 0.44(2) 1 d PD B 2 F12 F 0.61721(18) 1.07008(19) 0.7223(3) 0.0699(10) Uani 1 1 d D B . N1 N 0.8648(2) 0.3780(3) 0.8180(4) 0.0557(12) Uani 1 1 d . . . C37 C 0.9157(3) 0.3673(3) 0.8433(4) 0.0387(11) Uani 1 1 d . . . C38 C 0.9815(3) 0.3527(3) 0.8744(5) 0.0544(14) Uani 1 1 d . . . H38A H 1.0076 0.3454 0.8105 0.082 Uiso 1 1 calc R . . H38B H 0.9833 0.3068 0.9185 0.082 Uiso 1 1 calc R . . H38C H 0.9979 0.3960 0.9151 0.082 Uiso 1 1 calc R . . N2 N 0.1443(3) 1.0304(3) 0.0536(4) 0.0697(15) Uani 1 1 d . . . C39 C 0.0938(3) 1.0073(3) 0.0564(4) 0.0490(14) Uani 1 1 d . . . C40 C 0.0295(3) 0.9746(3) 0.0585(5) 0.0521(14) Uani 1 1 d . . . H40A H 0.0220 0.9505 0.1277 0.078 Uiso 1 1 calc R . . H40B H 0.0255 0.9365 0.0020 0.078 Uiso 1 1 calc R . . H40C H -0.0019 1.0149 0.0473 0.078 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 Ag1 0.02512(15) 0.02909(17) 0.03406(18) 0.01108(16) 0.00209(16) 0.00175(12) O1 0.0426(18) 0.0427(19) 0.036(2) -0.0002(15) 0.0068(14) 0.0001(15) C2 0.027(2) 0.065(3) 0.030(2) 0.002(2) 0.0073(19) -0.004(2) C3 0.035(2) 0.055(3) 0.033(2) 0.009(2) -0.001(2) -0.016(2) S4 0.0354(5) 0.0298(5) 0.0215(5) 0.0005(5) 0.0015(5) -0.0046(4) C5 0.046(3) 0.025(2) 0.029(2) 0.0067(18) -0.001(2) -0.0057(19) C6 0.041(3) 0.037(3) 0.028(2) 0.007(2) -0.0011(19) -0.0078(19) S7 0.0381(5) 0.0270(5) 0.0265(5) -0.0021(5) -0.0026(5) 0.0007(4) C8 0.036(2) 0.041(3) 0.044(3) 0.008(2) -0.014(2) 0.0007(19) C9 0.026(2) 0.030(2) 0.052(3) 0.005(2) -0.004(2) 0.0046(18) O10 0.0383(16) 0.0326(16) 0.0358(17) 0.0085(14) 0.0010(14) 0.0039(13) C11 0.027(2) 0.042(3) 0.043(3) 0.001(2) 0.000(2) 0.002(2) C12 0.025(2) 0.040(3) 0.040(2) 0.005(2) 0.0092(19) -0.0038(18) S13 0.0276(5) 0.0269(5) 0.0254(5) 0.0001(4) 0.0021(4) 0.0000(4) C14 0.039(2) 0.030(2) 0.024(2) 0.0046(18) 0.0046(18) 0.0040(19) C15 0.039(3) 0.025(2) 0.030(2) 0.001(2) 0.0024(19) -0.0015(18) S16 0.0317(5) 0.0296(5) 0.0243(5) -0.0009(5) -0.0008(5) 0.0048(4) C17 0.032(2) 0.040(3) 0.041(3) 0.004(2) -0.004(2) 0.014(2) C18 0.030(2) 0.054(3) 0.053(3) -0.009(3) 0.008(2) 0.009(2) Ag2 0.02700(16) 0.03083(18) 0.03662(19) 0.00923(17) 0.00033(17) 0.00141(12) O19 0.0303(16) 0.0448(19) 0.0254(16) -0.0016(14) -0.0013(13) -0.0029(14) C20 0.026(2) 0.043(3) 0.036(2) 0.001(2) -0.0013(18) 0.0006(19) C21 0.031(2) 0.044(3) 0.031(2) 0.003(2) -0.0110(19) 0.004(2) S22 0.0280(5) 0.0288(5) 