Electronic Supplementary Material for CrystEngComm This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _publ_contact_author_name 'Prof Gianfranco Ciani' _publ_contact_author_address ; Dipartimento di Chimica Universita di Milano, Strutturale e Stereochimica Inorganica and Centro CNR Via G. Venezian 21 Milano 20133 ITALY ; _publ_contact_author_email DAVIDE.PROSERPIO@ISTM.CNR.IT _publ_section_title ; Four new 2D porous polymeric frames from the self-assembly of Silver triflate and Silver tosylate with free-base and Zn-metallated 5,10,15,20-tetra(4-pyridyl)porphyrin ; loop_ _publ_author_name 'G. Ciani' 'Lucia Carlucci' 'Francesca Porta' 'Davide M. Proserpio' data_1 _database_code_depnum_ccdc_archive 'CCDC 256547' _diffrn_measurement_domega 0.30 _diffrn_measurement_rtime 30 _chemical_formula_sum 'C42 H26 Ag2 F6 N8 O6 S2' _chemical_formula_weight 1132.57 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' 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/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' _cell_length_a 17.974(6) _cell_length_b 19.563(6) _cell_length_c 18.139(6) _cell_angle_alpha 90.00 _cell_angle_beta 114.410(10) _cell_angle_gamma 90.00 _cell_volume 5808(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 799 _cell_measurement_theta_min 3 _cell_measurement_theta_max 18 _exptl_crystal_description block _exptl_crystal_colour brown-orange _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.04 _exptl_crystal_density_diffrn 1.295 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2248 _exptl_absorpt_coefficient_mu 0.809 _exptl_absorpt_correction_type sadabs _exptl_absorpt_correction_T_min 0.76 _exptl_absorpt_correction_T_max 1.00 _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 SMART _diffrn_detector_type CCD_plate _diffrn_measurement_method omega-scan _diffrn_standards_decay_% 5 _diffrn_reflns_number 47519 _diffrn_reflns_av_R_equivalents 0.1227 _diffrn_reflns_av_sigmaI/netI 0.1312 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.04 _diffrn_reflns_theta_max 25.25 _reflns_number_total 10451 _reflns_number_observed 4201 _reflns_observed_criterion >2sigma(I) _computing_structure_solution SIR92 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics SCHAKAL _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^)+(0.0761P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 10451 _refine_ls_number_parameters 595 _refine_ls_number_restraints 60 _refine_ls_R_factor_all 0.1463 _refine_ls_R_factor_obs 0.0553 _refine_ls_wR_factor_all 0.1432 _refine_ls_wR_factor_obs 0.1221 _refine_ls_goodness_of_fit_all 0.764 _refine_ls_restrained_S_all 0.765 _refine_ls_shift/su_max 0.103 _refine_ls_shift/su_mean 0.006 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 -0.05838(4) 0.91163(2) 0.12515(4) 0.1003(3) Uani 1 1 d . . . Ag2 Ag 0.48967(3) 0.42800(3) 0.55029(3) 0.0826(2) Uani 1 1 d . . . C1 C 0.1356(3) 0.4096(3) 0.2560(3) 0.0395(13) Uani 1 1 d . . . C2 C 0.1023(3) 0.3473(3) 0.2216(3) 0.0415(14) Uani 1 1 d . . . C3 C 0.1348(3) 0.2812(3) 0.2558(3) 0.0569(17) Uani 1 1 d . . . H3 H 0.1831 0.2732 0.3012 0.068 Uiso 1 1 calc R . . C4 C 0.0827(3) 0.2342(3) 0.2102(3) 0.0642(18) Uani 1 1 d . . . H4 H 0.0876 0.1871 0.2174 0.077 Uiso 1 1 calc R . . C5 C 0.0169(3) 0.2703(3) 0.1471(3) 0.0451(14) Uani 1 1 d . . . C6 C -0.0524(3) 0.2370(2) 0.0876(3) 0.0437(14) Uani 1 1 d . . . C7 C -0.1165(3) 0.2701(3) 0.0251(3) 0.0447(14) Uani 1 1 d . . . C8 C -0.1838(3) 0.2376(3) -0.0372(3) 0.0580(17) Uani 1 1 d . . . H8 H -0.1960 0.1912 -0.0414 0.070 Uiso 1 1 calc R . . C9 C -0.2268(3) 0.2871(3) -0.0890(3) 0.0551(16) Uani 1 1 d . . . H9 H -0.2743 0.2802 -0.1355 0.066 Uiso 1 1 calc R . . C10 C -0.1887(3) 0.3509(3) -0.0621(3) 0.0429(14) Uani 1 1 d . . . C11 C -0.2106(3) 0.4142(3) -0.0991(3) 0.0382(12) Uani 1 1 d . . . C12 C -0.1722(3) 0.4766(3) -0.0681(3) 0.0373(13) Uani 1 1 d . . . C13 C -0.1936(3) 0.5419(3) -0.1068(3) 0.0424(14) Uani 1 1 d . . . H13 H -0.2325 0.5495 -0.1592 0.051 Uiso 1 1 calc R . . C14 C -0.1496(3) 0.5894(3) -0.0568(3) 0.0464(14) Uani 1 1 d . . . H14 H -0.1519 0.6363 -0.0662 0.056 Uiso 1 1 calc R . . C15 C -0.0968(3) 0.5540(2) 0.0163(3) 0.0356(12) Uani 1 1 d . . . C16 C -0.0419(3) 0.5869(2) 0.0858(3) 0.0370(12) Uani 1 1 d . . . C17 C 0.0180(3) 0.5546(2) 0.1521(3) 0.0360(12) Uani 1 1 d . . . C18 C 0.0789(3) 0.5864(3) 0.2225(3) 0.0466(14) Uani 1 1 d . . . H18 H 0.0823 0.6328 0.2346 0.056 Uiso 1 1 calc R . . C19 C 0.1298(3) 0.5382(3) 0.2675(3) 0.0467(15) Uani 1 1 d . . . H19 H 0.1759 0.5454 0.3153 0.056 Uiso 1 1 calc R . . C20 C 0.1014(3) 0.4735(3) 0.2299(3) 0.0377(13) Uani 1 1 d . . . C111 C 0.2183(3) 0.4091(3) 0.3258(3) 0.0375(13) Uani 1 1 d . . . C112 C 0.2864(3) 0.3865(3) 0.3168(3) 0.0496(15) Uani 1 1 d . . . H112 H 0.2809 0.3670 0.2681 0.060 Uiso 1 1 calc R . . C113 C 0.3630(3) 0.3924(3) 0.3794(3) 0.0605(17) Uani 1 1 d . . . H113 H 0.4084 0.3774 0.3718 0.073 Uiso 1 1 calc R . . C115 C 0.3073(4) 0.4388(3) 0.4602(3) 0.0626(17) Uani 1 1 d . . . H115 H 0.3142 0.4561 0.5104 0.075 Uiso 1 1 calc R . . C116 C 0.2297(3) 0.4349(3) 0.4005(3) 0.0513(15) Uani 1 1 d . . . H116 H 0.1853 0.4494 0.4101 0.062 Uiso 1 1 calc R . . C211 C -0.0562(4) 0.1617(3) 0.0929(3) 0.0548(17) Uani 1 1 d . . . C212 C -0.1145(4) 0.1305(3) 0.1135(4) 0.0629(18) Uani 1 1 d . . . H212 H -0.1540 0.1567 0.1211 0.076 Uiso 1 1 calc R . . C213 C -0.1133(5) 0.0604(3) 0.1227(4) 0.086(2) Uani 1 1 d . . . H213 H -0.1517 0.0401 0.1378 0.103 Uiso 1 1 calc R . . C215 C -0.0042(5) 0.0507(4) 0.0888(4) 0.079(2) Uani 1 1 d . . . H215 H 0.0338 0.0234 0.0801 0.095 Uiso 1 1 calc R . . C216 C -0.0015(4) 0.1197(3) 0.0787(4) 0.0689(19) Uani 1 1 d . . . H216 H 0.0369 0.1383 0.0624 0.083 Uiso 1 1 calc R . . C311 C -0.2824(3) 0.4158(3) -0.1805(3) 0.0412(13) Uani 1 1 d . . . C312 C -0.2816(3) 0.3767(3) -0.2437(3) 0.0522(15) Uani 1 1 d . . . H312 H -0.2385 0.3470 -0.2358 0.063 Uiso 1 1 calc R . . C313 C -0.3471(3) 0.3826(3) -0.3196(3) 0.0588(17) Uani 1 1 d . . . H313 H -0.3479 0.3552 -0.3618 0.071 Uiso 1 1 calc R . . C315 C -0.4090(3) 0.4642(3) -0.2729(4) 0.0645(18) Uani 1 1 d . . . H315 H -0.4519 0.4946 -0.2826 0.077 Uiso 1 1 calc R . . C316 C -0.3476(3) 0.4598(3) -0.1955(3) 0.0504(15) Uani 1 1 d . . . H316 H -0.3501 0.4861 -0.1539 0.060 Uiso 1 1 calc R . . C411 C -0.0479(3) 0.6622(3) 0.0894(3) 0.0412(14) Uani 1 1 d . . . C412 C -0.1209(3) 0.6925(3) 0.0846(3) 0.0518(15) Uani 1 1 d . . . H412 H -0.1662 0.6659 0.0776 0.062 Uiso 1 1 calc R . . C413 C -0.1232(4) 0.7625(3) 0.0904(4) 0.0703(19) Uani 1 1 d . . . H413 H -0.1716 0.7823 0.0867 0.084 Uiso 1 1 calc R . . C415 C 0.0075(4) 0.7738(3) 0.1034(4) 0.0681(19) Uani 1 1 d . . . H415 H 0.0512 0.8014 0.1077 0.082 Uiso 1 1 calc R . . C416 C 0.0156(3) 0.7067(3) 0.0996(3) 0.0531(16) Uani 1 1 d . . . H416 H 0.0653 0.6890 0.1040 0.064 Uiso 1 1 calc R . . N1 N 0.0303(2) 0.33848(19) 0.1551(2) 0.0367(11) Uani 1 1 d . . . N2 N -0.1214(2) 0.3391(2) 0.0097(2) 0.0402(11) Uani 1 1 d . . . N3 N -0.1106(2) 0.48531(19) 0.0075(2) 0.0361(10) Uani 1 1 d . . . N4 N 0.0328(2) 0.48554(19) 0.1596(2) 0.0367(11) Uani 1 1 d . . . N114 N 0.3731(3) 0.4192(3) 0.4501(3) 0.0573(13) Uani 1 1 d . . . N214 N -0.0587(4) 0.0204(3) 0.1105(4) 0.0811(18) Uani 1 1 d . . . N314 N -0.4086(3) 0.4265(3) -0.3338(3) 0.0644(15) Uani 1 1 d . . . N414 N -0.0603(3) 0.8039(2) 0.1012(3) 0.0706(15) Uani 1 1 d . . . C100 C -0.2355(8) 0.8596(7) 0.2277(7) 0.194(7) Uani 1 1 d D . . O11 O -0.0992(4) 0.9004(3) 0.2436(4) 0.153(2) Uani 1 1 d D . . O12 O -0.1335(4) 0.9120(3) 0.3578(4) 0.137(2) Uani 1 1 d D . . O13 O -0.1980(5) 0.9859(3) 0.2431(5) 0.194(3) Uani 1 1 d D . . F11 F -0.2964(5) 0.8692(6) 0.2476(7) 0.325(8) Uani 1 1 d D . . F12 F -0.2058(5) 0.7988(4) 0.2483(5) 0.228(4) Uani 1 1 d D . . F13 F -0.2650(5) 0.8612(5) 0.1478(5) 0.256(4) Uani 1 1 d D . . S1 S -0.15805(16) 0.92143(13) 0.27187(18) 0.1171(8) Uani 1 1 d D . . S2 S 0.61117(11) 0.38260(10) 0.45079(11) 0.0721(5) Uani 1 1 d D . . O21 O 0.6929(2) 0.3963(3) 0.5055(3) 0.1107(18) Uani 1 1 d D . . O22 O 0.5637(3) 0.3478(3) 0.4867(3) 0.1017(16) Uani 1 1 d D . . O23 O 0.5697(3) 0.4385(3) 0.4006(3) 0.1207(19) Uani 1 1 d D . . C200 C 0.6202(6) 0.3193(6) 0.3837(6) 0.125(3) Uani 1 1 d D . . F21 F 0.5518(4) 0.2925(3) 0.3375(3) 0.182(3) Uani 1 1 d D . . F22 F 0.6669(5) 0.2694(4) 0.4270(5) 0.238(4) Uani 1 1 d D . . F23 F 0.6541(5) 0.3445(4) 0.3393(4) 0.225(4) Uani 1 1 d 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 Ag1 0.1132(5) 0.0352(3) 0.1374(6) -0.0002(3) 0.0366(4) 0.0018(3) Ag2 0.0413(3) 0.1270(5) 0.0451(3) -0.0015(3) -0.0166(2) -0.0009(3) C1 0.032(3) 0.051(3) 0.025(3) -0.006(3) 0.002(2) -0.001(3) C2 0.030(3) 0.049(3) 0.034(3) 0.002(3) 0.001(2) 0.007(3) C3 0.043(3) 0.057(4) 0.046(4) 0.016(3) -0.006(3) 0.006(3) C4 0.052(4) 0.044(3) 0.061(4) 0.003(3) -0.011(3) -0.004(3) C5 0.043(3) 0.038(3) 0.040(3) 0.008(3) 0.002(3) 0.005(3) C6 0.044(3) 0.034(3) 0.047(3) 0.002(3) 0.012(3) 0.004(3) C7 0.043(3) 0.035(3) 0.046(3) -0.007(3) 0.008(3) -0.002(3) C8 0.047(4) 0.044(3) 0.055(4) -0.006(3) -0.006(3) -0.016(3) C9 0.044(3) 0.054(4) 0.043(4) -0.007(3) -0.006(3) -0.006(3) C10 0.034(3) 0.041(3) 0.041(3) -0.009(3) 0.003(3) -0.003(3) C11 0.034(3) 0.040(3) 0.033(3) 0.001(3) 0.007(2) 0.004(3) C12 0.031(3) 0.050(3) 0.027(3) 0.000(3) 0.008(2) 0.000(3) C13 0.032(3) 0.048(3) 0.033(3) 0.008(3) -0.001(2) 0.007(3) C14 0.047(3) 0.041(3) 0.039(3) 0.007(3) 0.005(3) 0.004(3) C15 0.033(3) 0.032(3) 0.031(3) -0.001(2) 0.003(2) 0.000(2) C16 0.027(3) 0.035(3) 0.046(3) 0.005(3) 0.012(3) 0.005(2) C17 0.031(3) 0.037(3) 0.035(3) -0.003(3) 0.009(2) -0.002(2) C18 0.048(3) 0.041(3) 0.044(3) -0.008(3) 0.012(3) -0.005(3) C19 0.037(3) 0.044(3) 0.043(3) -0.009(3) 0.000(3) 0.003(3) C20 0.031(3) 0.042(3) 0.036(3) -0.003(3) 0.010(3) -0.005(3) C111 0.026(3) 0.049(3) 0.029(3) -0.002(3) 0.002(2) -0.007(3) C112 0.033(3) 0.072(4) 0.035(3) -0.003(3) 0.006(3) 0.009(3) C113 0.041(4) 0.091(5) 0.039(4) -0.010(3) 0.007(3) 0.007(3) C115 0.058(4) 0.098(5) 0.022(3) -0.006(3) 0.007(3) -0.005(4) C116 0.039(3) 0.078(4) 0.028(3) -0.009(3) 0.005(3) 0.006(3) C211 0.053(4) 0.044(4) 0.046(4) -0.001(3) -0.002(3) -0.006(3) C212 0.058(4) 0.044(4) 0.082(5) -0.001(3) 0.024(4) -0.003(3) C213 0.090(6) 0.043(4) 0.119(6) -0.002(4) 0.037(5) -0.003(4) C215 0.079(5) 0.052(5) 0.091(5) -0.002(4) 0.020(4) 0.018(4) C216 0.068(5) 0.053(4) 0.073(5) 0.001(4) 0.017(4) -0.007(4) C311 0.032(3) 0.057(3) 0.023(3) 0.008(3) 0.001(2) -0.003(3) C312 0.040(3) 0.059(4) 0.041(4) -0.006(3) 0.000(3) 0.001(3) C313 0.042(4) 0.076(4) 0.041(4) -0.004(3) -0.001(3) 0.010(3) C315 0.028(3) 0.099(5) 0.050(4) 0.004(4) 0.000(3) 0.006(3) C316 0.037(3) 0.068(4) 0.032(3) -0.004(3) -0.001(3) 0.005(3) C411 0.040(3) 0.045(3) 0.038(3) 0.000(3) 0.015(3) 0.000(3) C412 0.043(4) 0.036(3) 0.073(4) 0.001(3) 0.021(3) 0.004(3) C413 0.050(4) 0.050(4) 0.103(5) 0.000(4) 0.025(4) 0.009(3) C415 0.063(5) 0.047(4) 0.093(5) 0.003(4) 0.032(4) -0.011(4) C416 0.052(4) 0.038(3) 0.074(4) 0.002(3) 0.031(3) -0.003(3) N1 