data_shelxl _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C67 H56 Ag N2 O5 S Sb3' _chemical_formula_sum 'C67 H56 Ag N2 O5 S Sb3' _chemical_formula_weight 1474.32 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' 'Sb' 'Sb' -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.284(5) _cell_length_b 14.492(5) _cell_length_c 14.643(5) _cell_angle_alpha 86.056(5) _cell_angle_beta 78.750(5) _cell_angle_gamma 80.054(5) _cell_volume 2926.3(18) _cell_formula_units_Z 2 _cell_measurement_temperature 100.05(10) _cell_measurement_reflns_used 7378 _cell_measurement_theta_min 3.1140 _cell_measurement_theta_max 28.2690 _exptl_crystal_description 'rectangles' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.673 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1456 _exptl_absorpt_coefficient_mu 1.788 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_correction_T_min 0.44949 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details 'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'SuperNova (Mo) X-ray Source' _diffrn_radiation_monochromator 'mirror' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.4223 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22829 _diffrn_reflns_av_R_equivalents 0.0568 _diffrn_reflns_av_sigmaI/netI 0.0849 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.94 _diffrn_reflns_theta_max 25.00 _reflns_number_total 10285 _reflns_number_gt 7804 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0504P)^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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10285 _refine_ls_number_parameters 712 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0691 _refine_ls_R_factor_gt 0.0462 _refine_ls_wR_factor_ref 0.1222 _refine_ls_wR_factor_gt 0.1037 _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_restrained_S_all 1.031 _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 0.1918(5) 0.1481(4) 0.4962(5) 0.0227(15) Uani 1 1 d . . . C2 C 0.1442(5) 0.1156(4) 0.4339(5) 0.0285(16) Uani 1 1 d . . . H2 H 0.0808 0.1054 0.4541 0.034 Uiso 1 1 calc R . . C3 C 0.1884(6) 0.0980(5) 0.3431(6) 0.041(2) Uani 1 1 d . . . H3 H 0.1557 0.0745 0.3033 0.049 Uiso 1 1 calc R . . C4 C 0.2825(6) 0.1156(4) 0.3111(5) 0.0369(18) Uani 1 1 d . . . H4 H 0.3127 0.1045 0.2497 0.044 Uiso 1 1 calc R . . C5 C 0.3305(5) 0.1498(5) 0.3721(6) 0.044(2) Uani 1 1 d . . . H5 H 0.3927 0.1632 0.3516 0.052 Uiso 1 1 calc R . . C6 C 0.2852(5) 0.1636(4) 0.4630(5) 0.0293(16) Uani 1 1 d . . . H6 H 0.3188 0.1843 0.5039 0.035 Uiso 1 1 calc R . . C7 