# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 222 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'J. Reek' 'Miguel Rubio' 'Maxime A. Siegler' 'A. Spek' _publ_contact_author_name 'J. Reek' _publ_contact_author_email REEK@SCIENCE.UVA.NL _publ_section_title ; Heterotopic silver-NHC complexes: From coordination polymers to supramolecular assemblies ; # Attachment 'publ.cif' data_2 _database_code_depnum_ccdc_archive 'CCDC 773279' #TrackingRef 'publ.cif' #data_s4057a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C18 H19 Ag Cl N3' _chemical_formula_sum 'C18 H19 Ag Cl N3' _chemical_formula_weight 420.68 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' 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' N N 0.0061 0.0033 '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' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.7708(2) _cell_length_b 9.4691(2) _cell_length_c 11.1568(3) _cell_angle_alpha 86.174(2) _cell_angle_beta 78.509(2) _cell_angle_gamma 66.335(2) _cell_volume 831.57(4) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 16320 _cell_measurement_theta_min 2.35 _cell_measurement_theta_max 27.49 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.12 _exptl_crystal_density_diffrn 1.680 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 424 _exptl_absorpt_coefficient_mu 1.375 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.658 _exptl_absorpt_correction_T_max 0.854 _exptl_absorpt_process_details '(SADABS; Sheldrick, 2002)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD diffractometer' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21911 _diffrn_reflns_av_R_equivalents 0.0137 _diffrn_reflns_av_sigmaI/netI 0.0082 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.35 _diffrn_reflns_theta_max 27.50 _reflns_number_total 3811 _reflns_number_gt 3746 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'COLLECT (Nonius, 1999)' _computing_cell_refinement 'PEAKREF (Schreurs, 2005)' _computing_data_reduction 'EVALCCD (Duisenberg et al., 2003)' _computing_structure_solution 'DIRDIF99 (Beurskens et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2003)' _computing_publication_material 'PLATON (Spek, 2003)' _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^)+(0.0151P)^2^+0.5426P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3811 _refine_ls_number_parameters 211 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0157 _refine_ls_R_factor_gt 0.0153 _refine_ls_wR_factor_ref 0.0393 _refine_ls_wR_factor_gt 0.0391 _refine_ls_goodness_of_fit_ref 1.124 _refine_ls_restrained_S_all 1.124 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.072029(12) 0.366604(11) 0.087890(10) 0.02026(4) Uani 1 1 d . . . Cl1 Cl 0.14436(4) 0.34665(4) -0.15737(3) 0.01958(7) Uani 1 1 d . . . C1 C -0.00756(15) 0.19027(14) 0.16689(11) 0.0142(2) Uani 1 1 d . . . C2 C -0.11661(17) 0.00779(16) 0.20564(14) 0.0211(3) Uani 1 1 d . . . H2 H -0.1788 -0.0525 0.1985 0.025 Uiso 1 1 calc R . . C3 C -0.01994(18) -0.00771(16) 0.28934(14) 0.0214(3) Uani 1 1 d . . . H3 H -0.0002 -0.0812 0.3529 0.026 Uiso 1 1 calc R . . C4 C -0.21244(16) 0.20000(16) 0.03967(12) 0.0194(3) Uani 1 1 d . . . H4A H -0.2238 0.1187 -0.0047 0.023 Uiso 1 1 calc R . . H4B H -0.1559 0.2538 -0.0204 0.023 Uiso 1 1 calc R . . C5 C -0.38720(16) 0.31410(15) 0.09729(11) 0.0154(2) Uani 1 1 d . . . C6 C -0.40871(17) 0.42975(16) 0.17774(13) 0.0191(3) Uani 1 1 d . . . H6 H -0.3131 0.4401 0.1974 0.023 Uiso 1 1 calc R . . C7 C -0.57133(17) 0.52934(16) 0.22868(13) 0.0204(3) Uani 1 1 d . . . H7 H -0.5888 0.6084 0.2844 0.024 Uiso 1 1 calc R . . C8 C -0.70853(16) 0.51257(16) 0.19745(12) 0.0183(3) Uani 1 1 d . . . H8 H -0.8197 0.5805 0.2337 0.022 Uiso 1 1 calc R . . C9 C -0.53208(16) 0.30792(15) 0.07003(12) 0.0170(2) Uani 1 1 d . . . H9 H -0.5183 0.2307 0.0138 0.020 Uiso 1 1 calc R . . C10 C 0.14714(16) 0.13989(15) 0.33508(12) 0.0153(2) Uani 1 1 d . . . C11 C 0.06501(16) 0.24485(16) 0.43235(12) 0.0178(3) Uani 1 1 d . . . C12 C 0.16421(17) 0.28311(16) 0.49670(12) 0.0197(3) Uani 1 1 d . . . H12 H 0.1106 0.3526 0.5645 0.024 Uiso 1 1 calc R . . C13 C 0.34054(17) 0.22160(16) 0.46370(12) 0.0189(3) Uani 1 1 d . . . C14 C 0.41712(17) 0.11743(16) 0.36603(13) 0.0199(3) Uani 1 1 d . . . H14 H 0.5372 0.0743 0.3436 0.024 Uiso 1 1 calc R . . C15 C 0.32329(17) 0.07430(15) 0.30005(12) 0.0178(2) Uani 1 1 d . . . C16 C -0.12584(18) 0.31839(19) 0.46401(15) 0.0276(3) Uani 1 1 d . . . H16A H -0.1610 0.3849 0.5366 0.041 Uiso 1 1 calc R . . H16B H -0.1703 0.2378 0.4808 0.041 Uiso 1 1 calc R . . H16C H -0.1702 0.3802 0.3952 0.041 Uiso 1 1 calc R . . C17 C 0.44544(19) 0.27017(18) 0.53038(14) 0.0251(3) Uani 1 1 d . . . H17A H 0.4633 0.3585 0.4893 0.038 Uiso 1 1 calc R . . H17B H 0.5553 0.1843 0.5304 0.038 Uiso 1 1 calc R . . H17C H 0.3860 0.2993 0.6149 0.038 Uiso 1 1 calc R . . C18 C 0.40729(18) -0.03546(18) 0.19240(14) 0.0253(3) Uani 1 1 d . . . H18A H 0.3645 -0.1173 0.2017 0.038 Uiso 1 1 calc R . . H18B H 0.5302 -0.0811 0.1885 0.038 Uiso 1 1 calc R . . H18C H 0.3819 0.0205 0.1169 0.038 Uiso 1 1 calc R . . N1 N -0.10778(13) 0.12883(13) 0.13184(10) 0.0157(2) Uani 1 1 d . . . N2 N 0.04535(14) 0.10511(12) 0.26446(10) 0.0153(2) Uani 1 1 d . . . N3 N -0.69038(14) 0.40436(13) 0.11820(10) 0.0172(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.01716(6) 0.01988(6) 0.02752(6) 0.00709(4) -0.00819(4) -0.01041(4) Cl1 0.01789(14) 0.01830(15) 0.02023(15) -0.00484(11) -0.00180(11) -0.00485(12) C1 0.0113(5) 0.0146(6) 0.0169(6) -0.0011(4) -0.0033(4) -0.0048(5) C2 0.0174(6) 0.0160(6) 0.0314(7) -0.0025(5) -0.0025(5) -0.0089(5) C3 0.0216(7) 0.0159(6) 0.0289(7) 0.0046(5) -0.0050(5) -0.0101(5) C4 0.0126(6) 0.0263(7) 0.0182(6) -0.0066(5) -0.0046(5) -0.0048(5) C5 0.0121(6) 0.0188(6) 0.0154(6) -0.0009(5) -0.0034(4) -0.0056(5) C6 0.0147(6) 0.0237(7) 0.0220(6) -0.0036(5) -0.0050(5) -0.0095(5) C7 0.0188(6) 0.0210(6) 0.0218(6) -0.0062(5) -0.0035(5) -0.0077(5) C8 0.0133(6) 0.0210(6) 0.0186(6) -0.0013(5) -0.0019(5) -0.0050(5) C9 0.0148(6) 0.0201(6) 0.0177(6) -0.0030(5) -0.0044(5) -0.0074(5) C10 0.0155(6) 0.0161(6) 0.0161(6) 0.0035(5) -0.0067(5) -0.0070(5) C11 0.0148(6) 0.0212(6) 0.0173(6) 0.0013(5) -0.0028(5) -0.0074(5) C12 0.0198(6) 0.0237(7) 0.0165(6) -0.0019(5) -0.0029(5) -0.0094(5) C13 0.0192(6) 0.0229(6) 0.0180(6) 0.0042(5) -0.0076(5) -0.0106(5) C14 0.0133(6) 0.0233(7) 0.0216(6) 0.0018(5) -0.0056(5) -0.0049(5) C15 0.0157(6) 0.0177(6) 0.0180(6) 0.0009(5) -0.0049(5) -0.0036(5) C16 0.0155(6) 0.0360(8) 0.0286(7) -0.0100(6) -0.0005(5) -0.0075(6) C17 0.0231(7) 0.0314(8) 0.0263(7) 0.0001(6) -0.0102(6) -0.0139(6) C18 0.0186(7) 0.0255(7) 0.0272(7) -0.0076(6) -0.0052(5) -0.0022(6) N1 0.0113(5) 0.0161(5) 0.0199(5) -0.0034(4) -0.0034(4) -0.0048(4) N2 0.0143(5) 0.0147(5) 0.0183(5) 0.0018(4) -0.0048(4) -0.0066(4) N3 0.0128(5) 0.0213(5) 0.0187(5) -0.0003(4) -0.0044(4) -0.0073(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 Ag1 C1 2.1322(13) . ? Ag1 N3 2.3408(11) 1_655 ? Ag1 Cl1 2.6708(3) 2_565 ? Ag1 Cl1 2.6846(3) . ? Ag1 Ag1 3.0965(2) 2_565 ? Cl1 Ag1 2.6707(3) 2_565 ? C1 N2 1.3544(16) . ? C1 N1 1.3572(16) . ? C2 C3 1.345(2) . ? C2 N1 1.3847(18) . ? C2 H2 0.9500 . ? C3 N2 1.3908(17) . ? C3 H3 0.9500 . ? C4 N1 1.4633(17) . ? C4 C5 1.5168(17) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C9 1.3881(17) . ? C5 C6 1.3922(18) . ? C6 C7 1.3840(19) . ? C6 H6 0.9500 . ? C7 C8 1.3865(19) . ? C7 H7 0.9500 . ? C8 N3 1.3383(17) . ? C8 H8 0.9500 . ? C9 N3 1.3420(17) . ? C9 H9 0.9500 . ? C10 C11 1.3936(18) . ? C10 C15 1.3953(18) . ? C10 N2 1.4412(16) . ? C11 C12 1.3930(18) . ? C11 C16 1.5077(19) . ? C12 C13 1.3947(19) . ? C12 H12 0.9500 . ? C13 C14 1.390(2) . ? C13 C17 1.5066(18) . ? C14 C15 1.3919(19) . ? C14 H14 0.9500 . ? C15 C18 1.5049(19) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? N3 Ag1 2.3408(11) 1_455 ? 