0.029(2) 0.038(3) 0.029(2) 0.003(2) -0.0020(19) 0.0026(19) N2 0.033(2) 0.037(3) 0.032(2) -0.005(2) -0.005(2) 0.004(2) N3 0.029(2) 0.039(3) 0.033(3) 0.002(2) 0.006(2) -0.0002(19) N4 0.024(2) 0.041(3) 0.033(2) 0.005(2) -0.0007(19) 0.0018(19) N114 0.035(3) 0.089(4) 0.037(3) -0.003(3) 0.003(2) 0.003(3) N214 0.085(5) 0.042(3) 0.099(5) -0.004(3) 0.020(4) -0.002(4) N314 0.038(3) 0.096(4) 0.040(3) 0.002(3) -0.004(2) 0.004(3) N414 0.064(4) 0.048(3) 0.094(4) -0.006(3) 0.028(3) -0.007(3) C100 0.189(15) 0.159(12) 0.152(13) -0.011(11) -0.010(11) 0.017(12) O11 0.126(6) 0.179(7) 0.174(7) 0.001(5) 0.083(5) 0.012(5) O12 0.178(6) 0.106(4) 0.109(5) 0.004(4) 0.042(4) 0.001(4) O13 0.224(8) 0.149(6) 0.214(8) 0.097(6) 0.096(7) 0.085(6) F11 0.170(8) 0.453(17) 0.404(16) -0.144(13) 0.172(10) -0.098(9) F12 0.284(10) 0.176(7) 0.204(8) -0.025(6) 0.079(7) -0.101(7) F13 0.178(7) 0.385(13) 0.140(6) -0.029(7) 0.000(6) 0.000(7) S1 0.1065(19) 0.1071(19) 0.134(2) 0.0281(18) 0.0462(18) 0.0127(16) S2 0.0512(11) 0.0935(13) 0.0644(12) -0.0023(11) 0.0166(10) 0.0004(10) O21 0.050(3) 0.146(5) 0.105(4) -0.029(3) 0.001(3) -0.007(3) O22 0.081(4) 0.152(5) 0.075(3) 0.003(3) 0.036(3) -0.021(3) O23 0.105(4) 0.109(4) 0.100(4) 0.025(3) -0.005(3) 0.007(3) C200 0.126(9) 0.163(10) 0.108(8) -0.030(8) 0.072(8) -0.027(8) F21 0.194(6) 0.229(7) 0.128(5) -0.100(5) 0.071(4) -0.123(5) F22 0.219(8) 0.168(6) 0.287(10) -0.063(6) 0.065(8) 0.062(6) F23 0.270(8) 0.287(9) 0.204(7) -0.151(7) 0.182(7) -0.159(7) _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 N214 2.145(5) 1_565 ? Ag1 N414 2.149(5) . ? Ag1 O11 2.552(6) . ? Ag1 O11 2.858(7) 2 ? Ag2 N114 2.139(4) . ? Ag2 N314 2.142(4) 1_656 ? Ag2 O22 2.614(5) . ? Ag2 O23 3.089(6) 3_666 ? Ag2 Ag2 3.4586(14) 3_666 ? C1 C2 1.387(7) . ? C1 C20 1.388(6) . ? C1 C111 1.503(6) . ? C2 N1 1.367(5) . ? C2 C3 1.448(7) . ? C3 C4 1.329(7) . ? C4 C5 1.444(7) . ? C5 N1 1.353(6) . ? C5 C6 1.425(7) . ? C6 C7 1.396(7) . ? C6 C211 1.479(7) . ? C7 N2 1.374(6) . ? C7 C8 1.419(6) . ? C8 C9 1.348(7) . ? C9 C10 1.410(7) . ? C10 C11 1.386(6) . ? C10 N2 1.382(6) . ? C11 C12 1.401(6) . ? C11 C311 1.506(6) . ? C12 N3 1.370(5) . ? C12 C13 1.432(6) . ? C13 C14 1.311(6) . ? C14 C15 1.449(6) . ? C15 N3 1.364(6) . ? C15 C16 1.395(6) . ? C16 C17 1.391(6) . ? C16 C411 1.481(7) . ? C17 N4 1.373(6) . ? C17 C18 1.435(6) . ? C18 C19 1.332(7) . ? C19 C20 1.428(6) . ? C20 N4 1.379(6) . ? C111 C116 1.378(7) . ? C111 C112 1.374(7) . ? C112 C113 1.379(7) . ? C113 N114 1.326(7) . ? C115 N114 1.327(7) . ? C115 C116 1.369(7) . ? C211 C216 1.386(8) . ? C211 C212 1.391(8) . ? C212 C213 1.382(8) . ? C213 N214 1.344(8) . ? C215 N214 1.335(8) . ? C215 C216 1.366(8) . ? C311 C312 1.383(7) . ? C311 C316 1.388(7) . ? C312 C313 1.399(7) . ? C313 N314 1.338(7) . ? C315 N314 1.331(7) . ? C315 C316 1.383(7) . ? C411 C416 1.385(7) . ? C411 C412 1.409(7) . ? C412 C413 1.375(7) . ? C413 N414 1.339(7) . ? C415 N414 1.340(7) . ? C415 C416 1.326(7) . ? N214 Ag1 2.145(5) 1_545 ? N314 Ag2 2.142(4) 1_454 ? C100 F12 1.294(10) . ? C100 F11 1.301(11) . ? C100 F13 1.322(10) . ? C100 S1 1.766(14) . ? O11 S1 1.413(6) . ? O12 S1 1.446(5) . ? O13 S1 1.438(5) . ? S2 O21 1.418(4) . ? S2 O23 1.421(5) . ? S2 O22 1.439(4) . ? S2 C200 1.790(10) . ? C200 F21 1.280(8) . ? C200 F23 1.291(8) . ? C200 F22 1.316(9) . ? 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 N214 Ag1 N414 161.6(2) 1_565 . ? N214 Ag1 O11 101.7(3) 1_565 . ? N414 Ag1 O11 95.7(2) . . ? N214 Ag1 O11 97.5(2) 1_565 2 ? N414 Ag1 O11 91.2(2) . 2 ? O11 Ag1 O11 79.8(2) . 2 ? N114 Ag2 N314 166.45(19) . 1_656 ? N114 Ag2 O22 94.31(17) . . ? N314 Ag2 O22 92.39(19) 1_656 . ? N114 Ag2 O23 88.80(17) . 3_666 ? N314 Ag2 O23 89.12(18) 1_656 3_666 ? O22 Ag2 O23 159.13(15) . 3_666 ? N114 Ag2 Ag2 84.14(13) . 3_666 ? N314 Ag2 Ag2 107.13(14) 1_656 3_666 ? O22 Ag2 Ag2 94.04(11) . 3_666 ? C2 C1 C20 126.2(4) . . ? C2 C1 C111 117.8(4) . . ? C20 C1 C111 115.9(4) . . ? N1 C2 C1 125.6(4) . . ? N1 C2 C3 109.4(4) . . ? C1 C2 C3 124.7(4) . . ? C4 C3 C2 107.2(5) . . ? C3 C4 C5 106.9(5) . . ? N1 C5 C6 126.3(4) . . ? N1 C5 C4 110.2(4) . . ? C6 C5 C4 123.4(5) . . ? C7 C6 C5 125.0(5) . . ? C7 C6 C211 117.9(5) . . ? C5 C6 C211 117.0(4) . . ? N2 C7 C6 125.6(4) . . ? N2 C7 C8 108.4(4) . . ? C6 C7 C8 125.8(5) . . ? C9 C8 C7 106.7(5) . . ? C8 C9 C10 109.8(5) . . ? C11 C10 N2 124.6(4) . . ? C11 C10 C9 128.6(5) . . ? N2 C10 C9 106.7(4) . . ? C10 C11 C12 126.1(4) . . ? C10 C11 C311 116.7(4) . . ? C12 C11 C311 117.2(4) . . ? N3 C12 C11 124.8(4) . . ? N3 C12 C13 108.8(4) . . ? C11 C12 C13 126.3(4) . . ? C14 C13 C12 109.3(4) . . ? C13 C14 C15 105.9(5) . . ? N3 C15 C16 125.9(4) . . ? N3 C15 C14 110.2(4) . . ? C16 C15 C14 123.8(4) . . ? C15 C16 C17 125.3(4) . . ? C15 C16 C411 117.5(4) . . ? C17 C16 C411 117.2(4) . . ? N4 C17 C16 125.6(4) . . ? N4 C17 C18 107.1(4) . . ? C16 C17 C18 127.3(5) . . ? C19 C18 C17 108.4(5) . . ? C18 C19 C20 108.4(5) . . ? N4 C20 C1 124.7(4) . . ? N4 C20 C19 107.3(4) . . ? C1 C20 C19 128.0(4) . . ? C116 C111 C112 117.1(4) . . ? C116 C111 C1 121.4(5) . . ? C112 C111 C1 121.4(4) . . ? C113 C112 C111 120.7(5) . . ? N114 C113 C112 121.4(6) . . ? N114 C115 C116 123.2(5) . . ? C115 C116 C111 119.2(5) . . ? C216 C211 C212 117.4(5) . . ? C216 C211 C6 121.6(6) . . ? C212 C211 C6 120.9(6) . . ? C213 C212 C211 119.5(6) . . ? N214 C213 C212 122.3(7) . . ? N214 C215 C216 123.4(7) . . ? C215 C216 C211 119.6(7) . . ? C312 C311 C316 118.5(4) . . ? C312 C311 C11 120.2(5) . . ? C316 C311 C11 121.1(5) . . ? C311 C312 C313 118.5(5) . . ? N314 C313 C312 122.3(5) . . ? N314 C315 C316 122.1(6) . . ? C315 C316 C311 119.5(5) . . ? C416 C411 C412 116.0(5) . . ? C416 C411 C16 124.1(5) . . ? C412 C411 C16 119.8(5) . . ? C413 C412 C411 118.1(5) . . ? N414 C413 C412 124.3(6) . . ? N414 C415 C416 123.5(6) . . ? C415 C416 C411 121.8(6) . . ? C5 N1 C2 106.3(4) . . ? C7 N2 C10 108.3(4) . . ? C15 N3 C12 105.8(4) . . ? C17 N4 C20 108.8(4) . . ? C113 N114 C115 118.3(5) . . ? C113 N114 Ag2 123.3(4) . . ? C115 N114 Ag2 118.4(4) . . ? C215 N214 C213 117.7(6) . . ? C215 N214 Ag1 120.8(5) . 1_545 ? C213 N214 Ag1 121.4(6) . 1_545 ? C315 N314 C313 118.9(5) . . ? C315 N314 Ag2 120.8(4) . 1_454 ? C313 N314 Ag2 119.9(4) . 1_454 ? C413 N414 C415 116.1(5) . . ? C413 N414 Ag1 124.4(4) . . ? C415 N414 Ag1 119.2(4) . . ? F12 C100 F11 110.3(13) . . ? F12 C100 F13 105.6(10) . . ? F11 C100 F13 107.4(11) . . ? F12 C100 S1 110.1(9) . . ? F11 C100 S1 111.8(10) . . ? F13 C100 S1 111.4(10) . . ? S1 O11 Ag1 143.1(4) . . ? O11 S1 O13 117.3(4) . . ? O11 S1 O12 114.4(4) . . ? O13 S1 O12 112.8(4) . . ? O11 S1 C100 101.8(5) . . ? O13 S1 C100 104.7(5) . . ? O12 S1 C100 103.6(5) . . ? O21 S2 O23 114.8(3) . . ? O21 S2 O22 114.2(3) . . ? O23 S2 O22 113.7(3) . . ? O21 S2 C200 104.3(4) . . ? O23 S2 C200 105.5(4) . . ? O22 S2 C200 102.6(4) . . ? S2 O22 Ag2 114.9(3) . . ? F21 C200 F23 108.8(8) . . ? F21 C200 F22 106.8(9) . . ? F23 C200 F22 107.9(9) . . ? F21 C200 S2 113.3(7) . . ? F23 C200 S2 111.0(7) . . ? F22 C200 S2 108.8(7) . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 25.25 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.479 _refine_diff_density_min -0.792 _refine_diff_density_rms 0.090 data_2 _database_code_depnum_ccdc_archive 'CCDC 256548' _diffrn_measurement_domega 0.30 _diffrn_measurement_rtime 20 _chemical_formula_sum 'C78 H62 Ag2 Cl4 N12 O6 S2' _chemical_formula_weight 1685.06 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' 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 P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 22.5979(12) _cell_length_b 9.8860(6) _cell_length_c 22.9546(13) _cell_angle_alpha 90.00 _cell_angle_beta 103.113(2) _cell_angle_gamma 90.00 _cell_volume 4994.4(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1004 _cell_measurement_theta_min 3 _cell_measurement_theta_max 24 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.14 _exptl_crystal_density_diffrn 1.120 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1712 _exptl_absorpt_coefficient_mu 0.587 _exptl_absorpt_correction_type sadabs _exptl_absorpt_correction_T_min 0.87 _exptl_absorpt_correction_T_max 1.00 _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 SMART _diffrn_detector_type CCD_plate _diffrn_measurement_method omega-scan _diffrn_standards_decay_% 4 _diffrn_reflns_number 68828 _diffrn_reflns_av_R_equivalents 0.0443 _diffrn_reflns_av_sigmaI/netI 0.0280 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.44 _diffrn_reflns_theta_max 25.04 _reflns_number_total 8836 _reflns_number_gt 5382 _reflns_observed_criterion >2sigma(I) _computing_structure_solution SIR92 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics SCHAKAL _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^)+(0.1719P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 8836 _refine_ls_number_parameters 484 _refine_ls_number_restraints 72 _refine_ls_R_factor_all 0.1018 _refine_ls_R_factor_obs 0.0712 _refine_ls_wR_factor_all 0.2631 _refine_ls_wR_factor_obs 0.2357 _refine_ls_goodness_of_fit_all 1.093 _refine_ls_restrained_S_all 1.166 _refine_ls_shift/su_max 0.033 _refine_ls_shift/su_mean 0.001 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 C7 C 0.4848(2) 0.3882(6) 0.3542(2) 0.0766(14) Uani 1 1 d . A . C8 C 0.3681(2) 0.4802(7) 0.4295(2) 0.0854(17) Uani 1 1 d . . . C9 C 0.5435(2) 0.4025(6) 0.3894(2) 0.0788(15) Uani 1 1 d . . . C10 C 0.2535(3) 0.6602(7) 0.4372(3) 0.102(2) Uani 1 1 d . . . H10 H 0.2783 0.7242 0.4249 0.122 Uiso 1 1 calc R . . C11 C 0.3452(2) 0.5263(6) 0.4781(2) 0.0800(15) Uani 1 1 d . . . C13 C 0.2781(2) 0.5470(7) 0.4665(2) 0.0787(15) Uani 1 1 d . . . C17 C 0.6210(2) 0.4429(6) 0.4653(2) 0.0773(14) Uani 1 1 d . . . C19 C 0.2391(3) 0.4587(8) 0.4845(4) 0.110(2) Uani 1 1 d . . . H19 H 0.2538 0.3806 0.5054 0.132 Uiso 1 1 calc R . . C20 C 0.4316(2) 0.4192(7) 0.3736(2) 0.0846(16) Uani 1 1 d . . . C23 C 0.6458(2) 0.3948(7) 0.4174(3) 0.0866(16) Uani 1 1 d . . . H23 H 0.6868 0.3816 0.4185 0.104 Uiso 1 1 calc R . . C24 C 0.3328(3) 0.4428(8) 0.3726(3) 0.111(2) Uani 1 1 d . . . H24 H 0.2906 0.4434 0.3612 0.133 Uiso 1 1 calc R . . C26 C 0.1772(3) 0.4876(7) 0.4711(4) 0.109(2) Uani 1 1 d . . . H26 H 0.1512 0.4271 0.4839 0.131 Uiso 1 1 calc R . . C27 C 0.3705(3) 0.4064(8) 0.3380(3) 0.102(2) Uani 1 1 d . . . H27 H 0.3593 0.3781 0.2983 0.123 Uiso 1 1 calc R . . C34 C 0.5991(3) 0.3717(7) 0.3700(3) 0.0897(17) Uani 1 1 d . . . H34 H 0.6019 0.3419 0.3323 0.108 Uiso 1 1 calc R . . C45 C 0.1905(3) 0.6801(7) 0.4257(3) 0.0944(19) Uani 1 1 d . . . H45 H 0.1745 0.7584 0.4057 0.113 Uiso 1 1 calc R . . C100 C 0.6490(7) 0.7301(15) 0.3541(6) 0.220(3) Uani 1 1 d U . . H10A H 0.6330 0.7871 0.3808 0.330 Uiso 1 1 calc R . . H10B H 0.6882 0.7625 0.3512 0.330 Uiso 1 1 calc R . . H10C H 0.6526 0.6392 0.3692 0.330 Uiso 1 1 calc R . . C101 C 0.6030(5) 0.7325(10) 0.2878(3) 0.220(3) Uani 1 1 d GU . . C102 C 0.6173(3) 0.6531(9) 0.2430(5) 0.220(3) Uani 1 1 d GU . . H102 H 0.6529 0.6024 0.2507 0.264 