# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2158 data_General _audit_creation_date 'Tue Feb 29 13:48:12 2000' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #------------------------------------------------------------------------------ # SUBMISSION DETAILS _publ_contact_author_name ' ENTER NAME' _publ_contact_author_address ; ENTER ADDRESS ; _publ_contact_author_email ' ENTER EMAIL ADDRESS ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #------------------------------------------------------------------------------ # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; #------------------------------------------------------------------------------ # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1999). teXsan. Single Crystal Structure Analysis Software. Version 1.10. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #------------------------------------------------------------------------------ data_AgPF6-hphb(2-butanone) #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C42 H30 Ag2 F12 P2 S6 ' _chemical_formula_moiety '?' _chemical_formula_weight 1232.72 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'I 21 21 21 ' _symmetry_Int_Tables_number 24 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z 1/2+x,1/2+y,1/2+z -x,1/2-y,z x,-y,1/2-z 1/2-x,y,-z _cell_length_a 19.086(8) _cell_length_b 19.060(1) _cell_length_c 25.9042(7) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 9423(3) _cell_formula_units_Z 8 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_measurement_temperature 200.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'block' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.738 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 1.241 _exptl_absorpt_correction_type none #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Quantum CCD/Rigaku AFC7' _diffrn_measurement_method \w _diffrn_reflns_number 5721 _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_theta_max 27.50 _diffrn_measured_fraction_theta_max 0.9690 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.9690 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 32 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). 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 5687 _reflns_number_gt 4867 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0451 _refine_ls_wR_factor_ref 0.1190 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 5648 _refine_ls_number_parameters 581 _refine_ls_goodness_of_fit_ref 1.484 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.06000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0011 _refine_diff_density_max 0.94 _refine_diff_density_min -0.86 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Ag' 'Ag' -0.897 1.101 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag(1) Ag 0.60262(3) 0.38474(3) 0.38379(2) 0.0451(2) Uani 1.00 d . . . Ag(2) Ag 0.63477(3) 0.14741(3) 0.36625(2) 0.0453(2) Uani 1.00 d . . . S(1) S 0.70342(9) 0.41530(9) 0.44736(6) 0.0334(4) Uani 1.00 d . . . S(2) S 0.67671(8) 0.27078(9) 0.38979(6) 0.0311(4) Uani 1.00 d . . . S(3) S 0.69986(9) 0.12554(9) 0.45319(6) 0.0340(4) Uani 1.00 d . . . S(4) S 0.66531(8) 0.04644(9) 0.30260(6) 0.0336(4) Uani 1.00 d . . . S(5) S 0.52077(8) 0.07321(9) 0.36030(6) 0.0319(4) Uani 1.00 d . . . S(6) S 0.62450(8) 0.44987(9) 0.29680(6) 0.0335(4) Uani 1.00 d . . . P(1) P 0.0160(2) 0.0000 0.2500 0.066(1) Uani 1.00 d S . . P(2) P 0.5000 0.2500 0.4887(3) 0.095(2) Uani 1.00 d S . . P(3) P 0.7500 0.2340(2) 1.0000 0.068(1) Uani 1.00 d S . . P(4) P 0.5000 0.2500 0.2614(3) 0.092(2) Uani 1.00 d S . . F(1) F -0.0674(4) 0.0000 0.2500 0.093(3) Uani 1.00 d S . . F(2) F 0.0153(5) 0.0581(5) 0.2937(4) 0.125(4) Uani 1.00 d . . . F(3) F 0.0146(6) 0.0625(7) 0.2085(5) 0.140(4) Uani 1.00 d . . . F(4) F 0.0997(5) 0.0000 0.2500 0.118(4) Uani 1.00 d S . . F(5) F 0.493(1) 0.3030(10) 0.5348(7) 0.201(7) Uani 1.00 d . . . F(6) F 0.517(2) 0.3050(10) 0.4534(7) 0.255(10) Uani 1.00 d . . . F(7) F 0.5752(8) 0.249(1) 0.497(1) 0.29(1) Uani 1.00 d . . . F(8) F 0.7500 0.1503(5) 1.0000 0.127(5) Uani 1.00 d S . . F(9) F 0.6928(5) 0.2353(5) 1.0439(4) 0.121(3) Uani 1.00 d . . . F(10) F 0.8109(6) 0.2348(6) 1.0419(5) 0.139(4) Uani 1.00 d . . . F(11) F 0.7500 0.3175(5) 1.0000 0.095(4) Uani 1.00 d S . . F(12) F 0.500(1) 0.1748(7) 0.255(1) 0.252(9) Uani 1.00 d . . . F(13) F 0.5571(9) 0.235(2) 0.2947(7) 0.249(9) Uani 1.00 d . . . F(14) F 0.5533(10) 0.257(1) 0.2150(7) 0.210(7) Uani 1.00 d . . . C(1) C 0.7310(3) 0.3353(3) 0.4765(2) 0.026(1) Uani 1.00 d . . . C(2) C 0.7157(3) 0.2710(3) 0.4524(2) 0.026(1) Uani 1.00 d . . . C(3) C 0.7325(3) 0.2071(3) 0.4758(2) 0.027(1) Uani 1.00 d . . . C(4) C 0.6566(4) 0.4604(4) 0.4969(3) 0.036(2) Uani 1.00 d . . . C(5) C 0.6610(4) 0.5336(4) 0.4965(4) 0.049(2) Uani 1.00 d . . . C(6) C 0.6213(5) 0.5698(5) 0.5311(5) 0.064(3) Uani 1.00 d . . . C(7) C 0.5822(5) 0.5382(6) 0.5667(5) 0.071(3) Uani 1.00 d . . . C(8) C 0.5756(5) 0.4649(7) 0.5680(4) 0.069(3) Uani 1.00 d . . . C(9) C 0.6148(4) 0.4263(5) 0.5317(3) 0.049(2) Uani 1.00 d . . . C(10) C 0.7481(4) 0.2956(4) 0.3484(3) 0.041(2) Uani 1.00 d . . . C(11) C 0.8136(5) 0.3114(7) 0.3657(4) 0.074(3) Uani 1.00 d . . . C(12) C 0.8631(7) 0.3333(10) 0.3282(6) 0.116(6) Uani 1.00 d . . . C(13) C 0.8433(9) 0.3353(7) 0.2770(5) 0.092(4) Uani 