# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Masahiko Maekawa' _publ_contact_author_address ; Research Institute for Science and Technology Kinki University 3-4-1, Kowakae Higashi-Osaka Osaka 577-8502 JAPAN ; _publ_contact_author_email MAEKAWA@RIST.KINDAI.AC.JP _publ_section_title ; Sandwich-shaped silver(I) metallomacrocycles: The first encapsulation of a XF62- (X=Si, Ge and Sn) anion into two Ag metallomacrocycles ; loop_ _publ_author_name 'Masahiko Maekawa' 'Susumu Kitagawa' 'T. Kuroda-Sowa' 'Megumu Munakata' # Attachment 'revised cifs-B518411H.cif' #--------------------------------------------------------------------- data_{[Ag4(pprd)4]2(SiF6)}(BF4)6_8MeNO2 _database_code_depnum_ccdc_archive 'CCDC 293736' #(Complex 2a; Preparation method 1) CCDC-293736 # CHEMICAL DATA _chemical_formula_sum 'C80 H80 Ag8 B6 F30 N32 O16 Si ' _chemical_formula_moiety ; '2(C36 H28 Ag4 N12 4+), 6(B F4 -), (Si F6 2-), 8(C H3 N O2) ' ; _chemical_formula_weight 3271.56 _chemical_melting_point ? #----------------------------------------------------------------- # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-P 1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 12.258(5) _cell_length_b 14.979(6) _cell_length_c 15.422(6) _cell_angle_alpha 93.365(4) _cell_angle_beta 103.919(5) _cell_angle_gamma 100.868(5) _cell_volume 2683(1) _cell_formula_units_Z 1 _cell_measurement_reflns_used 7262 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 150.2 #------------------------------------------------------------------------------ _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.150 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 2.024 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1602.00 _exptl_absorpt_coefficient_mu 1.565 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Jacobson, 1998)' _exptl_absorpt_correction_T_min 0.707 _exptl_absorpt_correction_T_max 0.791 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.62 _diffrn_reflns_number 20952 _diffrn_reflns_av_R_equivalents 0.025 _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 1.00 _diffrn_measured_fraction_theta_full 1.00 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement was carried out 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 11730 _reflns_number_gt 8891 _reflns_threshold_expression >2.0sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0442 _refine_ls_wR_factor_ref 0.0996 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 11730 _refine_ls_number_parameters 785 _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.0413P)^2^+2.2132P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max -0.0010 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0000 _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_diff_density_max 1.08 _refine_diff_density_min -0.64 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 6.1.1.4) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Ag Ag -0.897 1.101 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; B B 0.001 0.001 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Si Si 0.082 0.070 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #------------------------------------------------------------------------------ # 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag(1) Ag 0.40389(3) 0.76521(2) 0.59335(2) 0.02855(9) Uani 1.00 1 d . . . Ag(2) Ag 0.73965(3) 0.66167(2) 0.37704(2) 0.03214(9) Uani 1.00 1 d . . . Ag(3) Ag 0.81599(3) 0.32102(2) 0.59273(2) 0.02988(9) Uani 1.00 1 d . . . Ag(4) Ag 0.47655(3) 0.42883(2) 0.80075(2) 0.02908(9) Uani 1.00 1 d . . . Si(1) Si 0.5000 0.5000 0.5000 0.0213(3) Uani 1.00 2 d S . . F(1) F -0.0516(4) 0.7260(3) 0.9256(3) 0.094(1) Uani 1.00 1 d . . . F(2) F 0.0531(3) 0.6726(2) 0.8401(2) 0.0583(8) Uani 1.00 1 d . . . F(3) F 0.1174(4) 0.6976(4) 0.9876(3) 0.114(2) Uani 1.00 1 d . . . F(4) F -0.0264(4) 0.5834(3) 0.9272(3) 0.102(2) Uani 1.00 1 d . . . F(5) F 0.5440(4) 0.8448(6) 0.0595(4) 0.199(4) Uani 1.00 1 d . . . F(6) F 0.6639(7) 0.9238(3) 0.1828(4) 0.177(3) Uani 1.00 1 d . . . F(7) F 0.7292(4) 0.8644(4) 0.0786(3) 0.118(2) Uani 1.00 1 d . . . F(8) F 0.6354(3) 0.7759(2) 0.1621(2) 0.0552(8) Uani 1.00 1 d . . . F(9) F 0.9116(3) 0.8528(2) 0.6531(2) 0.0612(9) Uani 1.00 1 d . . . F(10) F 1.0785(2) 0.8117(2) 0.6479(2) 0.0459(7) Uani 1.00 1 d . . . F(11) F 0.9269(3) 0.7706(3) 0.5296(2) 0.073(1) Uani 1.00 1 d . . . F(12) F 1.0144(3) 0.9190(2) 0.5636(3) 0.080(1) Uani 1.00 1 d . . . F(13) F 0.4307(2) 0.5859(2) 0.5112(2) 0.0323(6) Uani 1.00 1 d . . . F(14) F 0.4775(2) 0.4635(2) 0.5968(2) 0.0345(6) Uani 1.00 1 d . . . F(15) F 0.6248(2) 0.5686(2) 0.5559(2) 0.0357(6) Uani 1.00 1 d . . . O(1) O 0.6502(4) 0.8300(3) 0.7252(3) 0.078(1) Uani 1.00 1 d . . . O(2) O 0.6167(4) 0.7642(3) 0.8367(3) 0.072(1) Uani 1.00 1 d . . . O(3) O 0.4189(4) 0.9186(2) 0.7437(2) 0.054(1) Uani 1.00 1 d . . . O(4) O 0.5852(4) 1.0072(3) 0.8006(2) 0.059(1) Uani 1.00 1 d . . . O(5) O 0.2468(4) 0.9069(4) 0.9893(4) 0.109(2) Uani 1.00 1 d . . . O(6) O 0.0870(5) 0.9487(3) 0.9679(3) 0.086(2) Uani 1.00 1 d . . . O(7) O 0.6961(3) 0.5709(3) 0.7575(2) 0.062(1) Uani 1.00 1 d . . . O(8) O 0.8135(3) 0.5191(2) 0.6952(3) 0.0467(9) Uani 1.00 1 d . . . N(1) N 0.5090(3) 0.7961(2) 0.4894(2) 0.0197(7) Uani 1.00 1 d . . . N(2) N 0.6421(3) 0.7615(2) 0.4100(2) 0.0217(7) Uani 1.00 1 d . . . N(3) N 0.3413(3) 0.8800(2) 0.5152(2) 0.0217(7) Uani 1.00 1 d . . . N(4) N 0.8206(3) 0.5331(2) 0.4091(2) 0.0207(7) Uani 1.00 1 d . . . N(5) N 0.8495(3) 0.4062(2) 0.4902(2) 0.0210(7) Uani 1.00 1 d . . . N(6) N 0.8385(3) 0.6357(2) 0.2713(2) 0.0246(7) Uani 1.00 1 d . . . N(7) N 0.7185(3) 0.2984(2) 0.7007(2) 0.0196(7) Uani 1.00 1 d . . . N(8) N 0.5870(3) 0.3372(2) 0.7781(2) 0.0224(7) Uani 1.00 1 d . . . N(9) N 0.8826(3) 0.2085(2) 0.6755(2) 0.0249(7) Uani 1.00 1 d . . . N(10) N 0.4066(3) 0.5593(2) 0.7823(2) 0.0192(7) Uani 1.00 1 d . . . N(11) N 0.3717(3) 0.6841(2) 0.6999(2) 0.0213(7) Uani 1.00 1 d . . . N(12) N 0.3868(3) 0.4515(2) 0.9153(2) 0.0216(7) Uani 1.00 1 d . . . N(13) N 0.6783(4) 0.8177(3) 0.8045(3) 0.052(1) Uani 1.00 1 d . . . N(14) N 0.4993(4) 0.9529(3) 0.8071(3) 0.041(1) Uani 1.00 1 d . . . N(15) N 0.1609(5) 0.9184(3) 0.9416(3) 0.054(1) Uani 1.00 1 d . . . N(16) N 0.7698(3) 0.5809(3) 0.7168(2) 0.0334(9) Uani 1.00 1 d . . . C(1) C 0.5870(3) 0.7499(3) 0.4749(3) 0.0220(8) Uani 1.00 1 d . . . C(2) C 0.6181(3) 0.8269(3) 0.3575(3) 0.0229(8) Uani 1.00 1 d . . . C(3) C 0.5386(3) 0.8785(3) 0.3678(3) 0.0213(8) Uani 1.00 1 d . . . C(4) C 0.4825(3) 0.8602(2) 0.4349(2) 0.0172(8) Uani 1.00 1 d . . . C(5) C 0.3914(3) 0.9074(3) 0.4502(2) 0.0171(8) Uani 1.00 1 d . . . C(6) C 0.3590(3) 0.9763(3) 0.3995(3) 0.0216(8) Uani 1.00 1 d . . . C(7) C 0.2728(3) 1.0176(3) 0.4162(3) 0.0257(9) Uani 1.00 1 d . . . C(8) C 0.2223(3) 0.9900(3) 0.4835(3) 0.0266(9) Uani 1.00 1 d . . . C(9) C 0.2592(3) 0.9214(3) 0.5316(3) 0.0260(9) Uani 1.00 1 d . . . C(10) C 0.8069(3) 0.4816(3) 0.4744(3) 0.0235(9) Uani 1.00 1 d . . . C(11) C 0.9118(4) 0.3823(3) 0.4351(3) 0.0275(9) Uani 1.00 1 d . . . C(12) C 0.9291(4) 0.4311(3) 0.3648(3) 0.0258(9) Uani 1.00 1 d . . . C(13) C 0.8819(3) 0.5092(3) 0.3528(3) 0.0190(8) Uani 1.00 1 d . . . C(14) C 0.8941(3) 0.5660(3) 0.2790(3) 0.0194(8) Uani 1.00 1 d . . . C(15) C 0.9579(4) 0.5461(3) 0.2195(3) 0.0262(9) Uani 1.00 1 d . . . C(16) C 0.9628(4) 0.5986(3) 0.1490(3) 0.0307(10) Uani 1.00 1 d . . . C(17) C 0.9061(4) 0.6700(3) 0.1411(3) 0.030(1) Uani 1.00 1 d . . . C(18) C 0.8450(4) 0.6853(3) 0.2025(3) 0.0298(10) Uani 1.00 1 d . . . C(19) C 0.6384(3) 0.3439(3) 0.7117(3) 0.0210(8) Uani 1.00 1 d . . . C(20) C 