Uiso 1 1 calc R . . C103 C 0.5785(4) 0.6495(7) 0.1866(4) 0.180(3) Uani 1 1 d GU . . H103 H 0.5881 0.5964 0.1566 0.216 Uiso 1 1 calc R . . C104 C 0.5253(3) 0.7253(7) 0.1750(3) 0.112(2) Uani 1 1 d GU B . C105 C 0.5110(4) 0.8047(7) 0.2198(4) 0.180(3) Uani 1 1 d GU . . H105 H 0.4754 0.8555 0.2121 0.216 Uiso 1 1 calc R . . C106 C 0.5498(5) 0.8083(9) 0.2762(3) 0.220(3) Uani 1 1 d GU . . H106 H 0.5402 0.8614 0.3062 0.264 Uiso 1 1 calc R . . C200 C 0.5881(2) 0.1503(5) 0.1000(3) 0.0792(16) Uani 1 1 d . A . C201 C 0.6103(3) 0.2738(7) 0.0927(4) 0.123(3) Uani 1 1 d . . . H201 H 0.5951 0.3240 0.0583 0.147 Uiso 1 1 calc R . . C202 C 0.6574(5) 0.3250(9) 0.1387(6) 0.178(5) Uani 1 1 d . . . H202 H 0.6727 0.4106 0.1340 0.214 Uiso 1 1 calc R . . C203 C 0.6809(5) 0.2571(11) 0.1883(6) 0.203(6) Uani 1 1 d . . . H203 H 0.7119 0.2933 0.2180 0.244 Uiso 1 1 calc R . . C204 C 0.6111(4) 0.0794(7) 0.1530(4) 0.133(3) Uani 1 1 d . . . H204 H 0.5945 -0.0035 0.1601 0.160 Uiso 1 1 calc R . . C205 C 0.6582(5) 0.1340(10) 0.1939(5) 0.187(6) Uani 1 1 d . . . C30 C 0.4777(2) 0.3402(6) 0.2921(2) 0.0710(14) Uani 1 1 d . . . C311 C 0.4811(14) 0.1700(18) 0.2202(7) 0.098(6) Uani 0.54(3) 1 d P A 1 H311 H 0.4881 0.0793 0.2134 0.118 Uiso 0.54(3) 1 calc PR A 1 C321 C 0.4908(12) 0.216(2) 0.2795(6) 0.100(6) Uani 0.54(3) 1 d P A 1 H321 H 0.5068 0.1565 0.3106 0.120 Uiso 0.54(3) 1 calc PR A 1 C331 C 0.4574(11) 0.432(2) 0.2441(7) 0.091(5) Uani 0.54(3) 1 d P A 1 H331 H 0.4496 0.5218 0.2515 0.109 Uiso 0.54(3) 1 calc PR A 1 C341 C 0.4498(11) 0.386(2) 0.1874(8) 0.098(6) Uani 0.54(3) 1 d P A 1 H341 H 0.4355 0.4451 0.1558 0.118 Uiso 0.54(3) 1 calc PR A 1 C312 C 0.4517(14) 0.2031(17) 0.2764(8) 0.085(6) Uani 0.46(3) 1 d P A 2 H312 H 0.4414 0.1469 0.3051 0.102 Uiso 0.46(3) 1 calc PR A 2 C322 C 0.4435(13) 0.163(2) 0.2170(8) 0.095(6) Uani 0.46(3) 1 d P A 2 H322 H 0.4252 0.0799 0.2048 0.114 Uiso 0.46(3) 1 calc PR A 2 C332 C 0.4921(15) 0.406(2) 0.2473(8) 0.086(6) Uani 0.46(3) 1 d P A 2 H332 H 0.5097 0.4912 0.2550 0.103 Uiso 0.46(3) 1 calc PR A 2 C342 C 0.4829(13) 0.3583(18) 0.1917(7) 0.072(5) Uani 0.46(3) 1 d P A 2 H342 H 0.4928 0.4153 0.1631 0.087 Uiso 0.46(3) 1 calc PR A 2 N30 N 0.4631(2) 0.2484(6) 0.1749(2) 0.0866(14) Uani 1 1 d . . . N1 N 0.55807(18) 0.4451(5) 0.44817(19) 0.0756(12) Uani 1 1 d . . . N2 N 0.42821(18) 0.4615(5) 0.42938(19) 0.0822(13) Uani 1 1 d . . . N4 N 0.15352(19) 0.5948(6) 0.4415(2) 0.0800(12) Uani 1 1 d . . . N206 N 0.53747(18) 0.0962(5) 0.0589(2) 0.0730(11) Uani 1 1 d . . . H20A H 0.5398 0.0053 0.0602 0.088 Uiso 1 1 calc R A . H20B H 0.5392 0.1223 0.0217 0.088 Uiso 1 1 calc R . . C300 C 0.3437(4) 0.3033(8) -0.0664(4) 0.119(3) Uani 1 1 d . . . H300 H 0.3693 0.2401 -0.0780 0.143 Uiso 1 1 calc R . . C301 C 0.3676(3) 0.3905(7) -0.0180(3) 0.0931(18) Uani 1 1 d . A . C302 C 0.3295(4) 0.4796(8) 0.0000(4) 0.121(3) Uani 1 1 d . . . H302 H 0.3439 0.5395 0.0312 0.146 Uiso 1 1 calc R . . C303 C 0.2675(5) 0.4792(10) -0.0300(6) 0.150(4) Uani 1 1 d . . . C304 C 0.2459(4) 0.3982(11) -0.0790(6) 0.147(4) Uani 1 1 d . . . H304 H 0.2056 0.4042 -0.0997 0.176 Uiso 1 1 calc R . . C305 C 0.2841(6) 0.3092(10) -0.0968(4) 0.138(4) Uani 1 1 d . . . N306 N 0.4270(3) 0.3776(6) 0.0126(3) 0.1049(17) Uani 1 1 d . . . H30A H 0.4374 0.4502 0.0364 0.126 Uiso 1 1 calc R A . H30B H 0.4511 0.3761 -0.0138 0.126 Uiso 1 1 calc R . . O11 O 0.4406(7) 0.6271(12) 0.0948(7) 0.111(4) Uani 0.301(7) 1 d PD B 1 O12 O 0.5130(8) 0.7845(15) 0.0669(8) 0.111(4) Uani 0.301(7) 1 d PD B 1 O13 O 0.4435(8) 0.8586(12) 0.1246(7) 0.111(4) Uani 0.301(7) 1 d PD B 1 O21 O 0.4905(4) 0.5974(8) 0.0760(4) 0.151(2) Uani 0.699(7) 1 d PD B 2 O22 O 0.4137(4) 0.7089(9) 0.1054(4) 0.151(2) Uani 0.70 1 d PD B 2 O23 O 0.4933(5) 0.8312(8) 0.0700(5) 0.151(2) Uani 0.70 1 d PD B 2 S S 0.47590(10) 0.7355(2) 0.10615(10) 0.1198(7) Uani 1 1 d D . . Ag Ag 0.445794(18) 0.16186(6) 0.076901(19) 0.0996(3) Uani 1 1 d . . . Cl Cl 0.6845(3) 0.0458(4) 0.2621(2) 0.329(4) Uani 1 1 d . . . Cl2A Cl 0.2699(3) 0.1839(6) -0.1547(3) 0.140(3) Uani 0.416(6) 1 d P . . Cl2B Cl 0.2221(3) 0.5943(6) 0.0065(5) 0.235(4) Uani 0.584(6) 1 d P . . 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 C7 0.062(3) 0.108(4) 0.056(3) -0.015(3) 0.006(2) 0.014(3) C8 0.048(2) 0.138(5) 0.067(3) -0.021(3) 0.005(2) 0.024(3) C9 0.061(3) 0.114(4) 0.062(3) -0.017(3) 0.014(2) 0.019(3) C10 0.061(3) 0.129(5) 0.116(5) 0.024(4) 0.021(4) 0.005(3) C11 0.053(3) 0.115(4) 0.069(3) -0.014(3) 0.009(2) 0.020(3) C13 0.053(3) 0.110(4) 0.073(3) -0.014(3) 0.012(2) 0.020(3) C17 0.049(2) 0.109(4) 0.073(3) -0.018(3) 0.013(2) 0.014(3) C19 0.065(3) 0.118(5) 0.143(6) 0.024(5) 0.012(4) 0.021(4) C20 0.057(3) 0.133(5) 0.058(3) -0.023(3) 0.002(2) 0.013(3) C23 0.051(3) 0.134(5) 0.075(3) -0.020(3) 0.017(3) 0.019(3) C24 0.053(3) 0.185(7) 0.085(4) -0.045(4) -0.005(3) 0.020(4) C26 0.054(3) 0.119(5) 0.153(7) 0.014(5) 0.020(4) 0.004(3) C27 0.060(3) 0.170(6) 0.068(3) -0.041(4) -0.003(3) 0.017(4) C34 0.069(3) 0.129(5) 0.073(3) -0.023(3) 0.020(3) 0.015(3) C45 0.054(3) 0.119(5) 0.111(5) 0.017(4) 0.021(3) 0.025(3) C100 0.231(5) 0.219(5) 0.192(5) 0.002(4) 0.009(4) -0.036(4) C101 0.231(5) 0.219(5) 0.192(5) 0.002(4) 0.009(4) -0.036(4) C102 0.231(5) 0.219(5) 0.192(5) 0.002(4) 0.009(4) -0.036(4) C103 0.202(6) 0.175(5) 0.159(6) 0.007(5) 0.030(5) -0.006(5) C104 0.149(6) 0.089(4) 0.099(4) 0.007(4) 0.034(4) -0.019(4) C105 0.202(6) 0.175(5) 0.159(6) 0.007(5) 0.030(5) -0.006(5) C106 0.231(5) 0.219(5) 0.192(5) 0.002(4) 0.009(4) -0.036(4) C200 0.053(3) 0.075(4) 0.100(4) 0.000(3) -0.003(3) 0.000(2) C201 0.097(5) 0.098(5) 0.144(7) 0.044(5) -0.034(4) -0.035(4) C202 0.152(9) 0.121(7) 0.220(13) 0.043(7) -0.045(8) -0.069(6) C203 0.168(9) 0.128(7) 0.233(12) 0.042(7) -0.123(9) -0.062(7) C204 0.120(6) 0.095(5) 0.146(7) 0.034(5) -0.051(5) -0.024(4) C205 0.163(9) 0.139(7) 0.191(11) 0.061(7) -0.103(8) -0.052(6) C30 0.059(3) 0.097(4) 0.057(3) -0.010(3) 0.013(2) 0.011(3) C311 0.128(17) 0.103(10) 0.064(8) -0.009(6) 0.025(10) 0.041(11) C321 0.103(14) 0.130(12) 0.060(7) 0.000(7) 0.005(8) 0.038(11) C331 0.091(12) 0.108(11) 0.074(8) -0.014(7) 0.019(8) 0.002(9) C341 0.083(11) 0.130(14) 0.082(10) 0.021(8) 0.018(9) -0.009(10) C312 0.106(16) 0.087(9) 0.068(8) -0.011(6) 0.032(10) -0.005(10) C322 0.090(14) 0.115(12) 0.075(9) -0.030(8) 0.008(10) 0.018(11) C332 0.117(17) 0.067(10) 0.081(10) -0.014(7) 0.037(12) -0.034(11) C342 0.098(14) 0.070(9) 0.049(6) -0.016(6) 0.018(8) -0.029(9) N30 0.081(3) 0.127(4) 0.053(3) -0.010(3) 0.018(2) 0.005(3) N1 0.054(2) 0.106(3) 0.062(2) -0.022(2) 0.0041(18) 0.022(2) N2 0.052(2) 0.129(4) 0.064(2) -0.022(2) 0.0085(19) 0.019(2) N4 0.049(2) 0.112(4) 0.079(3) -0.005(3) 0.015(2) 0.011(3) N206 0.061(2) 0.084(3) 0.073(3) -0.001(2) 0.013(2) -0.006(2) C300 0.126(6) 0.123(6) 0.101(5) 0.023(4) 0.013(5) -0.037(5) C301 0.088(4) 0.098(4) 0.088(4) 0.012(3) 0.009(4) -0.012(4) C302 0.103(5) 0.098(5) 0.158(8) 0.009(5) 0.019(5) -0.020(4) C303 0.110(6) 0.121(7) 0.213(12) 0.037(7) 0.025(7) -0.004(5) C304 0.096(6) 0.127(7) 0.189(11) 0.019(7) -0.027(6) -0.039(6) C305 0.155(9) 0.124(7) 0.113(6) 0.033(5) -0.016(6) -0.059(6) N306 0.095(4) 0.122(4) 0.093(4) 0.007(3) 0.012(3) -0.020(3) O11 0.150(10) 0.100(7) 0.090(6) 0.014(5) 0.037(6) 0.042(6) O12 0.150(10) 0.100(7) 0.090(6) 0.014(5) 0.037(6) 0.042(6) O13 0.150(10) 0.100(7) 0.090(6) 0.014(5) 0.037(6) 0.042(6) O21 0.176(6) 0.138(4) 0.126(4) -0.013(3) 0.009(4) -0.038(4) O22 0.176(6) 0.138(4) 0.126(4) -0.013(3) 0.009(4) -0.038(4) O23 0.176(6) 0.138(4) 0.126(4) -0.013(3) 0.009(4) -0.038(4) S 0.1211(16) 0.1318(17) 0.1051(14) 0.0374(13) 0.0228(12) -0.0085(13) Ag 0.0519(3) 0.1804(7) 0.0651(3) -0.0177(3) 0.0105(2) -0.0112(2) Cl 0.369(6) 0.233(4) 0.250(4) 0.118(3) -0.213(4) -0.125(4) Cl2A 0.140(5) 0.173(5) 0.111(4) -0.022(3) 0.035(3) -0.037(4) Cl2B 0.140(4) 0.165(4) 0.393(12) 0.024(6) 0.046(5) 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 C7 C9 1.396(7) . ? C7 C20 1.407(7) . ? C7 C30 1.478(7) . ? C8 N2 1.371(6) . ? C8 C11 1.407(7) . ? C8 C24 1.419(8) . ? C9 N1 1.379(7) . ? C9 C34 1.459(7) . ? C10 C13 1.357(8) . ? C10 C45 1.401(9) . ? C11 C17 1.383(7) 3_666 ? C11 C13 1.493(7) . ? C13 C19 1.369(9) . ? C17 C11 1.383(7) 3_666 ? C17 N1 1.387(6) . ? C17 C23 1.425(7) . ? C19 C26 1.392(9) . ? C20 N2 1.366(7) . ? C20 C27 1.442(7) . ? C23 C34 1.353(8) . ? C24 C27 1.339(8) . ? C26 N4 1.306(8) . ? C45 N4 1.296(8) . ? C100 C101 1.637(15) . ? C101 C102 1.3900 . ? C101 C106 1.3900 . ? C102 C103 1.3900 . ? C103 C104 1.3900 . ? C104 C105 1.3900 . ? C104 S 1.719(6) . ? C105 C106 1.3900 . ? C200 C201 1.345(8) . ? C200 C204 1.396(9) . ? C200 N206 1.414(7) . ? C201 C202 1.413(12) . ? C202 C203 1.325(14) . ? C203 C205 1.338(12) . ? C204 C205 1.361(10) . ? C205 Cl 1.774(10) . ? C30 C321 1.313(17) . ? C30 C332 1.317(18) . ? C30 C331 1.420(19) . ? C30 C312 1.488(19) . ? C311 N30 1.287(17) . ? C311 C321 1.40(2) . ? C331 C341 1.35(2) . ? C341 N30 1.44(2) . ? C312 C322 1.39(2) . ? C322 N30 1.43(3) . ? C332 C342 1.33(2) . ? C342 N30 1.205(15) . ? N30 Ag 2.355(4) . ? N4 Ag 2.286(4) 2 ? N206 Ag 2.297(4) . ? C300 C305 1.370(13) . ? C300 C301 1.413(11) . ? C301 C302 1.359(10) . ? C301 N306 1.374(8) . ? C302 C303 1.415(13) . ? C303 C304 1.375(15) . ? C303 Cl2B 1.854(13) . ? C304 C305 1.359(15) . ? C305 Cl2A 1.792(12) . ? N306 Ag 2.574(6) . ? O11 S 1.326(12) . ? O12 S 1.447(11) . ? O13 S 1.528(10) . ? O21 S 1.598(8) . ? O22 S 1.425(9) . ? O23 S 1.373(9) . ? Ag N4 2.286(4) 2_545 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C9 C7 C20 124.3(5) . . ? C9 C7 C30 118.2(5) . . ? C20 C7 C30 117.6(5) . . ? N2 C8 C11 126.1(5) . . ? N2 C8 C24 108.3(5) . . ? C11 C8 C24 125.7(5) . . ? N1 C9 C7 125.6(5) . . ? N1 C9 C34 109.4(5) . . ? C7 C9 C34 125.0(5) . . ? C13 C10 C45 119.6(6) . . ? C17 C11 C8 126.2(4) 3_666 . ? C17 C11 C13 117.4(4) 3_666 . ? C8 C11 C13 116.4(5) . . ? C10 C13 C19 117.1(5) . . ? C10 C13 C11 119.2(6) . . ? C19 C13 C11 123.7(6) . . ? C11 C17 N1 125.1(5) 3_666 . ? C11 C17 C23 124.6(4) 3_666 . ? N1 C17 C23 110.1(5) . . ? C13 C19 C26 119.1(6) . . ? N2 C20 C7 126.6(5) . . ? N2 C20 C27 108.0(5) . . ? C7 C20 C27 125.3(5) . . ? C34 C23 C17 107.8(5) . . ? C27 C24 C8 108.4(5) . . ? N4 C26 C19 123.6(6) . . ? C24 C27 C20 107.2(5) . . ? C23 C34 C9 106.7(5) . . ? N4 C45 C10 123.2(6) . . ? C102 C101 C106 120.0 . . ? C102 C101 C100 118.3(10) . . ? C106 C101 C100 121.6(10) . . ? C103 C102 C101 120.0 . . ? C104 C103 C102 120.0 . . ? C103 C104 C105 120.0 . . ? C103 C104 S 124.1(5) . . ? C105 C104 S 115.8(5) . . ? C106 C105 C104 120.0 . . ? C105 C106 C101 120.0 . . ? C201 C200 C204 119.3(6) . . ? C201 C200 N206 121.8(6) . . ? C204 C200 N206 118.5(5) . . ? C200 C201 C202 118.1(7) . . ? C203 C202 C201 123.2(7) . . ? C202 C203 C205 117.1(8) . . ? C205 C204 C200 118.6(7) . . ? C203 C205 C204 123.5(8) . . ? C203 C205 Cl 118.2(7) . . ? C204 C205 Cl 117.8(7) . . ? C321 C30 C332 100.7(11) . . ? C321 C30 C331 118.5(10) . . ? C332 C30 C331 34.2(9) . . ? C321 C30 C7 122.2(8) . . ? C332 C30 C7 127.1(9) . . ? C331 C30 C7 119.3(9) . . ? C321 C30 C312 35.9(7) . . ? C332 C30 C312 114.6(10) . . ? C331 C30 C312 110.7(11) . . ? C7 C30 C312 118.3(7) . . ? N30 C311 C321 122.8(14) . . ? C30 C321 C311 121.4(14) . . ? C341 C331 C30 118.8(16) . . ? C331 C341 N30 121.5(16) . . ? C322 C312 C30 117.1(15) . . ? C312 C322 N30 119.9(17) . . ? C30 C332 C342 124.0(14) . . ? N30 C342 C332 126.3(15) . . ? C342 N30 C311 104.9(12) . . ? C342 N30 C322 117.9(11) . . ? C311 N30 C322 35.6(9) . . ? C342 N30 C341 33.0(9) . . ? C311 N30 C341 116.8(11) . . ? C322 N30 C341 108.4(11) . . ? C342 N30 Ag 127.0(8) . . ? C311 N30 Ag 120.5(8) . . ? C322 N30 Ag 114.9(8) . . ? C341 N30 Ag 122.5(8) . . ? C9 N1 C17 106.0(4) . . ? C20 N2 C8 108.0(4) . . ? C45 N4 C26 117.4(5) . . ? C45 N4 Ag 115.3(4) . 