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 C1 Ag1 N3 126.21(4) . 1_655 ? C1 Ag1 Cl1 114.73(3) . 2_565 ? N3 Ag1 Cl1 94.13(3) 1_655 2_565 ? C1 Ag1 Cl1 111.80(3) . . ? N3 Ag1 Cl1 98.24(3) 1_655 . ? Cl1 Ag1 Cl1 109.351(9) 2_565 . ? C1 Ag1 Ag1 133.06(3) . 2_565 ? N3 Ag1 Ag1 100.74(3) 1_655 2_565 ? Cl1 Ag1 Ag1 54.884(8) 2_565 2_565 ? Cl1 Ag1 Ag1 54.467(8) . 2_565 ? Ag1 Cl1 Ag1 70.649(9) 2_565 . ? N2 C1 N1 103.73(11) . . ? N2 C1 Ag1 125.05(9) . . ? N1 C1 Ag1 131.09(9) . . ? C3 C2 N1 106.57(12) . . ? C3 C2 H2 126.7 . . ? N1 C2 H2 126.7 . . ? C2 C3 N2 106.40(12) . . ? C2 C3 H3 126.8 . . ? N2 C3 H3 126.8 . . ? N1 C4 C5 111.48(11) . . ? N1 C4 H4A 109.3 . . ? C5 C4 H4A 109.3 . . ? N1 C4 H4B 109.3 . . ? C5 C4 H4B 109.3 . . ? H4A C4 H4B 108.0 . . ? C9 C5 C6 117.52(12) . . ? C9 C5 C4 120.85(11) . . ? C6 C5 C4 121.62(11) . . ? C7 C6 C5 119.03(12) . . ? C7 C6 H6 120.5 . . ? C5 C6 H6 120.5 . . ? C6 C7 C8 119.29(12) . . ? C6 C7 H7 120.4 . . ? C8 C7 H7 120.4 . . ? N3 C8 C7 122.54(12) . . ? N3 C8 H8 118.7 . . ? C7 C8 H8 118.7 . . ? N3 C9 C5 124.00(12) . . ? N3 C9 H9 118.0 . . ? C5 C9 H9 118.0 . . ? C11 C10 C15 122.30(12) . . ? C11 C10 N2 118.43(11) . . ? C15 C10 N2 119.17(12) . . ? C12 C11 C10 118.08(12) . . ? C12 C11 C16 121.17(12) . . ? C10 C11 C16 120.72(12) . . ? C11 C12 C13 121.40(13) . . ? C11 C12 H12 119.3 . . ? C13 C12 H12 119.3 . . ? C14 C13 C12 118.56(12) . . ? C14 C13 C17 120.71(12) . . ? C12 C13 C17 120.71(13) . . ? C13 C14 C15 122.04(12) . . ? C13 C14 H14 119.0 . . ? C15 C14 H14 119.0 . . ? C14 C15 C10 117.59(12) . . ? C14 C15 C18 121.60(12) . . ? C10 C15 C18 120.79(12) . . ? C11 C16 H16A 109.5 . . ? C11 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C11 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C13 C17 H17A 109.5 . . ? C13 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C13 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C15 C18 H18A 109.5 . . ? C15 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C15 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C1 N1 C2 111.71(11) . . ? C1 N1 C4 122.51(11) . . ? C2 N1 C4 125.12(11) . . ? C1 N2 C3 111.60(11) . . ? C1 N2 C10 121.73(11) . . ? C3 N2 C10 126.54(11) . . ? C8 N3 C9 117.58(11) . . ? C8 N3 Ag1 120.05(9) . 1_455 ? C9 N3 Ag1 121.85(9) . 1_455 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 Ag1 Cl1 Ag1 128.17(4) . . . 2_565 ? N3 Ag1 Cl1 Ag1 -97.35(3) 1_655 . . 2_565 ? Cl1 Ag1 Cl1 Ag1 0.0 2_565 . . 2_565 ? N3 Ag1 C1 N2 16.78(13) 1_655 . . . ? Cl1 Ag1 C1 N2 -99.03(10) 2_565 . . . ? Cl1 Ag1 C1 N2 135.73(10) . . . . ? Ag1 Ag1 C1 N2 -163.15(8) 2_565 . . . ? N3 Ag1 C1 N1 -158.32(10) 1_655 . . . ? Cl1 Ag1 C1 N1 85.88(12) 2_565 . . . ? Cl1 Ag1 C1 N1 -39.37(12) . . . . ? Ag1 Ag1 C1 N1 21.75(14) 2_565 . . . ? N1 C2 C3 N2 0.14(15) . . . . ? N1 C4 C5 C9 -129.98(13) . . . . ? N1 C4 C5 C6 50.92(18) . . . . ? C9 C5 C6 C7 1.7(2) . . . . ? C4 C5 C6 C7 -179.19(13) . . . . ? C5 C6 C7 C8 -0.7(2) . . . . ? C6 C7 C8 N3 -0.9(2) . . . . ? C6 C5 C9 N3 -1.3(2) . . . . ? C4 C5 C9 N3 179.53(13) . . . . ? C15 C10 C11 C12 -0.7(2) . . . . ? N2 C10 C11 C12 -177.17(12) . . . . ? C15 C10 C11 C16 177.36(13) . . . . ? N2 C10 C11 C16 0.89(19) . . . . ? C10 C11 C12 C13 1.5(2) . . . . ? C16 C11 C12 C13 -176.57(14) . . . . ? C11 C12 C13 C14 -1.4(2) . . . . ? C11 C12 C13 C17 176.98(13) . . . . ? C12 C13 C14 C15 0.6(2) . . . . ? C17 C13 C14 C15 -177.81(13) . . . . ? C13 C14 C15 C10 0.1(2) . . . . ? C13 C14 C15 C18 178.40(13) . . . . ? C11 C10 C15 C14 -0.1(2) . . . . ? N2 C10 C15 C14 176.35(12) . . . . ? C11 C10 C15 C18 -178.38(13) . . . . ? N2 C10 C15 C18 -1.93(19) . . . . ? N2 C1 N1 C2 -0.21(14) . . . . ? Ag1 C1 N1 C2 175.66(10) . . . . ? N2 C1 N1 C4 170.93(11) . . . . ? Ag1 C1 N1 C4 -13.20(18) . . . . ? C3 C2 N1 C1 0.04(16) . . . . ? C3 C2 N1 C4 -170.82(12) . . . . ? C5 C4 N1 C1 -89.74(15) . . . . ? C5 C4 N1 C2 80.19(16) . . . . ? N1 C1 N2 C3 0.29(14) . . . . ? Ag1 C1 N2 C3 -175.90(9) . . . . ? N1 C1 N2 C10 -175.77(11) . . . . ? Ag1 C1 N2 C10 8.03(17) . . . . ? C2 C3 N2 C1 -0.28(16) . . . . ? C2 C3 N2 C10 175.56(12) . . . . ? C11 C10 N2 C1 87.93(15) . . . . ? C15 C10 N2 C1 -88.65(15) . . . . ? C11 C10 N2 C3 -87.51(16) . . . . ? C15 C10 N2 C3 95.90(16) . . . . ? C7 C8 N3 C9 1.3(2) . . . . ? C7 C8 N3 Ag1 173.07(10) . . . 1_455 ? C5 C9 N3 C8 -0.1(2) . . . . ? C5 C9 N3 Ag1 -171.79(10) . . . 1_455 ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.367 _refine_diff_density_min -0.472 _refine_diff_density_rms 0.052 data_4 _database_code_depnum_ccdc_archive 'CCDC 773280' #TrackingRef 'publ.cif' #data_s4190a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C19 H19 Ag F3 N3 O3 S' _chemical_formula_sum 'C19 H19 Ag F3 N3 O3 S' _chemical_formula_weight 534.30 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' 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' 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 19.9067(13) _cell_length_b 13.9335(7) _cell_length_c 15.7007(5) _cell_angle_alpha 90.00 _cell_angle_beta 103.914(4) _cell_angle_gamma 90.00 _cell_volume 4227.1(4) _cell_formula_units_Z 8 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 19911 _cell_measurement_theta_min 1.80 _cell_measurement_theta_max 27.48 _exptl_crystal_description 'irregular shape' _exptl_crystal_colour colorless _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.679 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2144 _exptl_absorpt_coefficient_mu 1.104 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.81 _exptl_absorpt_correction_T_max 0.97 _exptl_absorpt_process_details '(SADABS; Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD diffractometer' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 52806 _diffrn_reflns_av_R_equivalents 0.0503 _diffrn_reflns_av_sigmaI/netI 0.0246 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.80 _diffrn_reflns_theta_max 26.00 _reflns_number_total 4149 _reflns_number_gt 3367 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'COLLECT (Nonius, 1999)' _computing_cell_refinement 'PEAKREF (Schreurs, 2005)' _computing_data_reduction 'EVALCCD (Duisenberg et al., 2003)' _computing_structure_solution 'SHELXS-86 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'PLATON (Spek, 2003)' _computing_publication_material 'PLATON (Spek, 2003)' _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^)+(0.0231P)^2^+12.8578P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4149 _refine_ls_number_parameters 274 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0420 _refine_ls_R_factor_gt 0.0272 _refine_ls_wR_factor_ref 0.0626 _refine_ls_wR_factor_gt 0.0574 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.022 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.0000 0.28884(2) 0.7500 0.02131(8) Uani 1 2 d S . . Ag2 Ag 0.0000 0.08504(2) 0.2500 0.02736(9) Uani 1 2 d S . . C1 C 0.08238(13) 0.28512(19) 0.68980(16) 0.0201(6) Uani 1 1 d . . . C2 C 0.15653(14) 0.2377(2) 0.61021(18) 0.0250(6) Uani 