0.6189(4) 0.2787(3) 0.8383(3) 0.0267(9) Uani 1.00 1 d . . . C(21) C 0.7010(4) 0.2298(3) 0.8324(3) 0.0243(9) Uani 1.00 1 d . . . C(22) C 0.7515(3) 0.2413(3) 0.7618(3) 0.0198(8) Uani 1.00 1 d . . . C(23) C 0.8422(3) 0.1922(3) 0.7480(3) 0.0223(8) Uani 1.00 1 d . . . C(24) C 0.8823(4) 0.1330(3) 0.8079(3) 0.034(1) Uani 1.00 1 d . . . C(25) C 0.9656(4) 0.0887(3) 0.7916(4) 0.046(1) Uani 1.00 1 d . . . C(26) C 1.0051(4) 0.1029(3) 0.7166(4) 0.040(1) Uani 1.00 1 d . . . C(27) C 0.9617(4) 0.1639(3) 0.6601(3) 0.033(1) Uani 1.00 1 d . . . C(28) C 0.4161(3) 0.6098(3) 0.7153(3) 0.0205(8) Uani 1.00 1 d . . . C(29) C 0.3151(4) 0.7089(3) 0.7583(3) 0.0302(10) Uani 1.00 1 d . . . C(30) C 0.3052(4) 0.6620(3) 0.8317(3) 0.0275(9) Uani 1.00 1 d . . . C(31) C 0.3513(3) 0.5851(3) 0.8416(2) 0.0174(8) Uani 1.00 1 d . . . C(32) C 0.3403(3) 0.5262(3) 0.9149(2) 0.0188(8) Uani 1.00 1 d . . . C(33) C 0.2834(3) 0.5471(3) 0.9787(3) 0.0266(9) Uani 1.00 1 d . . . C(34) C 0.2758(4) 0.4899(3) 1.0453(3) 0.0288(10) Uani 1.00 1 d . . . C(35) C 0.3238(4) 0.4134(3) 1.0464(3) 0.030(1) Uani 1.00 1 d . . . C(36) C 0.3772(4) 0.3970(3) 0.9801(3) 0.0261(9) Uani 1.00 1 d . . . C(37) C 0.7863(5) 0.8680(4) 0.8638(6) 0.083(2) Uani 1.00 1 d . . . C(38) C 0.4983(5) 0.9291(4) 0.8985(3) 0.054(1) Uani 1.00 1 d . . . C(39) C 0.1391(5) 0.8959(4) 0.8450(3) 0.044(1) Uani 1.00 1 d . . . C(40) C 0.8109(5) 0.6726(3) 0.6925(4) 0.044(1) Uani 1.00 1 d . . . B(1) B 0.0225(5) 0.6704(4) 0.9210(4) 0.033(1) Uani 1.00 1 d . . . B(2) B 0.6442(6) 0.8542(5) 0.1188(4) 0.050(2) Uani 1.00 1 d . . . B(3) B 0.9817(5) 0.8387(4) 0.5988(4) 0.038(1) Uani 1.00 1 d . . . H(1) H 0.6047 0.7060 0.5132 0.0264 Uiso 1.00 1 R . . . H(2) H 0.6561 0.8382 0.3126 0.0275 Uiso 1.00 1 R . . . H(3) H 0.5233 0.9239 0.3309 0.0255 Uiso 1.00 1 R . . . H(4) H 0.3948 0.9945 0.3548 0.0259 Uiso 1.00 1 R . . . H(5) H 0.2495 1.0633 0.3825 0.0309 Uiso 1.00 1 R . . . H(6) H 0.1647 1.0168 0.4964 0.0319 Uiso 1.00 1 R . . . H(7) H 0.2256 0.9032 0.5774 0.0312 Uiso 1.00 1 R . . . H(8) H 0.7643 0.4992 0.5124 0.0283 Uiso 1.00 1 R . . . H(9) H 0.9442 0.3312 0.4447 0.0329 Uiso 1.00 1 R . . . H(10) H 0.9708 0.4129 0.3265 0.0309 Uiso 1.00 1 R . . . H(11) H 0.9966 0.4982 0.2270 0.0314 Uiso 1.00 1 R . . . H(12) H 1.0036 0.5859 0.1078 0.0368 Uiso 1.00 1 R . . . H(13) H 0.9091 0.7071 0.0951 0.0364 Uiso 1.00 1 R . . . H(14) H 0.8058 0.7330 0.1959 0.0357 Uiso 1.00 1 R . . . H(15) H 0.6170 0.3834 0.6695 0.0252 Uiso 1.00 1 R . . . H(16) H 0.5837 0.2715 0.8853 0.0320 Uiso 1.00 1 R . . . H(17) H 