# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2001 # CCDC Number: 440/234 data_General _audit_creation_date 'Thu Mar 9 20:27:21 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 ' New J. Chem.' _publ_requested_category ' CM' _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. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; _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_[Ag3(pyCH2NHCH2CH2CH2NHCH2 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C31 H41.50 Ag3 Cl3 N8.50 O12 ' _chemical_formula_moiety 'C31 H40 Ag3 Cl3 N8.50 O2 ' _chemical_formula_weight 1155.18 _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 13.612(2) _cell_length_b 15.789(4) _cell_length_c 10.172(4) _cell_angle_alpha 100.50(3) _cell_angle_beta 102.23(2) _cell_angle_gamma 97.16(2) _cell_volume 2070(1) _cell_formula_units_Z 2 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 15.0 _cell_measurement_theta_max 16.7 _cell_measurement_temperature 298.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'plate' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.500 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.853 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 1.663 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.449 _exptl_absorpt_correction_T_max 0.847 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 10049 _diffrn_reflns_av_R_equivalents 0.022 _diffrn_reflns_theta_max 27.51 _diffrn_measured_fraction_theta_max 1.0000 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 1.0000 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 1.21 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 0.0 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 9511 _reflns_number_gt 4002 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0421 _refine_ls_wR_factor_ref 0.1517 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 9511 _refine_ls_number_parameters 513 _refine_ls_goodness_of_fit_ref 1.063 _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 0.0085 _refine_diff_density_max 0.95 _refine_diff_density_min -0.82 _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 '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) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Ag' 'Ag' -0.897 1.101 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cl' 'Cl' 0.148 0.159 ;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) ; #------------------------------------------------------------------------------ # 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 0.65232(4) 0.38757(4) 1.31766(7) 0.0694(2) Uani 1.00 d . . . Ag(2) Ag 0.21719(4) 0.19245(4) 0.87693(6) 0.0604(2) Uani 1.00 d . . . Ag(3) Ag 0.49803(6) 0.01378(6) 1.34858(7) 0.0985(3) Uani 1.00 d . . . Cl(1) Cl 0.8638(2) 0.0575(1) 0.1700(2) 0.0695(6) Uani 1.00 d . . . Cl(2) Cl 0.2343(2) 0.4312(1) 0.8226(3) 0.0813(7) Uani 1.00 d . . . Cl(3) Cl 0.6565(2) 0.2291(2) 0.6121(3) 0.0831(7) Uani 1.00 d . . . O(11) O 0.8643(6) 0.1229(4) 0.2843(7) 0.122(3) Uani 1.00 d . . . O(12) O 0.7730(5) -0.0022(5) 0.1266(7) 0.124(3) Uani 1.00 d . . . O(13) O 0.8840(6) 0.0957(4) 0.0612(7) 0.117(3) Uani 1.00 d . . . O(14) O 0.9425(6) 0.0108(5) 0.2166(10) 0.144(3) Uani 1.00 d . . . O(21) O 0.2242(5) 0.3848(4) 0.9233(7) 