# Electronic Supplementary Material (ESI) for RSC Advances # This journal is © The Royal Society of Chemistry 2014 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_SX171b-01 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C24 H27 Ag Cl N O4 S3' _chemical_formula_moiety 'C24 H27 Ag Cl N O4 S3' _chemical_formula_weight 632.98 _chemical_melting_point ? _chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk' #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2+X,1/2-Y,-Z 3 -X,1/2+Y,1/2-Z 4 1/2-X,-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 10.543(4) _cell_length_b 11.550(4) _cell_length_c 21.298(8) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 2593.5(17) _cell_formula_units_Z 4 _cell_measurement_reflns_used 10294 _cell_measurement_theta_min 2.60 _cell_measurement_theta_max 27.50 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.120 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.070 _exptl_crystal_density_diffrn 1.621 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1288.00 _exptl_absorpt_coefficient_mu 1.151 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.856 _exptl_absorpt_correction_T_max 0.923 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn724' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.222 _diffrn_reflns_number 42054 _diffrn_reflns_av_R_equivalents 0.0244 _diffrn_reflns_theta_max 27.51 _diffrn_reflns_theta_min 2.60 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 5952 _reflns_number_gt 5819 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0202 _refine_ls_wR_factor_ref 0.0478 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 5952 _refine_ls_number_parameters 307 _refine_ls_goodness_of_fit_ref 0.980 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.002 _refine_diff_density_max 0.63 _refine_diff_density_min -0.36 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 2602 Friedel Pairs' _refine_ls_abs_structure_Flack -0.035(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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Ag Ag -0.8971 1.1015 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.1246 0.1234 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 0.785873(12) 0.568769(12) 0.326835(6) 0.01828(4) Uani 1 4 d . . . Cl17 Cl 0.60759(4) 0.54654(4) 0.19312(2) 0.01796(9) Uani 1 4 d . . . S3 S 0.60776(4) 0.64524(4) 0.39774(2) 0.01805(9) Uani 1 4 d . . . S4 S 0.98374(4) 0.66368(4) 0.27997(2) 0.01949(9) Uani 1 4 d . . . S5 S 0.80927(4) 0.35030(4) 0.33875(2) 0.01933(9) Uani 1 4 d . . . O8 O 0.70342(13) 0.46570(12) 0.17311(7) 0.0290(3) Uani 1 4 d . . . O20 O 0.51580(14) 0.48851(13) 0.23203(7) 0.0280(3) Uani 1 4 d . . . O21 O 0.54692(13) 0.59500(13) 0.13887(6) 0.0284(3) Uani 1 4 d . . . O38 O 0.66649(14) 0.63935(12) 0.22850(7) 0.0267(3) Uani 1 4 d . . . N7 N 0.91057(14) 0.57210(14) 0.43244(7) 0.0177(3) Uani 1 4 d . . . C6 C 0.72978(19) 0.38957(18) 0.52259(8) 0.0232(4) Uani 1 4 d . . . C9 C 0.72866(18) 0.34790(15) 0.41209(8) 0.0168(3) Uani 1 4 d . . . C10 C 0.69396(17) 0.77412(15) 0.41431(8) 0.0170(3) Uani 1 4 d . . . C11 C 1.09241(17) 0.55618(16) 0.30674(9) 0.0190(3) Uani 1 4 d . . . C12 C 0.87176(19) 0.86504(17) 0.46507(9) 0.0229(4) Uani 1 4 d . . . C13 C 0.80437(17) 0.76459(16) 0.45124(8) 0.0185(4) Uani 1 4 d . . . C14 C 0.96489(19) 0.63042(19) 0.19781(9) 0.0251(4) Uani 1 4 d . . . C15 C 0.84667(18) 0.64993(17) 0.47784(8) 0.0202(4) Uani 1 4 d . . . C16 C 0.7042(2) 0.27391(16) 0.28624(9) 0.0250(4) Uani 1 4 d . . . C18 C 0.7219(2) 0.98071(17) 0.40824(9) 0.0256(4) Uani 1 4 d . . . C19 C 0.79048(18) 0.39592(15) 0.46468(8) 0.0184(3) Uani 1 4 d . . . C23 C 0.65323(19) 0.88212(17) 0.39294(9) 0.0218(4) Uani 1 4 d . . . C24 C 0.60886(18) 0.30036(16) 0.41793(9) 0.0203(4) Uani 1 4 d . . . C26 C 1.20134(18) 0.46424(17) 0.39232(10) 0.0244(4) Uani 1 4 d . . . C27 C 1.15879(19) 0.48612(17) 0.26476(10) 0.0234(4) Uani 1 4 d . . . C28 C 0.91837(17) 0.45393(16) 0.45977(9) 0.0203(4) Uani 1 4 d . . . C31 C 0.54978(19) 0.29587(17) 0.47610(9) 0.0248(4) Uani 1 4 d . . . C32 C 1.11223(16) 0.54573(16) 0.37172(9) 0.0190(4) Uani 1 4 d . . . C33 C 1.26603(19) 0.39375(19) 0.35074(10) 0.0276(4) Uani 1 4 d . . . C34 C 0.8311(2) 0.97286(18) 0.44387(10) 0.0268(4) Uani 1 4 d . . . C39 C 1.04056(17) 0.61700(17) 0.41945(8) 0.0199(4) Uani 1 4 d . . . C40 C 0.47622(18) 0.69293(19) 0.34998(9) 0.0253(4) Uani 1 4 d . . . C41 C 0.6105(2) 0.33831(19) 0.52850(9) 0.0263(4) Uani 1 4 d . . . C42 C 1.24522(18) 0.40457(17) 0.28681(11) 0.0275(5) Uani 1 4 d . . . H6 H 0.77021 0.42065 0.55872 0.0278 Uiso 1 4 calc R . . H12 H 0.94699 0.85993 0.48946 0.0275 Uiso 1 4 calc R . . H14A H 0.90583 0.6857 0.17875 0.0301 Uiso 1 4 calc R . . H14B H 0.93127 0.55176 0.19327 0.0301 Uiso 1 4 calc R . . H14C H 1.04733 0.6357 0.17675 0.0301 Uiso 1 4 calc R . . H15A H 0.90537 0.66485 0.5132 0.0242 Uiso 1 4 calc R . . H15B H 0.77157 0.60938 0.49502 0.0242 Uiso 1 4 calc R . . H16A H 0.74184 0.27131 0.24418 0.0300 Uiso 1 4 calc R . . H16B H 0.62247 0.3141 0.28438 0.0300 Uiso 1 4 calc R . . H16C H 0.69138 0.19482 0.30164 0.0300 Uiso 1 4 calc R . . H18 H 0.69362 1.05429 0.39407 0.0307 Uiso 1 4 calc R . . H23 H 0.57879 0.88816 0.36802 0.0262 Uiso 1 4 calc R . . H24 H 0.56679 0.27063 0.38193 0.0244 Uiso 1 4 calc R . . H26 H 1.2178 0.45721 0.43601 0.0293 Uiso 1 4 calc R . . H27 H 1.14496 0.49406 0.22089 0.0281 Uiso 1 4 calc R . . H28A H 0.95664 0.45887 0.50213 0.0244 Uiso 1 4 calc R . . H28B H 0.97476 0.40576 0.43333 0.0244 Uiso 1 4 calc R . . H31 H 0.46731 0.26344 0.47977 0.0298 Uiso 1 4 calc R . . H33 H 1.32464 0.33799 0.36601 0.0331 Uiso 1 4 calc R . . H34 H 0.87812 1.04058 0.45384 0.0322 Uiso 1 4 calc R . . H39A H 1.0893 0.61841 0.45917 0.0239 Uiso 1 4 calc R . . H39B H 1.03397 0.69763 0.40401 0.0239 Uiso 1 4 calc R . . H40A H 0.42308 0.6263 0.33904 0.0304 Uiso 1 4 calc R . . H40B H 0.50855 0.72894 0.31151 0.0304 Uiso 1 4 calc R . . H40C H 0.42566 0.74944 0.37347 0.0304 Uiso 1 4 calc R . . H41 H 0.57127 0.33273 0.56855 0.0316 Uiso 1 4 calc R . . H42 H 1.28977 0.35652 0.2581 0.0330 Uiso 1 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag1 0.01768(6) 0.01954(7) 0.01762(6) 0.00046(5) 0.00188(5) -0.00004(5) Cl17 0.01710(19) 0.0182(2) 0.01854(19) -0.00200(16) -0.00050(15) 0.00185(15) S3 0.0160(2) 0.0196(2) 0.0186(2) 0.00058(18) 0.00083(17) -0.00156(17) S4 0.0187(2) 0.0203(2) 0.0195(2) -0.00012(17) 0.00093(17) 0.00259(17) S5 0.0212(2) 0.0188(2) 0.0180(2) 0.00262(17) 0.00256(16) -0.00039(16) O8 0.0253(7) 0.0234(7) 0.0384(8) 0.0055(5) 0.0048(7) 0.0019(6) O20 0.0259(7) 0.0303(8) 0.0279(7) -0.0123(6) 0.0066(6) 0.0024(6) O21 0.0289(7) 0.0338(8) 0.0226(7) 0.0026(6) -0.0062(6) 0.0056(6) O38 0.0306(7) 0.0235(7) 0.0261(7) -0.0094(6) -0.0037(6) -0.0019(6) N7 0.0172(7) 0.0185(7) 0.0173(7) 0.0008(7) -0.0010(6) -0.0003(6) C6 0.0226(9) 0.0326(10) 0.0144(8) 0.0015(8) -0.0012(7) 0.0032(7) C9 0.0200(8) 0.0143(8) 0.0161(8) 0.0053(7) 0.0020(7) 0.0018(6) C10 0.0169(9) 0.0187(8) 0.0154(8) 0.0004(7) 0.0008(7) -0.0017(6) C11 0.0159(8) 0.0181(9) 0.0232(9) -0.0019(7) 0.0032(7) 0.0025(7) C12 0.0230(10) 0.0262(10) 0.0195(9) -0.0014(8) -0.0028(7) -0.0067(8) C13 0.0189(9) 0.0222(9) 0.0143(8) 0.0024(7) 0.0016(7) -0.0035(7) C14 0.0218(10) 0.0360(11) 0.0173(8) -0.0049(9) 0.0009(8) 0.0044(8) C15 0.0202(9) 0.0258(10) 0.0146(8) 0.0042(8) -0.0037(7) -0.0004(7) C16 0.0357(11) 0.0189(9) 0.0205(9) -0.0008(9) -0.0000(9) -0.0027(7) C18 0.0328(11) 0.0187(9) 0.0253(10) 0.0020(9) 0.0042(9) 0.0009(7) C19 0.0190(9) 0.0174(8) 0.0187(8) 0.0055(7) -0.0017(8) 0.0051(6) C23 0.0240(9) 0.0220(9) 0.0194(9) 0.0055(8) 0.0012(8) 0.0021(8) C24 0.0222(9) 0.0161(9) 0.0226(9) 0.0016(7) -0.0008(8) 0.0010(7) C26 0.0162(9) 0.0280(10) 0.0291(10) 0.0004(8) -0.0037(8) 0.0036(8) C27 0.0249(10) 0.0211(10) 0.0242(10) -0.0025(8) 0.0068(8) 0.0005(8) C28 0.0194(9) 0.0234(10) 0.0182(9) 0.0035(7) -0.0032(7) 0.0023(7) C31 0.0207(9) 0.0228(9) 0.0309(11) -0.0004(8) 0.0041(8) 0.0083(8) C32 0.0115(7) 