0.0224(5) -0.0010(5) -0.0017(4) 0.0025(4) C23 0.048(3) 0.027(2) 0.025(2) -0.0006(18) 0.003(2) -0.002(2) C24 0.044(3) 0.036(3) 0.021(2) 0.0015(19) 0.0028(18) -0.003(2) S25 0.0350(5) 0.0358(6) 0.0293(6) -0.0054(5) 0.0070(5) -0.0047(4) C26 0.040(3) 0.077(4) 0.044(3) 0.006(3) 0.004(2) -0.029(3) C27 0.031(3) 0.110(6) 0.056(4) -0.039(4) 0.008(3) -0.009(3) O28 0.0377(18) 0.043(2) 0.086(3) 0.021(2) 0.008(2) 0.0063(15) C30 0.031(3) 0.056(3) 0.066(4) 0.017(3) 0.012(2) 0.018(2) S31 0.0279(5) 0.0327(6) 0.0308(5) -0.0003(5) -0.0050(4) -0.0007(4) C32 0.035(2) 0.028(2) 0.024(2) 0.0056(18) -0.0009(17) -0.0018(18) C33 0.040(3) 0.026(2) 0.029(2) 0.0019(19) -0.0036(19) 0.0057(18) S34 0.0289(5) 0.0289(5) 0.0241(5) -0.0010(5) -0.0007(5) -0.0022(4) C35 0.031(2) 0.044(3) 0.044(3) 0.006(2) 0.010(2) -0.008(2) C36 0.023(2) 0.048(3) 0.037(2) -0.008(2) 0.0022(18) -0.0063(19) P1 0.0264(5) 0.0267(5) 0.0278(5) -0.0001(5) -0.0001(4) 0.0019(4) F1 0.0522(19) 0.0461(16) 0.0584(19) -0.0013(15) 0.0073(16) 0.0217(13) F2 0.0457(17) 0.0556(19) 0.0487(18) 0.0148(14) 0.0063(13) -0.0141(14) F3 0.061(2) 0.0388(16) 0.074(2) -0.0073(16) 0.0062(17) 0.0191(15) F4 0.0511(17) 0.0508(17) 0.0292(13) 0.0053(13) 0.0051(12) -0.0066(14) F5 0.0537(19) 0.063(2) 0.056(2) -0.0012(16) -0.0198(16) -0.0212(16) F6 0.0457(16) 0.0514(17) 0.0350(15) 0.0035(13) -0.0084(12) -0.0115(14) P2 0.0351(6) 0.0359(6) 0.0402(7) 0.0108(5) -0.0006(5) 0.0025(5) F12 0.082(2) 0.060(2) 0.067(2) 0.0121(18) -0.0232(19) -0.0156(19) N1 0.057(3) 0.050(3) 0.060(3) -0.002(2) -0.001(3) 0.016(2) C37 0.054(3) 0.033(2) 0.029(2) 0.008(2) 0.006(2) 0.007(2) C38 0.053(3) 0.053(3) 0.057(4) 0.011(3) -0.004(3) 0.000(3) N2 0.075(4) 0.083(4) 0.051(3) -0.005(3) -0.012(3) -0.013(3) C39 0.073(4) 0.046(3) 0.029(2) -0.005(2) -0.010(3) 0.014(3) C40 0.053(3) 0.057(3) 0.047(3) 0.003(3) -0.004(3) 0.020(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 S4 2.5746(11) . ? Ag1 S7 2.6094(13) . ? Ag1 S13 2.5745(11) . ? Ag1 S16 2.5724(11) . ? O1 C2 1.421(6) . ? O1 C18 1.422(6) . ? C2 C3 1.493(7) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 S4 1.820(5) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? S4 C5 1.815(5) . ? C5 C6 1.522(7) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 S7 1.806(5) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? S7 C8 1.825(5) . ? C8 C9 1.495(7) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 