C 0.1305(4) 0.0377(4) 0.6939(5) 0.0231(15) Uani 1 1 d . . . C8 C 0.1274(4) -0.0367(4) 0.6407(5) 0.0248(15) Uani 1 1 d . . . H8 H 0.1180 -0.0255 0.5796 0.030 Uiso 1 1 calc R . . C9 C 0.1383(5) -0.1285(4) 0.6779(5) 0.0327(17) Uani 1 1 d . . . H9 H 0.1357 -0.1783 0.6422 0.039 Uiso 1 1 calc R . . C10 C 0.1530(5) -0.1440(4) 0.7694(5) 0.0291(17) Uani 1 1 d . . . H10 H 0.1598 -0.2048 0.7950 0.035 Uiso 1 1 calc R . . C11 C 0.1577(5) -0.0706(4) 0.8223(5) 0.0306(17) Uani 1 1 d . . . H11 H 0.1676 -0.0816 0.8833 0.037 Uiso 1 1 calc R . . C12 C 0.1474(4) 0.0197(4) 0.7837(5) 0.0275(16) Uani 1 1 d . . . H12 H 0.1519 0.0692 0.8189 0.033 Uiso 1 1 calc R . . C13 C -0.0194(4) 0.2068(4) 0.6091(5) 0.0243(15) Uani 1 1 d . . . C14 C -0.0801(5) 0.1382(4) 0.6244(5) 0.0290(16) Uani 1 1 d . . . H14 H -0.0591 0.0798 0.6505 0.035 Uiso 1 1 calc R . . C15 C -0.1706(5) 0.1571(5) 0.6006(5) 0.0333(18) Uani 1 1 d . . . H15 H -0.2103 0.1114 0.6110 0.040 Uiso 1 1 calc R . . C16 C -0.2028(5) 0.2432(5) 0.5617(5) 0.0354(18) Uani 1 1 d . . . H16 H -0.2638 0.2561 0.5459 0.042 Uiso 1 1 calc R . . C17 C -0.1427(5) 0.3101(4) 0.5466(6) 0.0352(19) Uani 1 1 d . . . H17 H -0.1639 0.3685 0.5206 0.042 Uiso 1 1 calc R . . C18 C -0.0520(5) 0.2919(4) 0.5692(5) 0.0286(16) Uani 1 1 d . . . H18 H -0.0124 0.3376 0.5572 0.034 Uiso 1 1 calc R . . C19 C 0.4903(4) 0.1728(4) 0.6062(5) 0.0253(15) Uani 1 1 d . . . C20 C 0.4796(5) 0.2480(4) 0.5428(5) 0.0282(16) Uani 1 1 d . . . H20 H 0.4326 0.3001 0.5591 0.034 Uiso 1 1 calc R . . C21 C 0.5385(5) 0.2460(5) 0.4552(5) 0.0343(19) Uani 1 1 d . . . H21 H 0.5299 0.2966 0.4133 0.041 Uiso 1 1 calc R . . C22 C 0.6102(5) 0.1694(5) 0.4291(5) 0.0349(18) Uani 1 1 d . . . H22 H 0.6505 0.1686 0.3710 0.042 Uiso 1 1 calc R . . C23 C 0.6197(5) 0.0947(5) 0.4922(5) 0.0363(18) Uani 1 1 d . . . H23 H 0.6666 0.0426 0.4756 0.044 Uiso 1 1 calc R . . C24 C 0.5619(5) 0.0953(5) 0.5785(6) 0.0345(18) Uani 1 1 d . . . H24 H 0.5701 0.0438 0.6194 0.041 Uiso 1 1 calc R . . C25 C 0.4469(4) 0.0433(4) 0.7929(5) 0.0233(15) Uani 1 1 d . . . C26 C 0.4087(5) -0.0298(4) 0.7671(5) 0.0256(15) Uani 1 1 d . . . H26 H 0.3660 -0.0185 0.7256 0.031 Uiso 1 1 calc R . . C27 C 0.4332(5) -0.1203(4) 0.8026(5) 0.0254(15) Uani 1 1 d . . . H27 H 0.4086 -0.1696 0.7834 0.030 Uiso 1 1 calc R . . C28 C 0.4945(5) -0.1369(4) 0.8668(5) 0.0303(17) Uani 1 1 d . . . H28 H 0.5109 -0.1972 0.8912 0.036 Uiso 1 1 calc R . . C29 C 0.5313(5) -0.0626(4) 0.8945(5) 0.0300(17) Uani 1 1 d . . . H29 H 0.5713 -0.0734 0.9385 0.036 Uiso 1 1 calc R . . C30 C 0.5092(4) 0.0264(4) 0.8575(5) 