0.0204(9) 0.0250(9) -0.0020(7) -0.0007(7) -0.0019(7) C33 0.0176(9) 0.0265(10) 0.0388(11) 0.0047(8) 0.0039(8) 0.0045(9) C34 0.0296(10) 0.0215(10) 0.0294(11) -0.0055(8) 0.0017(9) -0.0053(8) C39 0.0183(9) 0.0227(9) 0.0187(8) 0.0010(8) -0.0034(7) -0.0012(7) C40 0.0177(9) 0.0299(10) 0.0285(10) 0.0040(8) -0.0069(8) -0.0066(8) C41 0.0266(10) 0.0319(11) 0.0205(9) 0.0049(9) 0.0065(8) 0.0093(8) C42 0.0214(10) 0.0217(10) 0.0394(12) 0.0013(7) 0.0098(8) -0.0020(9) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r15' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r15' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2011)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ag1 S3 2.5665(8) yes . . Ag1 S4 2.5593(8) yes . . Ag1 S5 2.5480(10) yes . . Cl17 O8 1.4402(15) yes . . Cl17 O20 1.4396(16) yes . . Cl17 O21 1.4344(14) yes . . Cl17 O38 1.4500(15) yes . . S3 C10 1.7794(19) yes . . S3 C40 1.806(2) yes . . S4 C11 1.7831(19) yes . . S4 C14 1.803(2) yes . . S5 C9 1.7784(19) yes . . S5 C16 1.804(2) yes . . N7 C15 1.482(2) yes . . N7 C28 1.486(2) yes . . N7 C39 1.491(2) yes . . C6 C19 1.391(3) yes . . C6 C41 1.396(3) yes . . C9 C19 1.410(3) yes . . C9 C24 1.383(3) yes . . C10 C13 1.409(3) yes . . C10 C23 1.396(3) yes . . C11 C27 1.394(3) yes . . C11 C32 1.405(3) yes . . C12 C13 1.392(3) yes . . C12 C34 1.392(3) yes . . C13 C15 1.508(3) yes . . C18 C23 1.388(3) yes . . C18 C34 1.382(3) yes . . C19 C28 1.509(3) yes . . C24 C31 1.388(3) yes . . C26 C32 1.400(3) yes . . C26 C33 1.383(3) yes . . C27 C42 1.392(3) yes . . C31 C41 1.377(3) yes . . C32 C39 1.511(3) yes . . C33 C42 1.385(3) yes . . C6 H6 0.950 no . . C12 H12 0.950 no . . C14 H14A 0.980 no . . C14 H14B 0.980 no . . C14 H14C 0.980 no . . C15 H15A 0.990 no . . C15 H15B 0.990 no . . C16 H16A 0.980 no . . C16 H16B 0.980 no . . C16 H16C 0.980 no . . C18 H18 0.950 no . . C23 H23 0.950 no . . C24 H24 0.950 no . . C26 H26 0.950 no . . C27 H27 0.950 no . . C28 H28A 0.990 no . . C28 H28B 0.990 no . . C31 H31 0.950 no . . C33 H33 0.950 no . . C34 H34 0.950 no . . C39 H39A 0.990 no . . C39 H39B 0.990 no . . C40 H40A 0.980 no . . C40 H40B 0.980 no . . C40 H40C 0.980 no . . C41 H41 0.950 no . . C42 H42 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 S3 Ag1 S4 132.72(2) yes . . . S3 Ag1 S5 110.673(17) yes . . . S4 Ag1 S5 112.59(2) yes . . . O8 Cl17 O20 109.88(9) yes . . . O8 Cl17 O21 109.11(9) yes . . . O8 Cl17 O38 109.43(9) yes . . . O20 Cl17 O21 110.22(9) yes . . . O20 Cl17 O38 109.45(9) yes . . . O21 Cl17 O38 108.73(9) yes . . . Ag1 S3 C10 91.77(6) yes . . . Ag1 S3 C40 109.60(7) yes . . . C10 S3 C40 104.40(9) yes . . . Ag1 S4 C11 95.78(7) yes . . . Ag1 S4 C14 101.39(7) yes . . . C11 S4 C14 103.47(9) yes . . . Ag1 S5 C9 93.25(6) yes . . . Ag1 S5 C16 111.29(7) yes . . . C9 S5 C16 104.09(9) yes . . . C15 N7 C28 109.07(14) yes . . . C15 N7 C39 109.14(14) yes . . . C28 N7 C39 109.95(14) yes . . . C19 C6 C41 121.11(17) yes . . . S5 C9 C19 118.09(14) yes . . . S5 C9 C24 121.44(14) yes . . . C19 C9 C24 120.47(17) yes . . . S3 C10 C13 117.86(13) yes . . . S3 C10 C23 121.73(14) yes . . . C13 C10 C23 120.40(17) yes . . . S4 C11 C27 121.44(15) yes . . . S4 C11 C32 118.06(14) yes . . . C27 C11 C32 120.48(17) yes . . . C13 C12 C34 121.32(18) yes . . . C10 C13 C12 118.34(17) yes . . . C10 C13 C15 121.51(16) yes . . . C12 C13 C15 120.10(16) yes . . . N7 C15 C13 114.96(14) yes . . . C23 C18 C34 120.65(19) yes . . . C6 C19 C9 118.09(17) yes . . . C6 C19 C28 119.72(16) yes . . . C9 C19 C28 122.19(16) yes . . . C10 C23 C18 119.73(18) yes . . . C9 C24 C31 120.34(17) yes . . . C32 C26 C33 121.73(19) yes . . . C11 C27 C42 120.3(2) yes . . . N7 C28 C19 112.67(15) yes . . . C24 C31 C41 120.13(19) yes . . . C11 C32 C26 117.79(17) yes . . . C11 C32 C39 122.80(16) yes . . . C26 C32 C39 119.41(17) yes . . . C26 C33 C42 119.89(19) yes . . . C12 C34 C18 119.56(19) yes . . . N7 C39 C32 113.27(15) yes . . . C6 C41 C31 119.78(18) yes . . . C27 C42 C33 119.76(19) yes . . . C19 C6 H6 119.449 no . . . C41 C6 H6 119.439 no . . . C13 C12 H12 119.347 no . . . C34 C12 H12 119.336 no . . . S4 C14 H14A 109.473 no . . . S4 C14 H14B 109.465 no . . . S4 C14 H14C 109.468 no . . . H14A C14 H14B 109.473 no . . . H14A C14 H14C 109.478 no . . . H14B C14 H14C 109.471 no . . . N7 C15 H15A 108.526 no . . . N7 C15 H15B 108.524 no . . . C13 C15 H15A 108.533 no . . . C13 C15 H15B 108.530 no . . . H15A C15 H15B 107.529 no . . . S5 C16 H16A 109.469 no . . . S5 C16 H16B 109.472 no . . . S5 C16 H16C 109.468 no . . . H16A C16 H16B 109.476 no . . . H16A C16 H16C 109.470 no . . . H16B C16 H16C 109.473 no . . . C23 C18 H18 119.673 no . . . C34 C18 H18 119.677 no . . . C10 C23 H23 120.135 no . . . C18 C23 H23 120.131 no . . . C9 C24 H24 119.826 no . . . C31 C24 H24 119.834 no . . . C32 C26 H26 119.134 no . . . C33 C26 H26 119.132 no . . . C11 C27 H27 119.840 no . . . C42 C27 H27 119.835 no . . . N7 C28 H28A 109.061 no . . . N7 C28 H28B 109.062 no . . . C19 C28 H28A 109.060 no . . . C19 C28 H28B 109.052 no . . . H28A C28 H28B 107.819 no . . . C24 C31 H31 119.937 no . . . C41 C31 H31 119.938 no . . . C26 C33 H33 120.049 no . . . C42 C33 H33 120.057 no . . . C12 C34 H34 120.222 no . . . C18 C34 H34 120.222 no . . . N7 C39 H39A 108.920 no . . . N7 C39 H39B 108.920 no . . . C32 C39 H39A 108.928 no . . . C32 C39 H39B 108.914 no . . . H39A C39 H39B 107.745 no . . . S3 C40 H40A 109.476 no . . . S3 C40 H40B 109.466 no . . . S3 C40 H40C 109.469 no . . . H40A C40 H40B 109.471 no . . . H40A C40 H40C 109.476 no . . . H40B C40 H40C 109.470 no . . . C6 C41 H41 120.110 no . . . C31 C41 H41 120.109 no . . . C27 C42 H42 120.115 no . . . C33 C42 H42 120.120 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 S3 Ag1 S4 C11 128.33(3) no . . . . S3 Ag1 S4 C14 -126.65(2) no . . . . S4 Ag1 S3 C10 -11.99(3) no . . . . S4 Ag1 S3 C40 93.98(3) no . . . . S3 Ag1 S5 C9 -19.40(2) no . . . . S3 Ag1 S5 C16 87.09(4) no . . . . S5 Ag1 S3 C10 143.15(2) no . . . . S5 Ag1 S3 C40 -110.88(2) no . . . . S4 Ag1 S5 C9 141.060(16) no . . . . S4 Ag1 S5 C16 -112.45(3) no . . . . S5 Ag1 S4 C11 -26.46(2) no . . . . S5 Ag1 S4 C14 78.56(2) no . . . . Ag1 S3 C10 C13 -68.96(11) no . . . . Ag1 S3 C10 C23 112.45(12) no . . . . C40 S3 C10 C13 -179.72(11) no . . . . C40 S3 C10 C23 1.69(15) no . . . . Ag1 S4 C11 C27 114.95(12) no . . . . Ag1 S4 C11 C32 -66.71(12) no . . . . C14 S4 C11 C27 11.75(16) no . . . . C14 S4 C11 C32 -169.91(12) no . . . . Ag1 S5 C9 C19 -70.61(11) no . . . . Ag1 S5 C9 C24 109.49(12) no . . . . C16 S5 C9 C19 176.48(12) no . . . . C16 S5 C9 C24 -3.42(15) no . . . . C15 N7 C28 C19 69.32(17) no . . . . C28 N7 C15 C13 -166.25(13) no . . . . C15 N7 C39 C32 -177.96(12) no . . . . C39 N7 C15 C13 73.61(17) no . . . . C28 N7 C39 C32 62.45(17) no . . . . C39 N7 C28 C19 -171.04(12) no . . . . C19 C6 C41 C31 -1.7(3) no . . . . C41 C6 C19 C9 -0.7(3) no . . . . C41 C6 C19 C28 178.86(16) no . . . . S5 C9 C19 C6 -177.27(11) no . . . . S5 C9 C19 C28 3.2(2) no . . . . S5 C9 C24 C31 177.73(11) no . . . . C19 C9 C24 C31 -2.2(3) no . . . . C24 C9 C19 C6 2.6(2) no . . . . C24 C9 C19 C28 -176.91(15) no . . . . S3 C10 C13 C12 -179.30(10) no . . . . S3 C10 C13 C15 -1.9(2) no . . . . S3 C10 C23 C18 178.51(11) no . . . . C13 C10 C23 C18 -0.1(3) no . . . . C23 C10 C13 C12 -0.7(2) no . . . . C23 C10 C13 C15 176.68(15) no . . . . S4 C11 C27 C42 178.56(12) no . . . . S4 C11 C32 C26 -177.57(11) no . . . . S4 C11 C32 C39 3.3(2) no . . . . C27 C11 C32 C26 0.8(3) no . . . . C27 C11 C32 C39 -178.32(15) no . . . . C32 C11 C27 C42 0.3(3) no . . . . C13 C12 C34 C18 -0.2(3) no . . . . C34 C12 C13 C10 0.8(3) no . . . . C34 C12 C13 C15 -176.60(16) no . . . . C10 C13 C15 N7 77.9(2) no . . . . C12 C13 C15 N7 -104.77(19) no . . . . C23 C18 C34 C12 -0.6(3) no . . . . C34 C18 C23 C10 0.7(3) no . . . . C6 C19 C28 N7 -102.91(19) no . . . . C9 C19 C28 N7 76.6(2) no . . . . C9 C24 C31 C41 -0.3(3) no . . . . C32 C26 C33 C42 1.4(3) no . . . . C33 