1 1 d . . . H2 H 0.1777 0.1995 0.5738 0.030 Uiso 1 1 calc R . . C3 C 0.17696(15) 0.3256(2) 0.64266(18) 0.0265(6) Uani 1 1 d . . . H3 H 0.2154 0.3612 0.6339 0.032 Uiso 1 1 calc R . . C4 C 0.05711(14) 0.12734(19) 0.61420(17) 0.0219(6) Uani 1 1 d . . . H4A H 0.0336 0.1099 0.6609 0.026 Uiso 1 1 calc R . . H4B H 0.0877 0.0734 0.6071 0.026 Uiso 1 1 calc R . . C5 C 0.00373(14) 0.14347(19) 0.52913(17) 0.0203(6) Uani 1 1 d . . . C6 C -0.05689(15) 0.1934(2) 0.52574(19) 0.0276(6) Uani 1 1 d . . . H6 H -0.0670 0.2170 0.5781 0.033 Uiso 1 1 calc R . . C7 C -0.10233(15) 0.2087(2) 0.44603(19) 0.0302(7) Uani 1 1 d . . . H7 H -0.1440 0.2435 0.4425 0.036 Uiso 1 1 calc R . . C8 C -0.08677(15) 0.1728(2) 0.37108(19) 0.0271(6) Uani 1 1 d . . . H8 H -0.1187 0.1830 0.3162 0.033 Uiso 1 1 calc R . . C9 C 0.01588(14) 0.11042(19) 0.45104(17) 0.0219(6) Uani 1 1 d . . . H9 H 0.0575 0.0763 0.4530 0.026 Uiso 1 1 calc R . . C10 C 0.13154(14) 0.4446(2) 0.73589(17) 0.0228(6) Uani 1 1 d . . . C11 C 0.08494(15) 0.5156(2) 0.69704(18) 0.0280(7) Uani 1 1 d . . . C12 C 0.08565(16) 0.6013(2) 0.7422(2) 0.0322(7) Uani 1 1 d . . . H12 H 0.0543 0.6507 0.7168 0.039 Uiso 1 1 calc R . . C13 C 0.13074(16) 0.6173(2) 0.82336(19) 0.0304(7) Uani 1 1 d . . . C14 C 0.17695(16) 0.5458(2) 0.85899(18) 0.0291(7) Uani 1 1 d . . . H14 H 0.2085 0.5565 0.9140 0.035 Uiso 1 1 calc R . . C15 C 0.17856(14) 0.4582(2) 0.81641(17) 0.0242(6) Uani 1 1 d . . . C16 C 0.03568(19) 0.5013(2) 0.6093(2) 0.0448(9) Uani 1 1 d . . . H16A H -0.0029 0.4607 0.6160 0.067 Uiso 1 1 calc R . . H16B H 0.0599 0.4702 0.5693 0.067 Uiso 1 1 calc R . . H16C H 0.0179 0.5637 0.5851 0.067 Uiso 1 1 calc R . . C17 C 0.1285(2) 0.7103(2) 0.8717(2) 0.0457(9) Uani 1 1 d . . . H17A H 0.0927 0.7520 0.8366 0.069 Uiso 0.50 1 calc PR . . H17B H 0.1736 0.7422 0.8816 0.069 Uiso 0.50 1 calc PR . . H17C H 0.1177 0.6970 0.9282 0.069 Uiso 0.50 1 calc PR . . H17D H 0.1632 0.7088 0.9277 0.069 Uiso 0.50 1 calc PR . . H17E H 0.0824 0.7186 0.8827 0.069 Uiso 0.50 1 calc PR . . H17F H 0.1383 0.7638 0.8360 0.069 Uiso 0.50 1 calc PR . . C18 C 0.22926(17) 0.3823(2) 0.8575(2) 0.0360(7) Uani 1 1 d . . . H18A H 0.2050 0.3311 0.8807 0.054 Uiso 1 1 calc R . . H18B H 0.2646 0.4105 0.9055 0.054 Uiso 1 1 calc R . . H18C H 0.2514 0.3558 0.8133 0.054 Uiso 1 1 calc R . . C19 C -0.22011(15) -0.0955(2) 0.13079(18) 0.0281(6) Uani 1 1 d . . . N1 N 0.09889(11) 0.21402(16) 0.64025(13) 0.0198(5) Uani 1 1 d . . . N2 N 0.13082(11) 0.35354(16) 0.69119(14) 0.0215(5) Uani 1 1 d . . . N3 N -0.02833(12) 0.12420(16) 0.37257(14) 0.0241(5) Uani 1 1 d . . . F1 F -0.21622(10) -0.13721(14) 0.20747(11) 0.0437(5) Uani 1 1 d . . . F2 F -0.20798(10) -0.16175(12) 0.07553(11) 0.0392(4) Uani 1 1 d . . . F3 F -0.28478(9) -0.06475(13) 0.10016(13) 0.0411(5) Uani 1 1 d . . . S1 S -0.15891(4) 0.00388(5) 0.13998(5) 0.02530(16) Uani 1 1 d . . . O1 O -0.09197(10) -0.04150(14) 0.16872(13) 0.0298(5) Uani 1 1 d . . . O2 O -0.17712(11) 0.06489(16) 0.20457(15) 0.0411(6) Uani 1 1 d . . . O3 O -0.17390(11) 0.04227(16) 0.05242(14) 0.0401(6) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.02481(16) 0.02225(16) 0.01657(15) 0.000 0.00439(12) 0.000 Ag2 0.03301(18) 0.03381(19) 0.01377(15) 0.000 0.00270(12) 0.000 C1 0.0230(14) 0.0227(14) 0.0125(12) 0.0017(11) 0.0000(11) 0.0003(12) C2 0.0247(15) 0.0311(16) 0.0192(14) -0.0019(12) 0.0058(12) 0.0001(12) C3 0.0236(15) 0.0322(16) 0.0236(15) -0.0015(13) 0.0055(12) -0.0059(12) C4 0.0286(15) 0.0178(14) 0.0186(13) -0.0011(11) 0.0041(11) -0.0024(11) C5 0.0254(15) 0.0163(13) 0.0181(13) -0.0014(11) 0.0026(11) -0.0073(11) C6 0.0270(15) 0.0312(17) 0.0248(15) -0.0078(13) 0.0064(12) -0.0029(13) C7 0.0232(15) 0.0362(17) 0.0283(16) -0.0067(14) 0.0005(12) 0.0030(13) C8 0.0260(16) 0.0280(15) 0.0226(15) -0.0012(12) -0.0037(12) -0.0049(13) C9 0.0248(14) 0.0206(14) 0.0194(13) 0.0008(11) 0.0034(11) -0.0025(12) C10 0.0279(15) 0.0211(14) 0.0183(13) -0.0022(11) 0.0036(12) -0.0062(12) C11 0.0320(16) 0.0265(16) 0.0219(14) 0.0033(12) -0.0004(12) -0.0023(13) C12 0.0390(17) 0.0233(15) 0.0308(16) 0.0045(13) 0.0016(13) 0.0025(14) C13 0.0429(18) 0.0201(15) 0.0282(15) -0.0021(12) 0.0089(14) -0.0038(13) C14 0.0355(17) 0.0264(16) 0.0203(14) -0.0018(13) -0.0031(13) -0.0062(13) C15 0.0276(15) 0.0239(15) 0.0187(14) 0.0011(12) 0.0009(12) -0.0033(12) C16 0.053(2) 0.0356(19) 0.0335(18) 0.0013(16) -0.0144(16) 0.0032(17) C17 0.070(3) 0.0268(17) 0.0350(18) -0.0048(15) 0.0031(17) 0.0020(17) C18 0.0404(18) 0.0343(18) 0.0265(16) -0.0012(13) -0.0052(13) 0.0050(14) C19 0.0313(16) 0.0271(16) 0.0235(14) 0.0002(13) 0.0019(12) -0.0018(13) N1 0.0218(12) 0.0229(12) 0.0133(11) 0.0005(9) 0.0016(9) -0.0008(10) N2 0.0237(12) 0.0213(12) 0.0183(11) -0.0024(10) 0.0028(10) -0.0049(10) N3 0.0273(13) 0.0255(13) 0.0173(11) -0.0037(10) 0.0014(10) -0.0055(10) F1 0.0535(12) 0.0463(11) 0.0309(10) 0.0116(9) 0.0095(9) -0.0069(9) F2 0.0528(12) 0.0266(10) 0.0371(10) -0.0098(8) 0.0089(9) -0.0075(8) F3 0.0238(9) 0.0431(11) 0.0516(12) 0.0013(9) -0.0006(8) -0.0050(8) S1 0.0235(4) 0.0223(4) 0.0261(4) -0.0020(3) -0.0019(3) -0.0008(3) O1 0.0257(11) 0.0321(11) 0.0285(11) -0.0026(9) 0.0004(9) 0.0037(9) O2 0.0306(12) 0.0382(13) 0.0489(14) -0.0196(11) -0.0011(10) 0.0033(10) O3 0.0364(13) 0.0392(13) 0.0370(13) 0.0145(10) -0.0064(10) -0.0091(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 C1 2.081(3) 2_556 ? Ag1 C1 2.081(3) . ? Ag2 N3 2.200(2) . ? Ag2 N3 2.200(2) 2 ? C1 N1 1.348(3) . ? C1 N2 1.352(3) . ? C2 C3 1.352(4) . ? C2 N1 1.381(3) . ? C2 H2 0.9500 . ? C3 N2 1.383(4) . ? C3 H3 0.9500 . ? C4 N1 1.468(3) . ? C4 C5 1.510(4) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.383(4) . ? C5 C9 1.384(4) . ? C6 C7 1.373(4) . ? C6 H6 0.9500 . ? C7 C8 1.380(4) . ? C7 H7 0.9500 . ? C8 N3 1.342(4) . ? C8 H8 0.9500 . ? C9 N3 1.345(3) . ? C9 H9 0.9500 . ? C10 C11 1.393(4) . ? C10 C15 1.393(4) . ? C10 N2 1.448(3) . ? C11 C12 1.387(4) . ? C11 C16 1.500(4) . ? C12 C13 1.389(4) . ? C12 H12 0.9500 . ? C13 C14 1.379(4) . ? C13 C17 1.508(4) . ? C14 C15 1.395(4) . ? C14 H14 0.9500 . ? C15 C18 1.497(4) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C17 H17D 0.9800 . ? C17 H17E 0.9800 . ? C17 H17F 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 F1 1.322(3) . ? C19 F2 1.328(3) . ? C19 F3 1.332(3) . ? C19 S1 1.827(3) . ? S1 O2 1.435(2) . ? S1 O3 1.438(2) . ? S1 O1 1.446(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 C1 Ag1 C1 177.15(15) 2_556 . ? N3 Ag2 N3 151.28(12) . 