0.115(3) Uani 1.00 d . . . O(22) O 0.152(1) 0.462(1) 0.773(2) 0.303(9) Uani 1.00 d . . . O(23) O 0.249(1) 0.3739(8) 0.718(1) 0.257(7) Uani 1.00 d . . . O(24) O 0.309(1) 0.4910(8) 0.859(1) 0.304(7) Uani 1.00 d . . . O(31) O 0.6484(6) 0.1566(4) 0.6738(8) 0.122(3) Uani 1.00 d . . . O(32) O 0.5886(8) 0.2839(6) 0.644(1) 0.175(5) Uani 1.00 d . . . O(33) O 0.6296(9) 0.2057(6) 0.4691(9) 0.184(5) Uani 1.00 d . . . O(34) O 0.7521(6) 0.2740(8) 0.652(1) 0.245(6) Uani 1.00 d . . . N(5) N 0.898(3) 0.435(2) 0.882(4) 0.253(9) Uiso 0.50 d P . . N(11) N 0.7848(4) 0.4406(3) 1.5208(6) 0.054(2) Uani 1.00 d . . . N(12) N 0.5035(4) 0.5872(4) 1.6684(6) 0.059(2) Uani 1.00 d . . . N(21) N 0.7433(4) 0.2936(3) 1.2173(6) 0.053(2) Uani 1.00 d . . . N(22) N 0.3876(4) 0.2108(4) 0.9318(6) 0.059(2) Uani 1.00 d . . . N(31) N 0.0767(4) 0.1638(3) 0.6833(5) 0.053(2) Uani 1.00 d . . . N(32) N 0.3718(5) 0.0433(5) 0.5940(7) 0.075(2) Uani 1.00 d . . . N(41) N 0.0916(4) 0.1879(3) 1.0018(5) 0.051(2) Uani 1.00 d . . . N(42) N 0.3763(5) 0.0760(5) 1.2730(6) 0.072(2) Uani 1.00 d . . . C(1) C 0.8887(4) 0.4311(5) 1.5009(7) 0.057(2) Uani 1.00 d . . . C(2) C 0.8932(5) 0.3406(5) 1.4187(8) 0.060(2) Uani 1.00 d . . . C(3) C 0.8548(4) 0.3234(4) 1.2683(8) 0.055(2) Uani 1.00 d . . . C(4) C -0.0088(5) 0.2097(5) 0.6938(8) 0.064(2) Uani 1.00 d . . . C(5) C -0.0535(5) 0.1961(6) 0.8116(9) 0.074(3) Uani 1.00 d . . . C(6) C 0.0114(5) 0.2391(5) 0.9544(8) 0.067(2) Uani 1.00 d . . . C(10) C 0.7903(5) 0.5307(5) 1.5978(9) 0.074(2) Uani 1.00 d . . . C(11) C 0.6885(5) 0.5487(4) 1.6221(8) 0.057(2) Uani 1.00 d . . . C(12) C 0.6264(5) 0.5887(5) 1.5363(8) 0.062(2) Uani 1.00 d . . . C(13) C 0.5361(5) 0.6078(4) 1.5632(8) 0.060(2) Uani 1.00 d . . . C(14) C 0.5619(5) 0.5484(5) 1.7533(7) 0.065(2) Uani 1.00 d . . . C(15) C 0.6543(6) 0.5282(5) 1.7322(8) 0.068(2) Uani 1.00 d . . . C(20) C 0.7131(5) 0.2652(5) 1.0684(8) 0.073(2) Uani 1.00 d . . . C(21) C 0.6001(5) 0.2440(5) 1.0165(7) 0.062(2) Uani 1.00 d . . . C(22) C 0.5439(6) 0.3090(5) 0.9850(9) 0.074(3) Uani 1.00 d . . . C(23) C 0.4409(6) 0.2895(5) 0.9440(8) 0.069(2) Uani 1.00 d . . . C(24) C 0.4399(5) 0.1471(5) 0.9587(8) 0.064(2) Uani 1.00 d . . . C(25) C 0.5448(5) 0.1622(5) 1.0017(8) 0.068(2) Uani 1.00 d . . . C(30) C 0.1075(6) 0.1663(6) 0.5536(8) 0.075(3) Uani 1.00 d . . . C(31) C 0.1984(5) 0.1228(5) 0.5549(7) 0.061(2) Uani 1.00 d . . . C(32) C 0.1911(6) 0.0328(5) 0.5363(9) 0.075(3) Uani 1.00 d . . . C(33) C 0.2785(7) -0.0036(5) 0.5591(9) 0.075(3) Uani 1.00 d . . . C(34) C 0.3797(6) 0.1300(6) 0.6062(8) 0.073(3) Uani 1.00 d . . . C(35) C 0.2950(6) 0.1708(5) 0.5875(8) 0.070(3) Uani 1.00 d . . . C(40) C 0.1312(6) 0.2133(5) 1.1510(8) 0.068(2) Uani 1.00 d . . . C(41) C 0.2168(5) 0.1642(5) 1.1954(6) 0.055(2) Uani 1.00 d . . . C(42) C 0.1980(6) 0.0783(5) 1.1977(7) 0.067(2) Uani 1.00 d . . . C(43) C 0.2789(7) 0.0353(5) 1.2350(8) 0.073(3) Uani 1.00 d . . . C(44) C 0.3932(6) 0.1596(7) 1.2678(8) 0.080(3) Uani 1.00 d . . . C(45) C 0.3173(6) 0.2057(5) 1.2280(7) 0.066(2) Uani 1.00 d . . . C(51) C 0.961(1) 0.481(1) 0.940(2) 0.168(6) Uiso 1.00 d . . . H(1) H 0.7728 0.4024 1.5838 0.0692 Uiso 1.00 calc . . . H(2) H 0.7304 0.2407 1.2505 0.0646 Uiso 1.00 calc . . . H(3) H 0.0469 0.1030 0.6719 0.0650 Uiso 1.00 calc . . . H(4) H 0.0577 0.1277 0.9823 0.0616 Uiso 1.00 calc . . . H(5) H 0.9080 0.4746 1.4511 0.0695 Uiso 1.00 calc . . . H(6) H 0.9365 0.4441 1.5888 0.0695 Uiso 1.00 calc . . . H(7) H 0.9628 0.3304 1.4392 0.0711 Uiso 1.00 calc . . . H(8) H 0.8536 0.2974 1.4517 0.0711 Uiso 1.00 calc . . . H(9) H 0.8895 0.2814 1.2245 0.0666 Uiso 1.00 calc . . . H(10) H 0.8714 0.3774 1.2388 0.0666 Uiso 1.00 calc . . . H(11) H 0.0168 0.2719 0.7063 0.0764 Uiso 1.00 calc . . . H(12) H -0.0597 0.1932 0.6085 0.0764 Uiso 1.00 calc . . . H(13) H -0.1184 0.2160 0.8007 0.0873 Uiso 1.00 calc . . . H(14) H -0.0670 0.1341 0.8072 0.0873 Uiso 1.00 calc . . . H(15) H -0.0304 0.2468 1.0195 0.0835 Uiso 1.00 calc . . . H(16) H 0.0444 0.2964 0.9524 0.0835 Uiso 1.00 calc . . . H(17) H 0.8394 0.5421 1.6854 0.0907 Uiso 1.00 calc . . . H(18) H 0.8136 0.5713 1.5463 0.0907 Uiso 1.00 calc . . . H(19) H 0.7401 0.3111 1.0280 0.0881 Uiso 1.00 calc . . . H(20) H 0.7427 0.2147 1.0393 0.0881 Uiso 1.00 calc . . . H(21) H 0.0530 0.1384 0.4758 0.0928 Uiso 1.00 calc . . . H(22) H 0.1244 0.2266 0.5478 0.0928 Uiso 1.00 calc . . . H(23) H 0.1563 0.2751 1.1790 0.0830 Uiso 1.00 calc . . . H(24) H 0.0783 0.2008 1.1987 0.0830 Uiso 1.00 calc . . . H(25) H 0.6476 0.6049 1.4580 0.0781 Uiso 1.00 calc . . . H(26) H 0.4941 0.6372 1.5036 0.0718 Uiso 1.00 calc . . . H(27) H 0.5390 0.5347 1.8326 0.0805 Uiso 1.00 calc . . . H(28) H 0.6942 0.4987 1.7940 0.0804 Uiso 1.00 calc . . . H(29) H 0.5791 0.3677 0.9933 0.0902 Uiso 1.00 calc . . . H(30) H 0.4032 0.3353 0.9220 0.0815 Uiso 1.00 calc . . . H(31) H 0.4028 0.0887 0.9454 0.0758 Uiso 1.00 calc . . . H(32) H 0.5797 0.1153 1.0232 0.0836 Uiso 1.00 calc . . . H(33) H 0.1245 -0.0050 0.5099 0.0883 Uiso 1.00 calc . . . H(34) H 0.2711 -0.0673 0.5457 0.0883 Uiso 1.00 calc . . . H(35) H 0.4475 0.1649 0.6301 0.0870 Uiso 1.00 calc . . . H(36) H 0.3037 0.2347 0.5988 0.0877 Uiso 1.00 calc . . . H(37) H 0.1291 0.0476 1.1718 0.0802 Uiso 1.00 calc . . . H(38) H 0.2648 -0.0259 1.2343 0.0888 Uiso 1.00 calc . . . H(39) H 0.4628 0.1907 1.2960 0.0931 Uiso 1.00 calc . . . H(40) H 0.3329 0.2660 1.2229 0.0802 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) 0.0352(3) 0.0758(4) 0.0924(4) 0.0179(3) 0.0133(3) 0.0026(3) Ag(2) 0.0373(3) 0.0822(4) 0.0603(3) 0.0186(2) 0.0063(2) 0.0124(3) Ag(3) 0.0880(5) 0.1571(7) 0.0760(4) 0.0707(5) 0.0305(4) 0.0439(4) Cl(1) 0.078(1) 0.051(1) 0.077(1) 0.0031(9) 0.022(1) 0.0098(9) Cl(2) 0.094(2) 0.065(1) 0.102(2) 0.031(1) 0.034(1) 0.036(1) Cl(3) 0.052(1) 0.094(2) 0.115(2) 0.019(1) 0.016(1) 0.053(1) O(11) 0.188(8) 0.069(4) 0.101(5) 0.020(4) 0.043(5) -0.009(3) O(12) 0.092(5) 0.135(6) 0.121(5) -0.045(4) 0.023(4) 0.011(4) O(13) 0.151(7) 0.105(5) 0.103(5) -0.008(4) 0.054(5) 0.038(4) O(14) 0.114(6) 0.109(5) 0.228(10) 0.044(5) 0.048(6) 0.059(6) O(21) 0.119(6) 0.120(5) 0.138(6) 0.035(4) 0.050(5) 0.077(5) O(22) 0.25(1) 0.39(2) 0.45(2) 0.23(1) 0.16(2) 0.33(2) O(23) 0.43(2) 0.23(1) 0.171(10) 0.12(1) 0.16(1) 0.031(9) O(24) 0.34(2) 0.19(1) 0.27(2) -0.18(1) -0.09(1) 0.11(1) O(31) 0.126(6) 0.103(5) 0.188(7) 0.052(4) 0.076(5) 0.093(5) O(32) 0.204(10) 0.147(7) 0.24(1) 0.108(7) 0.102(9) 0.095(7) O(33) 0.26(1) 0.179(9) 0.109(7) 0.057(8) 0.006(7) 0.041(6) O(34) 0.067(5) 0.33(1) 0.36(2) -0.024(7) -0.024(7) 0.27(1) N(11) 