C26 C32 C11 -1.6(3) no . . . . C33 C26 C32 C39 177.53(16) no . . . . C11 C27 C42 C33 -0.5(3) no . . . . C24 C31 C41 C6 2.2(3) no . . . . C11 C32 C39 N7 79.7(2) no . . . . C26 C32 C39 N7 -99.40(18) no . . . . C26 C33 C42 C27 -0.3(3) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Ag1 N7 2.6055(17) no . . Ag1 C13 3.489(2) no . . Ag1 C15 3.411(2) no . . Ag1 C19 3.551(2) no . . Ag1 C28 3.424(2) no . . Ag1 C32 3.581(2) no . . Ag1 C39 3.378(2) no . . S3 N7 3.3841(19) no . . S3 C15 3.043(2) no . . S4 N7 3.5013(19) no . . S4 C39 3.078(2) no . . S5 N7 3.4183(18) no . . S5 C28 3.066(2) no . . N7 C6 3.430(3) no . . N7 C9 3.251(3) no . . N7 C10 3.288(2) no . . N7 C11 3.298(3) no . . N7 C12 3.478(3) no . . N7 C26 3.418(3) no . . C6 C15 3.387(3) no . . C6 C24 2.767(3) no . . C9 C41 2.777(3) no . . C10 C34 2.785(3) no . . C11 C33 2.784(3) no . . C12 C23 2.776(3) no . . C12 C39 3.510(3) no . . C13 C18 2.797(3) no . . C13 C39 3.093(3) no . . C14 C27 2.998(3) no . . C15 C19 3.006(3) no . . C16 C24 2.995(3) no . . C19 C31 2.799(3) no . . C23 C40 3.016(3) no . . C26 C27 2.765(3) no . . C26 C28 3.313(3) no . . C28 C32 2.970(3) no . . C32 C42 2.810(3) no . . Ag1 Cl17 3.4219(11) no . . Ag1 O8 3.5906(19) no . . Ag1 O38 2.5759(16) no . . Cl17 Ag1 3.4219(11) no . . S4 O38 3.531(2) no . . S5 C14 3.567(2) no . 3_745 O8 Ag1 3.5906(19) no . . O8 C14 3.391(3) no . . O8 C16 3.273(3) no . . O20 C16 3.380(3) no . . O20 C23 3.431(3) no . 3_645 O20 C40 3.473(3) no . . O20 C42 3.231(3) no . 1_455 O21 C6 3.422(2) no . 4_664 O21 C18 3.284(3) no . 3_645 O21 C23 3.310(3) no . 3_645 O21 C24 3.128(2) no . 3_655 O21 C31 3.524(3) no . 3_655 O38 Ag1 2.5759(16) no . . O38 S4 3.531(2) no . . O38 C14 3.215(3) no . . O38 C33 3.462(3) no . 3_755 O38 C40 3.332(3) no . . O38 C42 3.218(3) no . 3_755 C6 O21 3.422(2) no . 4_665 C14 S5 3.567(2) no . 3_755 C14 O8 3.391(3) no . . C14 O38 3.215(3) no . . C16 O8 3.273(3) no . . C16 O20 3.380(3) no . . C16 C40 3.593(3) no . 3_645 C18 O21 3.284(3) no . 3_655 C23 O20 3.431(3) no . 3_655 C23 O21 3.310(3) no . 3_655 C24 O21 3.128(2) no . 3_645 C28 C31 3.480(3) no . 2_556 C31 O21 3.524(3) no . 3_645 C31 C28 3.480(3) no . 2_456 C33 O38 3.462(3) no . 3_745 C40 O20 3.473(3) no . . C40 O38 3.332(3) no . . C40 C16 3.593(3) no . 3_655 C42 O20 3.231(3) no . 1_655 C42 O38 3.218(3) no . 3_745 Ag1 H14B 3.2374 no . . Ag1 H16B 3.5267 no . . Ag1 H28B 3.5574 no . . Ag1 H39B 3.4291 no . . Ag1 H40B 3.4753 no . . S3 H15B 2.7289 no . . S3 H23 2.8924 no . . S4 H27 2.8828 no . . S4 H39B 2.7227 no . . S5 H24 2.8685 no . . S5 H28B 2.7408 no . . N7 H6 3.5332 no . . N7 H12 3.5601 no . . N7 H26 3.5012 no . . C6 H15B 2.6428 no . . C6 H28A 2.5595 no . . C6 H28B 3.2125 no . . C6 H31 3.2575 no . . C9 H6 3.2635 no . . C9 H15B 3.5278 no . . C9 H16B 2.9672 no . . C9 H16C 2.9689 no . . C9 H28A 3.3313 no . . C9 H28B 2.7172 no . . C9 H31 3.2591 no . . C10 H12 3.2651 no . . C10 H15A 3.3161 no . . C10 H15B 2.6916 no . . C10 H18 3.2646 no . . C10 H40B 2.9811 no . . C10 H40C 2.9731 no . . C11 H14B 2.9545 no . . C11 H14C 2.9554 no . . C11 H26 3.2610 no . . C11 H28B 3.4389 no . . C11 H39A 3.3252 no . . C11 H39B 2.7093 no . . C11 H42 3.2743 no . . C12 H15A 2.5539 no . . C12 H15B 3.2003 no . . C12 H18 3.2545 no . . C12 H39B 2.8904 no . . C13 H23 3.2916 no . . C13 H34 3.2816 no . . C13 H39A 3.4501 no . . C13 H39B 2.7331 no . . C14 H27 2.5152 no . . C15 H6 3.2604 no . . C15 H12 2.6576 no . . C15 H28A 2.5459 no . . C15 H28B 3.2674 no . . C15 H39A 2.6142 no . . C15 H39B 2.5837 no . . C16 H24 2.5010 no . . C18 H12 3.2508 no . . C19 H15A 3.4904 no . . C19 H15B 2.5565 no . . C19 H24 3.2806 no . . C19 H41 3.2815 no . . C23 H34 3.2640 no . . C23 H40B 2.9094 no . . C23 H40C 2.8770 no . . C24 H16B 2.8524 no . . C24 H16C 2.8943 no . . C24 H41 3.2538 no . . C26 H28A 3.4827 no . . C26 H28B 2.6317 no . . C26 H39A 2.5677 no . . C26 H39B 3.2315 no . . C26 H42 3.2541 no . . C27 H14B 2.9406 no . . C27 H14C 2.8070 no . . C27 H33 3.2611 no . . C28 H6 2.6512 no . . C28 H15A 2.6923 no . . C28 H15B 2.4865 no . . C28 H26 3.1974 no . . C28 H39A 2.6186 no . . C28 H39B 3.2891 no . . C31 H6 3.2518 no . . C32 H27 3.2855 no . . C32 H28A 3.3781 no . . C32 H28B 2.5369 no . . C32 H33 3.2844 no . . C33 H27 3.2588 no . . C33 H28B 3.5417 no . . C34 H23 3.2624 no . . C39 H12 3.3270 no . . C39 H15A 2.5147 no . . C39 H15B 3.2620 no . . C39 H26 2.6500 no . . C39 H28A 2.6869 no . . C39 H28B 2.5537 no . . C40 H23 2.5301 no . . C41 H24 3.2508 no . . C42 H26 3.2482 no . . H6 H15A 3.3054 no . . H6 H15B 2.5676 no . . H6 H28A 2.3475 no . . H6 H28B 3.4369 no . . H6 H41 2.3397 no . . H12 H15A 2.3505 no . . H12 H15B 3.4364 no . . H12 H34 2.3359 no . . H12 H39A 3.2325 no . . H12 H39B 2.7689 no . . H14A H27 3.4729 no . . H14B H27 2.4220 no . . H14C H27 2.1493 no . . H15A H28A 2.4511 no . . H15A H28B 3.5191 no . . H15A H39A 2.3178 no . . H15A H39B 2.7184 no . . H15B H28A 2.6176 no . . H15B H28B 3.4419 no . . H15B H39A 3.4373 no . . H15B H39B 3.5284 no . . H16A H24 3.4660 no . . H16B H24 2.2166 no . . H16C H24 2.3273 no . . H18 H23 2.3357 no . . H18 H34 2.3301 no . . H23 H40A 3.4962 no . . H23 H40B 2.3192 no . . H23 H40C 2.2775 no . . H24 H31 2.3343 no . . H26 H28A 3.0927 no . . H26 H28B 2.6310 no . . H26 H33 2.3211 no . . H26 H39A 2.3548 no . . H26 H39B 3.4542 no . . H27 H42 2.3415 no . . H28A H39A 2.4877 no . . H28A H39B 3.5548 no . . H28B H39A 2.7917 no . . H28B H39B 3.4848 no . . H31 H41 2.3275 no . . H33 H42 2.3373 no . . Cl17 H6 3.1618 no . 4_664 Cl17 H14A 3.5446 no . . Cl17 H14B 3.4131 no . . Cl17 H16B 3.3181 no . . Cl17 H16C 3.5890 no . 3_655 Cl17 H23 2.9838 no . 3_645 Cl17 H24 3.5544 no . 3_655 Cl17 H40B 3.4477 no . . S3 H12 2.9408 no . 2_466 S4 H16A 3.1907 no . 3_755 S5 H14A 3.5743 no . 3_745 S5 H14C 2.9220 no . 3_745 O8 H6 2.7813 no . 4_664 O8 H14A 3.3204 no . . O8 H14B 2.6350 no . . O8 H16A 2.7379 no . . O8 H16B 3.0676 no . . O8 H23 3.2283 no . 3_645 O8 H40B 3.5468 no . 3_645 O8 H40C 3.0125 no . 3_645 O20 H16A 3.4698 no . . O20 H16B 2.5624 no . . O20 H16C 3.3111 no . 3_655 O20 H18 3.5588 no . 3_645 O20 H23 2.6227 no . 3_645 O20 H40A 2.9466 no . . O20 H40B 3.2531 no . . O20 H40B 3.1487 no . 3_645 O20 H42 2.8829 no . 1_455 O21 H6 2.5814 no . 4_664 O21 H16B 3.5022 no . 3_655 O21 H16C 3.0408 no . 3_655 O21 H18 2.6729 no . 3_645 O21 H23 2.7360 no . 3_645 O21 H24 2.3976 no . 3_655 O21 H28A 2.9782 no . 4_664 O21 H31 3.1925 no . 3_655 O21 H33 3.1179 no . 3_755 O38 H14A 2.7887 no . . O38 H14B 3.0626 no . . O38 H33 3.0536 no . 3_755 O38 H40A 3.4858 no . . O38 H40B 2.6399 no . . O38 H42 2.5663 no . 3_755 C6 H31 3.0655 no . 2_556 C9 H18 3.4328 no . 1_545 C10 H15A 3.4840 no . 2_466 C10 H39A 3.1653 no . 2_466 C11 H16A 3.2255 no . 3_755 C12 H26 3.3598 no . 2_466 C12 H39A 3.3924 no . 2_466 C13 H39A 3.2571 no . 2_466 C14 H41 2.8117 no . 4_664 C15 H40C 3.4746 no . 2_566 C16 H14C 3.1670 no . 3_745 C16 H18 3.4236 no . 1_545 C16 H40A 3.4392 no . 3_645 C16 H40B 3.1044 no . 3_645 C18 H14C 3.5211 no . 3_755 C18 H16C 3.3725 no . 1_565 C18 H26 3.3941 no . 2_466 C18 H27 3.0913 no . 3_755 C18 H28A 3.4576 no . 2_466 C18 H39A 3.3528 no . 2_466 C19 H31 2.8746 no . 2_556 C23 H15A 3.3345 no . 2_466 C23 H27 3.4751 no . 3_755 C23 H28A 3.5585 no . 2_466 C23 H39A 3.2211 no . 2_466 C23 H42 3.2858 no . 3_755 C24 H18 3.0223 no . 1_545 C24 H33 3.2235 no . 1_455 C26 H40A 3.2026 no . 1_655 C27 H16A 3.4618 no . 3_755 C27 H16C 3.2102 no . 3_755 C27 H40A 3.5900 no . 1_655 C28 H31 2.8684 no . 2_556 C31 H28A 3.1363 no . 2_456 C31 H28B 3.1257 no . 2_456 C31 H33 3.3717 no . 1_455 C31 H34 3.0117 no . 2_466 C32 H40A 3.4772 no . 1_655 C33 H14A 3.0744 no . 3_745 C33 H24 3.5381 no . 1_655 C33 H40A 3.1651 no . 1_655 C34 H14C 3.4321 no . 3_755 C34 H26 2.9367 no . 2_466 C34 H27 3.5266 no . 3_755 C34 H39A 3.4460 no . 2_466 C34 H41 3.3946 no . 2_566 C40 H12 3.4873 no . 2_466 C40 H15A 3.4275 no . 2_466 C40 H16A 3.1822 no . 3_655 C40 H16B 3.3511 no . 3_655 C41 H14A 3.2166 no . 4_665 C41 H14C 3.5815 no . 