0.0263(16) Uani 1 1 d . . . H30 H 0.5354 0.0753 0.8752 0.032 Uiso 1 1 calc R . . C31 C 0.4830(5) 0.2614(4) 0.8034(5) 0.0281(16) Uani 1 1 d . . . C32 C 0.5823(5) 0.2539(5) 0.7731(6) 0.041(2) Uani 1 1 d . . . H32 H 0.6143 0.2123 0.7271 0.049 Uiso 1 1 calc R . . C33 C 0.6332(7) 0.3094(6) 0.8125(7) 0.049(2) Uani 1 1 d . . . H33 H 0.6996 0.3059 0.7921 0.059 Uiso 1 1 calc R . . C34 C 0.5861(7) 0.3686(6) 0.8804(7) 0.057(3) Uani 1 1 d . . . H34 H 0.6207 0.4045 0.9074 0.068 Uiso 1 1 calc R . . C35 C 0.4858(6) 0.3765(5) 0.9105(6) 0.046(2) Uani 1 1 d . . . H35 H 0.4539 0.4176 0.9568 0.055 Uiso 1 1 calc R . . C36 C 0.4346(6) 0.3224(4) 0.8706(5) 0.0341(18) Uani 1 1 d . . . H36 H 0.3679 0.3275 0.8894 0.041 Uiso 1 1 calc R . . C37 C 0.2862(4) 0.4757(4) 0.5681(5) 0.0213(14) Uani 1 1 d . . . C38 C 0.2738(5) 0.4143(5) 0.5045(5) 0.0326(18) Uani 1 1 d . . . H38 H 0.2396 0.3654 0.5252 0.039 Uiso 1 1 calc R . . C39 C 0.3115(5) 0.4249(4) 0.4110(5) 0.0320(17) Uani 1 1 d . . . H39 H 0.3011 0.3841 0.3691 0.038 Uiso 1 1 calc R . . C40 C 0.3650(5) 0.4963(4) 0.3787(5) 0.0297(16) Uani 1 1 d . . . H40 H 0.3907 0.5032 0.3156 0.036 Uiso 1 1 calc R . . C41 C 0.3793(5) 0.5567(4) 0.4417(5) 0.0303(17) Uani 1 1 d . . . H41 H 0.4159 0.6038 0.4211 0.036 Uiso 1 1 calc R . . C42 C 0.3395(5) 0.5478(4) 0.5356(5) 0.0306(17) Uani 1 1 d . . . H42 H 0.3482 0.5899 0.5772 0.037 Uiso 1 1 calc R . . C43 C 0.0817(5) 0.5366(4) 0.7050(5) 0.0284(16) Uani 1 1 d . . . C44 C 0.0056(5) 0.4946(5) 0.6961(6) 0.0358(18) Uani 1 1 d . . . H44 H 0.0122 0.4295 0.7009 0.043 Uiso 1 1 calc R . . C45 C -0.0808(5) 0.5461(5) 0.6803(6) 0.0360(18) Uani 1 1 d . . . H45 H -0.1303 0.5162 0.6704 0.043 Uiso 1 1 calc R . . C46 C -0.0923(5) 0.6417(5) 0.6795(6) 0.0358(18) Uani 1 1 d . . . H46 H -0.1503 0.6773 0.6692 0.043 Uiso 1 1 calc R . . C47 C -0.0180(5) 0.6859(5) 0.6938(6) 0.041(2) Uani 1 1 d . . . H47 H -0.0269 0.7509 0.6950 0.049 Uiso 1 1 calc R . . C48 C 0.0691(5) 0.6337(5) 0.7063(6) 0.0384(19) Uani 1 1 d . . . H48 H 0.1191 0.6633 0.7156 0.046 Uiso 1 1 calc R . . C49 C 0.2823(5) 0.5400(4) 0.7832(5) 0.0262(16) Uani 1 1 d . . . C50 C 0.2278(5) 0.5810(4) 0.8646(5) 0.0308(17) Uani 1 1 d . . . H50 H 0.1633 0.5737 0.8833 0.037 Uiso 1 1 calc R . . C51 C 0.2694(5) 0.6324(5) 0.9177(5) 0.0350(18) Uani 1 1 d . . . H51 H 0.2336 0.6577 0.9730 0.042 Uiso 1 1 calc R . . C52 C 0.3645(5) 0.6456(5) 0.8880(6) 0.0352(19) Uani 1 1 d . . . H52 H 0.3918 0.6824 0.9218 0.042 Uiso 1 1 calc R . . C53 C 0.4187(5) 0.6044(5) 0.8084(6) 0.0371(19) Uani 1 1 d . . . H53 H 0.4829 0.6127 0.7898 