O10 1.429(5) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? O10 C11 1.422(6) . ? C11 C12 1.499(6) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 S13 1.820(4) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? S13 C14 1.814(5) . ? C14 C15 1.531(7) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 S16 1.809(5) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? S16 C17 1.810(5) . ? C17 C18 1.508(7) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? Ag2 S22 2.5159(10) . ? Ag2 S25 2.5898(12) . ? Ag2 S31 2.5148(11) . ? Ag2 S34 2.5748(11) . ? O19 C20 1.419(6) . ? O19 C36 1.427(5) . ? C20 C21 1.504(6) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 S22 1.827(4) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? S22 C23 1.809(4) . ? C23 C24 1.531(6) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 S25 1.812(5) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? S25 C26 1.813(5) . ? C26 C27 1.512(9) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 O28 1.384(8) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? O28 C29' 1.486(10) . ? O28 C29 1.523(13) . ? C29 C30 1.418(14) . ? C29' C30 1.424(10) . ? C30 S31 1.838(5) . ? S31 C32 1.804(4) . ? C32 C33 1.517(7) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 S34 1.814(5) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? S34 C35 1.814(5) . ? C35 C36 1.504(7) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? P1 F1 1.587(3) . ? P1 F2 1.579(3) . ? P1 F3 1.583(3) . ? P1 F4 1.585(3) . ? P1 F5 1.587(3) . ? P1 F6 1.597(3) . ? P2 F7 1.533(6) . ? P2 F8 1.609(5) . ? P2 F9 1.624(5) . ? P2 F10 1.536(6) . ? P2 F11 1.580(6) . ? P2 F12 1.592(3) . ? P2 F7' 1.593(6) . ? P2 F8' 1.519(7) . ? P2 F9' 1.562(7) . ? P2 F10' 1.601(8) . ? P2 F11' 1.596(6) . ? N1 C37 1.132(6) . ? C37 C38 1.460(7) . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? N2 C39 1.136(8) . ? C39 C40 1.469(8) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? 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 S16 Ag1 S13 85.72(4) . . ? S16 Ag1 S4 132.99(3) . . ? S13 Ag1 S4 113.39(4) . . ? S16 Ag1 S7 111.31(4) . . ? S13 Ag1 S7 135.30(3) . . ? S4 Ag1 S7 85.44(4) . . ? C2 O1 C18 113.9(4) . . ? O1 C2 C3 108.1(4) . . ? O1 C2 H2A 110.1 . . ? C3 C2 H2A 110.1 . . ? O1 C2 H2B 110.1 . . ? C3 C2 H2B 110.1 . . ? H2A C2 H2B 108.4 . . ? C2 C3 S4 114.4(3) . . ? C2 C3 H3A 108.7 . . ? S4 C3 H3A 108.7 . . ? C2 C3 H3B 108.7 . . ? S4 C3 H3B 108.7 . . ? H3A C3 H3B 107.6 . . ? C5 S4 C3 102.4(2) . . ? C5 S4 Ag1 99.99(15) . . ? C3 S4 Ag1 108.25(17) . . ? C6 C5 S4 115.6(3) . . ? C6 C5 H5A 108.4 . . ? S4 C5 H5A 108.4 . . ? C6 C5 H5B 108.4 . . ? S4 C5 H5B 108.4 . . ? H5A C5 H5B 107.4 . . ? C5 C6 S7 116.9(3) . . ? C5 C6 H6A 108.1 . . ? S7 C6 H6A 108.1 . . ? C5 C6 H6B 108.1 . . ? S7 C6 H6B 108.1 . . ? H6A C6 H6B 107.3 . . ? C6 S7 C8 103.4(2) . . ? C6 S7 Ag1 99.13(17) . . ? C8 S7 Ag1 108.77(17) . . ? C9 C8 S7 114.9(3) . . ? C9 C8 H8A 108.6 . . ? S7 C8 H8A 108.6 . . ? C9 C8 H8B 108.6 . . ? S7 C8 H8B 108.6 . . ? H8A C8 H8B 107.5 . . ? O10 C9 C8 108.5(4) . . ? O10 C9 H9A 110.0 . . ? C8 C9 H9A 110.0 . . ? O10 C9 H9B 110.0 . . ? C8 C9 H9B 110.0 . . ? H9A C9 H9B 108.4 . . ? C11 O10 C9 113.5(4) . . ? O10 C11 C12 109.1(4) . . ? O10 C11 H11A 109.9 . . ? C12 C11 H11A 109.9 . . ? O10 C11 H11B 109.9 . . ? C12 C11 H11B 109.9 . . ? H11A C11 H11B 108.3 . . ? C11 C12 S13 108.8(3) . . ? C11 C12 H12A 109.9 . . ? S13 C12 H12A 109.9 . . ? C11 C12 H12B 109.9 . . ? S13 C12 H12B 109.9 . . ? H12A C12 H12B 108.3 . . ? C14 S13 C12 102.1(2) . . ? C14 S13 Ag1 100.59(15) . . ? C12 S13 Ag1 106.76(16) . . ? C15 C14 S13 116.0(3) . . ? C15 C14 H14A 108.3 . . ? S13 C14 H14A 108.3 . . ? C15 C14 H14B 108.3 . . ? S13 C14 H14B 108.3 . . ? H14A C14 H14B 107.4 . . ? C14 C15 S16 116.0(3) . . ? C14 C15 H15A 108.3 . . ? S16 C15 H15A 108.3 . . ? C14 C15 H15B 108.3 . . ? S16 C15 H15B 108.3 . . ? H15A C15 H15B 107.4 . . ? C15 S16 C17 102.0(2) . . ? C15 S16 Ag1 99.07(16) . . ? C17 S16 Ag1 105.51(16) . . ? C18 C17 S16 109.4(3) . . ? C18 C17 H17A 109.8 . . ? S16 C17 H17A 109.8 . . ? C18 C17 H17B 109.8 . . ? S16 C17 H17B 109.8 . . ? H17A C17 H17B 108.2 . . ? O1 C18 C17 109.0(4) . . ? O1 C18 H18A 109.9 . . ? C17 C18 H18A 109.9 . . ? O1 C18 H18B 109.9 . . ? C17 C18 H18B 109.9 . . ? H18A C18 H18B 108.3 . . ? S31 Ag2 S22 127.16(4) . . ? S31 Ag2 S34 87.31(4) . . ? S22 Ag2 S34 124.41(3) . . ? S31 Ag2 S25 121.68(4) . . ? S22 Ag2 S25 86.63(4) . . ? S34 Ag2 S25 112.75(4) . . ? C20 O19 C36 114.0(3) . . ? O19 C20 C21 112.5(4) . . ? O19 C20 H20A 109.1 . . ? C21 C20 H20A 109.1 . . ? O19 C20 H20B 109.1 . . ? C21 C20 H20B 109.1 . . ? H20A C20 H20B 107.8 . . ? C20 C21 S22 109.1(3) . . ? C20 C21 H21A 109.9 . . ? S22 C21 H21A 109.9 . . ? C20 C21 H21B 109.9 . . ? S22 C21 H21B 109.9 . . ? H21A C21 H21B 108.3 . . ? C23 S22 C21 102.2(2) . . ? C23 S22 Ag2 100.99(15) . . ? C21 S22 Ag2 105.19(16) . . ? C24 C23 S22 116.6(3) . . ? C24 C23 H23A 108.1 . . ? S22 C23 H23A 108.1 . . ? C24 C23 H23B 108.1 . . ? S22 C23 H23B 108.1 . . ? H23A C23 H23B 107.3 . . ? C23 C24 S25 115.7(3) . . ? C23 C24 H24A 108.3 . . ? S25 C24 H24A 108.3 . . ? C23 C24 H24B 108.3 . . ? S25 C24 H24B 108.3 . . ? H24A C24 H24B 107.4 . . ? C24 S25 C26 102.6(3) . . ? C24 S25 Ag2 97.75(15) . . ? C26 S25 Ag2 107.12(18) . . ? C27 C26 S25 110.7(4) . . ? C27 C26 H26A 109.5 . . ? S25 C26 H26A 109.5 . . ? C27 C26 H26B 109.5 . . ? S25 C26 H26B 109.5 . . ? H26A C26 H26B 108.1 . . ? O28 C27 C26 110.9(4) . . ? O28 C27 H27A 109.5 . . ? C26 C27 H27A 109.5 . . ? O28 C27 H27B 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 108.1 . . ? C27 O28 C29' 126.3(5) . . ? C27 O28 C29 93.2(6) . . ? C30 C29 O28 109.6(9) . . ? C30 C29' O28 111.3(6) . . ? C29 C30 S31 115.5(6) . . ? C29' C30 S31 111.6(5) . . ? C32 S31 C30 101.3(2) . . ? C32 S31 Ag2 99.31(15) . . ? C30 S31 Ag2 107.80(19) . . ? C33 C32 S31 116.0(3) . . ? C33 C32 H32A 108.3 . . ? S31 C32 H32A 108.3 . . ? C33 C32 H32B 108.3 . . ? S31 C32 H32B 108.3 . . ? H32A C32 H32B 107.4 . . ? C32 C33 S34 117.0(3) . . ? C32 C33 H33A 108.1 . . ? S34 C33 H33A 108.1 . . ? C32 C33 H33B 108.1 . . ? S34 C33 H33B 108.1 . . ? H33A C33 H33B 107.3 . . ? C33 S34 C35 102.3(2) . . ? C33 S34 Ag2 97.98(17) . . ? C35 S34 Ag2 109.50(17) . . ? C36 C35 S34 111.4(3) . . ? C36 C35 H35A 109.3 . . ? S34 C35 H35A 109.3 . . ? C36 C35 H35B 109.3 . . ? S34 C35 H35B 109.3 . . ? H35A C35 H35B 108.0 . . ? O19 C36 C35 108.6(4) . . ? O19 C36 H36A 110.0 . . ? C35 C36 H36A 110.0 . . ? O19 C36 H36B 110.0 . . ? C35 C36 H36B 110.0 . . ? H36A C36 H36B 108.4 . . ? F2 P1 F3 90.17(18) . . ? F2 P1 F4 179.66(19) . . ? F3 P1 F4 90.14(17) . . ? F2 P1 F1 90.15(17) . . ? F3 P1 F1 179.42(18) . . ? F4 P1 F1 89.54(17) . . ? F2 P1 F5 90.42(16) . . ? F3 P1 F5 90.00(19) . . ? F4 P1 F5 89.70(17) . . ? F1 P1 F5 90.48(18) . . ? F2 P1 F6 89.98(16) . . ? F3 P1 F6 89.94(17) . . ? F4 P1 F6 89.91(15) . . ? F1 P1 F6 89.58(17) . . ? F5 P1 F6 179.60(19) . . ? F7 P2 F10 96.7(4) . . ? F7 P2 F11 97.1(4) . . ? F10 P2 F11 96.0(4) . . ? F7 P2 F8 89.9(4) . . ? F10 P2 F8 172.1(4) . . ? F11 P2 