2 ? N1 C1 N2 104.8(2) . . ? N1 C1 Ag1 127.48(19) . . ? N2 C1 Ag1 127.72(19) . . ? C3 C2 N1 106.7(2) . . ? C3 C2 H2 126.7 . . ? N1 C2 H2 126.7 . . ? C2 C3 N2 106.5(2) . . ? C2 C3 H3 126.8 . . ? N2 C3 H3 126.8 . . ? N1 C4 C5 110.8(2) . . ? N1 C4 H4A 109.5 . . ? C5 C4 H4A 109.5 . . ? N1 C4 H4B 109.5 . . ? C5 C4 H4B 109.5 . . ? H4A C4 H4B 108.1 . . ? C6 C5 C9 118.0(2) . . ? C6 C5 C4 122.0(2) . . ? C9 C5 C4 119.9(2) . . ? C7 C6 C5 119.4(3) . . ? C7 C6 H6 120.3 . . ? C5 C6 H6 120.3 . . ? C6 C7 C8 119.2(3) . . ? C6 C7 H7 120.4 . . ? C8 C7 H7 120.4 . . ? N3 C8 C7 122.6(3) . . ? N3 C8 H8 118.7 . . ? C7 C8 H8 118.7 . . ? N3 C9 C5 123.3(3) . . ? N3 C9 H9 118.4 . . ? C5 C9 H9 118.4 . . ? C11 C10 C15 122.1(3) . . ? C11 C10 N2 118.8(2) . . ? C15 C10 N2 119.0(2) . . ? C12 C11 C10 117.7(3) . . ? C12 C11 C16 120.5(3) . . ? C10 C11 C16 121.8(3) . . ? C11 C12 C13 122.1(3) . . ? C11 C12 H12 118.9 . . ? C13 C12 H12 118.9 . . ? C14 C13 C12 118.5(3) . . ? C14 C13 C17 120.9(3) . . ? C12 C13 C17 120.5(3) . . ? C13 C14 C15 121.8(3) . . ? C13 C14 H14 119.1 . . ? C15 C14 H14 119.1 . . ? C10 C15 C14 117.8(3) . . ? C10 C15 C18 122.1(3) . . ? C14 C15 C18 120.1(3) . . ? C11 C16 H16A 109.5 . . ? C11 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C11 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C13 C17 H17A 109.5 . . ? C13 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C13 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C13 C17 H17D 109.5 . . ? H17A C17 H17D 141.1 . . ? H17B C17 H17D 56.3 . . ? H17C C17 H17D 56.3 . . ? C13 C17 H17E 109.5 . . ? H17A C17 H17E 56.3 . . ? H17B C17 H17E 141.1 . . ? H17C C17 H17E 56.3 . . ? H17D C17 H17E 109.5 . . ? C13 C17 H17F 109.5 . . ? H17A C17 H17F 56.3 . . ? H17B C17 H17F 56.3 . . ? H17C C17 H17F 141.1 . . ? H17D C17 H17F 109.5 . . ? H17E C17 H17F 109.5 . . ? C15 C18 H18A 109.5 . . ? C15 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C15 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? F1 C19 F2 108.0(2) . . ? F1 C19 F3 108.1(2) . . ? F2 C19 F3 107.4(2) . . ? F1 C19 S1 111.7(2) . . ? F2 C19 S1 110.9(2) . . ? F3 C19 S1 110.7(2) . . ? C1 N1 C2 111.1(2) . . ? C1 N1 C4 124.4(2) . . ? C2 N1 C4 124.3(2) . . ? C1 N2 C3 111.0(2) . . ? C1 N2 C10 123.3(2) . . ? C3 N2 C10 125.7(2) . . ? C8 N3 C9 117.5(2) . . ? C8 N3 Ag2 120.90(18) . . ? C9 N3 Ag2 121.13(18) . . ? O2 S1 O3 115.19(14) . . ? O2 S1 O1 114.14(12) . . ? O3 S1 O1 115.14(13) . . ? O2 S1 C19 103.17(14) . . ? O3 S1 C19 103.02(13) . . ? O1 S1 C19 103.90(13) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C2 C3 N2 -0.4(3) . . . . ? N1 C4 C5 C6 -78.3(3) . . . . ? N1 C4 C5 C9 99.6(3) . . . . ? C9 C5 C6 C7 -0.2(4) . . . . ? C4 C5 C6 C7 177.7(3) . . . . ? C5 C6 C7 C8 0.7(4) . . . . ? C6 C7 C8 N3 -0.7(5) . . . . ? C6 C5 C9 N3 -0.3(4) . . . . ? C4 C5 C9 N3 -178.2(2) . . . . ? C15 C10 C11 C12 -1.2(4) . . . . ? N2 C10 C11 C12 178.6(3) . . . . ? C15 C10 C11 C16 178.4(3) . . . . ? N2 C10 C11 C16 -1.8(4) . . . . ? C10 C11 C12 C13 -0.1(5) . . . . ? C16 C11 C12 C13 -179.7(3) . . . . ? C11 C12 C13 C14 1.2(5) . . . . ? C11 C12 C13 C17 -178.1(3) . . . . ? C12 C13 C14 C15 -1.1(5) . . . . ? C17 C13 C14 C15 178.2(3) . . . . ? C11 C10 C15 C14 1.3(4) . . . . ? N2 C10 C15 C14 -178.5(2) . . . . ? C11 C10 C15 C18 -179.1(3) . . . . ? N2 C10 C15 C18 1.1(4) . . . . ? C13 C14 C15 C10 -0.1(4) . . . . ? C13 C14 C15 C18 -179.7(3) . . . . ? N2 C1 N1 C2 -0.5(3) . . . . ? Ag1 C1 N1 C2 179.06(18) . . . . ? N2 C1 N1 C4 -174.7(2) . . . . ? Ag1 C1 N1 C4 4.9(4) . . . . ? C3 C2 N1 C1 0.6(3) . . . . ? C3 C2 N1 C4 174.8(2) . . . . ? C5 C4 N1 C1 88.8(3) . . . . ? C5 C4 N1 C2 -84.7(3) . . . . ? N1 C1 N2 C3 0.3(3) . . . . ? Ag1 C1 N2 C3 -179.33(19) . . . . ? N1 C1 N2 C10 178.4(2) . . . . ? Ag1 C1 N2 C10 -1.2(4) . . . . ? C2 C3 N2 C1 0.1(3) . . . . ? C2 C3 N2 C10 -178.0(2) . . . . ? C11 C10 N2 C1 -76.7(3) . . . . ? C15 C10 N2 C1 103.0(3) . . . . ? C11 C10 N2 C3 101.2(3) . . . . ? C15 C10 N2 C3 -79.1(3) . . . . ? C7 C8 N3 C9 0.3(4) . . . . ? C7 C8 N3 Ag2 -172.1(2) . . . . ? C5 C9 N3 C8 0.2(4) . . . . ? C5 C9 N3 Ag2 172.54(19) . . . . ? N3 Ag2 N3 C8 63.0(2) 2 . . . ? N3 Ag2 N3 C9 -109.1(2) 2 . . . ? F1 C19 S1 O2 -56.6(2) . . . . ? F2 C19 S1 O2 -177.11(19) . . . . ? F3 C19 S1 O2 63.8(2) . . . . ? F1 C19 S1 O3 -176.8(2) . . . . ? F2 C19 S1 O3 62.7(2) . . . . ? F3 C19 S1 O3 -56.4(2) . . . . ? F1 C19 S1 O1 62.8(2) . . . . ? F2 C19 S1 O1 -57.7(2) . . . . ? F3 C19 S1 O1 -176.81(19) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.893 _refine_diff_density_min -0.512 _refine_diff_density_rms 0.077 data_5A _database_code_depnum_ccdc_archive 'CCDC 773281' #TrackingRef 'publ.cif' #data_s4155a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_formula_moiety '2(C62 H47 Ag Cl N7 Zn), C7 H8' _chemical_formula_sum 'C131 H102 Ag2 Cl2 N14 Zn2' _chemical_formula_weight 2289.65 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' 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' N N 0.0061 0.0033 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.8301(4) _cell_length_b 21.1321(7) _cell_length_c 24.3335(10) _cell_angle_alpha 90.00 _cell_angle_beta 101.511(2) _cell_angle_gamma 90.00 _cell_volume 5457.0(4) _cell_formula_units_Z 2 _cell_measurement_temperature 110(2) _cell_measurement_reflns_used 28477 _cell_measurement_theta_min 1.71 _cell_measurement_theta_max 27.49 _exptl_crystal_description parallelepiped _exptl_crystal_colour purple _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.393 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2348 _exptl_absorpt_coefficient_mu 0.896 _exptl_absorpt_correction_type analytical _exptl_absorpt_correction_T_min 0.796 _exptl_absorpt_correction_T_max 0.916 _exptl_absorpt_process_details '(SADABS; Sheldrick, 2006)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 110(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Nonius KappaCCD diffractometer' _diffrn_measurement_method '\f and \w scans' _diffrn_reflns_number 78401 _diffrn_reflns_av_R_equivalents 0.0516 _diffrn_reflns_av_sigmaI/netI 0.0468 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 27.50 _reflns_number_total 12507 _reflns_number_gt 9064 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'COLLECT (Nonius, 1999)' _computing_cell_refinement 'PEAKREF (Schreurs, 2005)' _computing_data_reduction 'EVALCCD (Duisenberg et al., 2003)' _computing_structure_solution 'DIRDIF08 (Beurskens et al., 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'PLATON (Spek, 2003)' _computing_publication_material 'PLATON (Spek, 2003)' _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^)+(0.0381P)^2^+7.3207P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12507 _refine_ls_number_parameters 716 _refine_ls_number_restraints 102 _refine_ls_R_factor_all 0.0734 _refine_ls_R_factor_gt 0.0403 _refine_ls_wR_factor_ref 0.0954 _refine_ls_wR_factor_gt 0.0837 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.045 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.16091(2) 0.524045(11) 0.046923(9) 0.02105(7) Uani 1 1 d . . . Zn1 Zn 0.26680(3) 0.250493(15) 0.316744(13) 0.01356(8) Uani 1 1 d . . . Cl1 Cl 0.06166(7) 0.56528(4) -0.04036(3) 0.02887(18) Uani 1 1 d . . . C1 C 0.2853(3) 0.49847(13) 0.11967(12) 0.0180(6) Uani 1 1 d . . . C2 C 0.3700(3) 0.45566(15) 0.20380(14) 0.0296(7) Uani 1 1 d . . . H2 H 0.3762 0.4338 0.2384 0.035 Uiso 1 1 calc R . . C3 C 0.4641(3) 0.48121(15) 0.18399(13) 0.0277(7) Uani 1 1 d . . . H3 H 0.5506 0.4814 0.2017 0.033 Uiso 1 1 calc R . . C4 C 0.1377(3) 0.44295(13) 0.17034(13) 0.0201(6) Uani 1 1 d . . . H4A H 0.0731 0.4563 0.1376 0.024 Uiso 1 1 calc R . . H4B H 0.1149 0.4608 0.2046 0.024 Uiso 1 1 calc R . . C5 C 0.1407(2) 0.37218(13) 0.17404(12) 0.0174(6) Uani 1 1 d . . . C6 C 0.1326(3) 0.33414(14) 0.12693(12) 0.0212(6) Uani 1 1 d . . . H6 H 0.1198 0.3523 0.0905 0.025 Uiso 1 1 calc R . . C7 C 0.1437(3) 0.26941(14) 0.13391(12) 0.0234(7) Uani 1 1 d . . . H7 H 0.1367 0.2424 0.1023 0.028 Uiso 1 1 calc R . . C8 C 0.1648(3) 0.24446(14) 0.18734(12) 0.0204(6) Uani 1 1 d . . . H8 H 0.1739 0.1999 0.1919 0.024 Uiso 1 1 calc R . . C9 C 0.1598(2) 0.34296(13) 0.22585(12) 0.0163(6) Uani 1 1 d . . . H9 H 0.1638 0.3687 0.2581 0.020 Uiso 1 1 calc R . . C10 C 0.4869(2) 0.54155(15) 0.09914(12) 0.0204(6) Uani 1 1 d . . . C11 C 0.4777(3) 0.60709(14) 0.09609(12) 0.0198(6) Uani 1 1 d . . . C12 C 0.5595(3) 