1.00 d . . . C(14) C 0.7797(8) 0.3174(6) 0.2613(4) 0.080(4) Uani 1.00 d . . . C(15) C 0.7292(6) 0.2966(5) 0.2959(3) 0.054(2) Uani 1.00 d . . . C(16) C 0.7729(4) 0.0815(4) 0.4262(3) 0.044(2) Uani 1.00 d . . . C(17) C 0.8274(5) 0.1150(6) 0.4016(4) 0.058(3) Uani 1.00 d . . . C(18) C 0.8802(6) 0.0752(9) 0.3781(4) 0.087(4) Uani 1.00 d . . . C(19) C 0.8744(7) 0.0021(9) 0.3784(5) 0.092(4) Uani 1.00 d . . . C(20) C 0.8205(8) -0.0297(6) 0.4030(5) 0.087(4) Uani 1.00 d . . . C(21) C 0.7685(5) 0.0086(5) 0.4267(4) 0.062(3) Uani 1.00 d . . . C(22) C 0.5850(3) 0.0187(3) 0.2737(2) 0.026(1) Uani 1.00 d . . . C(23) C 0.5214(3) 0.0345(3) 0.2972(2) 0.026(1) Uani 1.00 d . . . C(24) C 0.7107(3) 0.0939(4) 0.2533(3) 0.036(2) Uani 1.00 d . . . C(25) C 0.7833(4) 0.0893(5) 0.2533(4) 0.050(2) Uani 1.00 d . . . C(26) C 0.8196(5) 0.1280(5) 0.2184(4) 0.060(3) Uani 1.00 d . . . C(27) C 0.7889(6) 0.1677(5) 0.1841(5) 0.069(3) Uani 1.00 d . . . C(28) C 0.7148(6) 0.1745(5) 0.1829(4) 0.066(3) Uani 1.00 d . . . C(29) C 0.6762(5) 0.1358(4) 0.2185(3) 0.049(2) Uani 1.00 d . . . C(30) C 0.5455(4) 0.0023(4) 0.4018(3) 0.040(2) Uani 1.00 d . . . C(31) C 0.5470(5) 0.0207(6) 0.4540(3) 0.053(2) Uani 1.00 d . . . C(32) C 0.5682(6) -0.0311(9) 0.4881(4) 0.081(4) Uani 1.00 d . . . C(33) C 0.5846(8) -0.0945(9) 0.4730(5) 0.092(4) Uani 1.00 d . . . C(34) C 0.5821(9) -0.1118(7) 0.4198(6) 0.108(5) Uani 1.00 d . . . C(35) C 0.5607(7) -0.0639(5) 0.3845(4) 0.074(3) Uani 1.00 d . . . C(36) C 0.5432(3) 0.4827(3) 0.2745(2) 0.025(1) Uani 1.00 d . . . C(37) C 0.6685(4) 0.5223(4) 0.3232(3) 0.044(2) Uani 1.00 d . . . C(38) C 0.7411(5) 0.5192(6) 0.3239(4) 0.063(3) Uani 1.00 d . . . C(39) C 0.7807(6) 0.5706(8) 0.3474(5) 0.089(4) Uani 1.00 d . . . C(40) C 0.7482(8) 0.6249(8) 0.3715(4) 0.086(4) Uani 1.00 d . . . C(41) C 0.6761(8) 0.6296(6) 0.3728(5) 0.087(4) Uani 1.00 d . . . C(42) C 0.6352(5) 0.5771(5) 0.3481(4) 0.061(3) Uani 1.00 d . . . H(1) H 0.6913 0.5574 0.4727 0.0591 Uiso 1.00 calc . . . H(2) H 0.6216 0.6198 0.5295 0.0766 Uiso 1.00 calc . . . H(3) H 0.5577 0.5659 0.5913 0.0845 Uiso 1.00 calc . . . H(4) H 0.5461 0.4414 0.5925 0.0827 Uiso 1.00 calc . . . H(5) H 0.6109 0.3764 0.5310 0.0578 Uiso 1.00 calc . . . H(6) H 0.8262 0.3069 0.4021 0.0913 Uiso 1.00 calc . . . H(7) H 0.9090 0.3466 0.3380 0.1380 Uiso 1.00 calc . . . H(8) H 0.8765 0.3498 0.2519 0.1062 Uiso 1.00 calc . . . H(9) H 0.7680 0.3199 0.2253 0.0979 Uiso 1.00 calc . . . H(10) H 0.6835 0.2835 0.2849 0.0677 Uiso 1.00 calc . . . H(11) H 0.8289 0.1656 0.4014 0.0691 Uiso 1.00 calc . . . H(12) H 0.9199 0.0993 0.3612 0.1100 Uiso 1.00 calc . . . H(13) H 0.9105 -0.0246 0.3609 0.1068 Uiso 1.00 calc . . . H(14) H 0.8191 -0.0799 0.4040 0.1107 Uiso 1.00 calc . . . H(15) H 0.7290 -0.0147 0.4434 0.0753 Uiso 1.00 calc . . . H(16) H 0.8072 0.0588 0.2771 0.0613 Uiso 1.00 calc . . . H(17) H 0.8692 0.1271 0.2190 0.0707 Uiso 1.00 calc . . . H(18) H 0.8169 0.1925 0.1601 0.0808 Uiso 1.00 calc . . . H(19) H 0.6916 0.2042 0.1583 0.0804 Uiso 1.00 calc . . . H(20) H 0.6262 0.1386 0.2188 0.0586 Uiso 1.00 calc . . . H(21) H 0.5336 0.0666 0.4654 0.0659 Uiso 1.00 calc . . . H(22) H 0.5723 -0.0192 0.5241 0.0977 Uiso 1.00 calc . . . H(23) H 0.5978 -0.1289 0.4978 0.1067 Uiso 1.00 calc . . . H(24) H 0.5943 -0.1579 0.4085 0.1271 Uiso 1.00 calc . . . H(25) H 0.5555 -0.0763 0.3482 0.0899 Uiso 1.00 calc . . . H(26) H 0.7648 0.4797 0.3074 0.0769 Uiso 1.00 calc . . . H(27) H 0.8306 0.5676 0.3464 0.1116 Uiso 1.00 calc . . . H(28) H 0.7753 0.6619 0.3878 0.1007 Uiso 1.00 calc . . . H(29) H 0.6530 0.6685 0.3912 0.1090 Uiso 1.00 calc . . . H(30) H 0.5849 0.5799 0.3479 0.0733 Uiso 1.00 calc . . . 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 Ag(1) 0.0441(3) 0.0560(3) 0.0353(3) 0.0127(3) -0.0119(2) 0.0097(2) Ag(2) 0.0561(3) 0.0443(3) 0.0355(3) -0.0124(3) -0.0097(2) -0.0119(2) S(1) 0.0398(8) 0.0314(8) 0.0291(8) 0.0007(7) -0.0124(6) 0.0056(6) S(2) 0.0377(8) 0.0366(8) 0.0190(7) -0.0040(6) -0.0107(6) 0.0016(6) S(3) 0.0396(8) 0.0315(8) 0.0310(8) -0.0045(7) -0.0103(6) -0.0035(6) S(4) 0.0325(7) 0.0407(9) 0.0275(8) -0.0004(7) -0.0057(6) -0.0112(7) S(5) 0.0377(7) 0.0380(8) 0.0201(7) 0.0035(7) -0.0005(6) -0.0114(6) S(6) 0.0310(7) 0.0388(9) 0.0307(8) 0.0045(6) -0.0035(6) 0.0091(6) P(1) 0.047(2) 0.078(3) 0.074(2) 0.0000 0.0000 -0.015(2) P(2) 0.043(2) 0.046(2) 0.197(7) -0.009(2) 0.0000 0.0000 P(3) 0.079(3) 0.042(2) 0.084(3) 0.0000 0.020(2) 0.0000 P(4) 0.043(2) 0.043(2) 0.190(6) 0.008(2) 0.0000 0.0000 F(1) 0.049(4) 0.119(8) 0.111(8) 0.0000 0.0000 -0.030(7) F(2) 0.089(5) 0.140(8) 0.147(8) -0.017(5) 0.015(5) -0.084(7) F(3) 0.126(7) 0.146(9) 0.150(9) -0.002(7) 0.019(7) 0.042(8) F(4) 0.047(4) 0.16(1) 0.15(1) 0.0000 0.0000 -0.043(9) F(5) 0.21(1) 0.18(1) 0.21(1) 0.01(1) 0.09(1) 0.01(1) F(6) 0.41(3) 0.17(1) 0.18(1) 0.01(2) 0.09(2) 0.09(1) F(7) 0.104(9) 0.30(2) 0.47(4) 0.08(1) 0.06(2) 0.08(3) F(8) 0.15(1) 0.045(5) 0.19(1) 0.0000 0.03(1) 0.0000 F(9) 0.133(7) 0.095(5) 0.135(8) -0.012(5) 0.073(6) -0.008(5) F(10) 0.143(8) 0.129(8) 0.144(9) 0.008(7) -0.047(7) 0.021(7) F(11) 0.112(8) 0.052(5) 0.121(9) 0.0000 0.024(7) 0.0000 F(12) 0.27(2) 0.087(8) 0.40(3) -0.05(1) -0.05(2) 0.07(1) F(13) 0.15(1) 0.43(3) 0.17(1) 0.01(2) -0.067(10) 0.06(2) F(14) 0.22(1) 0.25(2) 0.17(1) -0.01(1) 0.03(1) 0.10(1) C(1) 0.024(3) 0.032(3) 0.022(3) -0.001(2) -0.005(2) 