4_665 C41 H28B 3.2641 no . 2_456 C41 H34 2.8458 no . 2_466 C42 H14A 3.0765 no . 3_745 C42 H40A 3.3634 no . 1_655 H6 Cl17 3.1618 no . 4_665 H6 O8 2.7813 no . 4_665 H6 O21 2.5814 no . 4_665 H6 H14A 3.3895 no . 4_665 H6 H14B 3.5813 no . 4_665 H6 H31 3.0840 no . 2_556 H6 H33 3.4385 no . 2_456 H12 S3 2.9408 no . 2_566 H12 C40 3.4873 no . 2_566 H12 H15B 3.4562 no . 2_566 H12 H26 3.5804 no . 2_466 H12 H40C 3.1888 no . 2_566 H14A Cl17 3.5446 no . . H14A S5 3.5743 no . 3_755 H14A O8 3.3204 no . . H14A O38 2.7887 no . . H14A C33 3.0744 no . 3_755 H14A C41 3.2166 no . 4_664 H14A C42 3.0765 no . 3_755 H14A H6 3.3895 no . 4_664 H14A H33 3.1475 no . 3_755 H14A H41 2.3690 no . 4_664 H14A H42 3.1550 no . 3_755 H14B Cl17 3.4131 no . . H14B O8 2.6350 no . . H14B O38 3.0626 no . . H14B H6 3.5813 no . 4_664 H14B H41 2.9726 no . 4_664 H14C S5 2.9220 no . 3_755 H14C C16 3.1670 no . 3_755 H14C C18 3.5211 no . 3_745 H14C C34 3.4321 no . 3_745 H14C C41 3.5815 no . 4_664 H14C H16A 3.1984 no . 3_755 H14C H16C 2.8752 no . 3_755 H14C H18 3.2586 no . 3_745 H14C H34 3.0920 no . 3_745 H14C H41 2.6471 no . 4_664 H15A C10 3.4840 no . 2_566 H15A C23 3.3345 no . 2_566 H15A C40 3.4275 no . 2_566 H15A H23 3.1808 no . 2_566 H15A H40C 2.6176 no . 2_566 H15B H12 3.4562 no . 2_466 H16A S4 3.1907 no . 3_745 H16A O8 2.7379 no . . H16A O20 3.4698 no . . H16A C11 3.2255 no . 3_745 H16A C27 3.4618 no . 3_745 H16A C40 3.1822 no . 3_645 H16A H14C 3.1984 no . 3_745 H16A H27 3.4974 no . 3_745 H16A H40A 2.9950 no . 3_645 H16A H40B 2.9352 no . 3_645 H16A H40C 3.0759 no . 3_645 H16B Cl17 3.3181 no . . H16B O8 3.0676 no . . H16B O20 2.5624 no . . H16B O21 3.5022 no . 3_645 H16B C40 3.3511 no . 3_645 H16B H33 3.5998 no . 1_455 H16B H40A 3.4417 no . 3_645 H16B H40B 2.6545 no . 3_645 H16B H40C 3.4810 no . 3_645 H16B H42 3.5857 no . 1_455 H16C Cl17 3.5890 no . 3_645 H16C O20 3.3111 no . 3_645 H16C O21 3.0408 no . 3_645 H16C C18 3.3725 no . 1_545 H16C C27 3.2102 no . 3_745 H16C H14C 2.8752 no . 3_745 H16C H18 2.5515 no . 1_545 H16C H27 2.9299 no . 3_745 H16C H40A 3.3256 no . 3_645 H16C H40B 3.2258 no . 3_645 H18 O20 3.5588 no . 3_655 H18 O21 2.6729 no . 3_655 H18 C9 3.4328 no . 1_565 H18 C16 3.4236 no . 1_565 H18 C24 3.0223 no . 1_565 H18 H14C 3.2586 no . 3_755 H18 H16C 2.5515 no . 1_565 H18 H24 2.8458 no . 1_565 H18 H27 3.0619 no . 3_755 H18 H28A 3.3396 no . 2_466 H23 Cl17 2.9838 no . 3_655 H23 O8 3.2283 no . 3_655 H23 O20 2.6227 no . 3_655 H23 O21 2.7360 no . 3_655 H23 H15A 3.1808 no . 2_466 H23 H28A 3.5254 no . 2_466 H23 H42 3.0445 no . 3_755 H24 Cl17 3.5544 no . 3_645 H24 O21 2.3976 no . 3_645 H24 C33 3.5381 no . 1_455 H24 H18 2.8458 no . 1_545 H24 H33 2.6904 no . 1_455 H26 C12 3.3598 no . 2_566 H26 C18 3.3941 no . 2_566 H26 C34 2.9367 no . 2_566 H26 H12 3.5804 no . 2_566 H26 H31 3.5774 no . 1_655 H26 H34 2.8916 no . 2_566 H26 H40A 3.5726 no . 1_655 H27 C18 3.0913 no . 3_745 H27 C23 3.4751 no . 3_745 H27 C34 3.5266 no . 3_745 H27 H16A 3.4974 no . 3_755 H27 H16C 2.9299 no . 3_755 H27 H18 3.0619 no . 3_745 H28A O21 2.9782 no . 4_665 H28A C18 3.4576 no . 2_566 H28A C23 3.5585 no . 2_566 H28A C31 3.1363 no . 2_556 H28A H18 3.3396 no . 2_566 H28A H23 3.5254 no . 2_566 H28A H31 2.5989 no . 2_556 H28B C31 3.1257 no . 2_556 H28B C41 3.2641 no . 2_556 H28B H31 2.6927 no . 2_556 H28B H41 2.9368 no . 2_556 H31 O21 3.1925 no . 3_645 H31 C6 3.0655 no . 2_456 H31 C19 2.8746 no . 2_456 H31 C28 2.8684 no . 2_456 H31 H6 3.0840 no . 2_456 H31 H26 3.5774 no . 1_455 H31 H28A 2.5989 no . 2_456 H31 H28B 2.6927 no . 2_456 H31 H33 2.9790 no . 1_455 H31 H34 2.8297 no . 2_466 H33 O21 3.1179 no . 3_745 H33 O38 3.0536 no . 3_745 H33 C24 3.2235 no . 1_655 H33 C31 3.3717 no . 1_655 H33 H6 3.4385 no . 2_556 H33 H14A 3.1475 no . 3_745 H33 H16B 3.5998 no . 1_655 H33 H24 2.6904 no . 1_655 H33 H31 2.9790 no . 1_655 H33 H40A 3.5349 no . 1_655 H34 C31 3.0117 no . 2_566 H34 C41 2.8458 no . 2_566 H34 H14C 3.0920 no . 3_755 H34 H26 2.8916 no . 2_466 H34 H31 2.8297 no . 2_566 H34 H41 2.5525 no . 2_566 H39A C10 3.1653 no . 2_566 H39A C12 3.3924 no . 2_566 H39A C13 3.2571 no . 2_566 H39A C18 3.3528 no . 2_566 H39A C23 3.2211 no . 2_566 H39A C34 3.4460 no . 2_566 H40A O20 2.9466 no . . H40A O38 3.4858 no . . H40A C16 3.4392 no . 3_655 H40A C26 3.2026 no . 1_455 H40A C27 3.5900 no . 1_455 H40A C32 3.4772 no . 1_455 H40A C33 3.1651 no . 1_455 H40A C42 3.3634 no . 1_455 H40A H16A 2.9950 no . 3_655 H40A H16B 3.4417 no . 3_655 H40A H16C 3.3256 no . 3_655 H40A H26 3.5726 no . 1_455 H40A H33 3.5349 no . 1_455 H40B Cl17 3.4477 no . . H40B O8 3.5468 no . 3_655 H40B O20 3.2531 no . . H40B O20 3.1487 no . 3_655 H40B O38 2.6399 no . . H40B C16 3.1044 no . 3_655 H40B H16A 2.9352 no . 3_655 H40B H16B 2.6545 no . 3_655 H40B H16C 3.2258 no . 3_655 H40B H42 2.9817 no . 3_755 H40C O8 3.0125 no . 3_655 H40C C15 3.4746 no . 2_466 H40C H12 3.1888 no . 2_466 H40C H15A 2.6176 no . 2_466 H40C H16A 3.0759 no . 3_655 H40C H16B 3.4810 no . 3_655 H41 C14 2.8117 no . 4_665 H41 C34 3.3946 no . 2_466 H41 H14A 2.3690 no . 4_665 H41 H14B 2.9726 no . 4_665 H41 H14C 2.6471 no . 4_665 H41 H28B 2.9368 no . 2_456 H41 H34 2.5525 no . 2_466 H42 O20 2.8829 no . 1_655 H42 O38 2.5663 no . 3_745 H42 C23 3.2858 no . 3_745 H42 H14A 3.1550 no . 3_745 H42 H16B 3.5857 no . 1_655 H42 H23 3.0445 no . 3_745 H42 H40B 2.9817 no . 3_745 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 936706' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_try2_1_twin #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C30 H39 Ag Cl N O4 S3' _chemical_formula_moiety 'C30 H39 Ag Cl N O4 S3' _chemical_formula_weight 717.14 _chemical_melting_point ? _chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk' #============================================================================== # CRYSTAL DATA _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R 3:H' _symmetry_space_group_name_Hall 'R 3' _symmetry_Int_Tables_number 146 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -Y,+X-Y,+Z 3 -X+Y,-X,+Z 4 2/3+X,1/3+Y,1/3+Z 5 2/3-Y,1/3+X-Y,1/3+Z 6 2/3-X+Y,1/3-X,1/3+Z 7 1/3+X,2/3+Y,2/3+Z 8 1/3-Y,2/3+X-Y,2/3+Z 9 1/3-X+Y,2/3-X,2/3+Z #------------------------------------------------------------------------------ _cell_length_a 15.5989(17) _cell_length_b 15.5989(17) _cell_length_c 11.1271(9) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 120.0000 _cell_volume 2344.8(4) _cell_formula_units_Z 3 _cell_measurement_reflns_used 11563 _cell_measurement_theta_min 6.30 _cell_measurement_theta_max 29.80 _cell_measurement_temperature 93 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.210 _exptl_crystal_size_mid 0.060 _exptl_crystal_size_min 0.020 _exptl_crystal_density_diffrn 1.524 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1110.00 _exptl_absorpt_coefficient_mu 0.964 _exptl_absorpt_correction_type none #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 93 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku Saturn724' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.111 _diffrn_reflns_number 10778 _diffrn_reflns_av_R_equivalents 0.0310 _diffrn_reflns_theta_max 30.05 _diffrn_reflns_theta_min 6.31 _diffrn_reflns_theta_full 30.05 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measured_fraction_theta_full 0.988 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 2996 _reflns_number_gt 2996 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0388 _refine_ls_wR_factor_ref 0.0980 _refine_ls_number_restraints 218 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 2996 _refine_ls_number_parameters 222 _refine_ls_goodness_of_fit_ref 1.104 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0881P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.002 _refine_diff_density_max 1.64 _refine_diff_density_min -1.93 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 1484 Friedel Pairs' _refine_ls_abs_structure_Flack 0.52(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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Ag