0.035(3) 0.052(3) 0.075(4) 0.010(2) 0.012(3) 0.008(3) N(12) 0.034(3) 0.059(4) 0.074(4) 0.012(2) 0.005(3) -0.004(3) N(21) 0.035(3) 0.048(3) 0.076(4) 0.012(2) 0.014(3) 0.011(3) N(22) 0.043(3) 0.072(4) 0.056(3) 0.015(3) 0.003(3) 0.004(3) N(31) 0.038(3) 0.066(4) 0.054(3) 0.012(2) 0.003(2) 0.018(3) N(32) 0.067(4) 0.100(5) 0.071(4) 0.033(4) 0.029(3) 0.027(4) N(41) 0.045(3) 0.052(3) 0.058(3) 0.014(2) 0.013(3) 0.012(3) N(42) 0.071(4) 0.095(5) 0.060(4) 0.036(4) 0.020(3) 0.026(4) C(1) 0.029(3) 0.068(4) 0.069(4) 0.010(3) 0.007(3) 0.004(3) C(2) 0.038(3) 0.071(5) 0.075(5) 0.023(3) 0.010(3) 0.021(4) C(3) 0.033(3) 0.048(4) 0.083(5) 0.013(3) 0.014(3) 0.008(3) C(4) 0.048(4) 0.075(5) 0.078(5) 0.031(4) 0.007(4) 0.032(4) C(5) 0.043(4) 0.105(6) 0.093(6) 0.034(4) 0.020(4) 0.051(5) C(6) 0.054(4) 0.088(5) 0.076(5) 0.039(4) 0.029(4) 0.027(4) C(10) 0.040(4) 0.066(5) 0.102(6) 0.008(3) 0.013(4) -0.009(4) C(11) 0.039(3) 0.051(4) 0.075(5) 0.004(3) 0.018(3) -0.001(3) C(12) 0.049(4) 0.064(4) 0.069(5) 0.006(3) 0.012(3) 0.011(4) C(13) 0.045(4) 0.061(4) 0.070(5) 0.012(3) 0.008(3) 0.007(4) C(14) 0.051(4) 0.079(5) 0.064(5) 0.021(4) 0.011(3) 0.009(4) C(15) 0.056(4) 0.083(5) 0.063(5) 0.027(4) 0.006(4) 0.010(4) C(20) 0.037(3) 0.091(6) 0.085(6) 0.016(4) 0.014(4) 0.005(4) C(21) 0.043(4) 0.076(5) 0.064(4) 0.019(3) 0.014(3) -0.001(4) C(22) 0.054(4) 0.070(5) 0.093(6) 0.018(4) 0.010(4) 0.010(4) C(23) 0.057(4) 0.062(5) 0.085(6) 0.017(4) 0.007(4) 0.016(4) C(24) 0.041(4) 0.071(5) 0.074(5) 0.010(3) 0.009(3) 0.012(4) C(25) 0.047(4) 0.064(5) 0.080(5) 0.015(4) -0.001(4) -0.001(4) C(30) 0.061(5) 0.106(6) 0.062(5) 0.029(4) 0.006(4) 0.029(4) C(31) 0.052(4) 0.092(6) 0.041(4) 0.015(4) 0.009(3) 0.016(4) C(32) 0.069(5) 0.075(6) 0.086(6) 0.018(4) 0.029(4) 0.014(4) C(33) 0.075(6) 0.080(5) 0.088(6) 0.031(5) 0.039(5) 0.030(5) C(34) 0.053(4) 0.097(6) 0.071(5) 0.018(4) 0.023(4) 0.011(5) C(35) 0.078(5) 0.077(5) 0.060(5) 0.019(4) 0.021(4) 0.016(4) C(40) 0.070(5) 0.071(5) 0.067(5) 0.025(4) 0.021(4) 0.007(4) C(41) 0.067(5) 0.058(4) 0.039(4) 0.019(3) 0.011(3) 0.004(3) C(42) 0.061(5) 0.071(5) 0.066(5) 0.008(4) 0.005(4) 0.021(4) C(43) 0.094(6) 0.071(5) 0.065(5) 0.037(5) 0.021(5) 0.021(4) C(44) 0.055(5) 0.108(7) 0.069(5) 0.011(5) -0.003(4) 0.025(5) C(45) 0.067(5) 0.068(5) 0.057(4) 0.006(4) 0.002(4) 0.014(4) #------------------------------------------------------------------------------ _computing_data_collection 'WinAFC' _computing_cell_refinement 'WinAFC' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SHELXS97 _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) N(11) 2.374(5) . . yes Ag(1) N(12) 2.234(5) . 2_668 yes Ag(1) N(21) 2.284(5) . . yes Ag(2) N(22) 2.237(5) . . yes Ag(2) N(31) 2.368(5) . . yes Ag(2) N(41) 2.338(5) . . yes Ag(3) Ag(3) 3.179(1) . 2_658 yes Ag(3) N(32) 2.108(6) . 