0.003(2) C(2) 0.030(3) 0.034(3) 0.015(3) 0.001(2) -0.003(2) -0.001(2) C(3) 0.026(3) 0.037(3) 0.018(3) -0.003(2) -0.006(2) 0.004(2) C(4) 0.034(3) 0.038(3) 0.035(3) 0.004(3) -0.014(3) 0.001(3) C(5) 0.051(4) 0.035(4) 0.060(5) 0.002(3) -0.017(4) -0.001(4) C(6) 0.064(6) 0.046(5) 0.083(7) 0.013(4) -0.011(5) -0.017(5) C(7) 0.055(5) 0.079(7) 0.080(7) 0.018(5) -0.015(5) -0.037(6) C(8) 0.051(5) 0.095(8) 0.060(6) 0.018(5) 0.010(4) 0.004(6) C(9) 0.040(4) 0.056(5) 0.052(5) 0.000(3) -0.002(3) 0.007(4) C(10) 0.061(4) 0.038(4) 0.024(3) -0.005(3) 0.007(3) 0.000(3) C(11) 0.065(6) 0.114(9) 0.044(5) -0.039(6) 0.014(4) -0.019(6) C(12) 0.092(9) 0.15(1) 0.10(1) -0.071(10) 0.057(8) -0.048(9) C(13) 0.14(1) 0.089(8) 0.051(7) -0.028(8) 0.055(7) -0.014(6) C(14) 0.13(1) 0.069(7) 0.041(5) -0.020(7) 0.019(6) 0.003(5) C(15) 0.083(6) 0.055(5) 0.025(4) 0.001(4) 0.006(4) 0.006(3) C(16) 0.052(4) 0.041(4) 0.040(4) 0.010(3) -0.019(3) -0.015(3) C(17) 0.060(5) 0.066(5) 0.049(5) 0.007(5) 0.009(4) 0.000(4) C(18) 0.071(6) 0.14(1) 0.052(6) 0.038(7) 0.009(5) -0.003(7) C(19) 0.095(8) 0.12(1) 0.060(7) 0.063(9) -0.018(6) -0.041(7) C(20) 0.106(9) 0.068(7) 0.088(9) 0.045(7) -0.043(8) -0.047(6) C(21) 0.080(6) 0.044(5) 0.062(6) 0.010(5) -0.023(5) -0.013(4) C(22) 0.033(3) 0.023(3) 0.023(3) -0.001(2) -0.006(2) -0.005(2) C(23) 0.033(3) 0.028(3) 0.016(3) 0.000(2) -0.002(2) -0.007(2) C(24) 0.038(3) 0.037(3) 0.034(3) -0.004(3) 0.002(3) -0.011(3) C(25) 0.034(3) 0.055(5) 0.062(5) -0.001(3) 0.001(3) -0.019(4) C(26) 0.046(4) 0.059(6) 0.076(6) -0.007(4) 0.018(4) -0.008(5) C(27) 0.082(7) 0.052(5) 0.073(7) -0.022(5) 0.035(6) -0.010(5) C(28) 0.085(7) 0.053(5) 0.060(6) -0.013(5) -0.004(5) 0.006(4) C(29) 0.055(4) 0.037(4) 0.055(5) -0.002(3) -0.001(4) -0.006(3) C(30) 0.035(3) 0.056(5) 0.029(3) 0.007(3) 0.005(3) 0.012(3) C(31) 0.056(4) 0.079(6) 0.024(4) -0.006(4) -0.012(3) 0.008(4) C(32) 0.064(6) 0.13(1) 0.050(6) 0.001(7) -0.005(5) 0.028(7) C(33) 0.106(9) 0.12(1) 0.051(6) 0.036(8) 0.013(6) 0.044(7) C(34) 0.15(1) 0.088(9) 0.082(9) 0.067(10) 0.034(8) 0.040(7) C(35) 0.111(8) 0.060(6) 0.050(5) 0.042(6) 0.009(6) 0.001(5) C(36) 0.031(3) 0.028(3) 0.017(3) 0.002(2) 0.000(2) 0.006(2) C(37) 0.042(4) 0.057(5) 0.034(4) -0.007(3) -0.013(3) 0.018(3) C(38) 0.047(4) 0.075(6) 0.067(6) -0.013(4) -0.019(4) 0.018(5) C(39) 0.075(7) 0.105(10) 0.087(9) -0.042(7) -0.047(7) 0.043(8) C(40) 0.102(9) 0.100(9) 0.055(6) -0.055(8) -0.034(6) 0.017(6) C(41) 0.13(1) 0.070(7) 0.064(7) -0.030(7) -0.006(7) -0.013(5) C(42) 0.066(5) 0.062(5) 0.054(5) -0.013(5) -0.002(4) -0.010(4) #------------------------------------------------------------------------------ _computing_data_collection 'D*TREK' _computing_cell_refinement 'D*TREK' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR88 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag(1) S(1) 2.599(2) . . yes Ag(1) S(2) 2.596(2) . . yes Ag(1) S(5) 2.561(2) . 6_655 yes Ag(1) S(6) 2.606(2) . . yes Ag(2) S(2) 2.557(2) . . yes Ag(2) S(3) 2.606(2) . . yes Ag(2) S(4) 2.600(2) . . yes Ag(2) S(5) 2.600(2) . . yes S(1) C(1) 1.781(6) . . yes S(1) C(4) 1.785(8) . . yes S(2) C(2) 1.784(6) . . yes S(2) C(10) 1.797(8) . . yes S(3) C(3) 1.773(6) . . yes S(3) C(16) 1.771(8) . . yes S(4) C(22) 1.785(6) . . yes S(4) C(24) 1.789(8) . . yes S(5) C(23) 1.793(6) . . yes S(5) C(30) 1.790(8) . . yes S(6) C(36) 1.771(6) . . yes S(6) C(37) 1.754(8) . . yes P(1) F(1) 1.591(9) . . yes P(1) F(2) 1.584(8) . . yes P(1) F(2) 1.584(8) . 7_555 yes P(1) F(3) 1.60(1) . . yes P(1) F(3) 1.60(1) . 7_555 yes P(1) F(4) 1.597(9) . . yes P(2) F(5) 1.57(2) . . yes P(2) F(5) 1.57(2) . 6_655 yes P(2) F(6) 1.43(1) . . yes P(2) F(6) 1.43(1) . 6_655 yes P(2) F(7) 1.45(2) . . yes P(2) F(7) 1.45(2) . 6_655 yes P(3) F(8) 1.59(1) . . yes P(3) F(9) 1.577(7) . . yes P(3) F(9) 1.577(7) . 8_657 yes P(3) F(10) 1.59(1) . . yes P(3) F(10) 1.59(1) . 8_657 yes P(3) F(11) 1.59(1) . . yes P(4) F(12) 1.44(2) . . yes P(4) F(12) 1.44(2) . 6_655 yes P(4) F(13) 1.42(1) . . yes P(4) F(13) 1.42(1) . 6_655 yes P(4) F(14) 1.58(2) . . yes P(4) F(14) 1.58(2) . 6_655 yes C(1) C(1) 1.42(1) . 8_656 yes C(1) C(2) 1.407(9) . . yes C(2) C(3) 1.398(9) . . yes C(3) C(3) 1.42(1) . 8_656 yes C(4) C(5) 1.40(1) . . yes C(4) C(9) 1.37(1) . . yes C(5) C(6) 1.36(1) . . yes C(6) C(7) 1.33(2) . . yes C(7) C(8) 1.40(2) . . yes C(8) C(9) 1.41(1) . . yes C(10) C(11) 1.36(1) . . yes C(10) C(15) 1.41(1) . . yes C(11) C(12) 1.42(1) . . yes C(12) C(13) 1.38(2) . . yes C(13) C(14) 1.32(2) . . yes C(14) C(15) 1.37(1) . . yes C(16) C(17) 1.38(1) . . yes C(16) C(21) 1.39(1) . . yes C(17) C(18) 1.40(1) . . yes C(18) C(19) 1.40(2) . . yes C(19) C(20) 1.35(2) . . yes C(20) C(21) 1.38(2) . . yes C(22) C(22) 1.42(1) . 7_555 yes C(22) C(23) 1.391(9) . . yes C(23) C(36) 1.404(9) . 6_655 yes C(24) C(25) 1.388(10) . . yes C(24) C(29) 1.37(1) . . yes C(25) C(26) 1.36(1) . . yes C(26) C(27) 1.31(2) . . yes C(27) C(28) 1.42(2) . . yes C(28) C(29) 1.39(1) . . yes C(30) C(31) 1.40(1) . . yes C(30) C(35) 1.37(1) . . yes C(31) C(32) 1.39(1) . . yes C(32) C(33) 1.31(2) . . yes C(33) C(34) 1.42(2) . . yes C(34) C(35) 1.36(1) . . yes C(36) C(36) 1.43(1) . 7_565 yes C(37) C(38) 1.39(1) . . yes C(37) C(42) 1.38(1) . . yes C(38) C(39) 1.38(2) . . yes C(39) C(40) 1.36(2) . . yes C(40) C(41) 1.38(2) . . yes C(41) C(42) 1.42(1) . . yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S(1) Ag(1) S(2) 75.31(5) . 