0.7221 0.1902 0.8745 0.0292 Uiso 1.00 1 R . . . H(18) H 0.8537 0.1233 0.8580 0.0412 Uiso 1.00 1 R . . . H(19) H 0.9948 0.0494 0.8312 0.0553 Uiso 1.00 1 R . . . H(20) H 1.0598 0.0725 0.7037 0.0483 Uiso 1.00 1 R . . . H(21) H 0.9890 0.1741 0.6095 0.0402 Uiso 1.00 1 R . . . H(22) H 0.4568 0.5920 0.6761 0.0246 Uiso 1.00 1 R . . . H(23) H 0.2812 0.7593 0.7493 0.0362 Uiso 1.00 1 R . . . H(24) H 0.2686 0.6819 0.8731 0.0330 Uiso 1.00 1 R . . . H(25) H 0.2510 0.5986 0.9767 0.0320 Uiso 1.00 1 R . . . H(26) H 0.2388 0.5029 1.0891 0.0345 Uiso 1.00 1 R . . . H(27) H 0.3200 0.3742 1.0906 0.0361 Uiso 1.00 1 R . . . H(28) H 0.4086 0.3451 0.9802 0.0313 Uiso 1.00 1 R . . . H(29) H 0.8016 0.8408 0.9191 0.0999 Uiso 1.00 1 R . . . H(30) H 0.7811 0.9305 0.8762 0.0999 Uiso 1.00 1 R . . . H(31) H 0.8475 0.8662 0.8353 0.0999 Uiso 1.00 1 R . . . H(32) H 0.4320 0.9441 0.9138 0.0643 Uiso 1.00 1 R . . . H(33) H 0.5666 0.9630 0.9407 0.0643 Uiso 1.00 1 R . . . H(34) H 0.4954 0.8648 0.9004 0.0643 Uiso 1.00 1 R . . . H(35) H 0.0606 0.8968 0.8165 0.0526 Uiso 1.00 1 R . . . H(36) H 0.1532 0.8361 0.8330 0.0526 Uiso 1.00 1 R . . . H(37) H 0.1893 0.9400 0.8218 0.0526 Uiso 1.00 1 R . . . H(38) H 0.8764 0.7042 0.7389 0.0529 Uiso 1.00 1 R . . . H(39) H 0.7508 0.7065 0.6860 0.0529 Uiso 1.00 1 R . . . H(40) H 0.8322 0.6669 0.6368 0.0529 Uiso 1.00 1 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 Ag(1) 0.0345(2) 0.0275(2) 0.0258(2) 0.0043(1) 0.0111(1) 0.0133(1) Ag(2) 0.0296(2) 0.0295(2) 0.0392(2) 0.0168(2) 0.0054(2) -0.0021(2) Ag(3) 0.0343(2) 0.0305(2) 0.0254(2) 0.0034(2) 0.0101(2) 0.0082(1) Ag(4) 0.0329(2) 0.0266(2) 0.0318(2) 0.0122(2) 0.0116(2) 0.0026(1) Si(1) 0.0249(8) 0.0187(8) 0.0214(8) 0.0089(7) 0.0046(7) 0.0031(6) F(1) 0.117(3) 0.122(3) 0.093(3) 0.099(3) 0.058(3) 0.046(3) F(2) 0.074(2) 0.061(2) 0.057(2) 0.023(2) 0.040(2) 0.022(2) F(3) 0.077(3) 0.160(4) 0.078(3) 0.047(3) -0.034(2) -0.053(3) F(4) 0.155(4) 0.051(2) 0.123(4) -0.009(2) 0.105(3) 0.002(2) F(5) 0.083(3) 0.330(9) 0.178(6) 0.015(4) 0.003(4) 0.210(6) F(6) 0.347(10) 0.054(3) 0.182(6) 0.030(4) 0.177(7) 0.020(3) F(7) 0.097(3) 0.155(5) 0.110(4) -0.008(3) 0.067(3) 0.028(3) F(8) 0.063(2) 0.051(2) 0.059(2) 0.022(2) 0.020(2) 0.010(2) F(9) 0.072(2) 0.048(2) 0.095(3) 0.033(2) 0.061(2) 0.028(2) F(10) 0.051(2) 0.047(2) 0.042(2) 0.023(1) 0.008(1) 0.002(1) F(11) 0.062(2) 0.086(3) 0.063(2) 0.036(2) -0.012(2) -0.009(2) F(12) 0.077(2) 0.067(2) 0.138(3) 0.045(2) 0.074(2) 0.066(2) F(13) 0.035(1) 0.023(1) 0.045(2) 0.013(1) 0.016(1) 0.007(1) F(14) 0.053(2) 0.027(1) 