2 ? C26 N4 Ag 126.9(4) . 2 ? C200 N206 Ag 113.5(4) . . ? C305 C300 C301 122.0(10) . . ? C302 C301 N306 121.2(7) . . ? C302 C301 C300 118.7(8) . . ? N306 C301 C300 120.0(8) . . ? C301 C302 C303 118.4(9) . . ? C304 C303 C302 121.8(10) . . ? C304 C303 Cl2B 126.7(9) . . ? C302 C303 Cl2B 111.5(9) . . ? C305 C304 C303 119.5(9) . . ? C304 C305 C300 119.5(10) . . ? C304 C305 Cl2A 130.7(9) . . ? C300 C305 Cl2A 109.8(10) . . ? C301 N306 Ag 112.6(4) . . ? O11 S O23 132.8(9) . . ? O11 S O22 45.6(7) . . ? O23 S O22 122.4(7) . . ? O11 S O12 123.8(9) . . ? O23 S O12 26.8(7) . . ? O22 S O12 139.7(9) . . ? O11 S O13 113.1(9) . . ? O23 S O13 80.7(7) . . ? O22 S O13 67.6(7) . . ? O12 S O13 106.7(7) . . ? O11 S O21 53.1(7) . . ? O23 S O21 102.2(5) . . ? O22 S O21 97.9(5) . . ? O12 S O21 79.1(7) . . ? O13 S O21 163.5(8) . . ? O11 S C104 111.7(7) . . ? O23 S C104 112.4(5) . . ? O22 S C104 115.7(5) . . ? O12 S C104 104.2(9) . . ? O13 S C104 92.5(7) . . ? O21 S C104 101.1(4) . . ? N4 Ag N206 140.60(19) 2_545 . ? N4 Ag N30 102.99(18) 2_545 . ? N206 Ag N30 108.30(16) . . ? N4 Ag N306 96.17(18) 2_545 . ? N206 Ag N306 99.71(18) . . ? N30 Ag N306 102.5(2) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.04 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.781 _refine_diff_density_min -0.692 _refine_diff_density_rms 0.086 data_3 _database_code_depnum_ccdc_archive 'CCDC 256549' _diffrn_measurement_domega 0.30 _diffrn_measurement_rtime 20 _chemical_formula_sum 'C89 H57 Ag2 F6 N17 O6 S2 Zn2' _chemical_formula_weight 1985.12 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' 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' Zn Zn 0.2839 1.4301 '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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/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 24.888(9) _cell_length_b 15.171(5) _cell_length_c 32.904(11) _cell_angle_alpha 90.00 _cell_angle_beta 98.900(10) _cell_angle_gamma 90.00 _cell_volume 12274(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 832 _cell_measurement_theta_min 3 _cell_measurement_theta_max 19 _exptl_crystal_description plate _exptl_crystal_colour brown _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.06 _exptl_crystal_density_diffrn 1.074 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3992 _exptl_absorpt_coefficient_mu 0.789 _exptl_absorpt_correction_type sadabs _exptl_absorpt_correction_T_min 0.79 _exptl_absorpt_correction_T_max 1.00 _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 SMART _diffrn_detector_type CCD_plate _diffrn_measurement_method omega-scan _diffrn_standards_decay_% 8 _diffrn_reflns_number 95734 _diffrn_reflns_av_R_equivalents 0.1022 _diffrn_reflns_av_sigmaI/netI 0.0727 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 0.96 _diffrn_reflns_theta_max 23.10 _reflns_number_total 17207 _reflns_number_observed 9267 _reflns_observed_criterion >2sigma(I) _computing_structure_solution SIR92 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics SCHAKAL _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^)+(0.0871P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 17207 _refine_ls_number_parameters 1078 _refine_ls_number_restraints 153 _refine_ls_R_factor_all 0.0970 _refine_ls_R_factor_gt 0.0611 _refine_ls_wR_factor_ref 0.1628 _refine_ls_wR_factor_gt 0.1534 _refine_ls_goodness_of_fit_ref 0.868 _refine_ls_restrained_S_all 0.879 _refine_ls_shift/su_max 0.008 _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 Zn1 Zn 0.85483(3) -0.31142(4) 0.30767(2) 0.03100(18) Uani 1 1 d . . . Zn2 Zn 0.75710(3) -0.17460(4) -0.15181(2) 0.03206(19) Uani 1 1 d . . . Ag1 Ag 0.82895(2) 0.20062(3) 0.099020(17) 0.05241(18) Uani 1 1 d . . . Ag2 Ag 0.82085(4) 0.18764(4) 0.50034(2) 0.0925(3) Uani 1 1 d . . . C11S C 0.7960(5) 0.1311(7) 0.5882(3) 0.165(5) Uiso 1 1 d G . . C12S C 0.7397(5) 0.1272(7) 0.5856(3) 0.141(4) Uiso 1 1 d G . . H12S H 0.7181 0.1709 0.5715 0.169 Uiso 1 1 calc R . . C13S C 0.7158(4) 0.0580(9) 0.6039(4) 0.223(8) Uiso 1 1 d GD . . C14S C 0.7481(7) -0.0073(7) 0.6249(4) 0.270(10) Uiso 1 1 d G . . H14S H 0.7321 -0.0536 0.6372 0.324 Uiso 1 1 calc R . . C15S C 0.8043(6) -0.0034(8) 0.6275(3) 0.335(13) Uiso 1 1 d G . . H15S H 0.8260 -0.0471 0.6415 0.402 Uiso 1 1 calc R . . C16S C 0.8283(3) 0.0658(10) 0.6091(4) 0.268(10) Uiso 1 1 d G . . H16S H 0.8659 0.0684 0.6109 0.321 Uiso 1 1 calc R . . N11S N 0.8151(5) 0.2014(7) 0.5671(4) 0.177(5) Uiso 1 1 d . . . H11A H 0.8485 0.2151 0.5802 0.212 Uiso 1 1 calc R . . H11B H 0.7936 0.2480 0.5697 0.212 Uiso 1 1 calc R . . C17S C 0.6554(5) 0.0518(12) 0.6002(5) 0.249(9) Uiso 1 1 d D . . H17A H 0.6459 -0.0008 0.6137 0.374 Uiso 1 1 calc R . . H17B H 0.6398 0.0497 0.5717 0.374 Uiso 1 1 calc R . . H17C H 0.6418 0.1024 0.6129 0.374 Uiso 1 1 calc R . . C11 C 0.8358(3) -0.4717(4) 0.3791(2) 0.0395(16) Uani 1 1 d . . . C12 C 0.8400(2) -0.4988(3) 0.3388(2) 0.0361(16) Uani 1 1 d . . . C13 C 0.8466(3) -0.5890(4) 0.3261(2) 0.055(2) Uani 1 1 d . . . H13 H 0.8502 -0.6382 0.3432 0.067 Uiso 1 1 calc R . . C14 C 0.8467(3) -0.5884(4) 0.2859(2) 0.0505(19) Uani 1 1 d . . . H14 H 0.8502 -0.6374 0.2695 0.061 Uiso 1 1 calc R . . C15 C 0.8402(2) -0.4977(4) 0.2719(2) 0.0366(16) Uani 1 1 d . . . C16 C 0.8364(2) -0.4704(4) 0.2308(2) 0.0381(16) Uani 1 1 d . . . C17 C 0.8352(2) -0.3817(4) 0.2175(2) 0.0371(16) Uani 1 1 d . . . C18 C 0.8265(3) -0.3521(4) 0.1755(2) 0.0507(19) Uani 1 1 d . . . H18 H 0.8216 -0.3876 0.1522 0.061 Uiso 1 1 calc R . . C19 C 0.8268(3) -0.2648(4) 0.1762(2) 0.0502(19) Uani 1 1 d . . . H19 H 0.8216 -0.2281 0.1533 0.060 Uiso 1 1 calc R . . C21 C 0.7634(3) -0.0399(4) -0.06614(18) 0.0380(16) Uani 1 1 d . . . C22 C 0.8139(2) -0.0698(4) -0.07740(18) 0.0347(15) Uani 1 1 d . . . C23 C 0.8659(3) -0.0406(5) -0.0583(2) 0.057(2) Uani 1 1 d . . . H23 H 0.8733 0.0011 -0.0375 0.068 Uiso 1 1 calc R . . C24 C 0.9026(3) -0.0859(5) -0.0766(2) 0.059(2) Uani 1 1 d . . . H24 H 0.9402 -0.0802 -0.0706 0.071 Uiso 1 1 calc R . . C25 C 0.8738(2) -0.1436(4) -0.10644(19) 0.0409(16) Uani 1 1 d . . . C26 C 0.8970(2) -0.2020(4) -0.13159(19) 0.0397(16) Uani 1 1 d . . . C27 C 0.8685(3) -0.2570(4) -0.1617(2) 0.0433(17) Uani 1 1 d . . . C28 C 0.8925(3) -0.3214(5) -0.1856(3) 0.072(2) Uani 1 1 d . . . H28 H 0.9295 -0.3321 -0.1846 0.087 Uiso 1 1 calc R . . C29 C 0.8516(3) -0.3635(5) -0.2099(3) 0.064(2) Uani 1 1 d . . . H29 H 0.8549 -0.4094 -0.2281 0.076 Uiso 1 1 calc R . . C47 C 0.7118(3) -0.0641(4) -0.08504(19) 0.0365(15) Uani 1 1 d . . . C50 C 0.8442(3) -0.1247(4) 0.3405(2) 0.0385(16) Uani 1 1 d . . . C110 C 0.8364(3) -0.2367(4) 0.21789(19) 0.0370(16) Uani 1 1 d . . . C111 C 0.8403(2) -0.1492(4) 0.23282(19) 0.0367(16) Uani 1 1 d . . . C112 C 0.8450(2) -0.1226(4) 0.27389(19) 0.0368(16) Uani 1 1 d . . . C113 C 0.8514(3) -0.0327(4) 0.2881(2) 0.0495(19) Uani 1 1 d . . . H113 H 0.8553 0.0168 0.2721 0.059 Uiso 1 1 calc R . . C114 C 0.8507(3) -0.0337(4) 0.3294(2) 0.0490(18) Uani 1 1 d . . . H114 H 0.8538 0.0146 0.3470 0.059 Uiso 1 1 calc R . . C115 C 0.8392(2) -0.1523(4) 0.38080(19) 0.0365(15) Uani 1 1 d . . . C116 C 0.8351(2) -0.2396(4) 0.39307(19) 0.0359(15) Uani 1 1 d . . . C117 C 0.8262(3) -0.2681(4) 0.4329(2) 0.0451(17) Uani 1 1 d . . . H117 H 0.8214 -0.2317 0.4548 0.054 Uiso 1 1 calc R . . C118 C 0.8261(3) -0.3577(4) 0.4333(2) 0.0448(17) Uani 1 1 d . . . H118 H 0.8222 -0.3942 0.4553 0.054 Uiso 1 1 calc R . . C119 C 0.8331(2) -0.3842(4) 0.39266(19) 0.0377(16) Uani 1 1 d . . . C121 C 0.7831(3) -0.6716(4) 0.4289(2) 0.057(2) Uani 1 1 d . . . H121 H 0.7547 -0.7117 0.4229 0.068 Uiso 1 1 calc R . . C122 C 0.8631(3) -0.6164(4) 0.1420(2) 0.054(2) Uani 1 1 d . . . H122 H 0.8877 -0.6191 0.1234 0.065 Uiso 1 1 calc R . . C123 C 0.8705(3) 0.0027(4) 0.1483(2) 0.054(2) Uani 1 1 d . . . H123 H 0.8964 0.0075 0.1309 0.065 Uiso 1 1 calc R . . C124 C 0.7858(4) 0.0393(5) 0.4354(3) 0.077(3) Uani 1 1 d . . . H124 H 0.7534 0.0707 0.4335 0.093 Uiso 1 1 calc R . . C131 C 0.7871(3) -0.6037(4) 0.4018(2) 0.0502(18) Uani 1 1 d . . . H131 H 0.7612 -0.5978 0.3783 0.060 Uiso 1 1 calc R . . C132 C 0.8673(3) -0.5471(4) 0.1696(2) 0.0488(18) Uani 1 1 d . . . H132 H 0.8936 -0.5039 0.1687 0.059 Uiso 1 1 calc R . . C133 C 0.8747(3) -0.0676(4) 0.1742(2) 0.0529(19) Uani 1 1 d . . . H133 H 0.9020 -0.1093 0.1737 0.063 Uiso 1 1 calc R . . C134 C 0.7891(3) -0.0268(5) 0.4079(3) 0.074(3) Uani 1 1 d . . . H134 H 0.7605 -0.0364 0.3867 0.089 Uiso 1 1 calc R . . C141 C 0.8303(3) -0.5434(4) 0.4095(2) 0.0393(16) Uani 1 1 d . . . C142 C 0.8324(2) -0.5414(4) 0.1988(2) 0.0368(16) Uani 1 1 d . . . C143 C 0.8375(3) -0.0765(4) 0.20143(19) 0.0393(16) Uani 1 1 d . . . C144 C 0.8340(3) -0.0790(4) 0.4113(2) 0.0448(17) Uani 1 1 d . . . C151 C 0.8664(3) -0.5549(4) 0.4455(2) 0.0540(19) Uani 1 1 d . . . H151 H 0.8955 -0.5163 0.4521 0.065 Uiso 1 1 calc R . . C152 C 0.7927(3) -0.6072(4) 0.19635(19) 0.0387(16) Uani 1 1 d . . . H152 H 0.7675 -0.6066 0.2145 0.046 Uiso 1 1 calc R . . C153 C 0.7958(3) -0.0117(4) 0.1988(2) 0.0436(17) Uani 1 1 d . . . H153 H 0.7685 -0.0154 0.2150 0.052 Uiso 1 1 calc R . . C154 C 0.8762(4) -0.0583(5) 0.4420(3) 0.094(3) Uani 1 1 d . . . H154 H 0.9084 -0.0906 0.4454 0.112 Uiso 1 1 calc R . . C161 C 0.8591(4) -0.6240(5) 0.4716(2) 0.065(2) Uani 1 1 d . . . H161 H 0.8837 -0.6300 0.4958 0.078 Uiso 1 1 calc R . . C162 C 0.7905(3) -0.6728(4) 0.1672(2) 0.0399(16) Uani 1 1 d . . . H162 H 0.7630 -0.7145 0.1662 0.048 Uiso 1 1 calc R . . C163 C 0.7969(3) 0.0571(4) 0.1713(2) 0.0467(18) Uani 1 1 d . . . H163 H 0.7706 0.1007 0.1707 0.056 Uiso 1 1 calc R . . C164 C 0.8697(4) 0.0115(6) 0.4676(3) 0.105(4) Uani 1 1 d . . . H164 H 0.8981 0.0245 0.4886 0.126 Uiso 1 1 calc R . . C210 C 0.8022(3) -0.3234(4) -0.20216(19) 0.0400(16) Uani 1 1 d . . . C211 C 0.7491(3) -0.3518(4) -0.21911(19) 0.0382(16) Uani 1 1 d . B . C212 C 0.7011(3) -0.3176(4) -0.20999(19) 0.0422(16) Uani 1 1 d . . . C213 C 0.6484(3) -0.3492(5) -0.2272(3) 0.071(3) Uani 1 1 d . . . H213 H 0.6408 -0.3944 -0.2463 0.085 Uiso 1 1 calc R . . C214 C 0.6123(3) -0.3018(5) -0.2107(2) 0.069(2) Uani 1 1 d . . . H214 H 0.5747 -0.3077 -0.2166 0.083 Uiso 1 1 calc R . . C215 C 0.6409(3) -0.2402(4) -0.18243(19) 0.0391(16) Uani 1 1 d . . . C216 C 0.6175(2) -0.1793(4) -0.1572(2) 