Ag -0.8971 1.1015 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.1246 0.1234 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 0.0 1.0 0.0798 0.02344(11) Uani 1 3 d . . . Cl1 Cl 0.0 1.0 -0.25650(13) 0.0422(4) Uani 1 3 d . . . S1 S 0.1768(6) 1.0327(6) 0.0781(6) 0.0309(12) Uani 0.4972 9 d . . . S1a S -0.0335(7) 0.8266(7) 0.0703(6) 0.0372(14) Uani 0.5028 9 d . . . O1 O 0.0915(5) 1.0559(14) -0.1943(7) 0.094(4) Uani 1 9 d . . . O2 O 0.0 1.0 -0.3780(6) 0.134(4) Uani 1 3 d . . . N1 N 0.0 1.0 0.3005(4) 0.0188(6) Uani 1 3 d . . . C1 C 0.1014(10) 1.0262(13) 0.3428(17) 0.028(2) Uani 0.52(2) 9 d . . . C1a C -0.0301(11) 0.8997(8) 0.3507(19) 0.020(3) Uani 0.48(2) 9 d . . . C2 C 0.1374(12) 0.9568(11) 0.3111(11) 0.031(2) Uani 0.52(2) 9 d . . . C2a C 0.0384(9) 0.8627(11) 0.3113(13) 0.024(2) Uani 0.48(2) 9 d . . . C3 C 0.1721(10) 0.9500(8) 0.1978(9) 0.032(2) Uani 0.52(2) 9 d . . . C3a C 0.0329(8) 0.8209(10) 0.1999(11) 0.030(2) Uani 0.48(2) 9 d . . . C4 C 0.2055(9) 0.8838(9) 0.1804(9) 0.036(2) Uani 0.52(2) 9 d . . . C4a C 0.0903(9) 0.7808(10) 0.1692(11) 0.038(2) Uani 0.48(2) 9 d . . . C5 C 0.2052(9) 0.8248(8) 0.2719(10) 0.038(2) Uani 0.52(2) 9 d . . . C5A C 0.1565(9) 0.7806(10) 0.2489(13) 0.042(2) Uani 0.48(2) 9 d . . . C6 C 0.1712(11) 0.8318(11) 0.3828(10) 0.038(2) Uani 0.52(2) 9 d . . . C6A C 0.1645(11) 0.8210(12) 0.3602(12) 0.038(2) Uani 0.48(2) 9 d . . . C7 C 0.1382(13) 0.8968(12) 0.4007(10) 0.032(2) Uani 0.52(2) 9 d . . . C7A C 0.1068(11) 0.8615(12) 0.3914(11) 0.031(2) Uani 0.48(2) 9 d . . . C8a C -0.1495(16) 0.7258(10) 0.1161(15) 0.052(3) Uani 0.48(2) 9 d . . . C8 C 0.2649(10) 1.1682(12) 0.1127(17) 0.048(3) Uani 0.52(2) 9 d . . . C9 C 0.2586(12) 1.2294(11) 0.0089(14) 0.044(3) Uani 0.52(2) 9 d . . . C9a C -0.2277(16) 0.7306(15) 0.039(2) 0.056(3) Uani 0.48(2) 9 d . . . C10 C 0.3638(10) 1.1689(13) 0.1375(19) 0.054(3) Uani 0.52(2) 9 d . . . C10a C -0.1621(14) 0.6238(10) 0.0921(16) 0.055(3) Uani 0.48(2) 9 d . . . H4 H 0.22921 0.8791 0.10343 0.0435 Uiso 0.52(2) 9 calc R . . H5 H 0.22829 0.77962 0.2585 0.0453 Uiso 0.52(2) 9 calc R . . H6 H 0.1707 0.79146 0.44713 0.0453 Uiso 0.52(2) 9 calc R . . H7 H 0.11477 0.90067 0.47821 0.0387 Uiso 0.52(2) 9 calc R . . H5A H 0.19635 0.75276 0.22752 0.0506 Uiso 0.48(2) 9 calc R . . H6A H 0.21036 0.82125 0.41654 0.0457 Uiso 0.48(2) 9 calc R . . H7A H 0.11368 0.88931 0.46918 0.0378 Uiso 0.48(2) 9 calc R . . H1A H 0.14902 1.09223 0.31 0.0336 Uiso 0.52(2) 9 calc R . . H1B H 0.10283 1.03249 0.43141 0.0336 Uiso 0.52(2) 9 calc R . . H1C H -0.09827 0.85219 0.32403 0.0245 Uiso 0.48(2) 9 calc R . . H1D H -0.03029 0.90279 0.43951 0.0245 Uiso 0.48(2) 9 calc R . . H4A H 0.08394 0.7529 0.09156 0.0454 Uiso 0.48(2) 9 calc R . . H8 H 0.24299 1.18613 0.18844 0.0582 Uiso 0.52(2) 9 calc R . . H8A H -0.16127 0.73248 0.20309 0.0629 Uiso 0.48(2) 9 calc R . . H9A H 0.19961 1.23574 0.01887 0.0524 Uiso 0.52(2) 9 calc R . . H9B H 0.25451 1.19633 -0.06747 0.0524 Uiso 0.52(2) 9 calc R . . H9C H 0.31779 1.29538 0.00902 0.0524 Uiso 0.52(2) 9 calc R . . H10A H 0.35899 1.13615 0.21434 0.0649 Uiso 0.52(2) 9 calc R . . H10B H 0.4185 1.23747 0.14087 0.0649 Uiso 0.52(2) 9 calc R . . H10C H 0.37587 1.13366 0.07281 0.0649 Uiso 0.52(2) 9 calc R . . H9D H -0.22802 0.79199 0.05661 0.0670 Uiso 0.48(2) 9 calc R . . H9E H -0.29291 0.67372 0.05764 0.0670 Uiso 0.48(2) 9 calc R . . H9F H -0.21258 0.72902 -0.04591 0.0670 Uiso 0.48(2) 9 calc R . . H10D H -0.13158 0.60628 0.15744 0.0665 Uiso 0.48(2) 9 calc R . . H10E H -0.13008 0.625 0.01585 0.0665 Uiso 0.48(2) 9 calc R . . H10F H -0.23277 0.57467 0.08754 0.0665 Uiso 0.48(2) 9 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag1 0.02484(12) 0.02484(12) 0.02065(15) 0.01242(6) 0.0000 0.0000 Cl1 0.0482(6) 0.0482(6) 0.0302(8) 0.0241(3) 0.0000 0.0000 S1 0.022(2) 0.048(3) 0.024(2) 0.018(2) 0.0008(15) -0.0040(17) S1a 0.057(4) 0.030(3) 0.027(2) 0.024(2) 0.010(2) -0.0027(19) O1 0.075(4) 0.081(6) 0.080(4) 0.005(6) -0.020(3) -0.030(5) O2 0.165(6) 0.165(6) 0.072(5) 0.082(3) 0.0000 0.0000 N1 0.0193(10) 0.0193(10) 0.0178(16) 0.0097(5) 0.0000 0.0000 C1 0.030(5) 0.037(5) 0.019(4) 0.019(4) -0.004(3) 0.001(4) C1a 0.013(4) 0.019(4) 0.027(5) 0.007(3) 0.010(3) 0.006(3) C2 0.033(4) 0.038(4) 0.025(3) 0.021(3) -0.005(3) -0.006(3) C2a 0.019(3) 0.021(4) 0.037(4) 0.014(3) 0.006(3) 0.006(3) C3 0.033(4) 0.043(4) 0.029(3) 0.025(3) -0.006(3) -0.009(3) C3a 0.026(3) 0.025(4) 0.044(4) 0.018(3) 0.008(3) 0.000(3) C4 0.036(4) 0.043(4) 0.040(3) 0.028(3) -0.003(3) -0.009(3) C4a 0.031(4) 0.035(4) 0.053(4) 0.021(3) 0.010(3) -0.001(3) C5 0.040(4) 0.040(4) 0.046(4) 0.030(4) -0.003(3) -0.005(3) C5A 0.037(4) 0.043(4) 0.058(5) 0.029(3) 0.008(4) 0.004(4) C6 0.042(5) 0.039(4) 0.040(4) 0.026(3) -0.010(4) -0.004(4) C6A 0.033(4) 0.040(5) 0.055(5) 0.029(3) 0.004(4) 0.009(4) C7 0.037(4) 0.035(4) 0.031(3) 0.023(3) -0.009(3) -0.005(3) C7A 0.026(4) 0.031(5) 0.045(4) 0.020(3) 0.004(3) 0.011(3) C8a 0.058(5) 0.035(4) 0.037(4) 0.003(4) -0.010(4) -0.020(3) C8 0.034(4) 0.042(4) 0.049(5) 0.004(4) -0.007(4) -0.003(4) C9 0.035(4) 0.039(4) 0.047(6) 0.011(4) -0.006(4) -0.011(4) C9a 0.059(5) 0.043(5) 0.047(6) 0.011(5) -0.002(5) -0.010(5) C10 0.037(4) 0.049(6) 0.062(6) 0.011(4) -0.007(4) 0.000(5) C10a 0.068(6) 0.034(4) 0.042(5) 0.008(4) -0.019(5) -0.019(4) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r15' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r15' _computing_structure_solution 'Il Milione (Burla, et al., 2007)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.1 (Rigaku, 2013)' _computing_molecular_graphics 'CrystalStructure 4.1' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ag1 S1 2.541(10) yes . . Ag1 S1 2.541(10) yes . 2_675 Ag1 S1 2.541(10) yes . 3_465 Ag1 S1a 2.488(11) yes . . Ag1 S1a 2.488(11) yes . 2_675 Ag1 S1a 2.488(11) yes . 3_465 Ag1 N1 2.456(4) yes . . Cl1 O1 1.425(7) yes . . Cl1 O1 1.425(7) yes . 2_675 Cl1 O1 1.425(7) yes . 3_465 Cl1 O2 1.352(7) yes . . S1 C3 1.829(15) yes . . S1 C8 1.898(17) yes . . S1a C3a 1.803(16) yes . . S1a C8a 1.778(18) yes . . N1 C1 1.498(16) yes . . N1 C1 1.498(16) yes . 2_675 N1 C1 1.498(16) yes . 3_465 N1 C1a 1.499(15) yes . . N1 C1a 1.499(15) yes . 2_675 N1 C1a 1.499(15) yes . 3_465 C1 C2 1.49(3) yes . . C1a C2a 1.51(3) yes . . C2 C3 1.398(19) yes . . C2 C7 1.37(2) yes . . C2a C3a 1.382(19) yes . . C2a C7A 1.40(2) yes . . C3 C4 1.38(2) yes . . C3a C4a 1.37(2) yes . . C4 C5 1.370(18) yes . . C4a C5A 1.36(2) yes . . C5 C6 1.369(18) yes . . C5A C6A 1.37(2) yes . . C6 C7 1.36(3) yes . . C6A C7A 1.38(3) yes . . C8a C9a 1.52(4) yes . . C8a C10a 1.53(3) yes . . C8 C9 1.53(3) yes . . C8 C10 1.56(3) yes . . C1 H1A 0.990 no . . C1 H1B 0.990 no . . C1a H1C 0.990 no . . C1a H1D 0.990 no . . C4 H4 0.950 no . . C4a H4A 0.950 no . . C5 H5 0.950 no . . C5A H5A 0.950 no . . C6 H6 0.950 no . . C6A H6A 0.950 no . . C7 H7 0.950 no . . C7A H7A 0.950 no . . C8a H8A 1.000 no . . C8 H8 1.000 no . . C9 H9A 0.980 no . . C9 H9B 0.980 no . . C9 H9C 0.980 no . . C9a H9D 0.980 no . . C9a H9E 0.980 no . . C9a H9F 0.980 no . . C10 H10A 0.980 no . . C10 H10B 0.980 no . . C10 H10C 0.980 no . . C10a H10D 0.980 no . . C10a H10E 0.980 no . . C10a H10F 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 S1 Ag1 S1 120.0(3) yes . . 2_675 S1 Ag1 S1 120.0(3) yes . . 3_465 S1 Ag1 N1 90.42(16) yes . . . S1 Ag1 S1 120.0(3) yes 2_675 . 3_465 S1 Ag1 N1 90.42(16) yes 2_675 . . S1 Ag1 N1 90.42(16) yes 3_465 . . S1a Ag1 S1a 119.8(3) yes . . 2_675 S1a Ag1 S1a 119.8(3) yes . . 3_465 S1a Ag1 N1 92.43(16) yes . . . S1a Ag1 S1a 119.8(3) yes 2_675 . 3_465 S1a Ag1 N1 92.43(16) yes 2_675 . . S1a Ag1 N1 92.43(16) yes 3_465 . . O1 Cl1 O1 98.4(10) yes . . 2_675 O1 Cl1 O1 98.4(10) yes . . 3_465 O1 Cl1 O2 119.1(3) yes . . . O1 Cl1 O1 98.4(10) yes 2_675 . 3_465 O1 Cl1 O2 119.1(3) yes 2_675 . . O1 Cl1 O2 119.1(3) yes 3_465 . . Ag1 S1 C3 101.3(5) yes . . . Ag1 S1 C8 109.3(8) yes . . . C3 S1 C8 112.9(8) yes . . . Ag1 S1a C3a 101.9(6) yes . . . Ag1 S1a C8a 121.1(10) yes . . . C3a S1a C8a 94.7(8) yes . . . Ag1 N1 C1 108.3(7) yes . . . Ag1 N1 C1 108.3(7) yes . . 