2_657 yes Ag(3) N(42) 2.108(6) . . yes Cl(1) O(11) 1.406(6) . . yes Cl(1) O(12) 1.392(6) . . yes Cl(1) O(13) 1.412(6) . . yes Cl(1) O(14) 1.422(8) . . yes Cl(2) O(21) 1.382(6) . . yes Cl(2) O(22) 1.32(1) . . yes Cl(2) O(23) 1.333(10) . . yes Cl(2) O(24) 1.237(10) . . yes Cl(3) O(31) 1.405(6) . . yes Cl(3) O(32) 1.390(8) . . yes Cl(3) O(33) 1.390(9) . . yes Cl(3) O(34) 1.342(8) . . yes N(5) C(51) 1.04(4) . . yes N(11) C(1) 1.492(7) . . yes N(11) C(10) 1.478(8) . . yes N(12) C(13) 1.320(9) . . yes N(12) C(14) 1.333(9) . . yes N(21) C(3) 1.481(7) . . yes N(21) C(20) 1.451(9) . . yes N(22) C(23) 1.329(9) . . yes N(22) C(24) 1.337(9) . . yes N(31) C(4) 1.457(8) . . yes N(31) C(30) 1.472(9) . . yes N(32) C(33) 1.330(10) . . yes N(32) C(34) 1.34(1) . . yes N(41) C(6) 1.489(8) . . yes N(41) C(40) 1.460(9) . . yes N(42) C(43) 1.34(1) . . yes N(42) C(44) 1.32(1) . . yes C(1) C(2) 1.534(10) . . yes C(2) C(3) 1.471(10) . . yes C(4) C(5) 1.49(1) . . yes C(5) C(6) 1.52(1) . . yes C(10) C(11) 1.510(9) . . yes C(11) C(12) 1.376(10) . . yes C(11) C(15) 1.375(10) . . yes C(12) C(13) 1.372(9) . . yes C(14) C(15) 1.386(9) . . yes C(20) C(21) 1.490(9) . . yes C(21) C(22) 1.398(10) . . yes C(21) C(25) 1.38(1) . . yes C(22) C(23) 1.354(10) . . yes C(24) C(25) 1.379(9) . . yes C(30) C(31) 1.487(10) . . yes C(31) C(32) 1.39(1) . . yes C(31) C(35) 1.37(1) . . yes C(32) C(33) 1.38(1) . . yes C(34) C(35) 1.38(1) . . yes C(40) C(41) 1.514(9) . . yes C(41) C(42) 1.354(9) . . yes C(41) C(45) 1.384(10) . . yes C(42) C(43) 1.39(1) . . yes C(44) C(45) 1.37(1) . . yes C(51) C(51) 1.42(3) . 2_767 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 N(11) Ag(1) N(12) 116.5(2) 1_555 . 2_668 yes N(11) Ag(1) N(21) 93.7(2) 1_555 . 1_555 yes N(12) Ag(1) N(21) 145.3(2) 2_668 . 1_555 yes N(22) Ag(2) N(31) 141.1(2) 1_555 . 1_555 yes N(22) Ag(2) N(41) 134.7(2) 1_555 . 1_555 yes N(31) Ag(2) N(41) 84.1(2) 1_555 . 1_555 yes Ag(3) Ag(3) N(32) 74.6(2) 2_658 . 2_657 yes Ag(3) Ag(3) N(42) 111.9(2) 2_658 . 1_555 yes N(32) Ag(3) N(42) 173.0(3) 2_657 . 1_555 yes O(11) Cl(1) O(12) 112.4(5) 1_555 . 1_555 yes O(11) Cl(1) O(13) 110.2(4) 1_555 . 1_555 yes O(11) Cl(1) O(14) 105.6(5) 1_555 . 1_555 yes O(12) Cl(1) O(13) 110.9(4) 1_555 . 1_555 yes O(12) Cl(1) O(14) 107.0(5) 1_555 . 1_555 yes O(13) Cl(1) O(14) 110.6(5) 1_555 . 1_555 yes O(21) Cl(2) O(22) 114.0(6) 1_555 . 1_555 yes O(21) Cl(2) O(23) 105.8(6) 1_555 . 1_555 yes O(21) Cl(2) O(24) 113.5(7) 1_555 . 1_555 yes O(22) Cl(2) O(23) 106(1) 1_555 . 1_555 yes O(22) Cl(2) O(24) 109.6(10) 1_555 . 1_555 yes O(23) Cl(2) O(24) 108(1) 1_555 . 1_555 yes O(31) Cl(3) O(32) 111.2(5) 1_555 . 1_555 yes O(31) Cl(3) O(33) 112.7(6) 1_555 . 1_555 yes O(31) Cl(3) O(34) 110.6(5) 1_555 . 1_555 yes O(32) Cl(3) O(33) 103.8(6) 1_555 . 1_555 yes O(32) Cl(3) O(34) 109.7(8) 1_555 . 1_555 yes O(33) Cl(3) O(34) 108.6(8) 1_555 . 1_555 yes Ag(1) N(11) C(1) 114.0(4) 1_555 . 1_555 yes Ag(1) N(11) C(10) 117.7(4) 1_555 . 1_555 yes C(1) N(11) C(10) 107.8(5) 1_555 . 1_555 yes Ag(1) N(12) C(13) 116.7(4) 2_668 . 1_555 yes Ag(1) N(12) C(14) 124.6(5) 2_668 . 1_555 yes C(13) N(12) C(14) 118.6(6) 1_555 . 1_555 yes Ag(1) N(21) C(3) 112.3(4) 1_555 . 1_555 yes Ag(1) N(21) C(20) 117.1(4) 1_555 . 1_555 yes C(3) N(21) C(20) 112.0(5) 1_555 . 1_555 yes Ag(2) N(22) C(23) 119.1(5) 1_555 . 1_555 yes Ag(2) N(22) C(24) 123.4(5) 1_555 . 1_555 yes C(23) N(22) C(24) 117.5(6) 1_555 . 1_555 yes Ag(2) N(31) C(4) 118.0(4) 1_555 . 1_555 yes Ag(2) N(31) C(30) 112.9(4) 1_555 . 1_555 yes C(4) N(31) C(30) 111.8(5) 1_555 . 1_555 yes Ag(3) N(32) C(33) 121.3(6) 2_657 . 1_555 yes Ag(3) N(32) C(34) 120.8(6) 2_657 . 1_555 yes C(33) N(32) C(34) 117.4(7) 1_555 . 1_555 yes Ag(2) N(41) C(6) 111.6(4) 1_555 . 