0.0399(16) Uani 1 1 d . A . C217 C 0.6453(2) -0.1263(4) -0.12666(18) 0.0322(15) Uani 1 1 d . . . C218 C 0.6208(3) -0.0713(4) -0.0994(2) 0.0503(18) Uani 1 1 d . . . H218 H 0.5837 -0.0636 -0.0996 0.060 Uiso 1 1 calc R . . C219 C 0.6609(3) -0.0330(4) -0.0738(2) 0.0474(18) Uani 1 1 d . . . H219 H 0.6569 0.0062 -0.0527 0.057 Uiso 1 1 calc R . . C221 C 0.7845(4) 0.1592(5) 0.0040(3) 0.086(3) Uani 1 1 d . . . H221 H 0.7842 0.2202 0.0012 0.103 Uiso 1 1 calc R . . C224 C 1.0416(3) -0.2408(5) -0.0809(3) 0.065(2) Uani 1 1 d . . . H224 H 1.0593 -0.2635 -0.0562 0.079 Uiso 1 1 calc R . . C231 C 0.7713(4) 0.1090(5) -0.0316(2) 0.088(3) Uani 1 1 d . . . H231 H 0.7627 0.1368 -0.0570 0.106 Uiso 1 1 calc R . . C234 C 0.9854(3) -0.2367(5) -0.0874(3) 0.067(2) Uani 1 1 d . . . H234 H 0.9663 -0.2532 -0.0664 0.080 Uiso 1 1 calc R . . C241 C 0.7709(2) 0.0198(4) -0.02935(18) 0.0352(15) Uani 1 1 d . . . C244 C 0.9574(2) -0.2085(4) -0.1244(2) 0.0431(17) Uani 1 1 d . . . C251 C 0.7809(3) -0.0153(4) 0.0091(2) 0.060(2) Uani 1 1 d . . . H251 H 0.7796 -0.0761 0.0126 0.072 Uiso 1 1 calc R . . C254 C 0.9890(3) -0.1852(5) -0.1539(2) 0.064(2) Uani 1 1 d . . . H254 H 0.9725 -0.1671 -0.1799 0.077 Uiso 1 1 calc R . . C261 C 0.7933(3) 0.0396(4) 0.0434(2) 0.057(2) Uani 1 1 d . . . H261 H 0.7991 0.0137 0.0693 0.068 Uiso 1 1 calc R . . C264 C 1.0453(3) -0.1889(5) -0.1445(3) 0.063(2) Uani 1 1 d . . . H264 H 1.0656 -0.1730 -0.1647 0.075 Uiso 1 1 calc R . . N212 N 0.44246(19) -0.1827(3) -0.17952(16) 0.0386(13) Uani 1 1 d . . . C2A2 C 0.46991(19) -0.2236(4) -0.14551(19) 0.097(5) Uani 0.765(8) 1 d P A 1 H2A2 H 0.4508 -0.2530 -0.1275 0.116 Uiso 0.765(8) 1 calc PR A 1 C3A2 C 0.52640(19) -0.2214(4) -0.13786(19) 0.112(6) Uani 0.765(8) 1 d PR A 1 H3A2 H 0.5448 -0.2499 -0.1148 0.135 Uiso 0.765(8) 1 calc PR A 1 C5A2 C 0.52719(19) -0.1363(4) -0.19950(19) 0.087(4) Uani 0.765(8) 1 d PR A 1 H5A2 H 0.5463 -0.1075 -0.2177 0.104 Uiso 0.765(8) 1 calc PR A 1 C6A2 C 0.47069(19) -0.1385(4) -0.20716(19) 0.095(5) Uani 0.765(8) 1 d PR A 1 H6A2 H 0.4518 -0.1109 -0.2303 0.113 Uiso 0.765(8) 1 calc PR A 1 C2B2 C 0.47301(19) -0.2544(4) -0.16640(19) 0.017(6) Uiso 0.235(8) 1 d PR A 2 H2B2 H 0.4542 -0.3051 -0.1613 0.020 Uiso 0.235(8) 1 calc PR A 2 C3B2 C 0.52511(19) -0.2595(4) -0.16030(19) 0.029(7) Uiso 0.235(8) 1 d PR A 2 H3B2 H 0.5428 -0.3128 -0.1538 0.035 Uiso 0.235(8) 1 calc PR A 2 C5B2 C 0.52361(19) -0.1019(4) -0.17560(19) 0.025(7) Uiso 0.235(8) 1 d PR A 2 H5B2 H 0.5406 -0.0484 -0.1790 0.030 Uiso 0.235(8) 1 calc PR A 2 C6B2 C 0.47081(19) -0.1060(4) -0.18150(19) 0.012(6) Uiso 0.235(8) 1 d PR A 2 H6B2 H 0.4513 -0.0541 -0.1874 0.015 Uiso 0.235(8) 1 calc PR A 2 C242 C 0.5556(2) -0.1777(4) -0.16400(19) 0.0378(15) Uani 1 1 d . . . N213 N 0.7431(2) -0.5654(3) -0.30497(16) 0.0406(13) Uani 1 1 d . . . C2A3 C 0.7333(10) -0.5747(8) -0.2680(5) 0.091(6) Uani 0.72(2) 1 d P B 1 H2A3 H 0.7241 -0.6308 -0.2599 0.109 Uiso 0.72(2) 1 calc PR B 1 C3A3 C 0.7353(10) -0.5079(9) -0.2396(4) 0.100(7) Uani 0.72(2) 1 d P B 1 H3A3 H 0.7288 -0.5204 -0.2131 0.120 Uiso 0.72(2) 1 calc PR B 1 C5A3 C 0.7579(11) -0.4156(8) -0.2871(4) 0.108(8) Uani 0.72(2) 1 d P B 1 H5A3 H 0.7668 -0.3596 -0.2955 0.130 Uiso 0.72(2) 1 calc PR B 1 C6A3 C 0.7571(10) -0.4853(8) -0.3149(4) 0.095(7) Uani 0.72(2) 1 d P B 1 H6A3 H 0.7666 -0.4752 -0.3408 0.115 Uiso 0.72(2) 1 calc PR B 1 C2B3 C 0.7214(10) -0.421(2) -0.2897(9) 0.033(8) Uiso 0.28(2) 1 d P B 2 H2B3 H 0.7049 -0.3690 -0.2994 0.040 Uiso 0.28(2) 1 calc PR B 2 C3B3 C 0.7202(9) -0.4866(14) -0.3142(7) 0.017(6) Uiso 0.28(2) 1 d P B 2 H3B3 H 0.7017 -0.4789 -0.3408 0.020 Uiso 0.28(2) 1 calc PR B 2 C5B3 C 0.7649(10) -0.5746(19) -0.2656(9) 0.026(8) Uiso 0.28(2) 1 d P B 2 H5B3 H 0.7771 -0.6305 -0.2569 0.031 Uiso 0.28(2) 1 calc PR B 2 C6B3 C 0.7708(11) -0.5090(18) -0.2370(9) 0.033(8) Uiso 0.28(2) 1 d P B 2 H6B3 H 0.7898 -0.5179 -0.2107 0.040 Uiso 0.28(2) 1 calc PR B 2 C243 C 0.7465(3) -0.4257(4) -0.2493(2) 0.0433(17) Uani 1 1 d . . . N11 N 0.83835(19) -0.3109(3) 0.36851(14) 0.0332(12) Uani 1 1 d . . . N12 N 0.83805(18) -0.4452(3) 0.30522(14) 0.0290(11) Uani 1 1 d . . . N13 N 0.84117(19) -0.3101(3) 0.24370(14) 0.0328(12) Uani 1 1 d . . . N14 N 0.84162(19) -0.1775(3) 0.30683(15) 0.0353(12) Uani 1 1 d . . . N21 N 0.7001(2) -0.1204(3) -0.11761(15) 0.0348(12) Uani 1 1 d . . . N22 N 0.81811(19) -0.1315(3) -0.10699(15) 0.0354(12) Uani 1 1 d . . . N23 N 0.8133(2) -0.2583(3) -0.17307(15) 0.0363(13) Uani 1 1 d . . . N24 N 0.6953(2) -0.2505(3) -0.18251(15) 0.0368(13) Uani 1 1 d . . . N111 N 0.8188(3) -0.6822(4) 0.46394(19) 0.0662(18) Uani 1 1 d . . . N112 N 0.8249(2) -0.6805(3) 0.14070(16) 0.0444(14) Uani 1 1 d . . . N113 N 0.8328(3) 0.0651(3) 0.14583(16) 0.0492(15) Uani 1 1 d . . . N114 N 0.8256(3) 0.0608(4) 0.4642(2) 0.073(2) Uani 1 1 d . . . N211 N 0.7972(2) 0.1271(3) 0.04104(17) 0.0441(14) Uani 1 1 d . . . N214 N 1.0712(2) -0.2135(4) -0.1087(2) 0.0589(17) Uani 1 1 d . . . S2 S 0.4769(3) 0.2836(4) 0.0228(2) 0.270(4) Uani 1 1 d DU . . S1 S 0.8613(3) 0.7178(5) 0.0632(2) 0.247(3) Uani 1 1 d DU . . O21 O 0.5080(8) 0.3401(10) 0.0521(5) 0.477(18) Uani 1 1 d DU . . O23 O 0.4709(9) 0.3194(11) -0.0172(4) 0.461(17) Uani 1 1 d DU . . O22 O 0.4279(4) 0.2633(11) 0.0375(5) 0.378(13) Uani 1 1 d DU . . C2A C 0.5138(5) 0.1841(7) 0.0218(4) 0.53(3) Uani 1 1 d DU . . F21 F 0.5294(8) 0.1506(11) 0.0582(5) 0.417(12) Uani 1 1 d DU . . F22 F 0.5568(6) 0.1959(12) 0.0031(6) 0.499(16) Uani 1 1 d DU . . F23 F 0.4857(7) 0.1213(8) 0.0008(7) 0.449(14) Uani 1 1 d DU . . O11 O 0.8556(6) 0.8082(7) 0.0742(4) 0.308(9) Uani 1 1 d DU . . O12 O 0.8264(6) 0.6543(9) 0.0715(4) 0.307(9) Uani 1 1 d DU . . O13 O 0.9188(5) 0.6926(12) 0.0758(5) 0.463(17) Uani 1 1 d DU . . C1A C 0.8571(6) 0.7214(8) 0.0075(3) 0.41(2) Uani 1 1 d DU . . F11 F 0.8702(7) 0.6404(8) -0.0040(4) 0.377(10) Uani 1 1 d DU . . F12 F 0.8952(6) 0.7750(9) -0.0006(4) 0.306(7) Uani 1 1 d DU . . F13 F 0.8066(7) 0.7439(16) -0.0076(4) 0.64(2) Uani 1 1 d DU . . 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 Zn1 0.0357(4) 0.0199(3) 0.0361(4) -0.0034(3) 0.0014(3) 0.0001(3) Zn2 0.0352(4) 0.0258(4) 0.0334(4) -0.0021(3) -0.0005(3) -0.0012(3) Ag1 0.0566(4) 0.0464(3) 0.0522(4) -0.0238(3) 0.0019(3) -0.0044(3) Ag2 0.1788(8) 0.0409(4) 0.0606(4) -0.0017(3) 0.0274(5) 0.0020(4) C11 0.044(4) 0.028(3) 0.044(4) -0.006(3) -0.001(3) -0.001(3) C12 0.047(4) 0.016(3) 0.043(4) 0.000(3) 0.002(3) -0.001(3) C13 0.095(6) 0.027(4) 0.045(5) 0.004(3) 0.012(4) 0.008(4) C14 0.072(5) 0.023(4) 0.058(5) -0.005(3) 0.014(4) 0.009(3) C15 0.044(4) 0.019(3) 0.045(4) -0.005(3) 0.002(3) -0.002(3) C16 0.041(4) 0.030(4) 0.043(4) -0.005(3) 0.004(3) -0.006(3) C17 0.045(4) 0.021(3) 0.046(4) 0.000(3) 0.011(3) 0.002(3) C18 0.088(6) 0.027(4) 0.034(4) -0.004(3) 0.000(4) 0.001(4) C19 0.084(6) 0.026(4) 0.037(4) -0.001(3) -0.004(4) 0.000(3) C21 0.051(4) 0.036(4) 0.025(4) -0.003(3) 0.001(3) -0.003(3) C22 0.033(4) 0.036(4) 0.034(4) -0.009(3) -0.001(3) 0.006(3) C23 0.040(4) 0.061(5) 0.066(5) -0.028(4) -0.003(4) -0.005(4) C24 0.041(4) 0.066(5) 0.065(5) -0.032(4) -0.004(4) -0.006(4) C25 0.030(4) 0.049(4) 0.041(4) -0.009(3) -0.002(3) 0.001(3) C26 0.039(4) 0.039(4) 0.038(4) -0.006(3) -0.002(3) 0.003(3) C27 0.041(4) 0.041(4) 0.045(4) -0.008(3) -0.001(3) 0.002(3) C28 0.044(5) 0.065(5) 0.106(7) -0.039(5) 0.006(5) 0.017(4) C29 0.040(4) 0.060(5) 0.090(6) -0.033(4) 0.009(4) -0.004(4) C47 0.044(4) 0.030(3) 0.034(4) 0.003(3) 0.002(3) 0.001(3) C50 0.049(4) 0.017(3) 0.049(5) -0.001(3) 0.005(3) 0.004(3) C110 0.050(4) 0.026(3) 0.033(4) -0.002(3) -0.002(3) 0.001(3) C111 0.045(4) 0.022(3) 0.042(4) 0.000(3) 0.002(3) 0.004(3) C112 0.046(4) 0.028(3) 0.036(4) -0.007(3) 0.003(3) 0.009(3) C113 0.091(6) 0.018(3) 0.038(4) 0.007(3) 0.008(4) -0.008(3) C114 0.072(5) 0.028(4) 0.047(5) -0.014(3) 0.009(4) 0.003(3) C115 0.042(4) 0.029(3) 0.037(4) -0.008(3) 0.001(3) 0.000(3) C116 0.037(4) 0.034(4) 0.038(4) -0.002(3) 0.009(3) -0.004(3) C117 0.070(5) 0.031(4) 0.036(4) -0.006(3) 0.015(4) 0.003(3) C118 0.063(5) 0.039(4) 0.034(4) -0.002(3) 0.015(4) -0.004(3) C119 0.038(4) 0.030(4) 0.044(4) -0.011(3) 0.005(3) 0.002(3) C121 0.073(5) 0.041(4) 0.056(5) 0.002(4) 0.005(4) -0.010(4) C122 0.069(5) 0.045(4) 0.053(5) -0.009(4) 0.028(4) -0.012(4) C123 0.083(6) 0.041(4) 0.043(5) 0.003(4) 0.022(4) 0.005(4) C124 0.083(6) 0.056(5) 0.093(7) -0.032(5) 0.017(6) 0.008(5) C131 0.058(5) 0.040(4) 0.048(5) 0.001(3) -0.005(4) -0.008(4) C132 0.065(5) 0.030(4) 0.056(5) -0.012(3) 0.024(4) -0.013(3) C133 0.075(5) 0.038(4) 0.050(5) 0.001(4) 0.026(4) 0.008(4) C134 0.062(6) 0.065(5) 0.093(7) -0.038(5) 0.003(5) 0.007(4) C141 0.057(4) 0.022(3) 0.041(4) -0.001(3) 0.012(4) 0.000(3) C142 0.034(4) 0.030(4) 0.045(4) -0.001(3) 0.003(3) 0.003(3) C143 0.062(5) 0.020(3) 0.034(4) -0.003(3) 0.001(3) -0.008(3) C144 0.059(5) 0.030(4) 0.045(4) -0.007(3) 0.007(4) 0.002(3) C151 0.072(5) 0.039(4) 0.046(5) 0.011(4) -0.007(4) -0.005(4) C152 0.045(4) 0.029(3) 0.044(4) -0.002(3) 0.010(3) 0.000(3) C153 0.055(5) 0.029(4) 0.048(4) -0.003(3) 0.012(4) 0.002(3) C154 0.090(7) 0.057(5) 0.119(8) -0.057(5) -0.033(6) 0.030(5) C161 0.096(7) 0.054(5) 0.043(5) 0.014(4) 0.004(4) -0.004(5) C162 0.044(4) 0.021(3) 0.051(4) -0.014(3) -0.003(3) -0.006(3) C163 0.061(5) 0.027(4) 0.053(5) 0.001(3) 0.010(4) -0.001(3) C164 0.119(9) 0.091(7) 0.091(8) -0.051(6) -0.031(6) 0.032(7) C210 0.040(4) 0.033(4) 0.046(4) -0.011(3) 0.004(3) 0.003(3) C211 0.038(4) 0.033(3) 0.042(4) -0.017(3) 0.000(3) 0.001(3) C212 0.041(4) 0.041(4) 0.044(4) -0.011(3) 0.003(3) -0.007(3) C213 0.047(5) 0.063(5) 0.100(7) -0.061(5) 0.006(5) 0.003(4) C214 0.040(4) 0.068(5) 0.094(6) -0.038(5) -0.003(4) -0.011(4) C215 0.037(4) 0.035(4) 0.042(4) -0.011(3) -0.003(3) -0.004(3) C216 0.034(4) 0.031(4) 0.055(4) 0.007(3) 0.006(3) 0.007(3) C217 0.033(4) 0.024(3) 0.036(4) -0.006(3) -0.004(3) -0.004(3) C218 0.032(4) 0.055(4) 0.061(5) -0.014(4) -0.002(4) -0.002(4) C219 0.046(4) 0.047(4) 0.050(5) -0.015(4) 0.011(4) 0.002(3) C221 0.167(9) 0.026(4) 0.060(6) -0.008(4) 0.006(6) 0.002(5) C224 0.056(6) 0.079(6) 0.060(5) 0.016(4) 0.007(4) 0.009(4) C231 0.192(10) 0.039(5) 0.026(4) -0.010(4) -0.010(5) 0.005(5) C234 0.045(5) 0.091(6) 0.065(6) 0.018(5) 0.010(4) 0.006(4) C241 0.043(4) 0.032(4) 0.030(4) -0.009(3) 0.004(3) 0.004(3) C244 0.030(4) 0.043(4) 0.053(5) -0.019(3) -0.003(3) 0.004(3) C251 0.109(7) 0.032(4) 0.040(5) -0.008(4) 0.009(4) -0.013(4) C254 0.040(5) 0.092(6) 0.060(5) -0.008(5) 0.007(4) -0.006(4) C261 0.094(6) 0.039(4) 0.037(4) -0.001(3) 0.008(4) -0.006(4) C264 0.055(5) 0.073(5) 0.062(6) -0.001(5) 0.012(4) -0.003(4) N212 0.035(3) 0.031(3) 0.049(3) -0.001(3) 0.004(3) 0.005(2) C2A2 0.049(7) 0.194(14) 0.047(8) 0.054(9) 0.007(6) -0.012(8) C3A2 0.040(7) 0.206(15) 0.084(10) 0.078(11) -0.010(6) -0.018(8) C5A2 0.042(7) 0.129(11) 0.088(10) 0.053(9) 0.007(6) 0.004(7) C6A2 0.051(7) 0.136(11) 0.097(11) 0.054(9) 0.010(7) -0.001(7) C242 0.031(4) 0.036(4) 0.045(4) -0.009(3) 0.001(3) -0.003(3) N213 0.043(3) 0.041(3) 0.036(3) -0.011(3) 0.000(3) 0.001(3) C2A3 