1_555 1_555 yes S(1) Ag(1) S(5) 139.57(6) . 1_555 6_655 yes S(1) Ag(1) S(6) 108.81(6) . 1_555 1_555 yes S(2) Ag(1) S(5) 140.97(6) . 1_555 6_655 yes S(2) Ag(1) S(6) 111.28(6) . 1_555 1_555 yes S(5) Ag(1) S(6) 78.04(5) . 6_655 1_555 yes S(2) Ag(2) S(3) 77.98(5) . 1_555 1_555 yes S(2) Ag(2) S(4) 139.59(6) . 1_555 1_555 yes S(2) Ag(2) S(5) 140.92(6) . 1_555 1_555 yes S(3) Ag(2) S(4) 108.83(6) . 1_555 1_555 yes S(3) Ag(2) S(5) 111.29(6) . 1_555 1_555 yes S(4) Ag(2) S(5) 75.37(5) . 1_555 1_555 yes Ag(1) S(1) C(1) 107.2(2) . 1_555 1_555 yes Ag(1) S(1) C(4) 101.1(2) . 1_555 1_555 yes C(1) S(1) C(4) 104.8(3) . 1_555 1_555 yes Ag(1) S(2) Ag(2) 125.76(6) . 1_555 1_555 yes Ag(1) S(2) C(2) 106.2(2) . 1_555 1_555 yes Ag(1) S(2) C(10) 99.0(3) . 1_555 1_555 yes Ag(2) S(2) C(2) 110.4(2) . 1_555 1_555 yes Ag(2) S(2) C(10) 109.7(2) . 1_555 1_555 yes C(2) S(2) C(10) 103.1(3) . 1_555 1_555 yes Ag(2) S(3) C(3) 108.2(2) . 1_555 1_555 yes Ag(2) S(3) C(16) 96.3(2) . 1_555 1_555 yes C(3) S(3) C(16) 105.6(3) . 1_555 1_555 yes Ag(2) S(4) C(22) 107.0(2) . 1_555 1_555 yes Ag(2) S(4) C(24) 100.8(2) . 1_555 1_555 yes C(22) S(4) C(24) 105.5(3) . 1_555 1_555 yes Ag(1) S(5) Ag(2) 125.82(7) . 6_655 1_555 yes Ag(1) S(5) C(23) 110.6(2) . 6_655 1_555 yes Ag(1) S(5) C(30) 109.7(2) . 6_655 1_555 yes Ag(2) S(5) C(23) 105.8(2) . 1_555 1_555 yes Ag(2) S(5) C(30) 98.9(2) . 1_555 1_555 yes C(23) S(5) C(30) 103.6(3) . 1_555 1_555 yes Ag(1) S(6) C(36) 108.1(2) . 1_555 1_555 yes Ag(1) S(6) C(37) 96.6(2) . 1_555 1_555 yes C(36) S(6) C(37) 105.6(3) . 1_555 1_555 yes F(1) P(1) F(2) 89.6(3) . 1_555 1_555 yes F(1) P(1) F(2) 89.6(3) . 1_555 7_555 yes F(1) P(1) F(3) 89.0(4) . 1_555 1_555 yes F(1) P(1) F(3) 89.0(4) . 1_555 7_555 yes F(1) P(1) F(4) 180.0000(1) . 1_555 1_555 yes F(2) P(1) F(2) 179.1(7) . 1_555 7_555 yes F(2) P(1) F(3) 87.7(6) . 1_555 1_555 yes F(2) P(1) F(3) 92.3(6) . 1_555 7_555 yes F(2) P(1) F(4) 90.4(3) . 1_555 1_555 yes F(2) P(1) F(3) 92.3(6) . 7_555 1_555 yes F(2) P(1) F(3) 87.7(6) . 7_555 7_555 yes F(2) P(1) F(4) 90.4(3) . 7_555 1_555 yes F(3) P(1) F(3) 178.1(8) . 1_555 7_555 yes F(3) P(1) F(4) 91.0(4) . 1_555 1_555 yes F(3) P(1) F(4) 91.0(4) . 7_555 1_555 yes F(5) P(2) F(5) 80(1) . 1_555 6_655 yes F(5) P(2) F(6) 91.8(10) . 1_555 1_555 yes F(5) P(2) F(6) 160(1) . 1_555 6_655 yes F(5) P(2) F(7) 88(1) . 1_555 1_555 yes F(5) P(2) F(7) 78(1) . 1_555 6_655 yes F(5) P(2) F(6) 160(1) . 6_655 1_555 yes F(5) P(2) F(6) 91.8(10) . 6_655 6_655 yes F(5) P(2) F(7) 78(1) . 6_655 1_555 yes F(5) P(2) F(7) 88(1) . 6_655 6_655 yes F(6) P(2) F(6) 100(1) . 1_555 6_655 yes F(6) P(2) F(7) 83(1) . 1_555 1_555 yes F(6) P(2) F(7) 107(1) . 1_555 6_655 yes F(6) P(2) F(7) 107(1) . 6_655 1_555 yes F(6) P(2) F(7) 83(1) . 6_655 6_655 yes F(7) P(2) F(7) 162(2) . 1_555 6_655 yes F(8) P(3) F(9) 90.9(4) . 1_555 1_555 yes F(8) P(3) F(9) 90.9(4) . 1_555 8_657 yes F(8) P(3) F(10) 90.6(4) . 1_555 1_555 yes F(8) P(3) F(10) 90.6(4) . 1_555 8_657 yes F(8) P(3) F(11) 180.0 . 1_555 1_555 yes F(9) P(3) F(9) 178.1(7) . 1_555 8_657 yes F(9) P(3) F(10) 90.8(6) . 1_555 1_555 yes F(9) P(3) F(10) 89.2(6) . 1_555 8_657 yes F(9) P(3) F(11) 89.1(4) . 1_555 1_555 yes F(9) P(3) F(10) 89.2(6) . 8_657 1_555 yes F(9) P(3) F(10) 90.8(6) . 8_657 8_657 yes F(9) P(3) F(11) 89.1(4) . 8_657 1_555 yes F(10) P(3) F(10) 178.8(9) . 1_555 8_657 yes F(10) P(3) F(11) 89.4(4) . 1_555 1_555 yes F(10) P(3) F(11) 89.4(4) . 8_657 1_555 yes F(12) P(4) F(12) 166(2) . 1_555 6_655 yes F(12) P(4) F(13) 82(1) . 1_555 1_555 yes F(12) P(4) F(13) 105(1) . 1_555 6_655 yes F(12) P(4) F(14) 90(1) . 1_555 1_555 yes F(12) P(4) F(14) 79(1) . 1_555 6_655 yes F(12) P(4) F(13) 105(1) . 6_655 1_555 yes F(12) P(4) F(13) 82(1) . 6_655 6_655 yes F(12) P(4) F(14) 79(1) . 6_655 1_555 yes F(12) P(4) F(14) 90(1) . 6_655 6_655 yes F(13) P(4) F(13) 105(1) . 1_555 6_655 yes F(13) P(4) F(14) 89.2(9) . 1_555 1_555 yes F(13) P(4) F(14) 159(1) . 1_555 6_655 yes F(13) P(4) F(14) 159(1) . 6_655 1_555 yes F(13) P(4) F(14) 89.2(9) . 6_655 6_655 yes F(14) P(4) F(14) 81(1) . 1_555 6_655 yes S(1) C(1) C(1) 121.0(2) . 1_555 8_656 yes S(1) C(1) C(2) 119.8(4) . 1_555 1_555 yes C(1) C(1) C(2) 119.2(3) . 8_656 1_555 yes S(2) C(2) C(1) 119.5(5) . 1_555 1_555 yes S(2) C(2) C(3) 119.2(5) . 1_555 1_555 yes C(1) C(2) C(3) 121.3(5) . 1_555 1_555 yes S(3) C(3) C(2) 122.7(4) . 1_555 1_555 yes S(3) C(3) C(3) 117.1(2) . 1_555 8_656 yes C(2) C(3) C(3) 119.4(3) . 1_555 8_656 yes S(1) C(4) C(5) 116.4(7) . 1_555 1_555 yes S(1) C(4) C(9) 122.5(6) . 1_555 1_555 yes C(5) C(4) C(9) 121.0(8) . 1_555 1_555 yes C(4) C(5) C(6) 117.8(9) . 1_555 1_555 yes C(5) C(6) C(7) 122.7(9) . 1_555 1_555 yes C(6) C(7) C(8) 121.1(10) . 1_555 1_555 yes C(7) C(8) C(9) 117(1) . 1_555 1_555 yes C(4) C(9) C(8) 120.1(9) . 1_555 1_555 yes S(2) C(10) C(11) 123.9(6) . 1_555 1_555 yes S(2) C(10) C(15) 112.7(7) . 1_555 1_555 yes C(11) C(10) C(15) 123.4(8) . 1_555 1_555 yes C(10) C(11) C(12) 116(1) . 1_555 1_555 yes C(11) C(12) C(13) 118(1) . 1_555 1_555 yes C(12) C(13) C(14) 122.7(10) . 1_555 1_555 yes C(13) C(14) C(15) 121(1) . 1_555 1_555 yes C(10) C(15) C(14) 117.0(10) . 1_555 1_555 yes S(3) C(16) C(17) 123.9(7) . 1_555 1_555 yes S(3) C(16) C(21) 114.9(8) . 1_555 1_555 yes C(17) C(16) C(21) 120.8(9) . 