0.030(1) 0.015(1) 0.017(1) 0.009(1) F(15) 0.033(1) 0.025(1) 0.042(2) 0.004(1) -0.004(1) 0.005(1) O(1) 0.080(3) 0.091(4) 0.076(3) 0.037(3) 0.027(3) 0.035(3) O(2) 0.074(3) 0.061(3) 0.069(3) -0.001(2) 0.005(2) 0.011(2) O(3) 0.075(3) 0.041(2) 0.034(2) 0.012(2) -0.006(2) -0.001(2) O(4) 0.065(3) 0.073(3) 0.042(2) 0.010(2) 0.020(2) 0.018(2) O(5) 0.064(3) 0.150(5) 0.084(4) -0.013(3) -0.021(3) 0.071(4) O(6) 0.114(4) 0.078(3) 0.074(3) 0.009(3) 0.055(3) -0.009(3) O(7) 0.054(2) 0.103(3) 0.028(2) 0.000(2) 0.020(2) 0.009(2) O(8) 0.039(2) 0.031(2) 0.064(2) 0.012(2) -0.003(2) 0.006(2) N(1) 0.023(2) 0.019(2) 0.017(2) 0.005(1) 0.004(1) 0.005(1) N(2) 0.019(2) 0.018(2) 0.027(2) 0.006(1) 0.002(1) 0.001(1) N(3) 0.022(2) 0.023(2) 0.020(2) 0.005(1) 0.004(1) 0.005(1) N(4) 0.018(2) 0.022(2) 0.022(2) 0.006(1) 0.003(1) 0.001(1) N(5) 0.021(2) 0.021(2) 0.020(2) 0.005(1) 0.004(1) 0.003(1) N(6) 0.022(2) 0.023(2) 0.025(2) 0.003(1) 0.001(1) 0.001(1) N(7) 0.022(2) 0.017(2) 0.020(2) 0.005(1) 0.002(1) 0.006(1) N(8) 0.025(2) 0.018(2) 0.024(2) 0.005(1) 0.006(1) 0.004(1) N(9) 0.023(2) 0.019(2) 0.030(2) 0.004(1) 0.001(2) 0.000(1) N(10) 0.024(2) 0.018(2) 0.015(2) 0.003(1) 0.005(1) -0.001(1) N(11) 0.022(2) 0.021(2) 0.020(2) 0.001(1) 0.006(1) 0.006(1) N(12) 0.022(2) 0.022(2) 0.018(2) -0.002(1) 0.004(1) 0.002(1) N(13) 0.063(3) 0.043(3) 0.058(3) 0.026(3) 0.021(3) 0.015(2) N(14) 0.063(3) 0.030(2) 0.036(2) 0.022(2) 0.015(2) 0.010(2) N(15) 0.060(3) 0.049(3) 0.045(3) -0.007(3) 0.014(3) 0.006(2) N(16) 0.033(2) 0.037(2) 0.024(2) 0.001(2) 0.001(2) 0.002(2) C(1) 0.024(2) 0.017(2) 0.023(2) 0.005(2) 0.000(2) 0.005(2) C(2) 0.026(2) 0.021(2) 0.023(2) 0.005(2) 0.008(2) 0.004(2) C(3) 0.026(2) 0.017(2) 0.021(2) 0.006(2) 0.005(2) 0.006(2) C(4) 0.019(2) 0.012(2) 0.017(2) 0.000(2) 0.000(2) 0.001(1) C(5) 0.016(2) 0.015(2) 0.016(2) -0.001(2) 0.000(2) 0.000(1) C(6) 0.025(2) 0.019(2) 0.021(2) 0.007(2) 0.003(2) 0.005(2) C(7) 0.026(2) 0.019(2) 0.027(2) 0.005(2) -0.002(2) 0.000(2) C(8) 0.022(2) 0.024(2) 0.034(2) 0.010(2) 0.006(2) -0.002(2) C(9) 0.023(2) 0.030(2) 0.029(2) 0.010(2) 0.010(2) 0.003(2) C(10) 0.021(2) 0.027(2) 0.024(2) 0.008(2) 0.006(2) 0.000(2) C(11) 0.028(2) 0.024(2) 0.034(2) 0.011(2) 0.010(2) 0.005(2) C(12) 0.028(2) 0.025(2) 0.031(2) 0.012(2) 0.015(2) 0.005(2) C(13) 0.014(2) 0.021(2) 0.020(2) 0.002(2) 0.003(2) -0.003(2) C(14) 0.015(2) 0.019(2) 0.019(2) 0.000(2) -0.001(2) -0.001(2) C(15) 0.026(2) 0.028(2) 0.024(2) 0.005(2) 0.007(2) 0.003(2) C(16) 0.027(2) 0.039(3) 0.023(2) -0.002(2) 0.006(2) 0.001(2) C(17) 0.027(2) 