0.17(2) 0.031(7) 0.084(11) -0.004(6) 0.065(12) -0.038(9) C3A3 0.20(2) 0.068(9) 0.053(8) -0.037(7) 0.072(11) -0.048(11) C5A3 0.23(3) 0.038(7) 0.068(10) -0.016(6) 0.048(13) -0.049(10) C6A3 0.20(2) 0.049(8) 0.054(8) -0.004(6) 0.063(10) -0.038(10) C243 0.046(4) 0.038(4) 0.043(4) -0.011(3) 0.000(3) -0.006(3) N11 0.046(3) 0.019(3) 0.035(3) -0.003(2) 0.004(2) -0.002(2) N12 0.041(3) 0.016(2) 0.031(3) -0.004(2) 0.007(2) -0.003(2) N13 0.043(3) 0.018(3) 0.038(3) -0.004(2) 0.007(2) -0.001(2) N14 0.049(3) 0.012(2) 0.045(3) 0.000(3) 0.008(3) 0.005(2) N21 0.036(3) 0.033(3) 0.033(3) -0.007(2) -0.002(2) 0.000(2) N22 0.035(3) 0.033(3) 0.035(3) -0.006(2) -0.004(2) 0.002(2) N23 0.037(3) 0.030(3) 0.041(3) -0.010(2) 0.003(3) 0.002(2) N24 0.033(3) 0.030(3) 0.045(3) -0.012(3) -0.002(3) -0.004(2) N111 0.108(6) 0.040(4) 0.051(4) 0.015(3) 0.015(4) -0.009(4) N112 0.046(3) 0.037(3) 0.050(4) -0.018(3) 0.007(3) 0.004(3) N113 0.076(4) 0.034(3) 0.037(4) 0.010(3) 0.004(3) -0.004(3) N114 0.119(6) 0.053(4) 0.047(4) -0.019(3) 0.009(4) 0.005(4) N211 0.053(4) 0.040(3) 0.038(4) -0.008(3) 0.003(3) 0.000(3) N214 0.042(4) 0.069(4) 0.062(4) -0.021(4) -0.004(4) 0.010(3) S2 0.216(7) 0.259(7) 0.293(9) 0.084(6) -0.095(6) -0.083(6) S1 0.242(7) 0.258(7) 0.274(8) 0.089(7) 0.139(6) 0.100(6) O21 0.51(3) 0.47(3) 0.39(3) 0.01(2) -0.09(2) -0.30(3) O23 0.62(4) 0.43(3) 0.30(2) 0.16(2) -0.02(2) 0.18(3) O22 0.158(12) 0.54(3) 0.42(3) -0.07(2) -0.022(14) -0.099(17) C2A 0.087(17) 1.03(9) 0.43(5) 0.27(6) -0.07(2) 0.09(3) F21 0.31(2) 0.55(3) 0.40(2) 0.11(2) 0.050(18) 0.17(2) F22 0.244(17) 0.85(5) 0.39(3) -0.16(3) 0.008(16) 0.01(2) F23 0.241(19) 0.49(3) 0.59(4) -0.11(3) -0.025(19) 0.022(18) O11 0.284(18) 0.279(19) 0.35(2) 0.017(16) 0.010(15) 0.054(15) O12 0.35(2) 0.259(15) 0.314(19) 0.041(13) 0.072(15) -0.167(15) O13 0.240(18) 0.48(3) 0.62(4) -0.13(3) -0.08(2) 0.17(2) C1A 0.80(7) 0.32(4) 0.148(19) -0.05(2) 0.15(3) -0.32(4) F11 0.52(3) 0.227(14) 0.37(2) -0.101(13) 0.032(18) 0.043(16) F12 0.392(19) 0.283(15) 0.262(14) 0.051(12) 0.116(13) -0.055(14) F13 0.56(4) 0.65(4) 0.65(5) -0.17(3) -0.07(3) 0.34(4) _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 Zn1 N14 2.057(4) . ? Zn1 N12 2.070(4) . ? Zn1 N13 2.080(5) . ? Zn1 N11 2.105(5) . ? Zn1 N212 2.158(5) 4_656 ? Zn2 N22 2.053(5) . ? Zn2 N24 2.056(5) . ? Zn2 N23 2.088(5) . ? Zn2 N21 2.110(5) . ? Zn2 N213 2.183(5) 2_654 ? Ag1 N211 2.245(5) . ? Ag1 N112 2.278(5) 1_565 ? Ag1 N214 2.464(6) 3_755 ? Ag1 N113 2.562(5) . ? Ag2 N11S 2.233(11) . ? Ag2 N114 2.274(6) . ? Ag2 N111 2.306(6) 1_565 ? C11S C12S 1.3900 . ? C11S C16S 1.3900 . ? C11S N11S 1.396(12) . ? C12S C13S 1.3900 . ? C13S C14S 1.3900 . ? C13S C17S 1.491(9) . ? C14S C15S 1.3900 . ? C15S C16S 1.3900 . ? C11 C119 1.406(8) . ? C11 C12 1.409(8) . ? C11 C141 1.497(8) . ? C12 N12 1.366(7) . ? C12 C13 1.447(8) . ? C13 C14 1.326(9) . ? C14 C15 1.452(8) . ? C15 N12 1.364(7) . ? C15 C16 1.404(8) . ? C16 C17 1.413(8) . ? C16 C142 1.499(8) . ? C17 N13 1.381(7) . ? C17 C18 1.435(8) . ? C18 C19 1.325(8) . ? C19 C110 1.420(8) . ? C21 C47 1.387(8) . ? C21 C22 1.438(8) . ? C21 C241 1.500(8) . ? C22 N22 1.366(7) . ? C22 C23 1.420(8) . ? C23 C24 1.355(9) . ? C24 C25 1.423(8) . ? C25 C26 1.396(8) . ? C25 N22 1.397(7) . ? C26 C27 1.401(8) . ? C26 C244 1.490(8) . ? C27 N23 1.367(7) . ? C27 C28 1.442(9) . ? C28 C29 1.354(10) . ? C29 C210 1.428(9) . ? C47 N21 1.367(7) . ? C47 C219 1.453(8) . ? C50 N14 1.360(7) . ? C50 C115 1.416(8) . ? C50 C114 1.443(8) . ? C110 N13 1.395(7) . ? C110 C111 1.413(8) . ? C111 C112 1.398(8) . ? C111 C143 1.506(8) . ? C112 N14 1.380(7) . ? C112 C113 1.443(8) . ? C113 C114 1.362(9) . ? C115 C116 1.393(8) . ? C115 C144 1.516(8) . ? C116 N11 1.360(7) . ? C116 C117 1.430(8) . ? C117 C118 1.359(8) . ? C118 C119 1.431(8) . ? C119 N11 1.384(7) . ? C121 N111 1.352(9) . ? C121 C131 1.377(9) . ? C122 N112 1.356(8) . ? C122 C132 1.383(9) . ? C123 N113 1.326(8) . ? C123 C133 1.358(9) . ? C124 N114 1.301(10) . ? C124 C134 1.362(10) . ? C131 C141 1.406(8) . ? C132 C142 1.393(8) . ? C133 C143 1.392(9) . ? C134 C144 1.360(9) . ? C141 C151 1.382(9) . ? C142 C152 1.398(8) . ? C143 C153 1.422(8) . ? C144 C154 1.377(10) . ? C151 C161 1.387(9) . ? C152 C162 1.377(8) . ? C153 C163 1.384(9) . ? C154 C164 1.378(11) . ? C161 N111 1.331(9) . ? C162 N112 1.320(8) . ? C163 N113 1.321(8) . ? C164 N114 1.320(10) . ? C210 N23 1.373(7) . ? C210 C211 1.420(8) . ? C211 C212 1.378(8) . ? C211 C243 1.494(8) . ? C212 N24 1.383(7) . ? C212 C213 1.429(9) . ? C213 C214 1.330(9) . ? C214 C215 1.427(9) . ? C215 N24 1.364(7) . ? C215 C216 1.425(8) . ? C216 C217 1.386(8) . ? C216 C242 1.521(8) . ? C217 N21 1.353(7) . ? C217 C218 1.428(8) . ? C218 C219 1.336(8) . ? C221 N211 1.304(9) . ? C221 C231 1.393(10) . ? C224 N214 1.327(9) . ? C224 C234 1.384(10) . ? C231 C241 1.356(9) . ? C234 C244 1.375(9) . ? C241 C251 1.361(9) . ? C244 C254 1.385(9) . ? C251 C261 1.397(9) . ? C254 C264 1.389(10) . ? C261 N211 1.335(8) . ? C264 N214 1.304(9) . ? N212 C6B2 1.367(7) . ? N212 C2B2 1.359(7) . ? N212 C2A2 1.367(7) . ? N212 C6A2 1.403(7) . ? N212 Zn1 2.158(5) 4 ? C2A2 C3A2 1.3900 . ? C3A2 C242 1.379(8) . ? C5A2 C6A2 1.3900 . ? C5A2 C242 1.416(8) . ? C2B2 C3B2 1.2834 . ? C3B2 C242 1.470(8) . ? C5B2 C6B2 1.2998 . ? C5B2 C242 1.417(8) . ? N213 C2A3 1.285(13) . ? N213 C6A3 1.319(12) . ? N213 C5B3 1.33(3) . ? N213 C3B3 1.34(2) . ? N213 Zn2 2.183(5) 2_644 ? C2A3 C3A3 1.375(16) . ? C3A3 C243 1.327(14) . ? C5A3 C243 1.326(15) . ? C5A3 C6A3 1.396(15) . ? C2B3 C3B3 1.27(3) . ? C2B3 C243 1.38(3) . ? C5B3 C6B3 1.36(4) . ? C6B3 C243 1.43(3) . ? N111 Ag2 2.306(6) 1_545 ? N112 Ag1 2.278(5) 1_545 ? N214 Ag1 2.464(6) 3_755 ? S2 O23 1.411(8) . ? S2 O22 1.413(8) . ? S2 O21 1.424(8) . ? S2 C2A 1.770(8) . ? S1 O12 1.352(7) . ? S1 O11 1.432(8) . ? S1 O13 1.477(8) . ? S1 C1A 1.819(9) . ? C2A F21 1.303(9) . ? C2A F23 1.313(9) . ? C2A F22 1.327(9) . ? C1A F12 1.308(9) . ? C1A F13 1.323(9) . ? C1A F11 1.342(9) . ? 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 N14 Zn1 N12 159.42(19) . . ? N14 Zn1 N13 88.64(18) . . ? N12 Zn1 N13 88.24(17) . . ? N14 Zn1 N11 87.40(18) . . ? N12 Zn1 N11 88.46(17) . . ? N13 Zn1 N11 159.59(18) . . ? N14 Zn1 N212 101.44(18) . 4_656 ? N12 Zn1 N212 99.12(18) . 4_656 ? N13 Zn1 N212 101.54(19) . 4_656 ? N11 Zn1 N212 98.87(19) . 4_656 ? N22 Zn2 N24 160.88(19) . . ? N22 Zn2 N23 88.60(19) . . ? N24 Zn2 N23 89.04(19) . . ? N22 Zn2 N21 88.65(19) . . ? N24 Zn2 N21 88.08(19) . . ? N23 Zn2 N21 163.00(19) . . ? N22 Zn2 N213 98.78(19) . 2_654 ? N24 Zn2 N213 100.3(2) . 2_654 ? N23 Zn2 N213 100.2(2) . 2_654 ? N21 Zn2 N213 96.8(2) . 2_654 ? N211 Ag1 N112 149.61(19) . 1_565 ? N211 Ag1 N214 111.40(19) . 3_755 ? N112 Ag1 N214 89.80(19) 1_565 3_755 ? N211 Ag1 N113 95.04(19) . . ? N112 Ag1 N113 105.96(19) 1_565 . ? N214 Ag1 N113 92.4(2) 3_755 . ? N11S Ag2 N114 127.6(3) . . ? N11S Ag2 N111 115.5(3) . 1_565 ? N114 Ag2 N111 116.9(2) . 1_565 ? C12S C11S C16S 120.0 . . ? C12S C11S N11S 114.8(12) . . ? C16S C11S N11S 125.1(12) . . ? C13S C12S C11S 120.0 . . ? C14S C13S C12S 120.0 . . ? C14S C13S C17S 119.6(13) . . ? C12S C13S C17S 120.4(13) . . ? C15S C14S C13S 120.0 . . ? C14S C15S C16S 120.0 . . ? C15S C16S C11S 120.0 . . ? C11S N11S Ag2 119.8(8) . . ? C119 C11 C12 126.0(6) . . ? C119 C11 C141 117.5(6) . . ? C12 C11 C141 116.4(5) . . ? N12 C12 C11 126.2(5) . . ? N12 C12 C13 108.8(5) . . ? C11 C12 C13 125.0(6) . . ? C14 C13 C12 107.4(6) . . ? C13 C14 C15 107.7(6) . . ? N12 C15 C16 126.6(5) . . ? N12 C15 C14 108.4(6) . . ? C16 C15 C14 124.9(6) . . ? C15 C16 C17 125.1(5) . . ? C15 C16 C142 116.8(5) . . ? C17 C16 C142 118.1(6) . . ? N13 C17 C16 124.0(6) . . ? N13 C17 C18 109.9(5) . . ? C16 C17 C18 126.1(6) . . ? C19 C18 C17 107.3(6) . . ? C18 C19 C110 108.4(6) . . ? C47 C21 C22 125.9(5) . . ? C47 C21 C241 120.8(6) . . ? C22 C21 C241 113.2(5) . . ? N22 C22 C23 111.4(5) . . ? N22 C22 C21 124.5(5) . . ? C23 C22 C21 124.1(6) . . ? C24 C23 C22 106.0(6) . . ? C23 C24 C25 108.4(6) . . ? C26 C25 N22 125.1(5) . . ? C26 C25 C24 126.2(6) . . ? N22 C25 C24 108.7(5) . . ? C25 C26 C27 126.0(6) . . ? C25 C26 C244 116.5(5) . . ? C27 C26 C244 117.5(5) . . ? N23 C27 C26 125.4(6) . . ? N23 C27 C28 109.0(6) . . ? C26 C27 C28 125.6(6) . . ? C29 C28 C27 107.7(6) . . ? C28 C29 C210 106.5(6) . . ? N21 C47 C21 126.0(6) . . ? N21 C47 C219 108.3(5) . . ? C21 C47 C219 125.7(6) . . ? N14 C50 C115 126.1(5) . . ? N14 C50 C114 110.6(6) . . ? C115 C50 C114 123.3(6) . . ? N13 C110 C111 122.9(5) . . ? N13 C110 C19 109.5(5) . . ? C111 C110 C19 127.6(6) . . ? C112 C111 C110 126.8(5) . . ? C112 C111 C143 116.1(5) . . ? C110 C111 C143 117.2(5) . . ? N14 C112 C111 125.3(5) . . ? N14 C112 C113 109.5(5) . . ? C111 C112 C113 125.1(6) . . ? C114 C113 C112 107.2(5) . . ? C113 C114 C50 106.4(5) . . ? C116 C115 C50 125.0(5) . . ? C116 C115 C144 119.2(6) . . ? C50 C115 C144 115.6(5) . . ? N11 C116 C115 124.8(5) . . ? N11 C116 C117 109.7(5) . . ? C115 C116 C117 125.6(6) . . ? C118 C117 C116 108.1(6) . . ? C117 C118 C119 105.8(6) . . ? N11 C119 C11 124.3(6) . . ? N11 C119 C118 110.3(5) . . ? C11 C119 C118 125.4(6) . . ? N111 C121 C131 122.5(7) . . ? N112 C122 C132 123.1(6) . . ? N113 C123 C133 125.7(7) . . ? N114 C124 C134 123.4(8) . . ? C121 C131 C141 120.0(7) . . ? C122 C132 C142 120.6(6) . . ? C123 C133 C143 119.0(7) . . ? C144 C134 C124 120.6(8) . . ? C151 C141 C131 116.8(6) . . ? C151 C141 C11 123.3(6) . . ? C131 C141 C11 119.9(6) . . ? C132 C142 C152 115.3(6) . . ? C132 C142 C16 123.1(5) . . ? C152 C142 C16 121.6(6) . . ? C133 C143 C153 116.4(6) . . ? C133 C143 C111 123.2(6) . . ? C153 C143 C111 120.4(6) . . ? C134 C144 C154 116.8(7) . . ? C134 C144 C115 121.8(6) . . ? C154 C144 C115 121.3(6) . . ? C141 C151 C161 119.8(7) . . ? C162 C152 C142 120.5(6) . . ? C163 C153 C143 118.2(6) . . ? C144 C154 C164 118.4(8) . . ? N111 C161 C151 123.5(7) . . ? N112 C162 C152 124.4(6) . . ? N113 C163 C153 124.6(6) . . ? N114 C164 C154 124.0(9) . . ? N23 C210 C211 124.5(5) . . ? N23 C210 C29 110.2(6) . . ? C211 C210 C29 125.1(6) . . ? C212 C211 C210 125.9(5) . . ? C212 C211 C243 118.6(6) . . ? C210 C211 C243 115.5(5) . . ? C211 C212 N24 126.9(6) . . ? C211 C212 C213 124.1(6) . . ? N24 C212 C213 108.9(5) . . ? C214 C213 C212 107.0(6) . . ? C213 C214 C215 108.7(6) . . ? N24 C215 C216 124.8(5) . . ? N24 C215 C214 108.6(6) . . ? C216 C215 C214 126.6(6) . . ? C217 C216 C215 126.5(6) . . ? C217 C216 C242 118.5(5) . . ? C215 C216 C242 114.9(5) . . ? N21 C217 C216 124.9(5) . . ? N21 C217 C218 109.6(5) . . ? C216 C217 C218 125.5(6) . . ? C219 C218 C217 107.6(6) . . ? C218 C219 C47 107.0(6) . . ? N211 C221 C231 125.0(7) . . ? N214 C224 C234 122.4(7) . . ? C241 C231 C221 120.2(7) . . ? C244 C234 C224 120.7(7) . . ? C231 C241 C251 116.1(6) . . ? C231 C241 C21 124.0(6) . . ? C251 C241 C21 119.8(5) . . ? C234 C244 C254 115.9(6) . . ? C234 C244 C26 121.4(6) . . ? C254 C244 C26 122.7(6) . . ? C241 C251 C261 120.2(6) . . ? C264 C254 C244 119.7(7) . . ? N211 C261 C251 123.7(6) . . ? N214 C264 C254 123.6(7) . . ? C6B2 N212 C2B2 115.4(5) . . ? C6B2 N212 C2A2 103.3(5) . . ? C2B2 N212 C2A2 36.07(17) . . ? C6B2 N212 C6A2 41.28(19) . . ? C2B2 N212 C6A2 106.1(5) . . ? C2A2 N212 C6A2 120.7(5) . . ? C6B2 N212 Zn1 122.6(3) . 