1_555 1_555 yes C(16) C(17) C(18) 119(1) . 1_555 1_555 yes C(17) C(18) C(19) 118(1) . 1_555 1_555 yes C(18) C(19) C(20) 120.5(10) . 1_555 1_555 yes C(19) C(20) C(21) 121(1) . 1_555 1_555 yes C(16) C(21) C(20) 118(1) . 1_555 1_555 yes S(4) C(22) C(22) 120.7(2) . 1_555 7_555 yes S(4) C(22) C(23) 120.2(4) . 1_555 1_555 yes C(22) C(22) C(23) 119.1(3) . 7_555 1_555 yes S(5) C(23) C(22) 119.5(5) . 1_555 1_555 yes S(5) C(23) C(36) 118.2(4) . 1_555 6_655 yes C(22) C(23) C(36) 122.2(5) . 1_555 6_655 yes S(4) C(24) C(25) 116.8(7) . 1_555 1_555 yes S(4) C(24) C(29) 122.0(6) . 1_555 1_555 yes C(25) C(24) C(29) 121.1(8) . 1_555 1_555 yes C(24) C(25) C(26) 118.4(9) . 1_555 1_555 yes C(25) C(26) C(27) 122.6(9) . 1_555 1_555 yes C(26) C(27) C(28) 121.0(9) . 1_555 1_555 yes C(27) C(28) C(29) 117.7(10) . 1_555 1_555 yes C(24) C(29) C(28) 119.2(8) . 1_555 1_555 yes S(5) C(30) C(31) 113.3(7) . 1_555 1_555 yes S(5) C(30) C(35) 123.7(7) . 1_555 1_555 yes C(31) C(30) C(35) 123.0(8) . 1_555 1_555 yes C(30) C(31) C(32) 116(1) . 1_555 1_555 yes C(31) C(32) C(33) 122(1) . 1_555 1_555 yes C(32) C(33) C(34) 119(1) . 1_555 1_555 yes C(33) C(34) C(35) 120(1) . 1_555 1_555 yes C(30) C(35) C(34) 117(1) . 1_555 1_555 yes S(6) C(36) C(23) 123.3(4) . 1_555 6_655 yes S(6) C(36) C(36) 116.9(2) . 1_555 7_565 yes C(23) C(36) C(36) 118.7(3) . 6_655 7_565 yes S(6) C(37) C(38) 116.8(8) . 1_555 1_555 yes S(6) C(37) C(42) 123.8(6) . 1_555 1_555 yes C(38) C(37) C(42) 119.0(9) . 1_555 1_555 yes C(37) C(38) C(39) 121(1) . 1_555 1_555 yes C(38) C(39) C(40) 119(1) . 1_555 1_555 yes C(39) C(40) C(41) 121(1) . 1_555 1_555 yes C(40) C(41) C(42) 119(1) . 1_555 1_555 yes C(37) C(42) C(41) 119.3(10) . 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ag(1) S(1) 2.599(2) . . ? Ag(1) S(2) 2.596(2) . . ? Ag(1) S(5) 2.561(2) . 6_655 ? Ag(1) S(6) 2.606(2) . . ? Ag(2) S(2) 2.557(2) . . ? Ag(2) S(3) 2.606(2) . . ? Ag(2) S(4) 2.600(2) . . ? Ag(2) S(5) 2.600(2) . . ? Ag(1) F(6) 2.87(2) . . ? Ag(2) F(13) 2.90(2) . . ? S(2) F(7) 3.41(3) . . ? S(2) F(13) 3.43(2) . . ? S(2) F(6) 3.53(2) . . ? S(3) F(7) 3.53(2) . . ? S(5) F(12) 3.38(2) . . ? S(5) F(6) 3.42(2) . 6_655 ? S(5) F(13) 3.59(3) . . ? S(6) F(12) 3.53(2) . 6_655 ? F(1) C(25) 3.32(1) . 1_455 ? F(1) C(25) 3.32(1) . 7_455 ? F(1) C(26) 3.36(1) . 1_455 ? F(1) C(26) 3.36(1) . 7_455 ? F(1) C(19) 3.51(1) . 1_455 ? F(1) C(19) 3.51(1) . 7_455 ? F(2) C(12) 3.24(1) . 6_655 ? F(2) C(18) 3.40(1) . 1_455 ? F(2) C(13) 3.41(2) . 6_655 ? F(4) C(13) 3.40(1) . 4_645 ? F(4) C(13) 3.40(1) . 6_655 ? F(5) C(9) 3.30(2) . . ? F(5) C(8) 3.57(2) . . ? F(6) C(31) 3.54(2) . 6_655 ? F(6) C(9) 3.60(3) . . ? F(7) C(2) 2.95(2) . . ? F(7) C(3) 3.15(1) . . ? F(7) C(1) 3.44(2) . . ? F(7) C(9) 3.58(3) . . ? F(8) C(33) 3.40(1) . 2_655 ? F(8) C(33) 3.40(1) . 7_556 ? F(8) C(21) 3.59(1) . 2_655 ? F(8) C(21) 3.59(1) . 7_556 ? F(9) C(34) 3.30(1) . 7_556 ? F(9) C(41) 3.37(1) . 7_566 ? F(9) C(33) 3.41(2) . 7_556 ? F(11) C(5) 3.31(1) . 2_665 ? F(11) C(5) 3.31(1) . 7_566 ? F(11) C(6) 3.36(1) . 2_665 ? F(11) C(6) 3.36(1) . 7_566 ? F(11) C(40) 3.51(1) . 2_665 ? F(11) C(40) 3.51(1) . 7_566 ? F(12) C(23) 2.92(2) . . ? F(12) C(36) 3.15(1) . 6_655 ? F(12) C(22) 3.43(2) . . ? F(12) C(29) 3.58(3) . . ? F(13) C(15) 3.49(2) . . ? F(13) C(29) 3.55(3) . . ? F(14) C(29) 3.30(2) . . ? F(14) C(28) 3.56(2) . . ? C(22) C(36) 2.832(8) . 4_645 ? #------------------------------------------------------------------------------ #============================================================================END data_agno3-hphb #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C42 H30 Ag N O3 S6 ' _chemical_formula_moiety 'C42 H30 Ag N O3 S6 ' _chemical_formula_weight 896.93 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 9.302(1) _cell_length_b 10.639(2) _cell_length_c 21.118(6) _cell_angle_alpha 93.514(6) _cell_angle_beta 92.144(3) _cell_angle_gamma 115.429(1) _cell_volume 1879.1(5) _cell_formula_units_Z 2 _cell_measurement_reflns_used 8072 _cell_measurement_theta_min ? _cell_measurement_theta_max 27.5 _cell_measurement_temperature 296.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'brick' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.585 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.911 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Jacobson, 1998)' _exptl_absorpt_correction_T_min 0.709 _exptl_absorpt_correction_T_max 0.834 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Quantum CCD/Rigaku AFC7' _diffrn_measurement_method \w _diffrn_reflns_number 8072 _diffrn_reflns_av_R_equivalents 0.019 _diffrn_reflns_theta_max 27.50 _diffrn_measured_fraction_theta_max 0.9381 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.9381 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). 