F8 87.4(4) . . ? F12 P2 F8 83.5(2) . . ? F7 P2 F9 173.7(3) . . ? F10 P2 F9 86.1(3) . . ? F11 P2 F9 88.2(4) . . ? F12 P2 F9 84.3(2) . . ? F8 P2 F9 87.0(3) . . ? F7 P2 F12 89.9(3) . . ? F10 P2 F12 92.2(3) . . ? F11 P2 F12 168.5(5) . . ? F8' P2 F7' 93.2(5) . . ? F8' P2 F9' 91.0(5) . . ? F9' P2 F7' 169.6(5) . . ? F12 P2 F7' 96.7(3) . . ? F8' P2 F11' 88.9(6) . . ? F9' P2 F11' 86.9(4) . . ? F12 P2 F11' 168.6(5) . . ? F7' P2 F11' 83.8(4) . . ? F8' P2 F10' 175.2(6) . . ? F9' P2 F10' 89.4(5) . . ? F7' P2 F10' 85.6(5) . . ? F11' P2 F10' 86.3(6) . . ? N1 C37 C38 179.0(6) . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? N2 C39 C40 177.7(7) . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? 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 C18 O1 C2 C3 178.0(4) . . . . ? O1 C2 C3 S4 60.3(5) . . . . ? C2 C3 S4 C5 106.0(4) . . . . ? C2 C3 S4 Ag1 0.9(4) . . . . ? S16 Ag1 S4 C5 -127.47(16) . . . . ? S13 Ag1 S4 C5 125.56(16) . . . . ? S7 Ag1 S4 C5 -12.38(16) . . . . ? S16 Ag1 S4 C3 -20.74(18) . . . . ? S13 Ag1 S4 C3 -127.71(17) . . . . ? S7 Ag1 S4 C3 94.35(17) . . . . ? C3 S4 C5 C6 -70.6(4) . . . . ? Ag1 S4 C5 C6 40.8(4) . . . . ? S4 C5 C6 S7 -59.5(5) . . . . ? C5 C6 S7 C8 -72.6(4) . . . . ? C5 C6 S7 Ag1 39.4(4) . . . . ? S16 Ag1 S7 C6 124.51(17) . . . . ? S13 Ag1 S7 C6 -129.22(17) . . . . ? S4 Ag1 S7 C6 -10.16(17) . . . . ? S16 Ag1 S7 C8 -127.84(17) . . . . ? S13 Ag1 S7 C8 -21.56(18) . . . . ? S4 Ag1 S7 C8 97.49(17) . . . . ? C6 S7 C8 C9 99.3(4) . . . . ? Ag1 S7 C8 C9 -5.4(4) . . . . ? S7 C8 C9 O10 58.9(5) . . . . ? C8 C9 O10 C11 -179.7(4) . . . . ? C9 O10 C11 C12 155.8(4) . . . . ? O10 C11 C12 S13 -75.9(4) . . . . ? C11 C12 S13 C14 160.0(3) . . . . ? C11 C12 S13 Ag1 54.8(4) . . . . ? S16 Ag1 S13 C14 -6.40(16) . . . . ? S4 Ag1 S13 C14 129.04(16) . . . . ? S7 Ag1 S13 C14 -122.66(16) . . . . ? S16 Ag1 S13 C12 99.82(16) . . . . ? S4 Ag1 S13 C12 -124.73(16) . . . . ? S7 Ag1 S13 C12 -16.44(17) . . . . ? C12 S13 C14 C15 -74.7(4) . . . . ? Ag1 S13 C14 C15 35.2(4) . . . . ? S13 C14 C15 S16 -58.5(4) . . . . ? C14 C15 S16 C17 -64.2(4) . . . . ? C14 C15 S16 Ag1 43.9(4) . . . . ? S13 Ag1 S16 C15 -16.02(17) . . . . ? S4 Ag1 S16 C15 -134.34(17) . . . . ? S7 Ag1 S16 C15 121.36(17) . . . . ? S13 Ag1 S16 C17 89.26(17) . . . . ? S4 Ag1 S16 C17 -29.06(18) . . . . ? S7 Ag1 S16 C17 -133.36(17) . . . . ? C15 S16 C17 C18 