4 ? C2B2 N212 Zn1 121.8(3) . 4 ? C2A2 N212 Zn1 120.2(3) . 4 ? C6A2 N212 Zn1 119.1(3) . 4 ? C3A2 C2A2 N212 120.1(3) . . ? C2A2 C3A2 C242 121.0(3) . . ? C6A2 C5A2 C242 120.1(3) . . ? C5A2 C6A2 N212 119.2(3) . . ? C3B2 C2B2 N212 126.9(3) . . ? C2B2 C3B2 C242 117.3(3) . . ? C6B2 C5B2 C242 121.0(3) . . ? C5B2 C6B2 N212 123.4(3) . . ? C3A2 C242 C5A2 118.9(5) . . ? C3A2 C242 C5B2 103.3(5) . . ? C5A2 C242 C5B2 39.6(2) . . ? C3A2 C242 C3B2 38.1(2) . . ? C5A2 C242 C3B2 104.2(5) . . ? C5B2 C242 C3B2 115.6(5) . . ? C3A2 C242 C216 121.3(5) . . ? C5A2 C242 C216 119.6(5) . . ? C5B2 C242 C216 124.5(5) . . ? C3B2 C242 C216 119.9(5) . . ? C2A3 N213 C6A3 115.6(8) . . ? C2A3 N213 C5B3 34.6(11) . . ? C6A3 N213 C5B3 104.7(14) . . ? C2A3 N213 C3B3 100.2(12) . . ? C6A3 N213 C3B3 40.7(9) . . ? C5B3 N213 C3B3 114.2(16) . . ? C2A3 N213 Zn2 123.5(6) . 2_644 ? C6A3 N213 Zn2 120.8(6) . 2_644 ? C5B3 N213 Zn2 120.9(12) . 2_644 ? C3B3 N213 Zn2 124.9(10) . 2_644 ? N213 C2A3 C3A3 124.7(10) . . ? C243 C3A3 C2A3 121.1(11) . . ? C243 C5A3 C6A3 122.9(10) . . ? N213 C6A3 C5A3 120.8(10) . . ? C3B3 C2B3 C243 122(2) . . ? C2B3 C3B3 N213 126(2) . . ? N213 C5B3 C6B3 125(2) . . ? C5B3 C6B3 C243 117(2) . . ? C5A3 C243 C3A3 114.7(9) . . ? C5A3 C243 C2B3 38.9(11) . . ? C3A3 C243 C2B3 101.3(14) . . ? C5A3 C243 C6B3 103.0(14) . . ? C3A3 C243 C6B3 36.7(10) . . ? C2B3 C243 C6B3 115.0(17) . . ? C5A3 C243 C211 123.0(8) . . ? C3A3 C243 C211 122.2(8) . . ? C2B3 C243 C211 125.0(13) . . ? C6B3 C243 C211 120.0(13) . . ? C116 N11 C119 106.1(5) . . ? C116 N11 Zn1 127.4(4) . . ? C119 N11 Zn1 126.3(4) . . ? C15 N12 C12 107.5(5) . . ? C15 N12 Zn1 124.9(4) . . ? C12 N12 Zn1 124.8(4) . . ? C17 N13 C110 104.9(5) . . ? C17 N13 Zn1 127.6(4) . . ? C110 N13 Zn1 127.5(4) . . ? C50 N14 C112 106.4(5) . . ? C50 N14 Zn1 125.7(4) . . ? C112 N14 Zn1 125.3(4) . . ? C217 N21 C47 107.5(5) . . ? C217 N21 Zn2 126.5(4) . . ? C47 N21 Zn2 125.6(4) . . ? C22 N22 C25 105.4(5) . . ? C22 N22 Zn2 126.9(4) . . ? C25 N22 Zn2 126.2(4) . . ? C27 N23 C210 106.6(5) . . ? C27 N23 Zn2 126.6(4) . . ? C210 N23 Zn2 126.8(4) . . ? C215 N24 C212 106.8(5) . . ? C215 N24 Zn2 127.0(4) . . ? C212 N24 Zn2 126.0(4) . . ? C161 N111 C121 117.4(6) . . ? C161 N111 Ag2 120.9(5) . 1_545 ? C121 N111 Ag2 120.2(5) . 1_545 ? C162 N112 C122 116.1(5) . . ? C162 N112 Ag1 124.2(4) . 1_545 ? C122 N112 Ag1 119.4(4) . 1_545 ? C163 N113 C123 115.9(6) . . ? C163 N113 Ag1 119.2(4) . . ? C123 N113 Ag1 124.8(5) . . ? C124 N114 C164 116.6(7) . . ? C124 N114 Ag2 119.9(6) . . ? C164 N114 Ag2 123.1(6) . . ? C221 N211 C261 114.6(6) . . ? C221 N211 Ag1 127.7(5) . . ? C261 N211 Ag1 117.6(5) . . ? C264 N214 C224 117.5(6) . . ? C264 N214 Ag1 116.3(5) . 3_755 ? C224 N214 Ag1 126.2(5) . 3_755 ? O23 S2 O22 115.5(10) . . ? O23 S2 O21 111.6(10) . . ? O22 S2 O21 107.9(11) . . ? O23 S2 C2A 107.0(7) . . ? O22 S2 C2A 107.2(7) . . ? O21 S2 C2A 107.3(7) . . ? O12 S1 O11 122.6(10) . . ? O12 S1 O13 112.5(10) . . ? O11 S1 O13 107.8(10) . . ? O12 S1 C1A 106.6(7) . . ? O11 S1 C1A 103.5(6) . . ? O13 S1 C1A 101.2(6) . . ? F21 C2A F23 105.1(12) . . ? F21 C2A F22 109.4(12) . . ? F23 C2A F22 104.7(12) . . ? F21 C2A S2 113.4(8) . . ? F23 C2A S2 113.2(8) . . ? F22 C2A S2 110.5(8) . . ? F12 C1A F13 116.2(13) . . ? F12 C1A F11 107.3(11) . . ? F13 C1A F11 112.9(13) . . ? F12 C1A S1 107.0(7) . . ? F13 C1A S1 106.9(8) . . ? F11 C1A S1 106.1(7) . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 23.10 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.595 _refine_diff_density_min -0.780 _refine_diff_density_rms 0.088 data_4 _database_code_depnum_ccdc_archive 'CCDC 256550' _diffrn_measurement_domega 0.30 _diffrn_measurement_rtime 22 _chemical_formula_sum 'C58 H47 Ag2 N9 O7 S2 Zn' _chemical_formula_weight 1327.28 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' Zn Zn 0.2839 1.4301 '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 Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.7820(10) _cell_length_b 18.303(3) _cell_length_c 18.832(3) _cell_angle_alpha 99.820(10) _cell_angle_beta 99.170(10) _cell_angle_gamma 96.740(10) _cell_volume 3243.4(8) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 903 _cell_measurement_theta_min 3 _cell_measurement_theta_max 18 _exptl_crystal_description plate _exptl_crystal_colour brown _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.01 _exptl_crystal_density_diffrn 1.359 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1340 _exptl_absorpt_coefficient_mu 1.082 _exptl_absorpt_correction_type sadabs _exptl_absorpt_correction_T_min 0.83 _exptl_absorpt_correction_T_max 1.00 _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 SMART _diffrn_detector_type CCD_plate _diffrn_measurement_method omega-scan _diffrn_standards_decay_% 40 _diffrn_reflns_number 20337 _diffrn_reflns_av_R_equivalents 0.0730 _diffrn_reflns_av_sigmaI/netI 0.1042 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.12 _diffrn_reflns_theta_max 21.94 _reflns_number_total 5124 _reflns_number_observed 3144 _reflns_observed_criterion >2sigma(I) _computing_structure_solution SIR92 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics SCHAKAL _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^)+(0.1058P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_number_reflns 5124 _refine_ls_number_parameters 342 _refine_ls_number_restraints 32 _refine_ls_R_factor_all 0.1023 _refine_ls_R_factor_obs 0.0615 _refine_ls_wR_factor_all 0.1710 _refine_ls_wR_factor_obs 0.1582 _refine_ls_goodness_of_fit_all 0.971 _refine_ls_restrained_S_all 0.970 _refine_ls_shift/su_max 0.003 _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 Zn Zn -0.10446(14) 0.11089(6) 0.06439(6) 0.0302(5) Uani 1 1 d . . . Ag1 Ag 0.42232(11) 0.07681(6) 0.54901(5) 0.0624(5) Uani 1 1 d . . . Ag2 Ag -0.60934(11) -0.39259(5) 0.05157(6) 0.0619(5) Uani 1 1 d . . . C1 C -0.1641(11) -0.0372(5) 0.1173(5) 0.023(3) Uiso 1 1 d . . . C2 C -0.1415(12) -0.0662(6) 0.1836(6) 0.037(3) Uiso 1 1 d . . . H2 H -0.1859 -0.1115 0.1907 0.044 Uiso 1 1 calc R . . C3 C -0.0477(12) -0.0182(6) 0.2330(6) 0.032(3) Uiso 1 1 d . . . H3 H -0.0130 -0.0240 0.2803 0.039 Uiso 1 1 calc R . . C4 C -0.0089(11) 0.0445(5) 0.2004(5) 0.024(3) Uiso 1 1 d . . . C5 C 0.0865(11) 0.1082(5) 0.2335(5) 0.024(3) Uiso 1 1 d . . . C6 C 0.1214(11) 0.1713(5) 0.2036(5) 0.024(3) Uiso 1 1 d . . . C7 C 0.2141(12) 0.2390(6) 0.2392(6) 0.039(3) Uiso 1 1 d . . . H7 H 0.2690 0.2469 0.2857 0.047 Uiso 1 1 calc R . . C8 C 0.2090(12) 0.2885(6) 0.1950(5) 0.036(3) Uiso 1 1 d . . . H8 H 0.2564 0.3373 0.2054 0.043 Uiso 1 1 calc R . . C9 C 0.1149(12) 0.2517(6) 0.1273(6) 0.033(3) Uiso 1 1 d . . . C10 C 0.0744(11) 0.2849(5) 0.0666(5) 0.024(3) Uiso 1 1 d . . . C11 C -0.0173(11) 0.2510(5) 0.0022(5) 0.025(3) Uiso 1 1 d . . . C12 C -0.0490(11) 0.2840(6) -0.0617(5) 0.025(3) Uiso 1 1 d . . . H12 H -0.0164 0.3326 -0.0661 0.030 Uiso 1 1 calc R . . C13 C -0.1319(11) 0.2331(5) -0.1124(6) 0.028(3) Uiso 1 1 d . . . H13 H -0.1672 0.2393 -0.1594 0.034 Uiso 1 1 calc R . . C14 C -0.1596(11) 0.1667(5) -0.0844(5) 0.025(3) Uiso 1 1 d . . . C15 C -0.2431(11) 0.0997(5) -0.1184(5) 0.025(3) Uiso 1 1 d . . . C16 C -0.2666(11) 0.0342(5) -0.0890(5) 0.023(3) Uiso 1 1 d . . . C17 C -0.3403(12) -0.0363(6) -0.1286(6) 0.034(3) Uiso 1 1 d . . . H17 H -0.3774 -0.0470 -0.1785 0.041 Uiso 1 1 calc R . . C18 C -0.3482(11) -0.0846(6) -0.0835(5) 0.032(3) Uiso 1 1 d . . . H18 H -0.3914 -0.1342 -0.0951 0.038 Uiso 1 1 calc R . . C19 C -0.2743(11) -0.0428(5) -0.0114(5) 0.019(3) Uiso 1 1 d . . . C20 C -0.2540(11) -0.0722(5) 0.0523(5) 0.021(3) Uiso 1 1 d . . . C112 C 0.3813(14) 0.1096(6) 0.3917(6) 0.045(3) Uiso 1 1 d . . . H112 H 0.4784 0.1135 0.4000 0.054 Uiso 1 1 calc R . . C113 C 0.3110(13) 0.1143(6) 0.3232(6) 0.041(3) Uiso 1 1 d . . . H113 H 0.3609 0.1207 0.2860 0.049 Uiso 1 1 calc R . . C114 C 0.1680(12) 0.1097(5) 0.3099(5) 0.027(3) Uiso 1 1 d . . . C115 C 0.0970(14) 0.1020(6) 0.3667(6) 0.052(4) Uiso 1 1 d . . . H115 H 0.0001 0.0992 0.3601 0.062 Uiso 1 1 calc R . . C116 C 0.1765(15) 0.0984(7) 0.4351(7) 0.062(4) Uiso 1 1 d . . . H116 H 0.1300 0.0953 0.4741 0.074 Uiso 1 1 calc R . . C122 C 0.3505(13) 0.4469(6) 0.0726(6) 0.046(4) Uiso 1 1 d . . . H122 H 0.4456 0.4545 0.0712 0.055 Uiso 1 1 calc R . . C123 C 0.2891(13) 0.3751(6) 0.0739(5) 0.040(3) Uiso 1 1 d . . . H123 H 0.3422 0.3363 0.0762 0.049 Uiso 1 1 calc R . . C124 C 0.1454(12) 0.3631(6) 0.0715(5) 0.029(3) Uiso 1 1 d . . . C125 C 0.0680(13) 0.4220(6) 0.0729(5) 0.040(3) Uiso 1 1 d . . . H125 H -0.0273 0.4155 0.0739 0.049 Uiso 1 1 calc R . . C126 C 0.1437(13) 0.4929(7) 0.0726(6) 0.048(4) Uiso 1 1 d . . . H126 H 0.0945 0.5334 0.0721 0.057 Uiso 1 1 calc R . . C132 C -0.5356(13) 0.0703(6) -0.2845(6) 0.042(3) Uiso 1 1 d . . . H132 H -0.6325 0.0571 -0.2945 0.050 Uiso 1 1 calc R . . C133 C -0.4658(12) 0.0759(6) -0.2124(6) 0.040(3) Uiso 1 1 d . . . H133 H -0.5163 0.0671 -0.1761 0.048 Uiso 1 1 calc R . . C134 C -0.3217(12) 0.0946(5) -0.1952(5) 0.028(3) Uiso 1 1 d . . . C135 C -0.2506(13) 0.1068(5) -0.2524(6) 0.036(3) Uiso 1 1 d . . . H135 H -0.1537 0.1192 -0.2438 0.043 Uiso 1 1 calc R . . C136 C -0.3305(13) 0.0997(6) -0.3226(6) 0.045(3) Uiso 1 1 d . . . H136 H -0.2832 0.1074 -0.3605 0.054 Uiso 1 1 calc R . . C142 C -0.3520(12) -0.2726(6) 0.0731(5) 0.035(3) Uiso 1 1 d . . . H142 H -0.3076 -0.3107 0.0889 0.042 Uiso 1 1 calc R . . C143 C -0.2722(12) -0.2055(5) 0.0719(5) 0.033(3) Uiso 1 1 d . . . H143 H -0.1752 -0.1994 0.0852 0.040 Uiso 1 1 calc R . . C144 C -0.3377(12) -0.1470(6) 0.0506(5) 0.030(3) Uiso 1 1 d . . . C145 C -0.4797(11) -0.1597(6) 0.0287(5) 0.031(3) Uiso 1 1 d . . . H145 H -0.5273 -0.1224 0.0135 0.037 Uiso 1 1 calc R . . C146 C -0.5511(13) -0.2291(6) 0.0295(5) 0.037(3) Uiso 1 1 d . . . H146 H -0.6475 -0.2370 0.0129 0.044 Uiso 1 1 calc R . . C211 C -0.7575(18) -0.5148(8) -0.2185(8) 0.072(4) Uiso 1 1 d . . . C212 C -0.644(2) -0.5083(11) -0.2478(12) 0.142(8) Uiso 1 1 d . . . H212 H -0.5595 -0.5104 -0.2182 0.171 Uiso 1 1 calc R . . C213 C -0.640(3) -0.4985(12) -0.3209(14) 0.177(10) Uiso 1 1 d . . . H213 H -0.5571 -0.4931 -0.3394 0.213 Uiso 1 1 calc R . . C214 C -0.769(3) -0.4978(11) -0.3610(11) 0.133(7) Uiso 1 1 d D . . C215 C -0.889(3) -0.4996(12) -0.3354(13) 0.168(9) Uiso 1 1 d . . . H215 H -0.9722 -0.4959 -0.3651 0.202 Uiso 1 1 calc R . . C216 C -0.884(2) -0.5078(10) -0.2588(12) 0.142(7) Uiso 1 1 d . . . H216 H -0.9642 -0.5082 -0.2381 0.171 Uiso 1 1 calc R . . C217 C -0.778(3) -0.4776(15) -0.4371(12) 0.235(13) Uiso 1 1 d D . . H21A H -0.8744 -0.4793 -0.4586 0.353 Uiso 1 1 calc R . . H21B H -0.7365 -0.5128 -0.4677 0.353 Uiso 1 1 calc R . . H21C H -0.7288 -0.4280 -0.4327 0.353 Uiso 1 1 calc R . . C311 C 0.8882(15) 0.1430(7) 0.5426(7) 0.061(4) Uiso 1 1 d . . . C312 C 