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 8067 _reflns_number_gt 6860 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0304 _refine_ls_wR_factor_ref 0.1132 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 8067 _refine_ls_number_parameters 478 _refine_ls_goodness_of_fit_ref 1.457 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.06000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0029 _refine_diff_density_max 0.43 _refine_diff_density_min -0.79 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Ag' 'Ag' -0.897 1.101 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag(1) Ag 0.05208(2) 0.33752(2) 0.74689(1) 0.04305(7) Uani 1.00 d . . . S(1) S -0.18681(6) 0.32611(6) 0.82868(3) 0.0308(2) Uani 1.00 d . . . S(2) S -0.18703(6) 0.35329(7) 0.67716(3) 0.0311(2) Uani 1.00 d . . . S(3) S -0.50318(8) 0.29529(8) 0.59806(3) 0.0358(2) Uani 1.00 d . . . S(4) S 0.16898(6) 0.20345(6) 0.66708(3) 0.0281(1) Uani 1.00 d . . . S(5) S 0.16929(6) 0.18723(7) 0.81596(3) 0.0301(1) Uani 1.00 d . . . S(6) S 0.47936(7) 0.20389(7) 0.89376(3) 0.0335(2) Uani 1.00 d . . . O(1) O 0.1732(3) 0.5771(3) 0.7235(1) 0.0679(8) Uani 1.00 d . . . O(2) O 0.4014(3) 0.7528(3) 0.7357(1) 0.0798(8) Uani 1.00 d . . . O(3) O 0.3695(5) 0.5564(4) 0.7681(1) 0.097(1) Uani 1.00 d . . . N(1) N 0.3160(3) 0.6301(3) 0.7430(1) 0.0509(7) Uani 1.00 d . . . C(1) C -0.3674(2) 0.2844(2) 0.7816(1) 0.0255(6) Uani 1.00 d . . . C(2) C -0.3680(2) 0.2999(2) 0.7161(1) 0.0266(6) Uani 1.00 d . . . C(3) C -0.5090(2) 0.2807(2) 0.6814(1) 0.0252(5) Uani 1.00 d . . . C(4) C 0.3496(2) 0.2414(2) 0.7130(1) 0.0244(5) Uani 1.00 d . . . C(5) C 0.3507(2) 0.2282(2) 0.7786(1) 0.0244(5) Uani 1.00 d . . . C(6) C 0.4899(3) 0.2401(2) 0.8126(1) 0.0254(5) Uani 1.00 d . . . C(7) C -0.0986(3) 0.5120(3) 0.8375(1) 0.0287(6) Uani 1.00 d . . . C(8) C -0.1736(4) 0.5944(3) 0.8218(1) 0.0457(8) Uani 1.00 d . . . C(9) C -0.0872(5) 0.7394(4) 0.8314(2) 0.062(1) Uani 1.00 d . . . C(10) C 0.0683(5) 0.7998(3) 0.8559(2) 0.0592(10) Uani 1.00 d . . . C(11) C 0.1403(4) 0.7169(3) 0.8726(2) 0.0531(9) Uani 1.00 d . . . C(12) C 0.0582(3) 0.5740(3) 0.8635(1) 0.0389(7) Uani 1.00 d . . . C(13) C -0.2227(3) 0.2173(3) 0.6163(1) 0.0316(6) Uani 1.00 d . . . C(14) C -0.1074(3) 0.2511(3) 0.5722(1) 0.0384(7) Uani 1.00 d . . . C(15) C -0.1198(4) 0.1540(4) 0.5236(1) 0.0520(9) Uani 1.00 d . . . C(16) C -0.2476(5) 0.0242(4) 0.5176(2) 0.059(1) Uani 1.00 d . . . C(17) C -0.3598(4) -0.0099(3) 0.5612(2) 0.0550(9) Uani 1.00 d . . . C(18) C -0.3488(3) 0.0857(3) 0.6116(1) 0.0431(8) Uani 1.00 d . . . C(19) C -0.5988(3) 0.4023(3) 0.5792(1) 0.0295(6) Uani 1.00 d . . . C(20) C -0.6830(3) 0.3693(3) 0.5198(1) 0.0367(7) Uani 1.00 d . . . C(21) C -0.7450(3) 0.4582(4) 0.4988(1) 0.0471(8) Uani 1.00 d . . . C(22) C -0.7271(4) 0.5745(4) 0.5363(2) 0.055(1) Uani 1.00 d . . . C(23) C -0.6459(4) 0.6050(3) 0.5947(2) 0.0535(10) Uani 1.00 d . . . C(24) C -0.5793(3) 0.5197(3) 0.6163(1) 0.0387(7) Uani 1.00 d . . . C(25) C 0.0573(3) 0.0213(3) 0.6751(1) 0.0312(6) Uani 1.00 d . . . C(26) C 0.1216(4) -0.0722(4) 0.6629(2) 0.0531(9) Uani 1.00 d . . . C(27) C 0.0244(5) -0.2142(4) 0.6622(2) 0.068(1) Uani 1.00 d . . . C(28) C -0.1339(5) -0.2628(3) 0.6711(2) 0.063(1) Uani 1.00 d . . . C(29) C -0.1979(4) -0.1701(4) 0.6845(2) 0.0604(10) Uani 1.00 d . . . C(30) C -0.1026(3) -0.0277(3) 0.6872(2) 0.0461(8) Uani 1.00 d . . . C(31) C 0.2181(3) 0.3008(3) 0.8872(1) 0.0301(6) Uani 1.00 d . . . C(32) C 0.1087(3) 0.2518(3) 0.9331(1) 0.0453(8) Uani 1.00 d . . . C(33) C 0.1267(4) 0.3374(4) 0.9879(1) 0.059(1) Uani 1.00 d . . . C(34) C 0.2514(4) 0.4672(4) 0.9973(1) 0.0548(10) Uani 1.00 d . . . C(35) C 0.3602(3) 0.5150(3) 0.9524(1) 0.0442(8) Uani 1.00 d . . . C(36) C 0.3440(3) 0.4327(3) 0.8965(1) 0.0345(7) Uani 1.00 d . . . C(37) C 0.5721(3) 0.0894(3) 0.9010(1) 0.0304(6) Uani 1.00 d . . . C(38) C 0.6576(3) 0.1054(3) 0.9587(1) 0.0402(7) Uani 1.00 d . . . C(39) C 0.7181(3) 0.0106(4) 0.9714(1) 0.0478(8) Uani 1.00 d . . . C(40) C 0.6958(4) -0.0968(4) 0.9271(2) 0.0537(9) Uani 1.00 d . . . C(41) C 0.6126(4) -0.1107(4) 0.8692(2) 0.0581(10) Uani 1.00 d . . . C(42) C 0.5495(3) -0.0178(3) 0.8566(1) 0.0422(7) Uani 1.00 d . . . H(1) H -0.2815 0.5533 0.8051 0.0546 Uiso 1.00 calc . . . H(2) H -0.1376 0.7975 0.8204 0.0738 Uiso 1.00 calc . . . H(3) H 0.1265 0.8987 0.8615 0.0706 Uiso 1.00 calc . . . H(4) H 0.2481 0.7584 0.8904 0.0635 Uiso 1.00 calc . . . H(5) H 0.1087 0.5170 0.8754 0.0467 Uiso 1.00 calc . . . H(6) H -0.0201 0.3417 0.5754 0.0463 Uiso 1.00 calc . . . H(7) H -0.0392 0.1769 0.4941 0.0621 Uiso 1.00 calc . . . H(8) H -0.2575 -0.0419 0.4828 0.0705 Uiso 1.00 calc . . . H(9) H -0.4467 -0.1001 0.5577 0.0666 Uiso 1.00 calc . . . H(10) H -0.4269 0.0608 0.6419 0.0516 Uiso 1.00 calc . . . H(11) H -0.6976 0.2876 0.4941 0.0440 Uiso 1.00 calc . . . H(12) H -0.8001 0.4384 0.4581 0.0568 Uiso 1.00 calc . . . H(13) H -0.7717 0.6340 0.5217 0.0660 Uiso 1.00 calc . . . H(14) H -0.6353 0.6852 0.6207 0.0643 Uiso 1.00 calc . . . H(15) H -0.5200 0.5425 0.6562 0.0468 Uiso 1.00 calc . . . H(16) H 0.2313 -0.0398 0.6549 0.0642 Uiso 1.00 calc . . . H(17) H 0.0686 -0.2788 0.6554 0.0809 Uiso 1.00 calc . . . H(18) H -0.1992 -0.3606 0.6681 0.0752 Uiso 1.00 calc . . . H(19) H -0.3086 -0.2041 0.6917 0.0719 Uiso 1.00 calc . . . H(20) H -0.1467 0.0361 0.6973 0.0556 Uiso 1.00 calc . . . H(21) H 0.0227 0.1606 0.9270 0.0546 Uiso 1.00 calc . . . H(22) H 0.0507 0.3054 1.0192 0.0711 Uiso 1.00 calc . . . H(23) H 0.2630 0.5237 1.0352 0.0660 Uiso 1.00 calc . . . H(24) H 0.4474 0.6059 0.9595 0.0532 Uiso 1.00 calc . . . H(25) H 0.4186 0.4661 0.8651 0.0414 Uiso 1.00 calc . . . H(26) H 0.6744 0.1811 0.9892 0.0482 Uiso 1.00 calc . . . H(27) H 0.7749 0.0199 1.0113 0.0569 Uiso 1.00 calc . . . H(28) H 0.7373 -0.1619 0.9359 0.0640 Uiso 1.00 calc . . . H(29) H 0.5994 -0.1839 0.8380 0.0700 Uiso 1.00 calc . . . H(30) H 0.4909 -0.0284 0.8171 0.0509 Uiso 1.00 calc . . . 