0.044 Uiso 1 1 calc R . . C54 C 0.3792(5) 0.5508(4) 0.7556(5) 0.0283(16) Uani 1 1 d . . . H54 H 0.4167 0.5224 0.7026 0.034 Uiso 1 1 calc R . . C55 C 0.1510(5) 0.2953(4) 0.9645(5) 0.0234(15) Uani 1 1 d . . . C56 C 0.1238(5) 0.3879(4) 0.9953(5) 0.0294(16) Uani 1 1 d . . . H56 H 0.0748 0.4273 0.9716 0.035 Uiso 1 1 calc R . . C57 C 0.1673(5) 0.4221(4) 1.0593(5) 0.0300(16) Uani 1 1 d . . . H57 H 0.1485 0.4834 1.0787 0.036 Uiso 1 1 calc R . . C58 C 0.2400(5) 0.3619(5) 1.0939(5) 0.0289(16) Uani 1 1 d . . . C59 C 0.2680(5) 0.2706(4) 1.0687(5) 0.0279(16) Uani 1 1 d . . . H59 H 0.3156 0.2314 1.0946 0.034 Uiso 1 1 calc R . . C60 C 0.2237(4) 0.2375(4) 1.0034(5) 0.0240(15) Uani 1 1 d . . . C61 C -0.0429(5) 0.1981(5) 0.9902(5) 0.0327(17) Uani 1 1 d . . . H61A H -0.0349 0.2199 1.0482 0.049 Uiso 1 1 calc R . . H61B H -0.0081 0.1356 0.9813 0.049 Uiso 1 1 calc R . . H61C H -0.1103 0.1983 0.9913 0.049 Uiso 1 1 calc R . . C62 C 0.2243(5) 0.0745(4) 1.0293(5) 0.0240(15) Uani 1 1 d . . . C63 C 0.1445(5) 0.0855(5) 1.0990(5) 0.0301(16) Uani 1 1 d . . . H63 H 0.1095 0.1448 1.1125 0.036 Uiso 1 1 calc R . . C64 C 0.1163(5) 0.0069(5) 1.1496(6) 0.0359(18) Uani 1 1 d . . . H64 H 0.0614 0.0132 1.1962 0.043 Uiso 1 1 calc R . . C65 C 0.1699(6) -0.0804(5) 1.1305(6) 0.0369(19) Uani 1 1 d . . . H65 H 0.1506 -0.1329 1.1640 0.044 Uiso 1 1 calc R . . C66 C 0.2514(5) -0.0908(4) 1.0626(6) 0.0363(19) Uani 1 1 d . . . H66 H 0.2885 -0.1498 1.0521 0.044 Uiso 1 1 calc R . . C67 C 0.2790(5) -0.0134(4) 1.0093(5) 0.0266(15) Uani 1 1 d . . . H67 H 0.3328 -0.0202 0.9613 0.032 Uiso 1 1 calc R . . N1 N 0.1163(4) 0.2582(3) 0.8940(4) 0.0261(13) Uani 1 1 d . . . N2 N 0.2917(5) 0.3962(5) 1.1590(5) 0.0415(16) Uani 1 1 d . . . O1 O -0.0488(3) 0.3659(3) 0.9218(4) 0.0392(13) Uani 1 1 d . . . O2 O -0.0113(3) 0.2365(3) 0.8129(4) 0.0359(12) Uani 1 1 d . . . O3 O 0.2582(3) 0.1478(3) 0.9730(3) 0.0293(11) Uani 1 1 d . . . O4 O 0.2728(4) 0.4798(4) 1.1749(4) 0.0485(15) Uani 1 1 d . . . O5 O 0.3513(4) 0.3403(4) 1.1928(4) 0.0540(16) Uani 1 1 d . . . S1 S 0.00251(12) 0.27293(11) 0.89768(13) 0.0259(4) Uani 1 1 d . . . Ag1 Ag 0.21241(3) 0.26567(3) 0.74750(4) 0.02266(13) Uani 1 1 d . . . Sb1 Sb 0.12323(3) 0.17841(3) 0.63742(3) 0.02199(12) Uani 1 1 d . . . Sb2 Sb 0.40006(3) 0.18164(3) 0.74090(3) 0.02367(13) Uani 1 1 d . . . Sb3 Sb 0.21873(3) 0.45197(3) 0.70996(3) 0.02420(13) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.027(3) 0.017(3) 0.023(4) -0.003(3) -0.002(3) -0.002(3) C2 0.030(4) 0.026(3) 0.028(5) 0.006(3) -0.001(3) -0.006(3) C3 0.050(5) 0.036(4) 