1_555 yes Ag(2) N(41) C(40) 114.2(4) 1_555 . 1_555 yes C(6) N(41) C(40) 111.0(5) 1_555 . 1_555 yes Ag(3) N(42) C(43) 122.4(6) 1_555 . 1_555 yes Ag(3) N(42) C(44) 120.5(6) 1_555 . 1_555 yes C(43) N(42) C(44) 117.0(7) 1_555 . 1_555 yes N(11) C(1) C(2) 113.2(5) 1_555 . 1_555 yes C(1) C(2) C(3) 117.2(6) 1_555 . 1_555 yes N(21) C(3) C(2) 115.1(6) 1_555 . 1_555 yes N(31) C(4) C(5) 113.3(5) 1_555 . 1_555 yes C(4) C(5) C(6) 116.3(6) 1_555 . 1_555 yes N(41) C(6) C(5) 111.8(6) 1_555 . 1_555 yes N(11) C(10) C(11) 112.7(5) 1_555 . 1_555 yes C(10) C(11) C(12) 121.2(7) 1_555 . 1_555 yes C(10) C(11) C(15) 121.9(7) 1_555 . 1_555 yes C(12) C(11) C(15) 116.8(6) 1_555 . 1_555 yes C(11) C(12) C(13) 120.4(7) 1_555 . 1_555 yes N(12) C(13) C(12) 122.4(7) 1_555 . 1_555 yes N(12) C(14) C(15) 121.7(7) 1_555 . 1_555 yes C(11) C(15) C(14) 120.1(7) 1_555 . 1_555 yes N(21) C(20) C(21) 111.8(6) 1_555 . 1_555 yes C(20) C(21) C(22) 120.5(7) 1_555 . 1_555 yes C(20) C(21) C(25) 123.2(7) 1_555 . 1_555 yes C(22) C(21) C(25) 116.3(6) 1_555 . 1_555 yes C(21) C(22) C(23) 119.7(7) 1_555 . 1_555 yes N(22) C(23) C(22) 123.9(7) 1_555 . 1_555 yes N(22) C(24) C(25) 121.9(7) 1_555 . 1_555 yes C(21) C(25) C(24) 120.8(7) 1_555 . 1_555 yes N(31) C(30) C(31) 108.2(5) 1_555 . 1_555 yes C(30) C(31) C(32) 121.9(7) 1_555 . 1_555 yes C(30) C(31) C(35) 121.1(7) 1_555 . 1_555 yes C(32) C(31) C(35) 116.7(7) 1_555 . 1_555 yes C(31) C(32) C(33) 119.8(7) 1_555 . 1_555 yes N(32) C(33) C(32) 123.2(8) 1_555 . 1_555 yes N(32) C(34) C(35) 122.2(7) 1_555 . 1_555 yes C(31) C(35) C(34) 120.6(7) 1_555 . 1_555 yes N(41) C(40) C(41) 109.9(5) 1_555 . 1_555 yes C(40) C(41) C(42) 121.4(7) 1_555 . 1_555 yes C(40) C(41) C(45) 120.1(7) 1_555 . 1_555 yes C(42) C(41) C(45) 118.4(7) 1_555 . 1_555 yes C(41) C(42) C(43) 119.5(7) 1_555 . 1_555 yes N(42) C(43) C(42) 122.5(7) 1_555 . 1_555 yes N(42) C(44) C(45) 123.7(7) 1_555 . 1_555 yes C(41) C(45) C(44) 118.8(7) 1_555 . 1_555 yes N(5) C(51) C(51) 153(3) 1_555 . 2_767 yes #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Ag(1) N(11) C(1) C(2) -46.0(7) 1_555 1_555 1_555 1_555 yes Ag(1) N(11) C(10) C(11) 48.4(8) 1_555 1_555 1_555 1_555 yes Ag(1) N(12) C(13) C(12) 174.3(5) 1_555 2_668 2_668 2_668 yes Ag(1) N(12) C(14) C(15) -174.5(5) 1_555 2_668 2_668 2_668 yes Ag(1) N(21) C(3) C(2) 54.7(6) 1_555 1_555 1_555 1_555 yes Ag(1) N(21) C(20) C(21) -42.3(8) 1_555 1_555 1_555 1_555 yes Ag(2) N(22) C(23) C(22) 175.7(7) 1_555 1_555 1_555 1_555 yes Ag(2) N(22) C(24) C(25) -175.3(6) 1_555 1_555 1_555 1_555 yes Ag(2) N(31) C(4) C(5) -56.3(7) 1_555 1_555 1_555 1_555 yes Ag(2) N(31) C(30) C(31) 40.9(7) 1_555 1_555 1_555 1_555 yes Ag(2) N(41) C(6) C(5) 69.5(6) 1_555 1_555 1_555 1_555 yes Ag(2) N(41) C(40) C(41) -49.4(7) 1_555 1_555 1_555 1_555 yes Ag(3) Ag(3) N(42) C(43) 72.5(6) 1_555 2_658 2_658 2_658 yes Ag(3) Ag(3) N(42) C(44) -104.1(6) 1_555 2_658 2_658 2_658 yes Ag(3) N(32) C(33) C(32) -172.3(6) 1_555 2_657 2_657 2_657 yes Ag(3) N(32) C(34) C(35) 171.0(6) 1_555 2_657 2_657 2_657 yes Ag(3) N(42) C(43) C(42) 173.7(5) 1_555 1_555 1_555 1_555 yes Ag(3) N(42) C(44) C(45) -175.8(6) 1_555 1_555 1_555 1_555 yes N(5) C(51) C(51) N(5) -180.0 1_555 1_555 2_767 2_767 yes N(11) Ag(1) N(12) C(13) -49.4(5) 1_555 1_555 2_668 