2_675 Ag1 N1 C1 108.3(7) yes . . 3_465 Ag1 N1 C1a 111.9(8) yes . . . Ag1 N1 C1a 111.9(8) yes . . 2_675 Ag1 N1 C1a 111.9(8) yes . . 3_465 C1 N1 C1 110.6(11) yes . . 2_675 C1 N1 C1 110.6(11) yes . . 3_465 C1 N1 C1 110.6(11) yes 2_675 . 3_465 C1a N1 C1a 107.0(10) yes . . 2_675 C1a N1 C1a 107.0(10) yes . . 3_465 C1a N1 C1a 107.0(10) yes 2_675 . 3_465 N1 C1 C2 117.2(12) yes . . . N1 C1a C2a 112.3(12) yes . . . C1 C2 C3 124.7(15) yes . . . C1 C2 C7 117.3(14) yes . . . C3 C2 C7 117.9(18) yes . . . C1a C2a C3a 123.3(14) yes . . . C1a C2a C7A 120.7(14) yes . . . C3a C2a C7A 115.8(16) yes . . . S1 C3 C2 118.9(13) yes . . . S1 C3 C4 121.9(9) yes . . . C2 C3 C4 119.1(13) yes . . . S1a C3a C2a 126.6(14) yes . . . S1a C3a C4a 110.2(10) yes . . . C2a C3a C4a 122.6(13) yes . . . C3 C4 C5 121.4(11) yes . . . C3a C4a C5A 120.6(13) yes . . . C4 C5 C6 119.2(15) yes . . . C4a C5A C6A 118.9(17) yes . . . C5 C6 C7 119.8(13) yes . . . C5A C6A C7A 120.6(15) yes . . . C2 C7 C6 122.5(13) yes . . . C2a C7A C6A 121.6(13) yes . . . S1a C8a C9a 106.4(12) yes . . . S1a C8a C10a 114.6(17) yes . . . C9a C8a C10a 105.3(15) yes . . . S1 C8 C9 107.8(10) yes . . . S1 C8 C10 101.9(13) yes . . . C9 C8 C10 119.9(13) yes . . . N1 C1 H1A 108.003 no . . . N1 C1 H1B 107.968 no . . . C2 C1 H1A 107.992 no . . . C2 C1 H1B 107.995 no . . . H1A C1 H1B 107.236 no . . . N1 C1a H1C 109.157 no . . . N1 C1a H1D 109.131 no . . . C2a C1a H1C 109.150 no . . . C2a C1a H1D 109.154 no . . . H1C C1a H1D 107.876 no . . . C3 C4 H4 119.288 no . . . C5 C4 H4 119.292 no . . . C3a C4a H4A 119.717 no . . . C5A C4a H4A 119.728 no . . . C4 C5 H5 120.393 no . . . C6 C5 H5 120.400 no . . . C4a C5A H5A 120.538 no . . . C6A C5A H5A 120.548 no . . . C5 C6 H6 120.110 no . . . C7 C6 H6 120.105 no . . . C5A C6A H6A 119.676 no . . . C7A C6A H6A 119.678 no . . . C2 C7 H7 118.752 no . . . C6 C7 H7 118.747 no . . . C2a C7A H7A 119.209 no . . . C6A C7A H7A 119.233 no . . . S1a C8a H8A 110.130 no . . . C9a C8a H8A 110.129 no . . . C10a C8a H8A 110.134 no . . . S1 C8 H8 108.888 no . . . C9 C8 H8 108.895 no . . . C10 C8 H8 108.885 no . . . C8 C9 H9A 109.464 no . . . C8 C9 H9B 109.470 no . . . C8 C9 H9C 109.472 no . . . H9A C9 H9B 109.470 no . . . H9A C9 H9C 109.477 no . . . H9B C9 H9C 109.474 no . . . C8a C9a H9D 109.470 no . . . C8a C9a H9E 109.477 no . . . C8a C9a H9F 109.476 no . . . H9D C9a H9E 109.464 no . . . H9D C9a H9F 109.467 no . . . H9E C9a H9F 109.473 no . . . C8 C10 H10A 109.473 no . . . C8 C10 H10B 109.472 no . . . C8 C10 H10C 109.481 no . . . H10A C10 H10B 109.463 no . . . H10A C10 H10C 109.473 no . . . H10B C10 H10C 109.466 no . . . C8a C10a H10D 109.469 no . . . C8a C10a H10E 109.471 no . . . C8a C10a H10F 109.468 no . . . H10D C10a H10E 109.473 no . . . H10D C10a H10F 109.472 no . . . H10E C10a H10F 109.474 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 S1 Ag1 S1 C3 -48.8(4) no . . 2_675 2_675 S1 Ag1 S1 C8 -168.2(3) no . . 2_675 2_675 S1 Ag1 S1 C3 132.7(3) no 2_675 . . . S1 Ag1 S1 C8 13.3(4) no 2_675 . . . S1 Ag1 S1 C3 132.7(3) no . . 3_465 3_465 S1 Ag1 S1 C8 13.3(4) no . . 3_465 3_465 S1 Ag1 S1 C3 -48.8(4) no 3_465 . . . S1 Ag1 S1 C8 -168.2(3) no 3_465 . . . S1 Ag1 S1a C3a 55.8(4) no . . . . S1 Ag1 S1a C8a 158.9(4) no . . . . S1a Ag1 S1 C3 -50.4(3) no . . . . S1a Ag1 S1 C8 -169.8(3) no . . . . S1 Ag1 S1a C3a -121.9(5) no . . 2_675 2_675 S1 Ag1 S1a C8a -18.9(3) no . . 2_675 2_675 S1a Ag1 S1 C3 135.3(5) no 2_675 . . . S1a Ag1 S1 C8 15.9(3) no 2_675 . . . S1 Ag1 S1a C3a -131.8(6) no . . 3_465 3_465 S1 Ag1 S1a C8a -28.8(9) no . . 3_465 3_465 S1a Ag1 S1 C3 140.0(5) no 3_465 . . . S1a Ag1 S1 C8 20.6(8) no 3_465 . . . S1 Ag1 N1 C1 4.4(2) no . . . . S1 Ag1 N1 C1 124.4(2) no . . . 2_675 S1 Ag1 N1 C1 -115.6(2) no . . . 3_465 S1 Ag1 N1 C1a -87.0(2) no . . . . S1 Ag1 N1 C1a 33.0(2) no . . . 2_675 S1 Ag1 N1 C1a 153.0(2) no . . . 3_465 N1 Ag1 S1 C3 41.9(3) no . . . . N1 Ag1 S1 C8 -77.4(3) no . . . . S1 Ag1 S1 C3 -48.8(4) no 2_675 . 3_465 3_465 S1 Ag1 S1 C8 -168.2(3) no 2_675 . 3_465 3_465 S1 Ag1 S1 C3 132.7(3) no 3_465 . 2_675 2_675 S1 Ag1 S1 C8 13.3(4) no 3_465 . 2_675 2_675 S1 Ag1 S1a C3a -131.8(6) no 2_675 . . . S1 Ag1 S1a C8a -28.8(9) no 2_675 . . . S1a Ag1 S1 C3 140.0(5) no . . 2_675 2_675 S1a Ag1 S1 C8 20.6(8) no . . 2_675 2_675 S1 Ag1 S1a C3a 55.8(4) no 2_675 . 2_675 2_675 S1 Ag1 S1a C8a 158.9(4) no 2_675 . 2_675 2_675 S1a Ag1 S1 C3 -50.4(3) no 2_675 . 2_675 2_675 S1a Ag1 S1 C8 -169.8(3) no 2_675 . 2_675 2_675 S1 Ag1 S1a C3a -121.9(5) no 2_675 . 3_465 3_465 S1 Ag1 S1a C8a -18.9(3) no 2_675 . 3_465 3_465 S1a Ag1 S1 C3 135.3(5) no 3_465 . 2_675 2_675 S1a Ag1 S1 C8 15.9(3) no 3_465 . 2_675 2_675 S1 Ag1 N1 C1 -115.6(2) no 2_675 . . . S1 Ag1 N1 C1 4.4(2) no 2_675 . . 2_675 S1 Ag1 N1 C1 124.4(2) no 2_675 . . 3_465 S1 Ag1 N1 C1a 153.0(2) no 2_675 . . . S1 Ag1 N1 C1a -87.0(2) no 2_675 . . 2_675 S1 Ag1 N1 C1a 33.0(2) no 2_675 . . 3_465 N1 Ag1 S1 C3 41.9(3) no . . 2_675 2_675 N1 Ag1 S1 C8 -77.4(3) no . . 2_675 2_675 S1 Ag1 S1a C3a -121.9(5) no 3_465 . . . S1 Ag1 S1a C8a -18.9(3) no 3_465 . . . S1a Ag1 S1 C3 135.3(5) no . . 3_465 3_465 S1a Ag1 S1 C8 15.9(3) no . . 3_465 3_465 S1 Ag1 S1a C3a -131.8(6) no 3_465 . 2_675 2_675 S1 Ag1 S1a C8a -28.8(9) no 3_465 . 2_675 2_675 S1a Ag1 S1 C3 140.0(5) no 2_675 . 3_465 3_465 S1a Ag1 S1 C8 20.6(8) no 2_675 . 3_465 3_465 S1 Ag1 S1a C3a 55.8(4) no 3_465 . 3_465 3_465 S1 Ag1 S1a C8a 158.9(4) no 3_465 . 3_465 3_465 S1a Ag1 S1 C3 -50.4(3) no 3_465 . 3_465 3_465 S1a Ag1 S1 C8 -169.8(3) no 3_465 . 3_465 3_465 S1 Ag1 N1 C1 124.4(2) no 3_465 . . . S1 Ag1 N1 C1 -115.6(2) no 3_465 . . 2_675 S1 Ag1 N1 C1 4.4(2) no 3_465 . . 3_465 S1 Ag1 N1 C1a 33.0(2) no 3_465 . . . S1 Ag1 N1 C1a 153.0(2) no 3_465 . . 2_675 S1 Ag1 N1 C1a -87.0(2) no 3_465 . . 3_465 N1 Ag1 S1 C3 41.9(3) no . . 3_465 3_465 N1 Ag1 S1 C8 -77.4(3) no . . 3_465 3_465 S1a Ag1 S1a C3a -128.4(4) no . . 2_675 2_675 S1a Ag1 S1a C8a -25.3(5) no . . 2_675 2_675 S1a Ag1 S1a C3a 60.0(4) no 2_675 . . . S1a Ag1 S1a C8a 163.0(4) no 2_675 . . . S1a Ag1 S1a C3a 60.0(4) no . . 3_465 3_465 S1a Ag1 S1a C8a 163.0(4) no . . 3_465 3_465 S1a Ag1 S1a C3a -128.4(4) no 3_465 . . . S1a Ag1 S1a C8a -25.3(5) no 3_465 . . . S1a Ag1 N1 C1 84.9(2) no . . . . S1a Ag1 N1 C1 -155.1(2) no . . . 2_675 S1a Ag1 N1 C1 -35.1(2) no . . . 3_465 S1a Ag1 N1 C1a -6.5(2) no . . . . S1a Ag1 N1 C1a 113.5(2) no . . . 2_675 S1a Ag1 N1 C1a -126.5(2) no . . . 3_465 N1 Ag1 S1a C3a -34.2(4) no . . . . N1 Ag1 S1a C8a 68.8(4) no . . . . S1a Ag1 S1a C3a -128.4(4) no 2_675 . 3_465 3_465 S1a Ag1 S1a C8a -25.3(5) no 2_675 . 3_465 3_465 S1a Ag1 S1a C3a 60.0(4) no 3_465 . 2_675 2_675 S1a Ag1 S1a C8a 163.0(4) no 3_465 . 2_675 2_675 S1a Ag1 N1 C1 -35.1(2) no 2_675 . . . S1a Ag1 N1 C1 84.9(2) no 2_675 . . 2_675 S1a Ag1 N1 C1 -155.1(2) no 2_675 . . 3_465 S1a Ag1 N1 C1a -126.5(2) no 2_675 . . . S1a Ag1 N1 C1a -6.5(2) no 2_675 . . 2_675 S1a Ag1 N1 C1a 113.5(2) no 2_675 . . 3_465 N1 Ag1 S1a C3a -34.2(4) no . . 2_675 2_675 N1 Ag1 S1a C8a 68.8(4) no . . 2_675 2_675 S1a Ag1 N1 C1 -155.1(2) no 3_465 . . . S1a Ag1 N1 C1 -35.1(2) no 3_465 . . 2_675 S1a Ag1 N1 C1 84.9(2) no 3_465 . . 3_465 S1a Ag1 N1 C1a 113.5(2) no 3_465 . . . S1a Ag1 N1 C1a -126.5(2) no 3_465 . . 2_675 S1a Ag1 N1 C1a -6.5(2) no 3_465 . . 3_465 N1 Ag1 S1a C3a -34.2(4) no . . 3_465 3_465 N1 Ag1 S1a C8a 68.8(4) no . . 3_465 3_465 Ag1 S1 C3 C2 -53.6(8) no . . . . Ag1 S1 C3 C4 128.9(8) no . . . . Ag1 S1 C8 C9 -65.6(10) no . . . . Ag1 S1 C8 C10 167.3(6) no . . . . C3 S1 C8 C9 -177.6(9) no . . . . C3 S1 C8 C10 55.3(12) no . . . . C8 S1 C3 C2 63.2(12) no . . . . C8 S1 C3 C4 -114.3(10) no . . . . Ag1 S1a C3a C2a 39.9(9) no . . . . Ag1 S1a C3a C4a -131.4(6) no . . . . Ag1 S1a C8a C9a 57.8(11) no . . . . Ag1 S1a C8a C10a 173.7(8) no . . . . C3a S1a C8a C9a 164.7(11) no . . . . C3a S1a C8a C10a -79.4(12) no . . . . C8a S1a C3a C2a -83.3(11) no . . . . C8a S1a C3a C4a 105.4(10) no . . . . Ag1 N1 C1 C2 -63.2(12) no . . . . Ag1 N1 C1 C2 -63.2(12) no . . 