0.039(6) 0.008(4) -0.013(4) -0.008(4) C4 0.053(5) 0.030(4) 0.020(5) 0.000(3) 0.007(4) 0.001(3) C5 0.032(4) 0.033(4) 0.057(7) 0.007(4) 0.008(4) -0.001(3) C6 0.031(4) 0.022(3) 0.032(5) -0.004(3) -0.002(4) 0.000(3) C7 0.020(3) 0.018(3) 0.029(4) 0.002(3) -0.006(3) 0.001(3) C8 0.025(3) 0.028(3) 0.021(4) 0.007(3) -0.004(3) -0.006(3) C9 0.031(4) 0.030(3) 0.036(5) -0.006(3) 0.001(4) -0.008(3) C10 0.035(4) 0.027(3) 0.024(4) 0.012(3) 0.000(3) -0.013(3) C11 0.029(4) 0.034(4) 0.028(5) 0.011(3) -0.003(3) -0.009(3) C12 0.022(3) 0.030(3) 0.031(5) 0.002(3) -0.005(3) -0.007(3) C13 0.022(3) 0.027(3) 0.022(4) -0.005(3) -0.003(3) 0.001(3) C14 0.028(4) 0.026(3) 0.030(5) 0.007(3) -0.003(3) -0.002(3) C15 0.024(4) 0.036(4) 0.043(5) -0.007(3) -0.006(4) -0.010(3) C16 0.022(4) 0.045(4) 0.040(5) -0.005(4) -0.013(4) 0.000(3) C17 0.038(4) 0.029(4) 0.041(5) 0.008(3) -0.018(4) -0.002(3) C18 0.031(4) 0.027(3) 0.030(5) 0.000(3) -0.006(3) -0.011(3) C19 0.021(3) 0.034(3) 0.023(4) 0.005(3) -0.006(3) -0.011(3) C20 0.024(4) 0.032(3) 0.029(5) -0.003(3) -0.006(3) -0.001(3) C21 0.037(4) 0.037(4) 0.034(5) 0.011(4) -0.016(4) -0.015(3) C22 0.034(4) 0.045(4) 0.028(5) -0.002(4) -0.006(4) -0.010(3) C23 0.032(4) 0.042(4) 0.031(5) -0.010(4) 0.002(4) -0.001(3) C24 0.029(4) 0.036(4) 0.036(5) 0.005(3) -0.005(4) 0.000(3) C25 0.017(3) 0.024(3) 0.025(4) -0.007(3) 0.002(3) 0.002(3) C26 0.030(4) 0.024(3) 0.021(4) -0.004(3) -0.004(3) -0.001(3) C27 0.030(4) 0.019(3) 0.028(4) -0.008(3) -0.005(3) -0.005(3) C28 0.027(4) 0.028(3) 0.035(5) 0.004(3) -0.004(3) -0.006(3) C29 0.022(3) 0.039(4) 0.028(5) 0.005(3) -0.005(3) -0.007(3) C30 0.020(3) 0.026(3) 0.032(5) -0.001(3) -0.003(3) -0.004(3) C31 0.029(4) 0.026(3) 0.028(5) 0.005(3) -0.002(3) -0.008(3) C32 0.041(4) 0.043(4) 0.040(6) 0.009(4) -0.012(4) -0.010(4) C33 0.052(5) 0.054(5) 0.053(7) 0.012(5) -0.027(5) -0.028(4) C34 0.083(7) 0.052(5) 0.054(7) 0.024(5) -0.040(6) -0.044(5) C35 0.072(6) 0.044(4) 0.024(5) -0.005(4) -0.003(4) -0.021(4) C36 0.045(4) 0.033(4) 0.028(5) 0.000(3) -0.008(4) -0.016(3) C37 0.019(3) 0.020(3) 0.024(4) -0.005(3) -0.003(3) -0.001(3) C38 0.023(4) 0.036(4) 0.036(5) 0.009(3) -0.004(4) -0.006(3) C39 0.037(4) 0.027(3) 0.036(5) -0.013(3) -0.008(4) -0.008(3) C40 0.023(4) 0.036(4) 0.027(5) -0.002(3) -0.003(3) 0.003(3) C41 0.023(4) 0.033(4) 0.037(5) -0.006(3) -0.007(3) -0.005(3) C42 0.031(4) 0.034(4) 0.029(5) -0.001(3) -0.009(4) -0.008(3) C43 0.030(4) 0.027(3) 0.030(5) 0.004(3) -0.010(3) -0.007(3) C44 0.038(4) 0.029(4) 0.041(5) -0.002(3) -0.008(4) -0.007(3) C45 0.025(4) 0.042(4) 