2_668 yes N(11) Ag(1) N(12) C(14) 126.3(5) 1_555 1_555 2_668 2_668 yes N(11) Ag(1) N(21) C(3) -26.5(4) 1_555 1_555 1_555 1_555 yes N(11) Ag(1) N(21) C(20) -158.2(5) 1_555 1_555 1_555 1_555 yes N(11) C(1) C(2) C(3) 78.3(8) 1_555 1_555 1_555 1_555 yes N(11) C(10) C(11) C(12) -96.4(8) 1_555 1_555 1_555 1_555 yes N(11) C(10) C(11) C(15) 85.3(9) 1_555 1_555 1_555 1_555 yes N(12) Ag(1) N(11) C(1) 173.3(4) 1_555 2_668 2_668 2_668 yes N(12) Ag(1) N(11) C(10) 45.6(5) 1_555 2_668 2_668 2_668 yes N(12) Ag(1) N(21) C(3) 178.1(4) 1_555 2_668 2_668 2_668 yes N(12) Ag(1) N(21) C(20) -50.3(6) 1_555 2_668 2_668 2_668 yes N(12) C(13) C(12) C(11) -1(1) 1_555 1_555 1_555 1_555 yes N(12) C(14) C(15) C(11) 0(1) 1_555 1_555 1_555 1_555 yes N(21) Ag(1) N(11) C(1) 24.3(4) 1_555 1_555 1_555 1_555 yes N(21) Ag(1) N(11) C(10) 152.0(5) 1_555 1_555 1_555 1_555 yes N(21) Ag(1) N(12) C(13) 98.5(6) 1_555 1_555 2_668 2_668 yes N(21) Ag(1) N(12) C(14) -85.8(7) 1_555 1_555 2_668 2_668 yes N(21) C(3) C(2) C(1) -84.8(7) 1_555 1_555 1_555 1_555 yes N(21) C(20) C(21) C(22) 88.2(9) 1_555 1_555 1_555 1_555 yes N(21) C(20) C(21) C(25) -89.2(9) 1_555 1_555 1_555 1_555 yes N(22) Ag(2) N(31) C(4) -140.8(5) 1_555 1_555 1_555 1_555 yes N(22) Ag(2) N(31) C(30) -7.9(6) 1_555 1_555 1_555 1_555 yes N(22) Ag(2) N(41) C(6) 136.2(4) 1_555 1_555 1_555 1_555 yes N(22) Ag(2) N(41) C(40) 9.4(5) 1_555 1_555 1_555 1_555 yes N(22) C(23) C(22) C(21) 0(1) 1_555 1_555 1_555 1_555 yes N(22) C(24) C(25) C(21) -1(1) 1_555 1_555 1_555 1_555 yes N(31) Ag(2) N(22) C(23) 85.2(6) 1_555 1_555 1_555 1_555 yes N(31) Ag(2) N(22) C(24) -97.6(6) 1_555 1_555 1_555 1_555 yes N(31) Ag(2) N(41) C(6) -45.9(4) 1_555 1_555 1_555 1_555 yes N(31) Ag(2) N(41) C(40) -172.8(4) 1_555 1_555 1_555 1_555 yes N(31) C(4) C(5) C(6) 70.2(8) 1_555 1_555 1_555 1_555 yes N(31) C(30) C(31) C(32) 73.7(9) 1_555 1_555 1_555 1_555 yes N(31) C(30) C(31) C(35) -100.1(8) 1_555 1_555 1_555 1_555 yes N(32) C(33) C(32) C(31) -2(1) 1_555 1_555 1_555 1_555 yes N(32) C(34) C(35) C(31) 0(1) 1_555 1_555 1_555 1_555 yes N(41) Ag(2) N(22) C(23) -98.2(6) 1_555 1_555 1_555 1_555 yes N(41) Ag(2) N(22) C(24) 79.1(6) 1_555 1_555 1_555 1_555 yes N(41) Ag(2) N(31) C(4) 41.6(5) 1_555 1_555 1_555 1_555 yes N(41) Ag(2) N(31) C(30) 174.4(5) 1_555 1_555 1_555 1_555 yes N(41) C(6) C(5) C(4) -79.7(8) 1_555 1_555 1_555 1_555 yes N(41) C(40) C(41) C(42) -73.9(8) 1_555 1_555 1_555 1_555 yes N(41) C(40) C(41) C(45) 102.8(7) 1_555 1_555 1_555 1_555 yes N(42) C(43) C(42) C(41) 1(1) 1_555 1_555 1_555 1_555 yes N(42) C(44) C(45) C(41) 2(1) 1_555 1_555 1_555 1_555 yes C(1) N(11) C(10) C(11) 179.0(6) 1_555 1_555 1_555 1_555 yes C(2) C(1) N(11) C(10) -178.6(6) 1_555 1_555 1_555 1_555 yes C(2) C(3) N(21) C(20) -171.1(6) 1_555 1_555 1_555 1_555 yes C(3) N(21) C(20) C(21) -174.1(6) 1_555 1_555 1_555 1_555 yes C(4) N(31) C(30) C(31) 176.7(6) 1_555 1_555 1_555 1_555 yes C(5) C(4) N(31) C(30) 170.3(6) 1_555 1_555 1_555 1_555 yes C(5) C(6) N(41) C(40) -161.9(6) 1_555 1_555 1_555 1_555 yes C(6) N(41) C(40) C(41) -176.6(6) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) -177.3(6) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(15) C(14) 177.9(7) 1_555 1_555 1_555 1_555 yes C(12) C(11) C(15) C(14) 0(1) 1_555 