0.63880(16) 0.06813(12) 0.0244(7) Uani 1 1 d . . . H12 H 0.5547 0.6836 0.0652 0.029 Uiso 1 1 calc R . . C13 C 0.6475(3) 0.60682(18) 0.04453(13) 0.0293(8) Uani 1 1 d . . . C14 C 0.6521(3) 0.54150(17) 0.04838(13) 0.0305(8) Uani 1 1 d . . . H14 H 0.7122 0.5193 0.0321 0.037 Uiso 1 1 calc R . . C15 C 0.5722(3) 0.50740(15) 0.07511(12) 0.0244(7) Uani 1 1 d . . . C16 C 0.3841(3) 0.64360(14) 0.12161(13) 0.0242(7) Uani 1 1 d . . . H16A H 0.3017 0.6428 0.0961 0.036 Uiso 1 1 calc R . . H16B H 0.4126 0.6875 0.1279 0.036 Uiso 1 1 calc R . . H16C H 0.3769 0.6243 0.1574 0.036 Uiso 1 1 calc R . . C17 C 0.7348(3) 0.6422(2) 0.01406(15) 0.0431(10) Uani 1 1 d . . . H17A H 0.8163 0.6204 0.0197 0.065 Uiso 1 1 calc R . . H17B H 0.7471 0.6854 0.0288 0.065 Uiso 1 1 calc R . . H17C H 0.6977 0.6437 -0.0261 0.065 Uiso 1 1 calc R . . C18 C 0.5791(3) 0.43638(16) 0.07760(15) 0.0365(8) Uani 1 1 d . . . H18A H 0.6146 0.4230 0.1161 0.055 Uiso 1 1 calc R . . H18B H 0.6329 0.4212 0.0524 0.055 Uiso 1 1 calc R . . H18C H 0.4943 0.4187 0.0659 0.055 Uiso 1 1 calc R . . C19 C 0.4510(2) 0.18808(13) 0.25336(12) 0.0178(6) Uani 1 1 d . . . C20 C 0.4649(3) 0.13233(14) 0.22118(12) 0.0220(6) Uani 1 1 d . . . H20 H 0.5254 0.1260 0.1983 0.026 Uiso 1 1 calc R . . C21 C 0.3762(3) 0.09082(14) 0.22954(12) 0.0210(6) Uani 1 1 d . . . H21 H 0.3625 0.0497 0.2138 0.025 Uiso 1 1 calc R . . C22 C 0.3056(2) 0.12059(13) 0.26704(11) 0.0155(6) Uani 1 1 d . . . C23 C 0.2005(2) 0.09438(13) 0.28439(11) 0.0163(6) Uani 1 1 d . . . C24 C 0.1272(2) 0.12510(13) 0.31777(11) 0.0157(6) Uani 1 1 d . . . C25 C 0.0176(3) 0.09804(14) 0.33403(12) 0.0205(6) Uani 1 1 d . . . H25 H -0.0151 0.0567 0.3253 0.025 Uiso 1 1 calc R . . C26 C -0.0296(3) 0.14197(13) 0.36375(12) 0.0203(6) Uani 1 1 d . . . H26 H -0.1017 0.1374 0.3801 0.024 Uiso 1 1 calc R . . C27 C 0.0488(2) 0.19733(13) 0.36637(11) 0.0156(6) Uani 1 1 d . . . C28 C 0.0317(2) 0.25367(13) 0.39367(11) 0.0162(6) Uani 1 1 d . . . C29 C 0.1089(2) 0.30741(13) 0.39654(11) 0.0158(6) Uani 1 1 d . . . C30 C 0.0990(3) 0.36234(14) 0.43054(12) 0.0197(6) Uani 1 1 d . . . H30 H 0.0392 0.3688 0.4537 0.024 Uiso 1 1 calc R . . C31 C 0.1904(3) 0.40285(14) 0.42331(12) 0.0201(6) Uani 1 1 d . . . H31 H 0.2067 0.4433 0.4402 0.024 Uiso 1 1 calc R . . C32 C 0.2592(3) 0.37319(13) 0.38513(11) 0.0166(6) Uani 1 1 d . . . C33 C 0.3651(2) 0.40014(13) 0.36902(11) 0.0163(6) Uani 1 1 d . . . C34 C 0.4419(2) 0.36843(13) 0.33771(11) 0.0164(6) Uani 1 1 d . . . C35 C 0.5502(2) 0.39598(14) 0.32035(12) 0.0182(6) Uani 1 1 d . . . H35 H 0.5843 0.4369 0.3296 0.022 Uiso 1 1 calc R . . C36 C 0.5934(2) 0.35232(14) 0.28848(12) 0.0181(6) Uani 1 1 d . . . H36 H 0.6635 0.3569 0.2707 0.022 Uiso 1 1 calc R . . C37 C 0.5134(2) 0.29741(14) 0.28630(11) 0.0166(6) Uani 1 1 d . . . C38 C 0.5256(2) 0.24245(14) 0.25588(12) 0.0176(6) Uani 1 1 d . . . C39 C 0.1626(2) 0.02861(13) 0.26544(12) 0.0181(6) Uani 1 1 d . . . C40 C 0.1139(3) 0.01558(15) 0.20921(14) 0.0294(7) Uani 1 1 d . . . H40 H 0.1038 0.0490 0.1826 0.035 Uiso 1 1 calc R . . C41 C 0.0798(3) -0.04537(17) 0.19135(15) 0.0361(8) Uani 1 1 d . . . H41 H 0.0464 -0.0534 0.1528 0.043 Uiso 1 1 calc R . . C42 C 0.0944(3) -0.09425(16) 0.22952(15) 0.0314(8) Uani 1 1 d . . . H42 H 0.0720 -0.1362 0.2174 0.038 Uiso 1 1 calc R . . C43 C 0.1416(3) -0.08213(14) 0.28526(15) 0.0273(7) Uani 1 1 d . . . H43 H 0.1515 -0.1158 0.3116 0.033 Uiso 1 1 calc R . . C44 C 0.1749(2) -0.02126(14) 0.30335(13) 0.0211(6) Uani 1 1 d . . . H44 H 0.2065 -0.0135 0.3421 0.025 Uiso 1 1 calc R . . C45 C -0.0753(2) 0.25720(13) 0.42456(12) 0.0171(6) Uani 1 1 d . . . C46 C -0.0762(3) 0.21957(14) 0.47126(12) 0.0209(6) Uani 1 1 d . . . H46 H -0.0093 0.1906 0.4835 0.025 Uiso 1 1 calc R . . C47 C -0.1736(3) 0.22390(15) 0.50015(13) 0.0250(7) Uani 1 1 d . . . H47 H -0.1733 0.1979 0.5320 0.030 Uiso 1 1 calc R . . C48 C -0.2716(3) 0.26596(15) 0.48286(13) 0.0255(7) Uani 1 1 d . . . H48 H -0.3375 0.2695 0.5033 0.031 Uiso 1 1 calc R . . C49 C -0.2731(3) 0.30272(15) 0.43584(13) 0.0230(7) Uani 1 1 d . . . H49 H -0.3413 0.3309 0.4233 0.028 Uiso 1 1 calc R . . C50 C -0.1753(3) 0.29858(14) 0.40678(12) 0.0195(6) Uani 1 1 d . . . H50 H -0.1767 0.3242 0.3746 0.023 Uiso 1 1 calc R . . C51 C 0.3955(3) 0.46746(14) 0.38583(12) 0.0206(6) Uani 1 1 d . . . C52 C 0.5063(3) 0.48362(15) 0.42277(13) 0.0283(7) Uani 1 1 d . . . H52 H 0.5650 0.4515 0.4375 0.034 Uiso 1 1 calc R . . C53 C 0.5319(4) 0.54625(17) 0.43832(15) 0.0382(9) Uani 1 1 d . . . H53 H 0.6080 0.5568 0.4635 0.046 Uiso 1 1 calc R . . C54 C 0.4474(4) 0.59313(17) 0.41730(16) 0.0402(9) Uani 1 1 d . . . H54 H 0.4647 0.6359 0.4282 0.048 Uiso 1 1 calc R . . C55 C 0.3374(4) 0.57792(16) 0.38037(16) 0.0377(9) Uani 1 1 d . . . H55 H 0.2793 0.6103 0.3657 0.045 Uiso 1 1 calc R . . C56 C 0.3114(3) 0.51540(15) 0.36452(14) 0.0279(7) Uani 1 1 d . . . H56 H 0.2356 0.5053 0.3389 0.033 Uiso 1 1 calc R . . C57 C 0.6282(3) 0.24243(13) 0.22248(12) 0.0184(6) Uani 1 1 d . . . C58 C 0.7472(3) 0.22005(16) 0.24561(14) 0.0292(7) Uani 1 1 d . . . H58 H 0.7641 0.2039 0.2828 0.035 Uiso 1 1 calc R . . C59 C 0.8421(3) 0.22099(17) 0.21474(16) 0.0353(8) Uani 1 1 d . . . H59 H 0.9237 0.2056 0.2309 0.042 Uiso 1 1 calc R . . C60 C 0.8185(3) 0.24402(15) 0.16111(15) 0.0310(8) Uani 1 1 d . . . H60 H 0.8834 0.2443 0.1400 0.037 Uiso 1 1 calc R . . C61 C 0.7011(3) 0.26665(16) 0.13790(14) 0.0320(8) Uani 1 1 d . . . H61 H 0.6850 0.2831 0.1008 0.038 Uiso 1 1 calc R . . C62 C 0.6060(3) 0.26553(16) 0.16834(13) 0.0277(7) Uani 1 1 d . . . H62 H 0.5246 0.2808 0.1518 0.033 Uiso 1 1 calc R . . N1 N 0.2613(2) 0.46688(11) 0.16450(10) 0.0206(5) Uani 1 1 d . . . N2 N 0.4120(2) 0.50757(11) 0.13236(10) 0.0198(5) Uani 1 1 d . . . N3 N 0.1731(2) 0.28062(11) 0.23302(9) 0.0156(5) Uani 1 1 d . . . N4 N 0.3541(2) 0.17951(11) 0.28119(9) 0.0149(5) Uani 1 1 d . . . N5 N 0.1440(2) 0.18554(10) 0.33761(9) 0.0141(5) Uani 1 1 d . . . N6 N 0.2080(2) 0.31495(11) 0.36956(9) 0.0148(5) Uani 1 1 d . . . N7 N 0.4223(2) 0.30844(11) 0.31696(9) 0.0152(5) Uani 1 1 d . . . C63 C 0.0090(10) -0.0332(5) -0.0230(4) 0.069(2) Uani 0.50 1 d PDU A -1 C64 C 0.1044(14) -0.0172(7) 0.0215(6) 0.066(3) Uani 0.50 1 d PDU A -1 H64 H 0.1807 -0.0407 0.0286 0.079 Uiso 0.50 1 calc PR A -1 C65 C 0.0885(11) 0.0332(5) 0.0558(5) 0.073(3) Uani 0.50 1 d PDU A -1 H65 H 0.1561 0.0455 0.0850 0.088 Uiso 0.50 1 calc PR A -1 C66 C -0.0245(12) 0.0658(7) 0.0480(6) 0.071(3) Uani 0.50 1 d PDU A -1 H66 H -0.0367 0.0985 0.0732 0.085 Uiso 0.50 1 calc PR A -1 C67 C -0.1191(10) 0.0504(5) 0.0032(4) 0.071(3) Uani 0.50 1 d PDU A -1 H67 H -0.1950 0.0742 -0.0042 0.085 Uiso 0.50 1 calc PR A -1 C68 C -0.1029(13) 0.0000(7) -0.0313(7) 0.065(3) Uani 0.50 1 d PDU A -1 H68 H -0.1700 -0.0118 -0.0610 0.078 Uiso 0.50 1 calc PR A -1 C69 C 0.0257(16) -0.0895(7) -0.0606(6) 0.091(4) Uani 0.50 1 d PDU A -1 H69A H 0.0693 -0.0754 -0.0901 0.137 Uiso 0.50 1 calc PR A -1 H69B H -0.0571 -0.1066 -0.0778 0.137 Uiso 0.50 1 calc PR A -1 H69C H 0.0757 -0.1224 -0.0380 0.137 Uiso 0.50 1 calc PR A -1 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 0.01884(11) 0.02491(13) 0.01831(11) 0.00251(10) 0.00109(8) 0.00306(9) Zn1 0.01352(15) 0.01356(16) 0.01539(16) 0.00033(13) 0.00714(12) 0.00008(12) Cl1 0.0286(4) 0.0292(4) 0.0242(4) 0.0051(3) -0.0059(3) -0.0002(3) C1 0.0166(14) 0.0159(14) 0.0201(15) 0.0009(12) 0.0005(12) 0.0000(11) C2 0.0265(16) 0.0307(18) 0.0264(17) 0.0115(14) -0.0070(14) -0.0035(14) C3 