0.044(5) -0.007(4) -0.009(4) -0.006(3) C46 0.017(3) 0.048(4) 0.040(5) -0.002(4) -0.002(3) -0.004(3) C47 0.034(4) 0.030(4) 0.056(6) 0.006(4) -0.010(4) -0.002(3) C48 0.029(4) 0.040(4) 0.048(6) 0.003(4) -0.010(4) -0.010(3) C49 0.024(3) 0.024(3) 0.030(5) 0.004(3) -0.002(3) -0.006(3) C50 0.027(4) 0.030(3) 0.034(5) 0.002(3) -0.003(4) -0.008(3) C51 0.037(4) 0.039(4) 0.029(5) -0.005(3) -0.003(4) -0.009(3) C52 0.042(4) 0.033(4) 0.035(5) 0.004(3) -0.013(4) -0.013(3) C53 0.029(4) 0.046(4) 0.040(5) 0.007(4) -0.010(4) -0.015(3) C54 0.024(4) 0.037(4) 0.023(4) -0.004(3) 0.000(3) -0.007(3) C55 0.026(3) 0.029(3) 0.017(4) -0.004(3) 0.001(3) -0.011(3) C56 0.031(4) 0.027(3) 0.027(5) 0.001(3) -0.005(3) -0.001(3) C57 0.036(4) 0.029(3) 0.026(5) -0.004(3) -0.003(3) -0.011(3) C58 0.028(4) 0.039(4) 0.024(4) -0.010(3) -0.006(3) -0.012(3) C59 0.018(3) 0.036(4) 0.023(4) 0.001(3) 0.004(3) 0.004(3) C60 0.018(3) 0.021(3) 0.029(4) 0.002(3) 0.000(3) 0.002(3) C61 0.029(4) 0.046(4) 0.021(4) 0.003(3) 0.001(3) -0.008(3) C62 0.026(4) 0.027(3) 0.019(4) -0.002(3) -0.006(3) -0.001(3) C63 0.030(4) 0.039(4) 0.022(4) -0.001(3) -0.006(3) -0.006(3) C64 0.025(4) 0.044(4) 0.041(5) 0.000(4) -0.004(4) -0.013(3) C65 0.048(5) 0.035(4) 0.032(5) 0.002(3) -0.005(4) -0.023(4) C66 0.044(4) 0.022(3) 0.046(6) -0.010(3) -0.010(4) -0.008(3) C67 0.024(3) 0.036(4) 0.020(4) -0.004(3) -0.001(3) -0.007(3) N1 0.019(3) 0.032(3) 0.025(4) 0.001(3) 0.004(3) -0.009(2) N2 0.032(4) 0.062(4) 0.032(4) -0.007(3) 0.003(3) -0.018(3) O1 0.027(3) 0.037(3) 0.054(4) 0.001(2) -0.014(3) -0.001(2) O2 0.027(3) 0.058(3) 0.024(3) -0.008(2) 0.002(2) -0.015(2) O3 0.033(3) 0.027(2) 0.021(3) 0.003(2) 0.006(2) 0.002(2) O4 0.059(4) 0.055(3) 0.040(4) -0.005(3) -0.009(3) -0.033(3) O5 0.031(3) 0.093(4) 0.039(4) -0.016(3) -0.015(3) 0.002(3) S1 0.0249(9) 0.0318(9) 0.0209(10) 0.0020(7) -0.0028(8) -0.0070(7) Ag1 0.0224(3) 0.0228(2) 0.0229(3) -0.0007(2) -0.0026(2) -0.0057(2) Sb1 0.0219(2) 0.0228(2) 0.0220(3) -0.00028(18) -0.0043(2) -0.00578(18) Sb2 0.0214(2) 0.0248(2) 0.0243(3) -0.00022(19) -0.0036(2) -0.00314(18) Sb3 0.0229(2) 0.0214(2) 0.0290(3) 0.00184(19) -0.0056(2) -0.00553(18) _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(9) . ? C1 C2 1.388(9) . ? C1 Sb1 2.149(7) . ? C2 C3 1.376(11) . ? C3 C4 1.396(10) . ? C4 C5 1.390(10) . ? C5 C6 1.373(11) . ? C7 C12 1.381(9) . ? C7 C8 1.385(9) . ? C7 Sb1 2.141(5) . ? C8 C9 1.396(8) . ? C9 C10 1.394(10) . ? C10 C11 1.376(9) . ? C11 C12 1.386(8) . ? C13 C18 1.374(8) . ? C13 C14 1.407(8) . ? C13 Sb1 2.124(6) . ? C14 C15 1.382(9) . ? C15 C16 1.378(9) . ? C16 