166.6(3) . . . . ? Ag1 S16 C17 C18 63.5(3) . . . . ? C2 O1 C18 C17 141.8(4) . . . . ? S16 C17 C18 O1 -74.9(5) . . . . ? C36 O19 C20 C21 -84.7(4) . . . . ? O19 C20 C21 S22 -61.6(5) . . . . ? C20 C21 S22 C23 -174.4(3) . . . . ? C20 C21 S22 Ag2 80.5(3) . . . . ? S31 Ag2 S22 C23 122.24(17) . . . . ? S34 Ag2 S22 C23 -121.15(16) . . . . ? S25 Ag2 S22 C23 -5.74(16) . . . . ? S31 Ag2 S22 C21 -131.80(16) . . . . ? S34 Ag2 S22 C21 -15.20(17) . . . . ? S25 Ag2 S22 C21 100.22(16) . . . . ? C21 S22 C23 C24 -73.7(4) . . . . ? Ag2 S22 C23 C24 34.7(4) . . . . ? S22 C23 C24 S25 -58.1(5) . . . . ? C23 C24 S25 C26 -66.1(4) . . . . ? C23 C24 S25 Ag2 43.5(4) . . . . ? S31 Ag2 S25 C24 -148.86(16) . . . . ? S22 Ag2 S25 C24 -16.44(16) . . . . ? S34 Ag2 S25 C24 109.65(16) . . . . ? S31 Ag2 S25 C26 -43.1(2) . . . . ? S22 Ag2 S25 C26 89.3(2) . . . . ? S34 Ag2 S25 C26 -144.6(2) . . . . ? C24 S25 C26 C27 169.9(4) . . . . ? Ag2 S25 C26 C27 67.6(4) . . . . ? S25 C26 C27 O28 -80.3(5) . . . . ? C26 C27 O28 C29' 162.3(6) . . . . ? C26 C27 O28 C29 125.6(6) . . . . ? C27 O28 C29 C30 -172.3(7) . . . . ? C29' O28 C29 C30 48.6(7) . . . . ? C27 O28 C29' C30 -103.3(7) . . . . ? C29 O28 C29' C30 -49.1(8) . . . . ? O28 C29 C30 C29' -48.4(7) . . . . ? O28 C29 C30 S31 49.3(9) . . . . ? O28 C29' C30 C29 50.8(8) . . . . ? O28 C29' C30 S31 -54.9(8) . . . . ? C29 C30 S31 C32 131.3(7) . . . . ? C29' C30 S31 C32 -173.7(5) . . . . ? C29 C30 S31 Ag2 27.5(7) . . . . ? C29' C30 S31 Ag2 82.6(5) . . . . ? S22 Ag2 S31 C32 119.08(16) . . . . ? S34 Ag2 S31 C32 -13.33(16) . . . . ? S25 Ag2 S31 C32 -128.53(16) . . . . ? S22 Ag2 S31 C30 -135.7(2) . . . . ? S34 Ag2 S31 C30 91.9(2) . . . . ? S25 Ag2 S31 C30 -23.4(2) . . . . ? C30 S31 C32 C33 -69.0(4) . . . . ? Ag2 S31 C32 C33 41.4(4) . . . . ? S31 C32 C33 S34 -58.9(5) . . . . ? C32 C33 S34 C35 -74.5(4) . . . . ? C32 C33 S34 Ag2 37.6(4) . . . . ? S31 Ag2 S34 C33 -8.86(17) . . . . ? S22 Ag2 S34 C33 -143.35(17) . . . . ? S25 Ag2 S34 C33 114.53(17) . . . . ? S31 Ag2 S34 C35 97.26(18) . . . . ? S22 Ag2 S34 C35 -37.23(19) . . . . ? S25 Ag2 S34 C35 -139.35(18) . . . . ? C33 S34 C35 C36 156.2(4) . . . . ? Ag2 S34 C35 C36 53.0(4) . . . . ? C20 O19 C36 C35 167.2(4) . . . . ? S34 C35 C36 O19 -84.1(4) . . . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 0.72 _refine_diff_density_min -0.46 _refine_diff_density_rms 0.07