0.0223(15) 0.0294(18) 0.0263(17) 0.0078(14) -0.0074(13) -0.0024(13) C4 0.0187(14) 0.0181(15) 0.0238(16) 0.0050(12) 0.0046(12) 0.0003(12) C5 0.0125(13) 0.0167(15) 0.0237(15) 0.0043(12) 0.0055(11) 0.0026(11) C6 0.0212(14) 0.0259(17) 0.0167(15) 0.0053(13) 0.0043(12) 0.0043(12) C7 0.0266(16) 0.0232(16) 0.0191(15) -0.0039(13) 0.0014(13) 0.0038(13) C8 0.0193(14) 0.0174(15) 0.0237(15) 0.0003(13) 0.0024(12) 0.0002(12) C9 0.0128(13) 0.0187(15) 0.0182(14) -0.0012(12) 0.0050(11) 0.0007(11) C10 0.0124(13) 0.0300(17) 0.0178(15) -0.0019(12) 0.0004(11) -0.0027(12) C11 0.0156(13) 0.0268(17) 0.0159(14) -0.0009(12) 0.0006(11) -0.0042(12) C12 0.0223(15) 0.0308(18) 0.0193(15) -0.0020(13) 0.0022(12) -0.0090(13) C13 0.0179(15) 0.054(2) 0.0162(15) -0.0064(15) 0.0034(12) -0.0122(15) C14 0.0185(15) 0.051(2) 0.0219(16) -0.0116(16) 0.0034(13) 0.0013(15) C15 0.0183(15) 0.0318(18) 0.0195(15) -0.0061(13) -0.0052(12) 0.0019(13) C16 0.0242(15) 0.0222(16) 0.0275(17) 0.0002(13) 0.0081(13) -0.0001(13) C17 0.0284(18) 0.074(3) 0.0292(19) -0.0078(19) 0.0121(15) -0.0197(18) C18 0.0309(18) 0.035(2) 0.040(2) -0.0101(16) -0.0026(16) 0.0058(15) C19 0.0144(13) 0.0212(15) 0.0197(15) 0.0024(12) 0.0082(11) 0.0027(11) C20 0.0225(15) 0.0253(17) 0.0224(16) -0.0028(13) 0.0146(13) 0.0021(13) C21 0.0234(15) 0.0178(15) 0.0237(16) -0.0016(12) 0.0091(13) 0.0032(12) C22 0.0160(13) 0.0159(14) 0.0157(14) 0.0011(11) 0.0053(11) 0.0035(11) C23 0.0183(14) 0.0135(14) 0.0173(14) 0.0018(11) 0.0042(11) 0.0014(11) C24 0.0138(13) 0.0163(15) 0.0178(14) 0.0020(11) 0.0051(11) -0.0009(11) C25 0.0198(14) 0.0162(15) 0.0278(16) 0.0009(12) 0.0099(13) -0.0032(12) C26 0.0191(14) 0.0215(16) 0.0235(16) 0.0024(12) 0.0121(12) -0.0003(12) C27 0.0134(13) 0.0193(15) 0.0148(14) 0.0036(11) 0.0044(11) 0.0019(11) C28 0.0142(13) 0.0207(15) 0.0144(13) 0.0049(12) 0.0044(11) 0.0029(11) C29 0.0161(13) 0.0186(15) 0.0132(13) 0.0024(11) 0.0042(11) 0.0032(11) C30 0.0221(14) 0.0222(16) 0.0171(14) -0.0002(12) 0.0095(12) 0.0029(12) C31 0.0254(15) 0.0171(15) 0.0197(15) -0.0052(12) 0.0089(12) 0.0010(12) C32 0.0197(14) 0.0156(14) 0.0154(14) 0.0012(11) 0.0054(11) 0.0033(11) C33 0.0173(13) 0.0148(14) 0.0165(14) 0.0013(11) 0.0026(11) 0.0010(11) C34 0.0155(13) 0.0190(15) 0.0144(14) 0.0022(11) 0.0024(11) -0.0014(11) C35 0.0164(13) 0.0171(15) 0.0203(15) 0.0033(12) 0.0017(12) -0.0031(11) C36 0.0129(13) 0.0246(16) 0.0170(14) 0.0042(12) 0.0037(11) -0.0017(11) C37 0.0113(12) 0.0226(15) 0.0165(14) 0.0037(12) 0.0040(11) 0.0013(11) C38 0.0132(13) 0.0230(16) 0.0184(14) 0.0038(12) 0.0076(11) 0.0032(11) C39 0.0120(12) 0.0192(15) 0.0247(15) -0.0008(12) 0.0078(11) 0.0012(11) C40 0.0350(18) 0.0271(18) 0.0259(17) -0.0026(14) 0.0058(14) -0.0034(14) C41 0.0375(19) 0.038(2) 0.034(2) -0.0167(17) 0.0090(16) -0.0105(16) C42 0.0207(15) 0.0241(18) 0.054(2) -0.0176(16) 0.0183(16) -0.0044(13) C43 0.0170(14) 0.0159(16) 0.051(2) 0.0021(15) 0.0120(14) 0.0027(12) C44 0.0123(13) 0.0206(16) 0.0299(16) 0.0018(13) 0.0032(12) 0.0004(12) C45 0.0146(13) 0.0203(15) 0.0179(14) -0.0022(12) 0.0069(11) 0.0008(11) C46 0.0200(14) 0.0229(16) 0.0213(15) 0.0054(13) 0.0076(12) 0.0053(12) C47 0.0278(16) 0.0283(17) 0.0220(16) 0.0064(13) 0.0122(13) 0.0041(13) C48 0.0230(15) 0.0318(18) 0.0266(17) 0.0006(14) 0.0172(13) 0.0053(13) C49 0.0172(14) 0.0248(17) 0.0281(17) 0.0002(13) 0.0071(12) 0.0068(12) C50 0.0205(14) 0.0195(15) 0.0202(15) 0.0034(12) 0.0081(12) 0.0032(12) C51 0.0266(15) 0.0196(16) 0.0190(15) -0.0005(12) 0.0125(12) -0.0037(12) C52 0.0342(17) 0.0262(18) 0.0247(16) -0.0013(14) 0.0066(14) -0.0050(14) C53 0.049(2) 0.036(2) 0.0320(19) -0.0115(16) 0.0132(17) -0.0185(18) C54 0.062(3) 0.0246(19) 0.042(2) -0.0110(16) 0.029(2) -0.0126(18) C55 0.052(2) 0.0197(18) 0.051(2) 0.0055(16) 0.033(2) 0.0058(16) C56 0.0310(17) 0.0232(18) 0.0335(18) 0.0025(14) 0.0163(14) 0.0006(13) C57 0.0180(14) 0.0164(15) 0.0240(15) -0.0030(12) 0.0121(12) -0.0026(11) C58 0.0235(16) 0.0357(19) 0.0311(18) 0.0077(15) 0.0121(14) 0.0056(14) C59 0.0185(16) 0.041(2) 0.050(2) 0.0047(18) 0.0160(15) 0.0042(14) C60 0.0295(17) 0.0272(18) 0.044(2) -0.0078(16) 0.0269(16) -0.0072(14) C61 0.0370(19) 0.038(2) 0.0258(17) -0.0008(15) 0.0184(15) -0.0048(15) C62 0.0249(16) 0.037(2) 0.0236(16) 0.0024(14) 0.0105(13) 0.0031(14) N1 0.0172(12) 0.0204(14) 0.0224(13) 0.0054(10) -0.0003(10) -0.0034(10) N2 0.0159(12) 0.0207(13) 0.0212(13) 0.0033(10) -0.0001(10) -0.0006(10) N3 0.0134(11) 0.0158(13) 0.0186(12) 0.0008(10) 0.0056(9) -0.0012(9) N4 0.0134(11) 0.0154(12) 0.0168(12) 0.0012(10) 0.0056(9) -0.0001(9) N5 0.0138(11) 0.0145(12) 0.0157(12) 0.0011(9) 0.0074(9) 0.0011(9) N6 0.0151(11) 0.0154(12) 0.0157(12) 0.0005(9) 0.0072(9) 0.0000(9) N7 0.0140(11) 0.0175(13) 0.0155(12) 0.0000(10) 0.0065(9) -0.0017(9) C63 0.063(4) 0.083(5) 0.069(5) 0.043(4) 0.030(4) -0.013(4) C64 0.064(5) 0.077(6) 0.062(5) 0.039(5) 0.028(4) -0.016(5) C65 0.074(5) 0.082(5) 0.067(5) 0.036(4) 0.024(4) -0.011(4) C66 0.084(5) 0.066(6) 0.071(6) 0.033(5) 0.033(5) -0.014(5) C67 0.068(5) 0.073(5) 0.077(5) 0.044(4) 0.028(4) -0.008(4) C68 0.055(5) 0.075(6) 0.070(5) 0.035(5) 0.026(5) -0.007(5) C69 0.101(7) 0.103(8) 0.080(7) 0.033(5) 0.040(6) -0.003(6) _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 C1 2.071(3) . ? Ag1 Cl1 2.3483(8) . ? Zn1 N5 2.045(2) . ? Zn1 N4 2.054(2) . ? Zn1 N6 2.059(2) . ? Zn1 N7 2.081(2) . ? Zn1 N3 2.182(2) . ? C1 N1 1.347(4) . ? C1 N2 1.359(3) . ? C2 C3 1.326(4) . ? C2 N1 1.381(4) . ? C2 H2 0.9500 . ? C3 N2 1.387(4) . ? C3 H3 0.9500 . ? C4 N1 1.465(3) . ? C4 C5 1.498(4) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C9 1.382(4) . ? C5 C6 1.389(4) . ? C6 C7 1.381(4) . ? C6 H6 0.9500 . ? C7 C8 1.379(4) . ? C7 H7 0.9500 . ? C8 N3 1.337(4) . ? C8 H8 0.9500 . ? C9 N3 1.333(4) . ? C9 H9 0.9500 . ? C10 C11 1.389(4) . ? C10 C15 1.390(4) . ? C10 N2 1.445(4) . ? C11 C12 1.392(4) . ? C11 C16 1.503(4) . ? C12 C13 1.383(4) . ? C12 H12 0.9500 . ? C13 C14 1.384(5) . ? C13 C17 1.511(4) . ? C14 C15 1.384(5) . ? C14 H14 0.9500 . ? C15 C18 1.503(5) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 N4 1.370(3) . ? C19 C38 1.399(4) . ? C19 C20 1.439(4) . ? C20 C21 1.346(4) . ? C20 H20 0.9500 . ? C21 C22 1.446(4) . ? C21 H21 0.9500 . ? C22 N4 1.368(4) . ? C22 C23 1.404(4) . ? C23 C24 1.403(4) . ? C23 C39 1.496(4) . ? C24 N5 1.365(4) . ? C24 C25 1.442(4) . ? C25 C26 1.339(4) . ? C25 H25 0.9500 . ? C26 C27 1.440(4) . ? C26 H26 0.9500 . ? C27 N5 1.379(3) . ? C27 C28 1.394(4) . ? C28 C29 1.404(4) . ? C28 C45 1.503(4) . ? C29 N6 1.375(3) . ? C29 C30 1.442(4) . ? C30 C31 1.347(4) . ? C30 H30 0.9500 . ? C31 C32 1.444(4) . ? C31 H31 0.9500 . ? C32 N6 1.372(4) . ? C32 C33 1.404(4) . ? C33 C34 1.406(4) . ? C33 C51 1.499(4) . ? C34 N7 1.365(4) . ? C34 C35 1.446(4) . ? C35 C36 1.348(4) . ? C35 H35 0.9500 . ? C36 C37 1.443(4) . ? C36 H36 0.9500 . ? C37 N7 1.371(3) . ? C37 C38 1.397(4) . ? C38 C57 1.502(4) . ? C39 C44 1.389(4) . ? C39 C40 1.392(4) . ? C40 C41 1.386(5) . ? C40 H40 0.9500 . ? C41 C42 1.377(5) . ? C41 H41 0.9500 . ? C42 C43 1.375(5) . ? C42 H42 0.9500 . ? C43 C44 1.384(4) . ? C43 H43 0.9500 . ? C44 H44 0.9500 . ? C45 C46 1.389(4) . ? C45 C50 1.392(4) . ? C46 C47 1.383(4) . ? C46 H46 0.9500 . ? C47 C48 1.383(4) . ? C47 H47 0.9500 . ? C48 C49 1.380(4) . ? C48 H48 0.9500 . ? C49 C50 1.389(4) . ? C49 H49 0.9500 . ? C50 H50 0.9500 . ? C51 C52 1.391(4) . ? C51 C56 1.391(4) . ? C52 C53 1.389(5) . ? C52 H52 0.9500 . ? C53 C54 1.376(5) . ? C53 H53 0.9500 . ? C54 C55 1.379(5) . ? C54 H54 0.9500 . ? C55 C56 1.389(5) . ? C55 H55 0.9500 . ? C56 H56 0.9500 . ? C57 C62 1.380(4) . ? C57 C58 1.383(4) . ? C58 C59 1.389(4) . ? C58 H58 0.9500 . ? C59 C60 1.368(5) . ? C59 H59 0.9500 . ? C60 C61 1.370(5) . ? C60 H60 0.9500 . ? C61 C62 1.383(4) . ? C61 H61 0.9500 . ? C62 H62 0.9500 . ? C63 C68 1.380(8) . ? C63 C64 1.382(7) . ? C63 C69 1.534(14) . ? C64 C65 1.384(8) . ? C64 H64 0.9500 . ? C65 C66 1.385(8) . ? C65 H65 0.9500 . ? C66 C67 1.378(8) . ? C66 H66 0.9500 . ? C67 C68 1.387(8) . ? C67 H67 0.9500 . ? C68 H68 0.9500 . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Ag1 Cl1 166.46(8) . . ? N5 Zn1 N4 89.49(9) . . ? N5 Zn1 N6 89.52(9) . . ? N4 Zn1 N6 166.35(9) . . ? N5 Zn1 N7 163.83(9) . . ? N4 Zn1 N7 89.47(9) . . ? N6 Zn1 N7 87.71(9) . . ? N5 Zn1 N3 102.89(9) . . ? N4 Zn1 N3 89.27(9) . . ? N6 Zn1 N3 104.21(9) . . ? N7 Zn1 N3 93.22(8) . . ? N1 C1 N2 103.6(2) . . ? N1 C1 Ag1 128.6(2) . . ? N2 C1 Ag1 127.8(2) . . ? C3 C2 N1 106.8(3) . . ? C3 C2 H2 126.6 . . ? N1 C2 H2 126.6 . . ? C2 C3 N2 106.9(3) . . ? C2 C3 H3 126.6 . . ? N2 C3 H3 126.6 . . ? N1 C4 C5 110.0(2) . . ? N1 C4 H4A 109.7 . . ? C5 C4 H4A 109.7 . . ? N1 C4 H4B 109.7 . . ? C5 C4 H4B 109.7 . . ? H4A C4 H4B 108.2 . . ? C9 C5 C6 117.9(3) . . ? C9 C5 C4 119.9(3) . . ? C6 C5 C4 122.1(3) . . ? C7 C6 C5 118.8(3) . . ? C7 C6 H6 120.6 . . ? C5 C6 H6 120.6 . . ? C8 C7 C6 119.3(3) . . ? C8 C7 H7 120.4 . . ? C6 C7 H7 120.4 . . ? N3 C8 C7 122.4(3) . . ? N3 C8 H8 118.8 . . ? C7 C8 H8 118.8 . . ? N3 C9 C5 123.6(3) . . ? N3 C9 H9 118.2 . . ? C5 C9 H9 118.2 . . ? C11 C10 C15 122.8(3) . . ? C11 C10 N2 118.8(3) . . ? C15 C10 N2 118.1(3) . . ? C10 C11 C12 117.4(3) . . ? C10 C11 C16 122.5(3) . . ? C12 C11 C16 120.1(3) . . ? C13 C12 C11 121.7(3) . . ? C13 C12 H12 119.1 . . ? C11 C12 H12 119.1 . . ? C12 C13 C14 118.6(3) . . ? C12 C13 C17 120.8(3) . . ? C14 C13 C17 120.6(3) . . ? C13 C14 C15 122.2(3) . . ? C13 C14 H14 118.9 . . ? C15 C14 H14 118.9 . . ? C14 C15 C10 117.2(3) . . ? C14 C15 C18 120.5(3) . . ? C10 C15 C18 122.2(3) . . ? C11 C16 H16A 109.5 . . ? C11 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C11 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C13 C17 H17A 109.5 . . ? C13 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C13 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C15 C18 H18A 109.5 . . ? C15 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C15 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N4 C19 C38 125.4(3) . . ? N4 C19 C20 109.6(2) . . ? C38 C19 C20 125.0(2) . . ? C21 C20 C19 107.2(2) . . ? C21 C20 H20 126.4 . . ? C19 C20 H20 126.4 . . ? C20 C21 C22 107.2(3) . . ? C20 C21 H21 126.4 . . ? C22 C21 H21 126.4 . . ? N4 C22 C23 125.2(2) . . ? N4 C22 C21 109.3(2) . . ? C23 C22 C21 125.5(3) . . ? C24 C23 C22 125.3(3) . . ? C24 C23 C39 117.1(2) . . ? C22 C23 C39 117.6(2) . . ? N5 C24 C23 125.9(2) . . ? N5 C24 C25 109.4(2) . . ? C23 C24 C25 124.6(3) . . ? C26 C25 C24 107.3(3) . . ? C26 C25 H25 126.4 . . ? C24 C25 H25 126.4 . . ? C25 C26 C27 107.6(2) . . ? C25 C26 H26 126.2 . . ? C27 C26 H26 126.2 . . ? N5 C27 C28 125.5(2) . . ? N5 C27 C26 108.9(2) . . ? C28 C27 C26 125.6(2) . . ? C27 C28 C29 125.4(2) . . ? C27 C28 C45 118.0(2) . . ? C29 C28 C45 116.5(2) . . ? N6 C29 C28 125.8(2) . . ? N6 C29 C30 109.6(2) . . ? C28 C29 C30 124.6(2) . . ? C31 C30 C29 107.2(2) . . ? C31 C30 H30 126.4 . . ? C29 C30 H30 126.4 . . ? C30 C31 C32 107.2(3) . . ? C30 C31 H31 126.4 . . ? C32 C31 H31 126.4 . . ? N6 C32 C33 126.4(2) . . ? N6 C32 C31 109.6(2) . . ? C33 C32 C31 123.9(3) . . ? C32 C33 C34 124.3(3) . . ? C32 C33 C51 117.1(2) . . ? C34 C33 C51 118.6(2) . . ? N7 C34 C33 125.3(2) . . ? N7 C34 C35 110.0(2) . . ? C33 C34 C35 124.7(3) . . ? C36 C35 C34 106.7(2) . . ? C36 C35 H35 126.7 . . ? C34 C35 H35 126.7 . . ? C35 C36 C37 107.3(2) . . ? C35 C36 H36 126.4 . . ? C37 C36 H36 126.4 . . ? N7 C37 C38 125.7(2) . . ? N7 C37 C36 109.6(2) . . ? C38 C37 C36 124.6(2) . . ? C37 C38 C19 126.2(2) . . ? C37 C38 C57 116.4(2) . . ? C19 C38 C57 117.3(2) . . ? C44 C39 C40 118.0(3) . . ? C44 C39 C23 121.1(3) . . ? C40 C39 C23 120.9(3) . . ? C41 C40 C39 121.1(3) . . ? C41 C40 H40 119.4 . . ? C39 C40 H40 119.4 . . ? C42 C41 C40 119.9(3) . . ? C42 C41 H41 120.1 . . ? C40 C41 H41 120.1 . . ? C43 C42 C41 119.7(3) . . ? C43 C42 H42 120.1 . . ? C41 C42 H42 120.1 . . ? C42 C43 C44 120.6(3) . . ? C42 C43 H43 119.7 . . ? C44 C43 H43 119.7 . . ? C43 C44 C39 120.6(3) . . ? C43 C44 H44 119.7 . . ? C39 C44 H44 119.7 . . ? C46 C45 C50 118.8(2) . . ? C46 C45 C28 120.8(2) . . ? C50 C45 C28 120.4(2) . . ? C47 C46 C45 120.6(3) . . ? C47 C46 H46 119.7 . . ? C45 C46 H46 119.7 . . ? C46 C47 C48 120.3(3) . . ? C46 C47 H47 119.9 . . ? C48 C47 H47 119.9 . . ? C49 C48 C47 119.7(3) . . ? C49 C48 H48 120.1 . . ? C47 C48 H48 120.1 . . ? C48 C49 C50 120.1(3) . . ? C48 C49 H49 119.9 . . ? C50 C49 H49 119.9 . . ? C49 C50 C45 120.4(3) . . ? C49 C50 H50 119.8 . . ? C45 C50 H50 119.8 . . ? C52 C51 C56 118.6(3) . . ? C52 C51 C33 121.6(3) . . ? C56 C51 C33 119.8(3) . . ? C53 C52 C51 120.6(3) . . ? C53 C52 H52 119.7 . . ? C51 C52 H52 119.7 . . ? C54 C53 C52 120.2(3) . . ? C54 C53 H53 119.9 . . ? C52 C53 H53 119.9 . . ? C53 C54 C55 119.9(3) . . ? C53 C54 H54 120.1 . . ? C55 C54 H54 120.1 . . ? C54 C55 C56 120.2(3) . . ? C54 C55 H55 119.9 . . ? C56 C55 H55 119.9 . . ? C55 C56 C51 120.5(3) . . ? C55 C56 H56 119.7 . . ? C51 C56 H56 119.7 . . ? C62 C57 C58 118.7(3) . . ? C62 C57 C38 120.6(3) . . ? C58 C57 C38 120.7(3) . . ? C57 C58 C59 120.3(3) . . ? C57 C58 H58 119.8 . . ? C59 C58 H58 119.8 . . ? C60 C59 C58 120.2(3) . . ? C60 C59 H59 119.9 . . ? C58 C59 H59 119.9 . . ? C59 C60 C61 119.9(3) . . ? C59 C60 H60 120.0 . . ? C61 C60 H60 120.0 . . ? C60 C61 C62 120.1(3) . . ? C60 C61 H61 119.9 . . ? C62 C61 H61 119.9 . . ? C57 C62 C61 120.7(3) . . ? C57 C62 H62 119.6 . . ? C61 C62 H62 119.6 . . ? C1 N1 C2 111.7(2) . . ? C1 N1 C4 125.2(2) . . ? C2 N1 C4 122.9(2) . . ? C1 N2 C3 111.0(2) . . ? C1 N2 C10 126.7(2) . . ? C3 N2 C10 122.3(2) . . ? C9 N3 C8 117.9(2) . . ? C9 N3 Zn1 115.37(18) . . ? C8 N3 Zn1 123.42(19) . . ? C22 N4 C19 106.8(2) . . ? C22 N4 Zn1 125.81(17) . . ? C19 N4 Zn1 125.03(18) . . ? C24 N5 C27 106.8(2) . . ? C24 N5 Zn1 126.00(17) . . ? C27 N5 Zn1 126.42(18) . . ? C32 N6 C29 106.4(2) . . ? C32 N6 Zn1 127.43(17) . . ? C29 N6 Zn1 126.13(18) . . ? C34 N7 C37 106.5(2) . . ? C34 N7 Zn1 127.83(17) . . ? C37 N7 Zn1 124.65(18) . . ? C68 C63 C64 119.2(10) . . ? C68 C63 C69 120.8(11) . . ? C64 C63 C69 119.9(11) . . ? C63 C64 C65 119.7(12) . . ? C63 C64 H64 120.1 . . ? C65 C64 H64 120.1 . . ? C64 C65 C66 120.9(14) . . ? C64 C65 H65 119.5 . . ? C66 C65 H65 119.5 . . ? C67 C66 C65 119.1(13) . . ? C67 C66 H66 120.4 . . ? C65 C66 H66 120.4 . . ? C66 C67 C68 119.8(13) . . ? C66 C67 H67 120.1 . . ? C68 C67 H67 120.1 . . ? C63 C68 C67 121.0(12) . . ? C63 C68 H68 119.5 . . ? C67 C68 H68 119.