C17 1.381(9) . ? C17 C18 1.376(9) . ? C19 C20 1.390(8) . ? C19 C24 1.405(10) . ? C19 Sb2 2.134(7) . ? C20 C21 1.389(10) . ? C21 C22 1.393(10) . ? C22 C23 1.379(9) . ? C23 C24 1.368(10) . ? C25 C26 1.378(8) . ? C25 C30 1.403(8) . ? C25 Sb2 2.138(6) . ? C26 C27 1.389(8) . ? C27 C28 1.388(9) . ? C28 C29 1.392(8) . ? C29 C30 1.374(8) . ? C31 C36 1.368(10) . ? C31 C32 1.388(10) . ? C31 Sb2 2.149(6) . ? C32 C33 1.393(10) . ? C33 C34 1.355(13) . ? C34 C35 1.401(13) . ? C35 C36 1.384(9) . ? C37 C38 1.387(9) . ? C37 C42 1.401(8) . ? C37 Sb3 2.144(7) . ? C38 C39 1.379(10) . ? C39 C40 1.394(9) . ? C40 C41 1.380(9) . ? C41 C42 1.388(10) . ? C43 C44 1.366(9) . ? C43 C48 1.388(9) . ? C43 Sb3 2.134(7) . ? C44 C45 1.379(9) . ? C45 C46 1.367(9) . ? C46 C47 1.386(9) . ? C47 C48 1.378(10) . ? C49 C54 1.396(9) . ? C49 C50 1.399(10) . ? C49 Sb3 2.138(6) . ? C50 C51 1.387(9) . ? C51 C52 1.387(10) . ? C52 C53 1.378(11) . ? C53 C54 1.387(9) . ? C55 N1 1.404(8) . ? C55 C60 1.404(8) . ? C55 C56 1.410(9) . ? C56 C57 1.382(9) . ? C57 C58 1.388(9) . ? C58 C59 1.369(9) . ? C58 N2 1.472(8) . ? C59 C60 1.395(9) . ? C60 O3 1.380(7) . ? C61 S1 1.769(6) . ? C62 C63 1.369(10) . ? C62 C67 1.392(9) . ? C62 O3 1.394(7) . ? C63 C64 1.391(9) . ? C64 C65 1.377(10) . ? C65 C66 1.369(11) . ? C66 C67 1.391(9) . ? N1 S1 1.593(5) . ? N1 Ag1 2.318(6) . ? N2 O5 1.223(8) . ? N2 O4 1.223(8) . ? O1 S1 1.450(5) . ? O2 S1 1.443(5) . ? Ag1 Sb1 2.7309(8) . ? Ag1 Sb3 2.7312(11) . ? Ag1 Sb2 2.7321(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 C6 C1 C2 117.3(7) . . ? C6 C1 Sb1 120.4(5) . . ? C2 C1 Sb1 122.3(5) . . ? C3 C2 C1 121.7(6) . . ? C2 C3 C4 119.8(7) . . ? C5 C4 C3 119.1(8) . . ? C6 C5 C4 119.4(7) . . ? C5 C6 C1 122.7(7) . . ? C12 C7 C8 119.0(5) . . ? C12 C7 Sb1 118.7(4) . . ? C8 C7 Sb1 122.0(5) . . ? C7 C8 C9 120.7(6) . . ? C10 C9 C8 118.9(6) . . ? C11 C10 C9 120.8(6) . . ? C10 C11 C12 119.2(6) . . ? C7 C12 C11 121.3(6) . . ? C18 C13 C14 118.4(5) . . ? C18 C13 Sb1 119.8(4) . . ? C14 C13 Sb1 121.7(4) . . ? C15 C14 C13 120.3(6) . . ? C16 C15 C14 120.6(6) . . ? C15 C16 C17 118.8(6) . . ? C18 C17 C16 121.3(6) . . ? C13 C18 C17 120.6(5) . . ? C20 C19 C24 117.9(7) . . ? C20 C19 Sb2 118.7(5) . . ? C24 C19 Sb2 123.4(5) . . ? C21 C20 C19 120.6(7) . . ? C20 C21 C22 121.0(6) . . ? C23 C22 C21 118.0(7) . . ? C24 C23 C22 121.7(7) . . ? C23 C24 C19 120.8(6) . . ? C26 C25 C30 119.5(5) . . ? C26 C25 Sb2 118.5(4) . . ? C30 C25 Sb2 121.8(4) . . ? C25 C26 C27 120.7(6) . . ? C28 C27 C26 119.8(5) . . ? C27 C28 C29 119.5(6) . . ? C30 C29 C28 