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 Ag(1) 0.0354(1) 0.0463(1) 0.0537(2) 0.02517(10) -0.00515(9) -0.00334(10) S(1) 0.0211(3) 0.0341(3) 0.0381(3) 0.0129(2) -0.0061(2) 0.0065(2) S(2) 0.0193(3) 0.0345(3) 0.0383(3) 0.0102(2) 0.0057(2) 0.0038(2) S(3) 0.0386(3) 0.0568(4) 0.0251(3) 0.0319(3) 0.0052(2) 0.0095(3) S(4) 0.0193(3) 0.0339(3) 0.0311(3) 0.0117(2) -0.0044(2) 0.0059(2) S(5) 0.0197(3) 0.0387(3) 0.0309(3) 0.0117(2) 0.0037(2) 0.0011(2) S(6) 0.0376(3) 0.0496(4) 0.0240(3) 0.0285(3) 0.0018(2) 0.0064(3) O(1) 0.048(1) 0.066(2) 0.076(2) 0.012(1) 0.011(1) 0.002(1) O(2) 0.078(2) 0.054(2) 0.069(2) -0.007(1) 0.008(1) -0.010(1) O(3) 0.144(3) 0.116(3) 0.060(2) 0.083(3) -0.002(2) 0.016(2) N(1) 0.060(2) 0.049(2) 0.035(1) 0.016(1) 0.009(1) -0.001(1) C(1) 0.020(1) 0.029(1) 0.030(1) 0.0129(8) -0.0023(8) 0.0036(9) C(2) 0.019(1) 0.029(1) 0.033(1) 0.0115(8) 0.0029(8) 0.0047(9) C(3) 0.021(1) 0.030(1) 0.026(1) 0.0130(8) -0.0001(8) 0.0035(9) C(4) 0.0196(10) 0.028(1) 0.027(1) 0.0121(8) -0.0024(8) 0.0024(9) C(5) 0.0195(10) 0.028(1) 0.027(1) 0.0115(8) 0.0016(8) 0.0017(9) C(6) 0.025(1) 0.030(1) 0.023(1) 0.0141(9) -0.0011(8) 0.0033(9) C(7) 0.027(1) 0.037(1) 0.023(1) 0.0150(9) 0.0019(8) 0.0017(9) C(8) 0.050(2) 0.047(2) 0.047(2) 0.029(1) -0.007(1) 0.001(1) C(9) 0.101(3) 0.046(2) 0.051(2) 0.046(2) -0.004(2) 0.002(1) C(10) 0.081(2) 0.036(2) 0.046(2) 0.012(2) 0.004(2) 0.001(1) C(11) 0.045(2) 0.047(2) 0.048(2) 0.003(1) 0.004(1) -0.005(1) C(12) 0.030(1) 0.042(1) 0.041(1) 0.014(1) -0.0009(10) -0.004(1) C(13) 0.027(1) 0.036(1) 0.037(1) 0.0175(9) -0.0012(9) 0.004(1) C(14) 0.034(1) 0.044(2) 0.039(1) 0.018(1) 0.005(1) 0.006(1) C(15) 0.058(2) 0.064(2) 0.040(2) 0.032(2) 0.008(1) 0.000(1) C(16) 0.074(2) 0.057(2) 0.052(2) 0.035(2) -0.005(2) -0.008(2) C(17) 0.047(2) 0.035(2) 0.076(2) 0.014(1) -0.014(1) -0.005(1) C(18) 0.033(1) 0.036(1) 0.061(2) 0.015(1) 0.004(1) 0.008(1) C(19) 0.025(1) 0.039(1) 0.028(1) 0.0153(9) 0.0065(8) 0.0129(10) C(20) 0.034(1) 0.044(1) 0.031(1) 0.015(1) 0.0010(9) 0.010(1) C(21) 0.040(1) 0.064(2) 0.040(2) 0.022(1) 0.001(1) 0.024(1) C(22) 0.064(2) 0.067(2) 0.057(2) 0.045(2) 0.022(1) 0.035(2) C(23) 0.075(2) 0.048(2) 0.051(2) 0.035(2) 0.024(2) 0.017(1) C(24) 0.042(1) 0.041(1) 0.033(1) 0.017(1) 0.004(1) 0.005(1) C(25) 0.034(1) 0.032(1) 0.027(1) 0.0137(10) -0.0065(9) 0.0013(9) C(26) 0.050(2) 0.047(2) 0.067(2) 0.026(1) 0.010(1) -0.002(1) C(27) 0.097(3) 0.041(2) 0.075(2) 0.039(2) 0.010(2) -0.002(2) C(28) 0.077(2) 0.033(2) 0.064(2) 0.010(2) -0.004(2) 0.005(1) C(29) 0.040(2) 0.044(2) 0.082(2) 0.003(1) -0.007(1) 0.013(2) C(30) 0.028(1) 0.038(2) 0.069(2) 0.012(1) -0.006(1) 0.009(1) C(31) 0.030(1) 0.040(1) 0.028(1) 0.0215(10) 0.0043(9) 0.0065(10) C(32) 0.041(1) 0.050(2) 0.040(1) 0.015(1) 0.015(1) 0.005(1) C(33) 0.065(2) 0.075(2) 0.037(2) 0.028(2) 0.022(1) 0.004(2) C(34) 0.065(2) 0.072(2) 0.033(1) 0.037(2) 0.000(1) -0.008(1) C(35) 0.043(2) 0.048(2) 0.043(2) 0.023(1) -0.009(1) -0.005(1) C(36) 0.028(1) 0.043(1) 0.035(1) 0.018(1) 0.0010(9) 0.003(1) C(37) 0.026(1) 0.036(1) 0.032(1) 0.0144(9) 0.0042(8) 0.0124(10) C(38) 0.040(1) 0.056(2) 0.031(1) 0.026(1) 0.001(1) 0.010(1) C(39) 0.040(1) 0.065(2) 0.047(2) 0.027(1) 0.003(1) 0.025(1) C(40) 0.043(2) 0.050(2) 0.076(2) 0.027(1) 0.000(1) 0.021(2) C(41) 0.059(2) 0.042(2) 0.077(2) 0.028(1) -0.009(2) -0.004(2) C(42) 0.041(1) 0.040(2) 0.045(2) 0.018(1) -0.007(1) 0.001(1) #------------------------------------------------------------------------------ _computing_data_collection '.' _computing_cell_refinement '.' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag(1) S(1) 2.8313(7) . . yes Ag(1) S(2) 2.6924(6) . . yes Ag(1) S(4) 2.6892(6) . . yes Ag(1) S(5) 2.7453(6) . . yes Ag(1) O(1) 2.395(3) . . yes S(1) C(1) 1.786(2) . . yes S(1) C(7) 1.780(3) . . yes S(2) C(2) 1.781(2) . . yes S(2) C(13) 1.784(3) . . yes S(3) C(3) 1.776(2) . . yes S(3) C(19) 1.774(2) . . yes S(4) C(4) 1.782(2) . . yes S(4) C(25) 1.786(3) . . yes S(5) C(5) 1.781(2) . . yes S(5) C(31) 1.785(3) . . yes S(6) C(6) 1.776(2) . . yes S(6) C(37) 1.779(2) . . yes O(1) N(1) 1.241(4) . . yes O(2) N(1) 1.226(4) . . yes O(3) N(1) 1.229(4) . . yes C(1) C(2) 1.403(3) . . yes C(1) C(6) 1.406(3) . 1_455 yes C(2) C(3) 1.407(3) . . yes C(3) C(4) 1.407(3) . 1_455 yes C(4) C(5) 1.400(3) . . yes C(5) C(6) 1.410(3) . . yes C(7) C(8) 1.382(4) . . yes C(7) C(12) 1.390(3) . . yes C(8) C(9) 1.396(5) . . yes C(9) C(10) 1.371(5) . . yes C(10) C(11) 1.370(5) . . yes C(11) C(12) 1.373(4) . . yes C(13) C(14) 1.390(4) . . yes C(13) C(18) 1.382(4) . . yes C(14) C(15) 1.375(4) . . yes C(15) C(16) 1.376(5) . . yes C(16) C(17) 1.362(5) . . yes C(17) C(18) 1.396(4) . . yes C(19) C(20) 1.394(3) . . yes C(19) C(24) 1.372(4) . . yes C(20) C(21) 1.387(4) . . yes C(21) C(22) 1.370(5) . . yes C(22) C(23) 1.367(5) . . yes C(23) C(24) 1.388(4) . . yes C(25) C(26) 1.380(4) . . yes C(25) C(30) 1.388(4) . . yes C(26) C(27) 1.387(5) . . yes C(27) C(28) 1.360(6) . . yes C(28) C(29) 1.374(5) . . yes C(29) C(30) 1.384(4) . . yes C(31) C(32) 1.388(3) . . yes C(31) C(36) 1.384(4) . . yes C(32) C(33) 1.387(4) . . yes C(33) C(34) 1.366(5) . . yes C(34) C(35) 1.367(4) . . yes C(35) C(36) 1.389(4) . . yes C(37) C(38) 1.389(3) . . yes C(37) C(42) 1.369(4) . . yes C(38) C(39) 1.384(4) . . yes C(39) C(40) 1.369(5) . . yes C(40) C(41) 1.387(5) . . yes C(41) C(42) 1.383(4) . . yes #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S(1) Ag(1) S(2) 71.53(2) . 