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Cl1 Ag1 C1 N1 174.9(2) . . . . ? Cl1 Ag1 C1 N2 -8.0(6) . . . . ? N1 C2 C3 N2 -0.4(4) . . . . ? N1 C4 C5 C9 97.0(3) . . . . ? N1 C4 C5 C6 -78.9(3) . . . . ? C9 C5 C6 C7 0.2(4) . . . . ? C4 C5 C6 C7 176.1(3) . . . . ? C5 C6 C7 C8 -1.3(4) . . . . ? C6 C7 C8 N3 1.2(4) . . . . ? C6 C5 C9 N3 1.1(4) . . . . ? C4 C5 C9 N3 -174.8(2) . . . . ? C15 C10 C11 C12 -0.8(4) . . . . ? N2 C10 C11 C12 174.2(2) . . . . ? C15 C10 C11 C16 179.3(3) . . . . ? N2 C10 C11 C16 -5.8(4) . . . . ? C10 C11 C12 C13 -0.5(4) . . . . ? C16 C11 C12 C13 179.5(3) . . . . ? C11 C12 C13 C14 0.9(4) . . . . ? C11 C12 C13 C17 179.6(3) . . . . ? C12 C13 C14 C15 -0.2(5) . . . . ? C17 C13 C14 C15 -178.9(3) . . . . ? C13 C14 C15 C10 -1.0(4) . . . . ? C13 C14 C15 C18 179.1(3) . . . . ? C11 C10 C15 C14 1.5(4) . . . . ? N2 C10 C15 C14 -173.5(3) . . . . ? C11 C10 C15 C18 -178.5(3) . . . . ? N2 C10 C15 C18 6.5(4) . . . . ? N4 C19 C20 C21 0.3(3) . . . . ? C38 C19 C20 C21 -179.9(3) . . . . ? C19 C20 C21 C22 0.2(3) . . . . ? C20 C21 C22 N4 -0.7(3) . . . . ? C20 C21 C22 C23 176.9(3) . . . . ? N4 C22 C23 C24 1.6(4) . . . . ? C21 C22 C23 C24 -175.5(3) . . . . ? N4 C22 C23 C39 -178.9(2) . . . . ? C21 C22 C23 C39 3.9(4) . . . . ? C22 C23 C24 N5 1.6(5) . . . . ? C39 C23 C24 N5 -177.8(3) . . . . ? C22 C23 C24 C25 178.3(3) . . . . ? C39 C23 C24 C25 -1.1(4) . . . . ? N5 C24 C25 C26 -0.6(3) . . . . ? C23 C24 C25 C26 -177.7(3) . . . . ? C24 C25 C26 C27 0.4(3) . . . . ? C25 C26 C27 N5 0.0(3) . . . . ? C25 C26 C27 C28 -179.9(3) . . . . ? N5 C27 C28 C29 -0.3(4) . . . . ? C26 C27 C28 C29 179.5(3) . . . . ? N5 C27 C28 C45 -178.0(2) . . . . ? C26 C27 C28 C45 1.8(4) . . . . ? C27 C28 C29 N6 5.1(4) . . . . ? C45 C28 C29 N6 -177.1(2) . . . . ? C27 C28 C29 C30 -172.1(3) . . . . ? C45 C28 C29 C30 5.7(4) . . . . ? N6 C29 C30 C31 0.9(3) . . . . ? C28 C29 C30 C31 178.5(3) . . . . ? C29 C30 C31 C32 -0.6(3) . . . . ? C30 C31 C32 N6 0.2(3) . . . . ? C30 C31 C32 C33 -177.5(3) . . . . ? N6 C32 C33 C34 -5.7(4) . . . . ? C31 C32 C33 C34 171.6(3) . . . . ? N6 C32 C33 C51 173.2(3) . . . . ? C31 C32 C33 C51 -9.5(4) . . . . ? C32 C33 C34 N7 2.5(4) . . . . ? C51 C33 C34 N7 -176.4(3) . . . . ? C32 C33 C34 C35 179.2(3) . . . . ? C51 C33 C34 C35 0.3(4) . . . . ? N7 C34 C35 C36 0.9(3) . . . . ? C33 C34 C35 C36 -176.2(3) . . . . ? C34 C35 C36 C37 -0.6(3) . . . . ? C35 C36 C37 N7 0.0(3) . . . . ? C35 C36 C37 C38 178.1(3) . . . . ? N7 C37 C38 C19 -3.1(5) . . . . ? C36 C37 C38 C19 179.1(3) . . . . ? N7 C37 C38 C57 176.4(3) . . . . ? C36 C37 C38 C57 -1.4(4) . . . . ? N4 C19 C38 C37 -1.0(5) . . . . ? C20 C19 C38 C37 179.4(3) . . . . ? N4 C19 C38 C57 179.6(3) . . . . ? C20 C19 C38 C57 -0.1(4) . . . . ? C24 C23 C39 C44 -68.6(3) . . . . ? C22 C23 C39 C44 112.0(3) . . . . ? C24 C23 C39 C40 111.4(3) . . . . ? C22 C23 C39 C40 -68.1(4) . . . . ? C44 C39 C40 C41 -0.7(4) . . . . ? C23 C39 C40 C41 179.3(3) . . . . ? C39 C40 C41 C42 -0.2(5) . . . . ? C40 C41 C42 C43 0.7(5) . . . . ? C41 C42 C43 C44 -0.2(4) . . . . ? C42 C43 C44 C39 -0.7(4) . . . . ? C40 C39 C44 C43 1.2(4) . . . . ? C23 C39 C44 C43 -178.9(2) . . . . ? C27 C28 C45 C46 65.3(4) . . . . ? C29 C28 C45 C46 -112.6(3) . . . . ? C27 C28 C45 C50 -114.9(3) . . . . ? C29 C28 C45 C50 67.2(4) . . . . ? C50 C45 C46 C47 -1.1(4) . . . . ? C28 C45 C46 C47 178.7(3) . . . . ? C45 C46 C47 C48 -0.1(5) . . . . ? C46 C47 C48 C49 1.4(5) . . . . ? C47 C48 C49 C50 -1.5(5) . . . . ? C48 C49 C50 C45 0.3(5) . . . . ? C46 C45 C50 C49 1.0(4) . . . . ? C28 C45 C50 C49 -178.9(3) . . . . ? C32 C33 C51 C52 115.6(3) . . . . ? C34 C33 C51 C52 -65.4(4) . . . . ? C32 C33 C51 C56 -64.1(4) . . . . ? C34 C33 C51 C56 115.0(3) . . . . ? C56 C51 C52 C53 0.4(4) . . . . ? C33 C51 C52 C53 -179.2(3) . . . . ? C51 C52 C53 C54 0.1(5) . . . . ? C52 C53 C54 C55 -0.5(5) . . . . ? C53 C54 C55 C56 0.3(5) . . . . ? C54 C55 C56 C51 0.3(5) . . . . ? C52 C51 C56 C55 -0.6(4) . . . . ? C33 C51 C56 C55 179.0(3) . . . . ? C37 C38 C57 C62 -87.6(3) . . . . ? C19 C38 C57 C62 91.9(3) . . . . ? C37 C38 C57 C58 91.5(3) . . . . ? C19 C38 C57 C58 -88.9(4) . . . . ? C62 C57 C58 C59 0.1(5) . . . . ? C38 C57 C58 C59 -179.1(3) . . . . ? C57 C58 C59 C60 -0.1(5) . . . . ? C58 C59 C60 C61 0.5(5) . . . . ? C59 C60 C61 C62 -0.8(5) . . . . ? C58 C57 C62 C61 -0.4(5) . . . . ? C38 C57 C62 C61 178.8(3) . . . . ? C60 C61 C62 C57 0.8(5) . . . . ? N2 C1 N1 C2 -0.9(3) . . . . ? Ag1 C1 N1 C2 176.8(2) . . . . ? N2 C1 N1 C4 -176.9(3) . . . . ? Ag1 C1 N1 C4 0.7(4) . . . . ? C3 C2 N1 C1 0.8(4) . . . . ? C3 C2 N1 C4 177.0(3) . . . . ? C5 C4 N1 C1 116.4(3) . . . . ? C5 C4 N1 C2 -59.3(4) . . . . ? N1 C1 N2 C3 0.6(3) . . . . ? Ag1 C1 N2 C3 -177.1(2) . . . . ? N1 C1 N2 C10 -177.4(3) . . . . ? Ag1 C1 N2 C10 4.9(4) . . . . ? C2 C3 N2 C1 -0.1(4) . . . . ? C2 C3 N2 C10 178.0(3) . . . . ? C11 C10 N2 C1 71.9(4) . . . . ? C15 C10 N2 C1 -112.9(3) . . . . ? C11 C10 N2 C3 -105.9(3) . . . . ? C15 C10 N2 C3 69.3(4) . . . . ? C5 C9 N3 C8 -1.3(4) . . . . ? C5 C9 N3 Zn1 159.0(2) . . . . ? C7 C8 N3 C9 0.1(4) . . . . ? C7 C8 N3 Zn1 -158.4(2) . . . . ? N5 Zn1 N3 C9 128.00(18) . . . . ? N4 Zn1 N3 C9 -142.69(19) . . . . ? N6 Zn1 N3 C9 35.2(2) . . . . ? N7 Zn1 N3 C9 -53.27(19) . . . . ? N5 Zn1 N3 C8 -72.9(2) . . . . ? N4 Zn1 N3 C8 16.4(2) . . . . ? N6 Zn1 N3 C8 -165.7(2) . . . . ? N7 Zn1 N3 C8 105.8(2) . . . . ? C23 C22 N4 C19 -176.7(3) . . . . ? C21 C22 N4 C19 0.9(3) . . . . ? C23 C22 N4 Zn1 -13.5(4) . . . . ? C21 C22 N4 Zn1 164.04(18) . . . . ? C38 C19 N4 C22 179.5(3) . . . . ? C20 C19 N4 C22 -0.7(3) . . . . ? C38 C19 N4 Zn1 16.2(4) . . . . ? C20 C19 N4 Zn1 -164.09(19) . . . . ? N5 Zn1 N4 C22 16.1(2) . . . . ? N6 Zn1 N4 C22 102.0(4) . . . . ? N7 Zn1 N4 C22 180.0(2) . . . . ? N3 Zn1 N4 C22 -86.8(2) . . . . ? N5 Zn1 N4 C19 176.4(2) . . . . ? N6 Zn1 N4 C19 -97.8(4) . . . . ? N7 Zn1 N4 C19 -19.8(2) . . . . ? N3 Zn1 N4 C19 73.5(2) . . . . ? C23 C24 N5 C27 177.6(3) . . . . ? C25 C24 N5 C27 0.5(3) . . . . ? C23 C24 N5 Zn1 7.5(4) . . . . ? C25 C24 N5 Zn1 -169.65(18) . . . . ? C28 C27 N5 C24 179.5(3) . . . . ? C26 C27 N5 C24 -0.3(3) . . . . ? C28 C27 N5 Zn1 -10.4(4) . . . . ? C26 C27 N5 Zn1 169.81(18) . . . . ? N4 Zn1 N5 C24 -13.3(2) . . . . ? N6 Zn1 N5 C24 -179.7(2) . . . . ? N7 Zn1 N5 C24 -99.6(4) . . . . ? N3 Zn1 N5 C24 75.9(2) . . . . ? N4 Zn1 N5 C27 178.5(2) . . . . ? N6 Zn1 N5 C27 12.1(2) . . . . ? N7 Zn1 N5 C27 92.1(4) . . . . ? N3 Zn1 N5 C27 -92.4(2) . . . . ? C33 C32 N6 C29 178.0(3) . . . . ? C31 C32 N6 C29 0.4(3) . . . . ? C33 C32 N6 Zn1 -1.7(4) . . . . ? C31 C32 N6 Zn1 -179.29(18) . . . . ? C28 C29 N6 C32 -178.3(3) . . . . ? C30 C29 N6 C32 -0.8(3) . . . . ? C28 C29 N6 Zn1 1.4(4) . . . . ? C30 C29 N6 Zn1 178.92(18) . . . . ? N5 Zn1 N6 C32 171.8(2) . . . . ? N4 Zn1 N6 C32 85.9(4) . . . . ? N7 Zn1 N6 C32 7.7(2) . . . . ? N3 Zn1 N6 C32 -85.1(2) . . . . ? N5 Zn1 N6 C29 -7.9(2) . . . . ? N4 Zn1 N6 C29 -93.7(4) . . . . ? N7 Zn1 N6 C29 -171.9(2) . . . . ? N3 Zn1 N6 C29 95.3(2) . . . . ? C33 C34 N7 C37 176.2(3) . . . . ? C35 C34 N7 C37 -0.9(3) . . . . ? C33 C34 N7 Zn1 7.7(4) . . . . ? C35 C34 N7 Zn1 -169.47(18) . . . . ? C38 C37 N7 C34 -177.5(3) . . . . ? C36 C37 N7 C34 0.6(3) . . . . ? C38 C37 N7 Zn1 -8.5(4) . . . . ? C36 C37 N7 Zn1 169.58(17) . . . . ? N5 Zn1 N7 C34 -90.9(4) . . . . ? N4 Zn1 N7 C34 -177.2(2) . . . . ? N6 Zn1 N7 C34 -10.6(2) . . . . ? N3 Zn1 N7 C34 93.6(2) . . . . ? N5 Zn1 N7 C37 102.5(4) . . . . ? N4 Zn1 N7 C37 16.2(2) . . . . ? N6 Zn1 N7 C37 -177.2(2) . . . . ? N3 Zn1 N7 C37 -73.1(2) . . . . ? C68 C63 C64 C65 -2(3) . . . . ? C69 C63 C64 C65 -179.3(12) . . . . ? C63 C64 C65 C66 3.6(19) . . . . ? C64 C65 C66 C67 -4.4(18) . . . . ? C65 C66 C67 C68 4.1(18) . . . . ? C64 C63 C68 C67 2(3) . . . . ? C69 C63 C68 C67 179.1(13) . . . . ? C66 C67 C68 C63 -3(2) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.688 _refine_diff_density_min -0.873 _refine_diff_density_rms 0.090