2_675 2_675 Ag1 N1 C1 C2 -63.2(12) no . . 3_465 3_465 Ag1 N1 C1a C2a 59.9(12) no . . . . Ag1 N1 C1a C2a 59.9(12) no . . 2_675 2_675 Ag1 N1 C1a C2a 59.9(12) no . . 3_465 3_465 C1 N1 C1 C2 55.3(15) no . . 2_675 2_675 C1 N1 C1 C2 178.2(12) no 2_675 . . . C1 N1 C1 C2 178.2(12) no . . 3_465 3_465 C1 N1 C1 C2 55.3(15) no 3_465 . . . C1 N1 C1a C2a -47.7(13) no . . . . C1a N1 C1 C2 48.0(13) no . . . . C1 N1 C1a C2a 148(3) no . . 2_675 2_675 C1a N1 C1 C2 -166(3) no 2_675 . . . C1 N1 C1a C2a -159.9(11) no . . 3_465 3_465 C1a N1 C1 C2 155.5(11) no 3_465 . . . C1 N1 C1 C2 55.3(15) no 2_675 . 3_465 3_465 C1 N1 C1 C2 178.2(12) no 3_465 . 2_675 2_675 C1 N1 C1a C2a -159.9(11) no 2_675 . . . C1a N1 C1 C2 155.5(11) no . . 2_675 2_675 C1 N1 C1a C2a -47.7(13) no 2_675 . 2_675 2_675 C1a N1 C1 C2 48.0(13) no 2_675 . 2_675 2_675 C1 N1 C1a C2a 148(3) no 2_675 . 3_465 3_465 C1a N1 C1 C2 -166(3) no 3_465 . 2_675 2_675 C1 N1 C1a C2a 148(3) no 3_465 . . . C1a N1 C1 C2 -166(3) no . . 3_465 3_465 C1 N1 C1a C2a -159.9(11) no 3_465 . 2_675 2_675 C1a N1 C1 C2 155.5(11) no 2_675 . 3_465 3_465 C1 N1 C1a C2a -47.7(13) no 3_465 . 3_465 3_465 C1a N1 C1 C2 48.0(13) no 3_465 . 3_465 3_465 C1a N1 C1a C2a -177.3(12) no . . 2_675 2_675 C1a N1 C1a C2a -62.9(14) no 2_675 . . . C1a N1 C1a C2a -62.9(14) no . . 3_465 3_465 C1a N1 C1a C2a -177.3(12) no 3_465 . . . C1a N1 C1a C2a -177.3(12) no 2_675 . 3_465 3_465 C1a N1 C1a C2a -62.9(14) no 3_465 . 2_675 2_675 N1 C1 C2 C3 76.6(16) no . . . . N1 C1 C2 C7 -104.7(14) no . . . . N1 C1a C2a C3a -79.8(14) no . . . . N1 C1a C2a C7A 105.7(14) no . . . . C1 C2 C3 S1 1.2(17) no . . . . C1 C2 C3 C4 178.7(10) no . . . . C1 C2 C7 C6 -178.8(11) no . . . . C3 C2 C7 C6 0.0(19) no . . . . C7 C2 C3 S1 -177.5(10) no . . . . C7 C2 C3 C4 -0.0(17) no . . . . C1a C2a C3a S1a 14.9(17) no . . . . C1a C2a C3a C4a -174.8(10) no . . . . C1a C2a C7A C6A 174.9(10) no . . . . C3a C2a C7A C6A -0.1(18) no . . . . C7A C2a C3a S1a -170.3(9) no . . . . C7A C2a C3a C4a 0.0(16) no . . . . S1 C3 C4 C5 177.5(7) no . . . . C2 C3 C4 C5 0.1(15) no . . . . S1a C3a C4a C5A 171.7(7) no . . . . C2a C3a C4a C5A -0.0(17) no . . . . C3 C4 C5 C6 -0.1(15) no . . . . C3a C4a C5A C6A 0.0(16) no . . . . C4 C5 C6 C7 0.1(16) no . . . . C4a C5A C6A C7A -0.1(18) no . . . . C5 C6 C7 C2 -0(2) no . . . . C5A C6A C7A C2a 0(2) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Ag1 C2a 3.588(16) no . . Ag1 C2a 3.588(16) no . 2_675 Ag1 C2a 3.588(16) no . 3_465 Ag1 C3 3.411(16) no . 2_675 Ag1 C3 3.411(16) no . 3_465 Ag1 C3a 3.359(16) no . 2_675 Ag1 C3a 3.359(16) no . 3_465 S1 C1 3.15(2) no . . S1a C1a 3.31(2) no . . N1 C2 2.55(2) no . 2_675 N1 C2 2.55(2) no . 3_465 N1 C2a 2.500(19) no . 2_675 N1 C2a 2.500(19) no . 3_465 N1 C3 3.349(17) no . . N1 C3 3.349(17) no . 2_675 N1 C3 3.349(17) no . 3_465 N1 C3a 3.278(16) no . . N1 C3a 3.278(16) no . 2_675 N1 C3a 3.278(16) no . 3_465 N1 C7 3.46(2) no . . N1 C7 3.46(2) no . 2_675 N1 C7 3.46(2) no . 3_465 N1 C7A 3.47(2) no . . N1 C7A 3.47(2) no . 2_675 N1 C7A 3.47(2) no . 3_465 C1 C2 2.99(3) no . 2_675 C1 C7 3.40(3) no . 2_675 C1 C8 3.51(2) no . . C1a C2a 2.91(2) no . 3_465 C1a C7A 3.34(3) no . 3_465 C1a C8a 3.55(2) no . . C2 C5 2.78(3) no . . C2a C5A 2.80(3) no . . C2a C8a 3.41(2) no . . C3 C6 2.760(19) no . . C3 C10 3.292(17) no . . C3a C6A 2.72(2) no . . C3a C10a 3.285(17) no . . C4 C7 2.714(18) no . . C4a C7A 2.727(19) no . . C4a C8a 3.44(3) no . . C4a C10a 3.55(2) no . . Ag1 O1 3.294(8) no . . Ag1 O1 3.294(8) no . 2_675 Ag1 O1 3.294(8) no . 3_465 S1 O1 3.402(13) no . . S1a O1 3.217(12) no . 3_465 O1 Ag1 3.294(8) no . . O1 S1 3.402(13) no . . O1 S1a 3.217(12) no . 2_675 O1 C5 3.472(16) no . 6_464 O1 C6 3.34(2) no . 6_464 O1 C6A 3.37(2) no . 6_464 O1 C9 3.490(17) no . . O1 C10 3.54(2) no . 9_464 O1 C10a 3.26(3) no . 7_554 O2 N1 3.577(8) no . 1_554 O2 C1 3.417(19) no . 1_554 O2 C1 3.417(19) no . 2_674 O2 C1 3.417(19) no . 3_464 O2 C1a 3.32(2) no . 1_554 O2 C1a 3.32(2) no . 2_674 O2 C1a 3.32(2) no . 3_464 N1 O2 3.577(8) no . 1_556 C1 O2 3.417(19) no . 1_556 C1a O2 3.32(2) no . 1_556 C5 O1 3.472(16) no . 8_665 C6 O1 3.34(2) no . 8_665 C6A O1 3.37(2) no . 8_665 C9 O1 3.490(17) no . . C9 C10 3.49(3) no . 9_464 C10 O1 3.54(2) no . 5_675 C10 C9 3.49(3) no . 5_675 C10a O1 3.26(3) no . 4_445 Ag1 H1A 3.2696 no . . Ag1 H1A 3.2696 no . 2_675 Ag1 H1A 3.2696 no . 3_465 Ag1 H1C 3.3936 no . . Ag1 H1C 3.3936 no . 2_675 Ag1 H1C 3.3936 no . 3_465 Ag1 H9A 3.4967 no . . Ag1 H9A 3.4967 no . 2_675 Ag1 H9A 3.4967 no . 3_465 Ag1 H9D 3.4213 no . . Ag1 H9D 3.4213 no . 2_675 Ag1 H9D 3.4213 no . 3_465 S1 H4 2.9064 no . . S1 H1A 2.8477 no . . S1 H9A 3.0767 no . . S1 H9A 3.2292 no . 3_465 S1 H9B 2.7415 no . . S1 H10A 2.8973 no . . S1 H10B 3.5868 no . . S1 H10C 2.6904 no . . S1a H1C 3.0910 no . . S1a H4A 2.6145 no . . S1a H9D 2.8085 no . . S1a H9D 3.3050 no . 2_675 S1a H9E 3.5264 no . . S1a H9F 2.7467 no . . S1a H10D 3.1358 no . . S1a H10E 2.7908 no . . S1a H10F 3.5956 no . . N1 H7 3.5057 no . . N1 H7 3.5057 no . 2_675 N1 H7 3.5057 no . 3_465 N1 H7A 3.5652 no . . N1 H7A 3.5652 no . 2_675 N1 H7A 3.5652 no . 3_465 N1 H1A 2.0348 no . 2_675 N1 H1A 2.0348 no . 3_465 N1 H1B 2.0344 no . 2_675 N1 H1B 2.0344 no . 3_465 N1 H1C 2.0494 no . 2_675 N1 H1C 2.0494 no . 3_465 N1 H1D 2.0491 no . 2_675 N1 H1D 2.0491 no . 3_465 C1 H7 2.5610 no . . C1 H7 3.3097 no . 2_675 C1 H1A 3.3050 no . 2_675 C1 H1A 2.6362 no . 3_465 C1 H1B 2.6916 no . 2_675 C1 H1B 2.6094 no . 3_465 C1 H8 2.9224 no . . C1a H7A 2.6752 no . . C1a H7A 3.2150 no . 3_465 C1a H1C 2.6011 no . 2_675 C1a H1C 3.2736 no . 3_465 C1a H1D 2.5585 no . 2_675 C1a H1D 2.5748 no . 3_465 C1a H8A 2.8895 no . . C2 H4 3.2552 no . . C2 H6 3.2482 no . . C2 H1A 2.6276 no . 3_465 C2 H1B 3.1854 no . 3_465 C2 H8 3.3881 no . . C2 H8 3.3644 no . 3_465 C2 H10A 3.3556 no . . C2a H6A 3.2728 no . . C2a H1C 2.5406 no . 2_675 C2a H1D 3.1788 no . 2_675 C2a H4A 3.2605 no . . C2a H8A 2.9923 no . . C3 H5 3.2588 no . . C3 H7 3.2316 no . . C3 H1A 2.7220 no . . C3 H1A 3.3438 no . 3_465 C3 H1B 3.3125 no . . C3 H8 3.2748 no . . C3 H8 3.3288 no . 3_465 C3 H9A 2.9932 no . 3_465 C3 H10A 2.9148 no . . C3 H10C 3.3368 no . . C3a H5A 3.2311 no . . C3a H7A 3.2181 no . . C3a H1C 2.7066 no . . C3a H1C 3.3826 no . 2_675 C3a H1D 3.3112 no . . C3a H8A 2.6264 no . . C3a H9D 3.0634 no . 2_675 C3a H10D 3.0705 no . . C3a H10E 3.4973 no . . C4 H6 3.2241 no . . C4 H8 3.5466 no . 3_465 C4 H9A 2.9101 no . 3_465 C4 H10A 3.4563 no . . C4a H6A 3.2096 no . . C4a H9D 2.9812 no . 2_675 C4a H10D 3.1597 no . . C4a H10E 3.5041 no . . C5 H7 3.2140 no . . C5A H7A 3.2341 no . . C5A H9D 3.5212 no . 2_675 C6 H4 3.2189 no . . C6A H4A 3.2103 no . . C7 H5 3.2232 no . . C7 H1A 3.1350 no . . C7 H1A 2.9339 no . 3_465 C7 H1B 2.4637 no . . C7 H1B 3.2737 no . 3_465 C7 H8 3.5997 no . 3_465 C7A H5A 3.2439 no . . C7A H1C 3.2173 no . . C7A H1C 2.7743 no . 2_675 C7A H1D 2.5791 no . . C7A H1D 3.3249 no . 2_675 C8a H1C 2.8814 no . . C8a H4A 3.4594 no . . C8 H1A 2.7107 no . . C9 H10A 3.4742 no . . C9 H10B 2.8420 no . . C9 H10C 2.9688 no . . C9a H10D 3.2622 no . . C9a H10E 2.7578 no . . C9a H10F 2.4526 no . . C10 H1A 3.5112 no . . C10 H9A 3.4717 no . . C10 H9B 3.0027 no . . C10 H9C 2.8039 no . . C10a H4A 3.3251 no . . C10a H9D 3.2851 no . . C10a H9E 2.5504 no . . C10a H9F 2.6388 no . . H4 H5 2.3159 no . . H4 H9A 2.7868 no . 3_465 H4 H10C 3.4689 no . . H5 H6 2.3265 no . . H6 H7 2.2955 no . . H7 H1A 3.3348 no . . H7 H1A 3.0317 no . 3_465 H7 H1B 2.2174 no . . H7 H1B 2.9076 no . 3_465 H5A H6A 2.3193 no . . H5A H4A 2.3167 no . . H6A H7A 2.3121 no . . H7A H1C 3.4584 no . . H7A H1C 2.7943 no . 2_675 H7A H1D 2.3810 no . . H7A H1D 2.9262 no . 2_675 H1A H1A 3.5195 no . 2_675 H1A H1A 3.5195 no . 3_465 H1A H1B 2.9986 no . 2_675 H1A H1B 3.5186 no . 3_465 H1A H8 1.9941 no . . H1A H10A 3.1759 no . . H1B H1B 2.4598 no . 