120.7(6) . . ? C29 C30 C25 119.7(6) . . ? C36 C31 C32 121.3(6) . . ? C36 C31 Sb2 118.1(5) . . ? C32 C31 Sb2 120.6(6) . . ? C31 C32 C33 119.0(8) . . ? C34 C33 C32 120.0(8) . . ? C33 C34 C35 120.8(7) . . ? C36 C35 C34 119.4(8) . . ? C31 C36 C35 119.4(7) . . ? C38 C37 C42 118.6(6) . . ? C38 C37 Sb3 115.9(4) . . ? C42 C37 Sb3 125.5(5) . . ? C39 C38 C37 120.7(6) . . ? C38 C39 C40 120.7(6) . . ? C41 C40 C39 119.0(7) . . ? C40 C41 C42 120.6(6) . . ? C41 C42 C37 120.3(6) . . ? C44 C43 C48 119.1(6) . . ? C44 C43 Sb3 119.2(5) . . ? C48 C43 Sb3 121.6(4) . . ? C43 C44 C45 121.7(6) . . ? C46 C45 C44 118.9(6) . . ? C45 C46 C47 120.3(6) . . ? C48 C47 C46 120.2(6) . . ? C47 C48 C43 119.6(6) . . ? C54 C49 C50 119.6(6) . . ? C54 C49 Sb3 121.2(5) . . ? C50 C49 Sb3 118.9(4) . . ? C51 C50 C49 120.3(6) . . ? C52 C51 C50 119.6(8) . . ? C53 C52 C51 120.1(6) . . ? C52 C53 C54 121.1(6) . . ? C53 C54 C49 119.2(7) . . ? N1 C55 C60 117.3(6) . . ? N1 C55 C56 125.5(6) . . ? C60 C55 C56 117.0(6) . . ? C57 C56 C55 122.3(6) . . ? C56 C57 C58 117.8(6) . . ? C59 C58 C57 122.7(6) . . ? C59 C58 N2 117.4(6) . . ? C57 C58 N2 120.0(6) . . ? C58 C59 C60 118.6(6) . . ? O3 C60 C59 118.0(5) . . ? O3 C60 C55 120.4(6) . . ? C59 C60 C55 121.5(6) . . ? C63 C62 C67 121.4(6) . . ? C63 C62 O3 124.3(6) . . ? C67 C62 O3 114.3(6) . . ? C62 C63 C64 119.3(7) . . ? C65 C64 C63 119.8(7) . . ? C66 C65 C64 120.7(6) . . ? C65 C66 C67 120.3(7) . . ? C66 C67 C62 118.5(7) . . ? C55 N1 S1 118.7(5) . . ? C55 N1 Ag1 114.3(4) . . ? S1 N1 Ag1 116.4(3) . . ? O5 N2 O4 124.1(6) . . ? O5 N2 C58 118.6(6) . . ? O4 N2 C58 117.3(6) . . ? C60 O3 C62 117.0(5) . . ? O2 S1 O1 117.0(3) . . ? O2 S1 N1 106.5(3) . . ? O1 S1 N1 115.2(3) . . ? O2 S1 C61 106.8(3) . . ? O1 S1 C61 104.9(3) . . ? N1 S1 C61 105.5(3) . . ? N1 Ag1 Sb1 103.93(12) . . ? N1 Ag1 Sb3 105.12(12) . . ? Sb1 Ag1 Sb3 117.12(2) . . ? N1 Ag1 Sb2 113.74(13) . . ? Sb1 Ag1 Sb2 111.31(3) . . ? Sb3 Ag1 Sb2 105.73(2) . . ? C13 Sb1 C7 101.7(2) . . ? C13 Sb1 C1 95.0(2) . . ? C7 Sb1 C1 98.5(2) . . ? C13 Sb1 Ag1 131.36(18) . . ? C7 Sb1 Ag1 104.41(17) . . ? C1 Sb1 Ag1 120.28(15) . . ? C19 Sb2 C25 98.1(2) . . ? C19 Sb2 C31 97.3(2) . . ? C25 Sb2 C31 101.0(2) . . ? C19 Sb2 Ag1 116.28(16) . . ? C25 Sb2 Ag1 125.92(16) . . ? C31 Sb2 Ag1 113.47(19) . . ? C43 Sb3 C49 100.9(2) . . ? C43 Sb3 C37 97.8(2) . . ? C49 Sb3 C37 102.2(2) . . ? C43 Sb3 Ag1 114.66(15) . . ? C49 Sb3 Ag1 126.27(16) . . ? C37 Sb3 Ag1 110.74(15) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.069 _refine_diff_density_min -0.859 _refine_diff_density_rms 0.162