1_555 1_555 yes S(1) Ag(1) S(4) 149.05(2) . 1_555 1_555 yes S(1) Ag(1) S(5) 97.00(2) . 1_555 1_555 yes S(1) Ag(1) O(1) 103.31(6) . 1_555 1_555 yes S(2) Ag(1) S(4) 104.46(2) . 1_555 1_555 yes S(2) Ag(1) S(5) 150.36(2) . 1_555 1_555 yes S(2) Ag(1) O(1) 78.75(6) . 1_555 1_555 yes S(4) Ag(1) S(5) 71.08(2) . 1_555 1_555 yes S(4) Ag(1) O(1) 105.93(6) . 1_555 1_555 yes S(5) Ag(1) O(1) 130.88(6) . 1_555 1_555 yes Ag(1) S(1) C(1) 108.74(7) . 1_555 1_555 yes Ag(1) S(1) C(7) 89.37(7) . 1_555 1_555 yes C(1) S(1) C(7) 102.5(1) . 1_555 1_555 yes Ag(1) S(2) C(2) 113.75(8) . 1_555 1_555 yes Ag(1) S(2) C(13) 99.42(8) . 1_555 1_555 yes C(2) S(2) C(13) 105.4(1) . 1_555 1_555 yes C(3) S(3) C(19) 107.2(1) . 1_555 1_555 yes Ag(1) S(4) C(4) 97.79(7) . 1_555 1_555 yes Ag(1) S(4) C(25) 106.44(8) . 1_555 1_555 yes C(4) S(4) C(25) 101.7(1) . 1_555 1_555 yes Ag(1) S(5) C(5) 99.07(8) . 1_555 1_555 yes Ag(1) S(5) C(31) 95.37(8) . 1_555 1_555 yes C(5) S(5) C(31) 106.8(1) . 1_555 1_555 yes C(6) S(6) C(37) 104.9(1) . 1_555 1_555 yes Ag(1) O(1) N(1) 108.9(2) . 1_555 1_555 yes O(1) N(1) O(2) 119.9(3) . 1_555 1_555 yes O(1) N(1) O(3) 118.7(3) . 1_555 1_555 yes O(2) N(1) O(3) 121.4(3) . 1_555 1_555 yes S(1) C(1) C(2) 121.6(2) . 1_555 1_555 yes S(1) C(1) C(6) 117.9(2) . 1_555 1_455 yes C(2) C(1) C(6) 120.4(2) . 1_555 1_455 yes S(2) C(2) C(1) 120.0(2) . 1_555 1_555 yes S(2) C(2) C(3) 119.4(2) . 1_555 1_555 yes C(1) C(2) C(3) 120.5(2) . 1_555 1_555 yes S(3) C(3) C(2) 118.2(2) . 1_555 1_555 yes S(3) C(3) C(4) 122.8(2) . 1_555 1_455 yes C(2) C(3) C(4) 118.8(2) . 1_555 1_455 yes S(4) C(4) C(3) 118.2(2) . 1_555 1_655 yes S(4) C(4) C(5) 121.1(2) . 1_555 1_555 yes C(3) C(4) C(5) 120.6(2) . 1_655 1_555 yes S(5) C(5) C(4) 117.9(2) . 1_555 1_555 yes S(5) C(5) C(6) 121.7(2) . 1_555 1_555 yes C(4) C(5) C(6) 120.3(2) . 1_555 1_555 yes S(6) C(6) C(1) 122.6(2) . 1_555 1_655 yes S(6) C(6) C(5) 118.6(2) . 1_555 1_555 yes C(1) C(6) C(5) 118.7(2) . 1_655 1_555 yes S(1) C(7) C(8) 125.5(2) . 1_555 1_555 yes S(1) C(7) C(12) 114.7(2) . 1_555 1_555 yes C(8) C(7) C(12) 119.8(2) . 1_555 1_555 yes C(7) C(8) C(9) 118.5(3) . 1_555 1_555 yes C(8) C(9) C(10) 121.3(3) . 1_555 1_555 yes C(9) C(10) C(11) 119.7(3) . 1_555 1_555 yes C(10) C(11) C(12) 120.2(3) . 1_555 1_555 yes C(7) C(12) C(11) 120.5(3) . 1_555 1_555 yes S(2) C(13) C(14) 114.4(2) . 1_555 1_555 yes S(2) C(13) C(18) 125.7(2) . 1_555 1_555 yes C(14) C(13) C(18) 119.9(3) . 1_555 1_555 yes C(13) C(14) C(15) 119.9(3) . 1_555 1_555 yes C(14) C(15) C(16) 120.4(3) . 1_555 1_555 yes C(15) C(16) C(17) 119.8(3) . 1_555 1_555 yes C(16) C(17) C(18) 121.1(3) . 1_555 1_555 yes C(13) C(18) C(17) 118.9(3) . 1_555 1_555 yes S(3) C(19) C(20) 115.7(2) . 1_555 1_555 yes S(3) C(19) C(24) 123.4(2) . 1_555 1_555 yes C(20) C(19) C(24) 120.6(2) . 1_555 1_555 yes C(19) C(20) C(21) 118.7(3) . 1_555 1_555 yes C(20) C(21) C(22) 120.7(3) . 1_555 1_555 yes C(21) C(22) C(23) 120.1(3) . 1_555 1_555 yes C(22) C(23) C(24) 120.5(3) . 1_555 1_555 yes C(19) C(24) C(23) 119.5(3) . 1_555 1_555 yes S(4) C(25) C(26) 121.3(2) . 1_555 1_555 yes S(4) C(25) C(30) 118.5(2) . 1_555 1_555 yes C(26) C(25) C(30) 119.7(3) . 1_555 1_555 yes C(25) C(26) C(27) 119.2(3) . 1_555 1_555 yes C(26) C(27) C(28) 121.2(3) . 1_555 1_555 yes C(27) C(28) C(29) 119.8(3) . 1_555 1_555 yes C(28) C(29) C(30) 120.2(3) . 1_555 1_555 yes C(25) C(30) C(29) 119.8(3) . 1_555 1_555 yes S(5) C(31) C(32) 114.2(2) . 1_555 1_555 yes S(5) C(31) C(36) 125.3(2) . 1_555 1_555 yes C(32) C(31) C(36) 120.3(2) . 1_555 1_555 yes C(31) C(32) C(33) 119.0(3) . 1_555 1_555 yes C(32) C(33) C(34) 120.7(3) . 1_555 1_555 yes C(33) C(34) C(35) 120.3(3) . 1_555 1_555 yes C(34) C(35) C(36) 120.4(3) . 1_555 1_555 yes C(31) C(36) C(35) 119.3(2) . 1_555 1_555 yes S(6) C(37) C(38) 115.5(2) . 1_555 1_555 yes S(6) C(37) C(42) 123.6(2) . 1_555 1_555 yes C(38) C(37) C(42) 120.6(2) . 1_555 1_555 yes C(37) C(38) C(39) 119.4(3) . 1_555 1_555 yes C(38) C(39) C(40) 120.2(3) . 1_555 1_555 yes C(39) C(40) C(41) 120.0(3) . 1_555 1_555 yes C(40) C(41) C(42) 120.1(3) . 1_555 1_555 yes C(37) C(42) C(41) 119.6(3) . 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ag(1) S(1) 2.8313(7) . . ? Ag(1) S(2) 2.6924(6) . . ? Ag(1) S(4) 2.6892(6) . . ? Ag(1) S(5) 2.7453(6) . . ? S(3) C(21) 3.494(3) . 2_466 ? S(3) C(22) 3.598(3) . 2_466 ? S(4) C(3) 2.743(2) . 1_655 ? S(4) C(19) 3.074(2) . 1_655 ? S(4) C(24) 3.437(3) . 1_655 ? S(6) C(1) 2.798(2) . 1_655 ? O(1) C(23) 3.214(4) . 1_655 ? O(1) C(27) 3.373(5) . 1_565 ? O(1) C(24) 3.496(4) . 1_655 ? O(2) C(23) 3.204(4) . 1_655 ? O(2) C(42) 3.233(4) . 1_565 ? O(2) C(41) 3.248(4) . 1_565 ? O(2) C(24) 3.492(4) . 1_655 ? O(3) C(24) 3.281(4) . 1_655 ? N(1) C(23) 3.172(4) . 1_655 ? N(1) C(24) 3.205(4) . 1_655 ? C(4) C(19) 3.338(3) . 1_655 ? C(4) C(24) 3.540(4) . 1_655 ? C(8) C(28) 3.573(5) . 1_565 ? C(9) C(28) 3.392(5) . 1_565 ? C(9) C(29) 3.547(5) . 1_565 ? C(19) C(21) 3.429(4) . 2_466 ? C(19) C(20) 3.565(3) . 2_466 ? C(20) C(20) 3.521(5) . 2_466 ? C(35) C(35) 3.363(5) . 2_667 ? C(38) C(38) 3.447(6) . 2_657 ? C(38) C(39) 3.581(4) . 2_657 ? #------------------------------------------------------------------------------