2_675 H1B H1B 2.4598 no . 3_465 H1B H8 3.5487 no . . H1C H1C 3.5206 no . 2_675 H1C H1C 3.5206 no . 3_465 H1C H1D 3.4576 no . 2_675 H1C H1D 2.8723 no . 3_465 H1C H8A 2.1044 no . . H1C H9D 3.4543 no . . H1D H1D 2.3278 no . 2_675 H1D H1D 2.3278 no . 3_465 H1D H8A 3.5672 no . . H4A H9D 3.0967 no . 2_675 H4A H10D 3.0629 no . . H4A H10E 3.0290 no . . H8 H9A 2.2673 no . . H8 H9B 2.8526 no . . H8 H9C 2.5026 no . . H8 H10A 2.3186 no . . H8 H10B 2.4949 no . . H8 H10C 2.8841 no . . H8A H9D 2.3599 no . . H8A H9E 2.4071 no . . H8A H9F 2.8769 no . . H8A H10D 2.2934 no . . H8A H10E 2.8643 no . . H8A H10F 2.4922 no . . H9B H10B 3.2693 no . . H9B H10C 2.9709 no . . H9C H10B 2.6183 no . . H9C H10C 3.1581 no . . H9D H10F 3.3711 no . . H9E H10D 3.3646 no . . H9E H10E 3.0291 no . . H9E H10F 2.1971 no . . H9F H10D 3.5779 no . . H9F H10E 2.6171 no . . H9F H10F 2.7098 no . . Cl1 H5 3.3948 no . 4_454 Cl1 H5 3.3948 no . 5_564 Cl1 H5 3.3948 no . 6_464 Cl1 H10B 3.4555 no . 7_444 Cl1 H10B 3.4555 no . 8_664 Cl1 H10B 3.4555 no . 9_464 Cl1 H10F 3.2774 no . 7_554 Cl1 H10F 3.2774 no . 8_564 Cl1 H10F 3.2774 no . 9_454 S1 H10A 3.2574 no . 8_664 S1a H10D 3.3299 no . 9_454 O1 H5 2.9384 no . 6_464 O1 H6 2.6657 no . 6_464 O1 H5A 3.2621 no . 6_464 O1 H6A 2.6212 no . 6_464 O1 H9A 3.4070 no . . O1 H9B 2.7725 no . . O1 H10B 3.2830 no . 8_664 O1 H10B 2.6548 no . 9_464 O1 H10C 3.5391 no . 8_664 O1 H9F 3.2343 no . 2_675 O1 H10D 2.9391 no . 7_554 O1 H10E 3.4685 no . 7_554 O1 H10F 2.8815 no . 7_554 O1 H10F 2.9591 no . 9_454 O2 H5 2.9646 no . 4_454 O2 H5 2.9646 no . 5_564 O2 H5 2.9646 no . 6_464 O2 H7 3.3075 no . 1_554 O2 H7 3.3075 no . 2_674 O2 H7 3.3075 no . 3_464 O2 H5A 3.1148 no . 4_454 O2 H5A 3.1148 no . 5_564 O2 H5A 3.1148 no . 6_464 O2 H7A 3.4755 no . 1_554 O2 H7A 3.4755 no . 2_674 O2 H7A 3.4755 no . 3_464 O2 H1B 2.5523 no . 1_554 O2 H1B 2.5523 no . 2_674 O2 H1B 2.5523 no . 3_464 O2 H1D 2.4350 no . 1_554 O2 H1D 2.4350 no . 2_674 O2 H1D 2.4350 no . 3_464 O2 H10F 3.5905 no . 7_554 O2 H10F 3.5905 no . 8_564 O2 H10F 3.5905 no . 9_454 C1 H4 3.1234 no . 6_465 C1 H5 3.2035 no . 6_465 C1a H5A 2.8683 no . 5_565 C1a H4A 3.4216 no . 5_565 C2 H4 2.9359 no . 6_465 C2a H5A 3.2669 no . 5_565 C2a H4A 2.9885 no . 5_565 C3 H4 3.5370 no . 6_465 C3a H4A 3.3383 no . 5_565 C4 H7 3.5885 no . 8_664 C4 H1B 3.4199 no . 8_664 C4 H10A 3.3370 no . 8_664 C4a H10E 3.4894 no . 5_565 C5 H7 3.5002 no . 8_664 C5 H1B 3.1441 no . 8_664 C5 H9C 3.3609 no . 4_445 C5 H10C 3.3366 no . 6_465 C5A H7A 3.4796 no . 9_454 C5A H1C 3.5701 no . 9_454 C5A H1D 3.0666 no . 9_454 C5A H10E 2.9600 no . 5_565 C6 H9B 2.8237 no . 8_665 C6 H9C 3.0818 no . 4_445 C6 H10C 3.4307 no . 6_465 C6A H4A 3.4974 no . 5_565 C6A H9E 3.1176 no . 4_555 C6A H9F 3.2612 no . 9_455 C6A H10D 3.3787 no . 5_565 C6A H10E 3.2822 no . 5_565 C7 H4 3.0601 no . 6_465 C7 H5 3.5469 no . 6_465 C7 H9B 3.4670 no . 8_665 C7A H5A 3.2220 no . 5_565 C7A H4A 3.0665 no . 5_565 C7A H9F 3.5698 no . 9_455 C7A H10E 3.3628 no . 9_455 C8 H9A 3.5559 no . 5_675 C9 H6 2.8667 no . 6_464 C9 H8 3.3681 no . 9_464 C9 H10A 3.4170 no . 9_464 C9 H10B 2.8884 no . 9_464 C9a H6A 3.4396 no . 5_564 C9a H8A 3.5935 no . 8_564 C10 H4 3.4510 no . 6_465 C10 H9A 2.9517 no . 5_675 C10 H9B 3.3296 no . 5_675 C10a H7A 3.3710 no . 5_564 H4 C1 3.1234 no . 8_664 H4 C2 2.9359 no . 8_664 H4 C3 3.5370 no . 8_664 H4 C7 3.0601 no . 8_664 H4 C10 3.4510 no . 8_664 H4 H7 3.1942 no . 8_664 H4 H1A 2.8929 no . 8_664 H4 H1B 2.9397 no . 8_664 H4 H8 3.4722 no . 8_664 H4 H10A 2.5460 no . 8_664 H5 Cl1 3.3948 no . 7_545 H5 O1 2.9384 no . 8_665 H5 O2 2.9646 no . 7_545 H5 C1 3.2035 no . 8_664 H5 C7 3.5469 no . 8_664 H5 H7 3.0366 no . 8_664 H5 H7 3.3268 no . 9_454 H5 H1A 3.2889 no . 8_664 H5 H1B 2.3794 no . 8_664 H5 H9C 3.4533 no . 4_445 H5 H10C 3.3570 no . 6_465 H6 O1 2.6657 no . 8_665 H6 C9 2.8667 no . 8_665 H6 H9A 3.4317 no . 8_665 H6 H9B 1.9165 no . 8_665 H6 H9C 2.9781 no . 4_445 H6 H9C 3.1621 no . 8_665 H6 H10B 3.0209 no . 4_445 H6 H10C 3.5117 no . 6_465 H7 O2 3.3075 no . 1_556 H7 C4 3.5885 no . 6_465 H7 C5 3.5002 no . 6_465 H7 H4 3.1942 no . 6_465 H7 H5 3.3268 no . 5_565 H7 H5 3.0366 no . 6_465 H7 H9B 3.2258 no . 8_665 H7 H10C 3.1705 no . 8_665 H5A O1 3.2621 no . 8_665 H5A O2 3.1148 no . 7_545 H5A C1a 2.8683 no . 9_454 H5A C2a 3.2669 no . 9_454 H5A C7A 3.2220 no . 9_454 H5A H7A 3.5051 no . 8_664 H5A H7A 2.8917 no . 9_454 H5A H1C 2.9294 no . 9_454 H5A H1D 2.1741 no . 9_454 H5A H10E 2.9149 no . 5_565 H6A O1 2.6212 no . 8_665 H6A C9a 3.4396 no . 9_455 H6A H9E 2.7551 no . 4_555 H6A H9F 2.4668 no . 9_455 H6A H10D 3.2124 no . 5_565 H6A H10E 3.4467 no . 5_565 H6A H10E 3.4346 no . 9_455 H6A H10F 3.0453 no . 4_555 H7A O2 3.4755 no . 1_556 H7A C5A 3.4796 no . 5_565 H7A C10a 3.3710 no . 9_455 H7A H5A 2.8917 no . 5_565 H7A H5A 3.5051 no . 6_465 H7A H4A 3.3670 no . 5_565 H7A H9F 3.0970 no . 9_455 H7A H10E 2.7030 no . 9_455 H7A H10F 3.1930 no . 9_455 H1A H4 2.8929 no . 6_465 H1A H5 3.2889 no . 6_465 H1B O2 2.5523 no . 1_556 H1B C4 3.4199 no . 6_465 H1B C5 3.1441 no . 6_465 H1B H4 2.9397 no . 6_465 H1B H5 2.3794 no . 6_465 H1C C5A 3.5701 no . 5_565 H1C H5A 2.9294 no . 5_565 H1C H4A 3.2293 no . 5_565 H1D O2 2.4350 no . 1_556 H1D C5A 3.0666 no . 5_565 H1D H5A 2.1741 no . 5_565 H1D H4A 3.3725 no . 5_565 H4A C1a 3.4216 no . 9_454 H4A C2a 2.9885 no . 9_454 H4A C3a 3.3383 no . 9_454 H4A C6A 3.4974 no . 9_454 H4A C7A 3.0665 no . 9_454 H4A H7A 3.3670 no . 9_454 H4A H1C 3.2293 no . 9_454 H4A H1D 3.3725 no . 9_454 H4A H8A 3.1358 no . 9_454 H4A H10D 3.0882 no . 9_454 H8 C9 3.3681 no . 5_675 H8 H4 3.4722 no . 6_465 H8 H9A 3.1365 no . 5_675 H8 H9B 3.4959 no . 5_675 H8 H9C 2.9400 no . 5_675 H8A C9a 3.5935 no . 6_355 H8A H4A 3.1358 no . 5_565 H8A H9D 3.2776 no . 6_355 H8A H9E 3.4750 no . 6_355 H8A H9F 3.4368 no . 6_355 H9A O1 3.4070 no . . H9A C8 3.5559 no . 9_464 H9A C10 2.9517 no . 9_464 H9A H6 3.4317 no . 6_464 H9A H8 3.1365 no . 9_464 H9A H10A 2.6655 no . 9_464 H9A H10B 2.5010 no . 9_464 H9B O1 2.7725 no . . H9B C6 2.8237 no . 6_464 H9B C7 3.4670 no . 6_464 H9B C10 3.3296 no . 9_464 H9B H6 1.9165 no . 6_464 H9B H7 3.2258 no . 6_464 H9B H8 3.4959 no . 9_464 H9B H9C 3.5370 no . 9_464 H9B H10A 3.5063 no . 9_464 H9B H10B 2.5336 no . 9_464 H9C C5 3.3609 no . 7_554 H9C C6 3.0818 no . 7_554 H9C H5 3.4533 no . 7_554 H9C H6 3.1621 no . 6_464 H9C H6 2.9781 no . 7_554 H9C H8 2.9400 no . 9_464 H9C H9B 3.5370 no . 5_675 H9C H10B 3.2142 no . 9_464 H10A S1 3.2574 no . 6_465 H10A C4 3.3370 no . 6_465 H10A C9 3.4170 no . 5_675 H10A H4 2.5460 no . 6_465 H10A H9A 2.6655 no . 5_675 H10A H9B 3.5063 no . 5_675 H10B Cl1 3.4555 no . 4_555 H10B O1 2.6548 no . 5_675 H10B O1 3.2830 no . 6_465 H10B C9 2.8884 no . 5_675 H10B H6 3.0209 no . 7_554 H10B H9A 2.5010 no . 5_675 H10B H9B 2.5336 no . 5_675 H10B H9C 3.2142 no . 5_675 H10C O1 3.5391 no . 6_465 H10C C5 3.3366 no . 8_664 H10C C6 3.4307 no . 8_664 H10C H5 3.3570 no . 8_664 H10C H6 3.5117 no . 8_664 H10C H7 3.1705 no . 6_464 H9D H8A 3.2776 no . 8_564 H9D H10F 3.5614 no . 8_564 H9E C6A 3.1176 no . 7_444 H9E H6A 2.7551 no . 7_444 H9E H8A 3.4750 no . 8_564 H9E H9F 3.1329 no . 6_355 H9F O1 3.2343 no . 3_465 H9F C6A 3.2612 no . 5_564 H9F C7A 3.5698 no . 5_564 H9F H6A 2.4668 no . 5_564 H9F H7A 3.0970 no . 5_564 H9F H8A 3.4368 no . 8_564 H9F H9E 3.1329 no . 8_564 H9F H10F 3.1913 no . 8_564 H10D S1a 3.3299 no . 5_565 H10D O1 2.9391 no . 4_445 H10D C6A 3.3787 no . 9_454 H10D H6A 3.2124 no . 9_454 H10D H4A 3.0882 no . 5_565 H10E O1 3.4685 no . 4_445 H10E C4a 3.4894 no . 9_454 H10E C5A 2.9600 no . 9_454 H10E C6A 3.2822 no . 9_454 H10E C7A 3.3628 no . 5_564 H10E H5A 2.9149 no . 9_454 H10E H6A 3.4346 no . 5_564 H10E H6A 3.4467 no . 9_454 H10E H7A 2.7030 no . 5_564 H10F Cl1 3.2774 no . 4_445 H10F O1 2.8815 no . 4_445 H10F O1 2.9591 no . 5_565 H10F O2 3.5905 no . 4_445 H10F H6A 3.0453 no . 7_444 H10F H7A 3.1930 no . 5_564 H10F H9D 3.5614 no . 6_355 H10F H9F 3.1913 no . 6_355 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 936707'