0.9910(13) 0.1108(7) 0.5822(6) 0.052(4) Uiso 1 1 d . . . H312 H 0.9997 0.0608 0.5662 0.063 Uiso 1 1 calc R . . C313 C 1.0794(14) 0.1514(7) 0.6442(7) 0.057(4) Uiso 1 1 d . . . H313 H 1.1502 0.1297 0.6680 0.069 Uiso 1 1 calc R . . C314 C 1.0630(17) 0.2256(8) 0.6716(8) 0.086(5) Uiso 1 1 d D . . C315 C 0.9591(19) 0.2573(10) 0.6347(10) 0.111(6) Uiso 1 1 d . . . H315 H 0.9441 0.3054 0.6537 0.133 Uiso 1 1 calc R . . C316 C 0.8757(17) 0.2172(9) 0.5689(8) 0.094(5) Uiso 1 1 d . . . H316 H 0.8112 0.2406 0.5424 0.113 Uiso 1 1 calc R . . C317 C 1.1528(18) 0.2694(9) 0.7424(8) 0.119(6) Uiso 1 1 d D . . H31A H 1.2169 0.2388 0.7619 0.179 Uiso 1 1 calc R . . H31B H 1.0941 0.2835 0.7771 0.179 Uiso 1 1 calc R . . H31C H 1.2045 0.3136 0.7331 0.179 Uiso 1 1 calc R . . N1 N -0.0810(9) 0.0318(4) 0.1292(4) 0.027(2) Uiso 1 1 d . . . N2 N 0.0612(9) 0.1802(4) 0.1340(4) 0.025(2) Uiso 1 1 d . . . N3 N -0.0869(9) 0.1789(4) -0.0120(4) 0.027(2) Uiso 1 1 d . . . N4 N -0.2249(9) 0.0291(4) -0.0171(4) 0.024(2) Uiso 1 1 d . . . N111 N 0.3130(11) 0.0994(5) 0.4467(5) 0.045(3) Uiso 1 1 d . . . N121 N 0.2829(10) 0.5054(5) 0.0731(5) 0.041(3) Uiso 1 1 d . . . N131 N -0.4722(10) 0.0825(5) -0.3391(5) 0.044(3) Uiso 1 1 d . . . N141 N -0.4950(10) -0.2847(5) 0.0515(4) 0.035(2) Uiso 1 1 d . . . O11 O -0.6334(9) -0.5656(4) -0.1111(5) 0.072(3) Uiso 1 1 d D . . O12 O -0.7224(9) -0.4473(4) -0.0858(4) 0.066(3) Uiso 1 1 d D . . O13 O -0.8831(9) -0.5640(5) -0.1220(5) 0.081(3) Uiso 1 1 d D . . O21 O 0.6460(8) 0.0696(4) 0.4922(4) 0.063(3) Uiso 1 1 d D . . O22 O 0.7482(9) 0.1432(4) 0.4146(5) 0.078(3) Uiso 1 1 d D . . O23 O 0.8368(9) 0.0287(4) 0.4360(5) 0.073(3) Uiso 1 1 d D . . S1 S -0.7498(4) -0.52395(19) -0.12635(19) 0.0620(12) Uani 1 1 d D . . S2 S 0.7723(4) 0.0923(2) 0.46469(17) 0.0548(11) Uani 1 1 d D . . C1S C -0.2879(19) 0.1811(10) 0.1800(10) 0.098(5) Uiso 1 1 d . . . N1S N -0.2989(19) 0.2441(10) 0.2058(9) 0.142(6) Uiso 1 1 d . . . C3S C -0.265(2) 0.3074(11) 0.1636(10) 0.148(8) Uiso 1 1 d . . . H3S1 H -0.2780 0.3545 0.1911 0.222 Uiso 1 1 calc R . . H3S2 H -0.3256 0.2972 0.1166 0.222 Uiso 1 1 calc R . . H3S3 H -0.1691 0.3100 0.1568 0.222 Uiso 1 1 calc R . . C4S C -0.323(2) 0.2691(12) 0.2851(11) 0.171(9) Uiso 1 1 d . . . H4S1 H -0.3286 0.3218 0.2940 0.256 Uiso 1 1 calc R . . H4S2 H -0.2460 0.2595 0.3191 0.256 Uiso 1 1 calc R . . H4S3 H -0.4083 0.2416 0.2914 0.256 Uiso 1 1 calc R . . C2S C -0.3085(15) 0.1223(7) 0.2266(7) 0.071(4) Uiso 1 1 d . . . H2S1 H -0.2969 0.0744 0.2001 0.107 Uiso 1 1 calc R . . H2S2 H -0.4010 0.1197 0.2379 0.107 Uiso 1 1 calc R . . H2S3 H -0.2406 0.1356 0.2712 0.107 Uiso 1 1 calc R . . O1S O -0.2583(8) 0.1652(4) 0.1144(4) 0.048(2) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn 0.0372(10) 0.0298(8) 0.0161(8) 0.0077(6) -0.0116(7) -0.0078(7) Ag1 0.0650(9) 0.0940(9) 0.0211(6) 0.0219(6) -0.0188(5) 0.0036(7) Ag2 0.0684(9) 0.0379(7) 0.0715(8) 0.0188(6) 0.0008(6) -0.0200(6) S1 0.058(3) 0.055(2) 0.068(3) 0.021(2) -0.002(2) -0.007(2) S2 0.049(3) 0.071(3) 0.044(2) 0.022(2) 0.001(2) -0.001(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn N4 2.051(7) . ? Zn N2 2.056(8) . ? Zn N1 2.057(8) . ? Zn N3 2.071(8) . ? Zn O1S 2.150(9) . ? Ag1 N131 2.173(9) 1_656 ? Ag1 N111 2.179(9) . ? Ag1 O21 2.591(8) . ? Ag1 O21 2.633(8) 2_656 ? Ag2 N141 2.153(8) . ? Ag2 N121 2.167(9) 1_445 ? Ag2 O12 2.619(8) . ? Ag2 O11 2.711(8) 2_445 ? C1 N1 1.383(11) . ? C1 C20 1.393(12) . ? C1 C2 1.433(13) . ? C2 C3 1.319(12) . ? C3 C4 1.431(12) . ? C4 N1 1.379(11) . ? C4 C5 1.390(12) . ? C5 C6 1.400(12) . ? C5 C114 1.524(13) . ? C6 N2 1.393(11) . ? C6 C7 1.438(13) . ? C7 C8 1.331(13) . ? C8 C9 1.454(13) . ? C9 N2 1.386(11) . ? C9 C10 1.409(13) . ? C10 C11 1.387(12) . ? C10 C124 1.496(12) . ? C11 N3 1.374(11) . ? C11 C12 1.444(12) . ? C12 C13 1.308(12) . ? C13 C14 1.419(12) . ? C14 C15 1.383(12) . ? C14 N3 1.401(11) . ? C15 C16 1.412(12) . ? C15 C134 1.509(13) . ? C16 N4 1.374(11) . ? C16 C17 1.422(13) . ? C17 C18 1.330(12) . ? C18 C19 1.467(12) . ? C19 N4 1.376(11) . ? C19 C20 1.391(12) . ? C20 C144 1.504(13) . ? C112 N111 1.345(13) . ? C112 C113 1.384(14) . ? C113 C114 1.371(14) . ? C114 C115 1.383(14) . ? C115 C116 1.410(15) . ? C116 N111 1.316(14) . ? C122 N121 1.321(13) . ? C122 C123 1.386(13) . ? C122 Ag2 3.019(11) 1_665 ? C123 C124 1.390(14) . ? C124 C125 1.388(14) . ? C125 C126 1.417(13) . ? C126 N121 1.353(13) . ? C126 Ag2 3.129(11) 1_665 ? C132 N131 1.319(13) . ? C132 C133 1.400(13) . ? C132 Ag1 3.121(11) 1_454 ? C133 C134 1.382(14) . ? C134 C135 1.406(14) . ? C135 C136 1.402(13) . ? C136 N131 1.358(13) . ? C136 Ag1 3.069(11) 1_454 ? C142 N141 1.374(13) . ? C142 C143 1.380(13) . ? C143 C144 1.394(14) . ? C144 C145 1.365(14) . ? C145 C146 1.378(13) . ? C146 N141 1.309(12) . ? C211 C212 1.32(2) . ? C211 C216 1.38(2) . ? C211 S1 1.762(15) . ? C212 C213 1.43(3) . ? C213 C214 1.37(3) . ? C214 C215 1.34(3) . ? C214 C217 1.532(10) . ? C215 C216 1.47(2) . ? C311 C316 1.390(18) . ? C311 C312 1.402(17) . ? C311 S2 1.749(13) . ? C312 C313 1.377(14) . ? C313 C314 1.406(18) . ? C314 C315 1.38(2) . ? C314 C317 1.512(9) . ? C315 C316 1.403(19) . ? N121 Ag2 2.167(9) 1_665 ? N131 Ag1 2.173(9) 1_454 ? O11 S1 1.461(8) . ? O11 Ag2 2.711(8) 2_445 ? O12 S1 1.451(7) . ? O13 S1 1.441(8) . ? O21 S2 1.457(7) . ? O21 Ag1 2.633(8) 2_656 ? O22 S2 1.448(7) . ? O23 S2 1.454(8) . ? O23 Ag1 3.082(8) 2_656 ? S2 Ag1 3.385(3) 2_656 ? C1S N1S 1.20(2) . ? C1S O1S 1.306(17) . ? C1S C2S 1.516(18) . ? N1S C4S 1.55(2) . ? N1S C3S 1.55(2) . ? 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 N4 Zn N2 163.8(3) . . ? N4 Zn N1 88.9(3) . . ? N2 Zn N1 89.0(3) . . ? N4 Zn N3 89.0(3) . . ? N2 Zn N3 89.0(3) . . ? N1 Zn N3 165.2(3) . . ? N4 Zn O1S 102.8(3) . . ? N2 Zn O1S 93.4(3) . . ? N1 Zn O1S 98.2(3) . . ? N3 Zn O1S 96.5(3) . . ? N131 Ag1 N111 166.1(3) 1_656 . ? N131 Ag1 O21 95.2(3) 1_656 . ? N111 Ag1 O21 89.3(3) . . ? N131 Ag1 O21 99.5(3) 1_656 2_656 ? N111 Ag1 O21 93.7(3) . 2_656 ? O21 Ag1 O21 89.6(2) . 2_656 ? N141 Ag2 N121 169.6(3) . 1_445 ? N141 Ag2 O12 105.3(3) . . ? N121 Ag2 O12 84.9(3) 1_445 . ? N141 Ag2 O11 88.9(3) . 2_445 ? N121 Ag2 O11 87.5(3) 1_445 2_445 ? O12 Ag2 O11 120.0(2) . 2_445 ? N1 C1 C20 125.8(8) . . ? N1 C1 C2 108.0(8) . . ? C20 C1 C2 126.2(9) . . ? C3 C2 C1 109.0(10) . . ? C2 C3 C4 107.4(10) . . ? N1 C4 C5 124.4(8) . . ? N1 C4 C3 109.1(8) . . ? C5 C4 C3 126.6(9) . . ? C4 C5 C6 127.4(9) . . ? C4 C5 C114 117.5(8) . . ? C6 C5 C114 115.1(8) . . ? N2 C6 C5 124.0(9) . . ? N2 C6 C7 108.4(8) . . ? C5 C6 C7 127.4(9) . . ? C8 C7 C6 109.2(10) . . ? C7 C8 C9 106.8(10) . . ? N2 C9 C10 124.7(9) . . ? N2 C9 C8 109.3(9) . . ? C10 C9 C8 125.9(9) . . ? C11 C10 C9 126.6(9) . . ? C11 C10 C124 117.8(8) . . ? C9 C10 C124 115.5(8) . . ? N3 C11 C10 125.1(9) . . ? N3 C11 C12 109.2(8) . . ? C10 C11 C12 125.7(9) . . ? C13 C12 C11 107.4(9) . . ? C12 C13 C14 109.4(9) . . ? C15 C14 N3 122.5(8) . . ? C15 C14 C13 129.1(9) . . ? N3 C14 C13 108.3(8) . . ? C14 C15 C16 127.5(9) . . ? C14 C15 C134 117.7(8) . . ? C16 C15 C134 114.8(8) . . ? N4 C16 C15 125.3(9) . . ? N4 C16 C17 109.1(8) . . ? C15 C16 C17 125.6(9) . . ? C18 C17 C16 109.8(10) . . ? C17 C18 C19 105.4(9) . . ? N4 C19 C20 125.4(8) . . ? N4 C19 C18 109.4(8) . . ? C20 C19 C18 125.2(8) . . ? C19 C20 C1 125.1(8) . . ? C19 C20 C144 117.0(8) . . ? C1 C20 C144 117.8(8) . . ? N111 C112 C113 121.8(12) . . ? N111 C112 Ag1 37.1(6) . . ? C113 C112 Ag1 158.0(9) . . ? C114 C113 C112 120.2(11) . . ? C113 C114 C115 118.5(11) . . ? C113 C114 C5 121.5(10) . . ? C115 C114 C5 119.9(11) . . ? C114 C115 C116 117.7(13) . . ? N111 C116 C115 123.5(12) . . ? N111 C116 Ag1 37.6(6) . . ? C115 C116 Ag1 160.0(10) . . ? N121 C122 C123 124.4(12) . . ? N121 C122 Ag2 39.4(6) . 1_665 ? C123 C122 Ag2 162.1(9) . 1_665 ? C122 C123 C124 117.6(11) . . ? C123 C124 C125 121.0(10) . . ? C123 C124 C10 118.8(10) . . ? C125 C124 C10 120.2(10) . . ? C124 C125 C126 115.7(11) . . ? N121 C126 C125 124.1(11) . . ? N121 C126 Ag2 35.1(5) . 1_665 ? C125 C126 Ag2 157.5(9) . 1_665 ? N131 C132 C133 123.9(11) . . ? N131 C132 Ag1 34.9(6) . 1_454 ? C133 C132 Ag1 158.7(9) . 1_454 ? C134 C133 C132 120.0(11) . . ? C133 C134 C135 117.6(10) . . ? C133 C134 C15 121.3(10) . . ? C135 C134 C15 121.1(10) . . ? C134 C135 C136 117.9(11) . . ? N131 C136 C135 124.4(11) . . ? N131 C136 Ag1 38.3(5) . 1_454 ? C135 C136 Ag1 162.7(9) . 1_454 ? N141 C142 C143 122.0(10) . . ? N141 C142 Ag2 37.8(5) . . ? C143 C142 Ag2 159.7(8) . . ? C142 C143 C144 119.6(11) . . ? C145 C144 C143 118.0(10) . . ? C145 C144 C20 121.3(10) . . ? C143 C144 C20 120.8(10) . . ? C144 C145 C146 118.6(10) . . ? N141 C146 C145 125.6(11) . . ? N141 C146 Ag2 34.9(5) . . ? C145 C146 Ag2 160.5(8) . . ? C212 C211 C216 119.2(18) . . ? C212 C211 S1 121.9(15) . . ? C216 C211 S1 118.7(16) . . ? C211 C212 C213 126(2) . . ? C214 C213 C212 113(3) . . ? C215 C214 C213 126(2) . . ? C215 C214 C217 114(2) . . ? C213 C214 C217 119(3) . . ? C214 C215 C216 118(2) . . ? C211 C216 C215 118(2) . . ? C316 C311 C312 117.9(13) . . ? C316 C311 S2 119.6(12) . . ? C312 C311 S2 122.4(11) . . ? C313 C312 C311 121.4(12) . . ? C312 C313 C314 120.2(13) . . ? C315 C314 C313 119.0(14) . . ? C315 C314 C317 120.0(15) . . ? C313 C314 C317 120.9(14) . . ? C314 C315 C316 120.4(17) . . ? C311 C316 C315 120.8(16) . . ? C4 N1 C1 106.5(7) . . ? C4 N1 Zn 126.1(6) . . ? C1 N1 Zn 125.2(6) . . ? C9 N2 C6 106.3(8) . . ? C9 N2 Zn 126.0(6) . . ? C6 N2 Zn 126.4(6) . . ? C11 N3 C14 105.7(7) . . ? C11 N3 Zn 125.8(6) . . ? C14 N3 Zn 127.8(6) . . ? C16 N4 C19 106.4(7) . . ? C16 N4 Zn 126.7(6) . . ? C19 N4 Zn 126.8(6) . . ? C116 N111 C112 118.1(11) . . ? C116 N111 Ag1 120.7(8) . . ? C112 N111 Ag1 121.0(9) . . ? C122 N121 C126 117.0(10) . . ? C122 N121 Ag2 117.8(9) . 1_665 ? C126 N121 Ag2 123.8(8) . 1_665 ? C132 N131 C136 116.3(10) . . ? C132 N131 Ag1 124.8(8) . 1_454 ? C136 N131 Ag1 118.9(8) . 1_454 ? C146 N141 C142 116.1(9) . . ? C146 N141 Ag2 124.7(8) . . ? C142 N141 Ag2 119.1(7) . . ? S1 O11 Ag2 163.4(5) . 2_445 ? S1 O12 Ag2 130.5(5) . . ? S2 O21 Ag1 161.0(5) . . ? S2 O21 Ag1 108.2(4) . 2_656 ? Ag1 O21 Ag1 90.4(2) . 2_656 ? S2 O23 Ag1 89.0(4) . 2_656 ? O13 S1 O12 113.9(6) . . ? O13 S1 O11 113.2(5) . . ? O12 S1 O11 113.0(5) . . ? O13 S1 C211 106.6(6) . . ? O12 S1 C211 104.2(6) . . ? O11 S1 C211 104.8(7) . . ? O22 S2 O21 111.6(5) . . ? O22 S2 O23 113.9(5) . . ? O21 S2 O23 112.4(5) . . ? O22 S2 C311 107.1(6) . . ? O21 S2 C311 104.1(6) . . ? O23 S2 C311 107.0(6) . . ? O22 S2 Ag1 125.2(4) . 2_656 ? O21 S2 Ag1 47.6(3) . 2_656 ? O23 S2 Ag1 65.6(4) . 2_656 ? C311 S2 Ag1 126.1(4) . 2_656 ? N1S C1S O1S 120.2(18) . . ? N1S C1S C2S 117.3(18) . . ? O1S C1S C2S 122.5(15) . . ? C1S N1S C4S 123.7(19) . . ? C1S N1S C3S 119.2(19) . . ? C4S N1S C3S 116.4(17) . . ? C1S O1S Zn 137.1(11) . . ? _diffrn_measured_fraction_theta_max 0.648 _diffrn_reflns_theta_full 21.94 _diffrn_measured_fraction_theta_full 0.648 _refine_diff_density_max 0.640 _refine_diff_density_min -0.448 _refine_diff_density_rms 0.110 # * END