1_555 1_555 1_555 yes C(12) C(13) N(12) C(14) 1(1) 1_555 1_555 1_555 1_555 yes C(13) N(12) C(14) C(15) -1(1) 1_555 1_555 1_555 1_555 yes C(13) C(12) C(11) C(15) 1(1) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(22) C(23) -177.0(7) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(25) C(24) 177.2(7) 1_555 1_555 1_555 1_555 yes C(22) C(21) C(25) C(24) 0(1) 1_555 1_555 1_555 1_555 yes C(22) C(23) N(22) C(24) -1(1) 1_555 1_555 1_555 1_555 yes C(23) N(22) C(24) C(25) 2(1) 1_555 1_555 1_555 1_555 yes C(23) C(22) C(21) C(25) 0(1) 1_555 1_555 1_555 1_555 yes C(30) C(31) C(32) C(33) -170.1(7) 1_555 1_555 1_555 1_555 yes C(30) C(31) C(35) C(34) 171.4(7) 1_555 1_555 1_555 1_555 yes C(32) C(31) C(35) C(34) -2(1) 1_555 1_555 1_555 1_555 yes C(32) C(33) N(32) C(34) 0(1) 1_555 1_555 1_555 1_555 yes C(33) N(32) C(34) C(35) 1(1) 1_555 1_555 1_555 1_555 yes C(33) C(32) C(31) C(35) 3(1) 1_555 1_555 1_555 1_555 yes C(40) C(41) C(42) C(43) 178.0(7) 1_555 1_555 1_555 1_555 yes C(40) C(41) C(45) C(44) -180.0(7) 1_555 1_555 1_555 1_555 yes C(42) C(41) C(45) C(44) -3(1) 1_555 1_555 1_555 1_555 yes C(42) C(43) N(42) C(44) -2(1) 1_555 1_555 1_555 1_555 yes C(43) N(42) C(44) C(45) 0(1) 1_555 1_555 1_555 1_555 yes C(43) C(42) C(41) C(45) 1(1) 1_555 1_555 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(3) Ag(3) 3.179(1) . 2_658 ? Ag(1) O(24) 2.93(1) . 2_667 ? Ag(1) O(33) 3.508(10) . 1_556 ? Ag(2) O(21) 2.973(7) . . ? Ag(2) O(12) 3.017(8) . 2_656 ? Ag(2) O(14) 3.493(8) . 2_656 ? Ag(2) O(23) 3.56(1) . . ? Ag(3) O(31) 3.084(7) . 2_657 ? Ag(3) O(33) 3.20(1) . 1_556 ? Ag(3) N(32) 3.316(6) . 1_556 ? O(11) C(3) 3.217(9) . 1_554 ? O(11) C(33) 3.37(1) . 2_656 ? O(11) C(2) 3.400(9) . 1_554 ? O(11) C(32) 3.42(1) . 2_656 ? O(11) N(21) 3.428(9) . 1_554 ? O(12) C(24) 3.308(9) . 2_656 ? O(12) C(33) 3.40(1) . 2_656 ? O(12) C(42) 3.42(1) . 2_656 ? O(12) C(32) 3.49(1) . 2_656 ? O(12) C(43) 3.52(1) . 2_656 ? O(12) N(22) 3.594(9) . 2_656 ? O(13) C(6) 3.168(10) . 1_654 ? O(13) N(41) 3.238(8) . 1_654 ? O(13) C(42) 3.33(1) . 2_656 ? O(13) C(5) 3.424(10) . 1_654 ? O(13) C(43) 3.47(1) . 2_656 ? O(13) C(40) 3.48(1) . 1_654 ? O(14) N(31) 3.110(9) . 2_656 ? O(14) N(41) 3.414(10) . 2_656 ? O(14) C(32) 3.52(1) . 2_656 ? O(14) C(42) 3.56(1) . 1_654 ? O(21) C(23) 3.459(10) . . ? O(21) C(15) 3.48(1) . 2_668 ? O(21) C(6) 3.57(1) . . ? O(22) C(51) 3.41(2) . 1_455 ? O(22) C(1) 3.50(1) . 2_667 ? O(22) C(3) 3.50(1) . 2_667 ? O(22) C(51) 3.60(2) . 2_667 ? O(23) C(35) 3.43(1) . . ? O(23) C(12) 3.48(1) . 2_667 ? O(23) C(30) 3.51(2) . . ? O(24) C(22) 3.43(1) . 2_667 ? O(31) C(33) 3.46(1) . 2_656 ? O(31) C(43) 3.522(9) . 2_657 ? O(31) C(34) 3.53(1) . . ? O(32) C(13) 3.28(1) . 2_667 ? O(32) C(34) 3.41(1) . . ? O(33) C(44) 3.34(1) . 1_554 ? O(33) C(33) 3.56(1) . 2_656 ? O(34) N(11) 3.187(10) . 1_554 ? O(34) N(5) 3.24(4) . . ? O(34) C(5) 3.30(1) . 1_655 ? O(34) C(4) 3.49(1) . 1_655 ? O(34) C(2) 3.58(1) . 1_554 ? N(32) N(42) 3.410(9) . 1_554 ? N(32) C(43) 3.576(10) . 1_554 ? N(42) C(34) 3.330(10) . 1_556 ? C(1) C(1) 3.51(1) . 2_768 ? C(31) C(42) 3.571(10) . 1_554 ? C(32) C(43) 3.52(1) . 1_554 ? C(33) C(43) 3.46(1) . 1_554 ? C(34) C(44) 3.60(1) . 1_554 ? #------------------------------------------------------------------------------