0.031(2) 0.023(2) -0.007(2) -0.002(2) 0.008(2) C(18) 0.025(2) 0.027(2) 0.031(2) 0.001(2) -0.001(2) 0.007(2) C(19) 0.021(2) 0.018(2) 0.021(2) 0.003(2) 0.000(2) 0.004(2) C(20) 0.034(2) 0.026(2) 0.020(2) 0.005(2) 0.008(2) 0.005(2) C(21) 0.031(2) 0.019(2) 0.020(2) 0.003(2) 0.001(2) 0.005(2) C(22) 0.021(2) 0.013(2) 0.019(2) 0.000(2) -0.004(2) -0.001(1) C(23) 0.017(2) 0.016(2) 0.028(2) 0.000(2) -0.001(2) -0.001(2) C(24) 0.036(3) 0.026(2) 0.039(3) 0.008(2) 0.003(2) 0.010(2) C(25) 0.040(3) 0.032(3) 0.065(4) 0.015(2) 0.001(3) 0.019(3) C(26) 0.030(3) 0.028(3) 0.059(3) 0.014(2) 0.000(2) -0.003(2) C(27) 0.023(2) 0.032(3) 0.042(3) 0.008(2) 0.004(2) -0.007(2) C(28) 0.022(2) 0.024(2) 0.016(2) 0.004(2) 0.005(2) 0.002(2) C(29) 0.035(2) 0.024(2) 0.039(3) 0.013(2) 0.017(2) 0.011(2) C(30) 0.036(2) 0.026(2) 0.030(2) 0.012(2) 0.020(2) 0.006(2) C(31) 0.013(2) 0.019(2) 0.017(2) -0.001(2) 0.003(2) 0.000(1) C(32) 0.018(2) 0.022(2) 0.012(2) -0.003(2) 0.002(2) 0.000(1) C(33) 0.027(2) 0.035(2) 0.020(2) 0.007(2) 0.009(2) 0.002(2) C(34) 0.025(2) 0.040(3) 0.018(2) -0.001(2) 0.004(2) 0.005(2) C(35) 0.033(2) 0.033(2) 0.018(2) -0.005(2) 0.001(2) 0.008(2) C(36) 0.027(2) 0.024(2) 0.020(2) -0.003(2) 0.000(2) 0.003(2) C(37) 0.047(4) 0.054(4) 0.143(7) 0.012(3) 0.010(4) 0.019(4) C(38) 0.079(4) 0.055(3) 0.031(3) 0.016(3) 0.017(3) 0.015(2) C(39) 0.052(3) 0.044(3) 0.040(3) 0.017(3) 0.013(2) 0.008(2) C(40) 0.051(3) 0.027(3) 0.048(3) 0.003(2) 0.004(3) 0.008(2) B(1) 0.032(3) 0.038(3) 0.033(3) 0.016(2) 0.010(2) 0.009(2) B(2) 0.046(4) 0.070(5) 0.041(3) 0.027(3) 0.012(3) 0.026(3) B(3) 0.040(3) 0.032(3) 0.056(4) 0.020(3) 0.027(3) 0.017(3) #------------------------------------------------------------------------------ _computing_data_collection CRYSTALCLEAR _computing_cell_refinement CRYSTALCLEAR _computing_data_reduction 'teXsan Ver. 2.0' _computing_structure_solution SIR97 _computing_structure_refinement SHELXL97 _computing_publication_material 'teXsan Ver. 2.0' _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(1) 2.302(4) . . yes Ag(1) N(3) 2.301(3) . . yes Ag(1) N(11) 2.168(3) . . yes Ag(2) N(2) 2.191(4) . . yes Ag(2) N(4) 2.352(4) . . yes Ag(2) N(6) 2.310(4) . . yes Ag(3) N(5) 2.156(3) . . yes Ag(3) N(7) 2.278(4) . . yes Ag(3) N(9) 2.324(4) . . yes Ag(4) N(8) 2.170(4) . . yes Ag(4) N(10) 2.284(3) . . yes Ag(4) N(12) 2.335(4) . . yes Si(1) F(13) 1.692(3) . . yes Si(1) F(13) 1.692(3) . 2_666 yes Si(1) F(14) 1.686(3) . . yes Si(1) F(14) 1.686(3) . 2_666 yes Si(1) F(15) 1.675(2) . . yes Si(1) F(15) 1.675(2) . 2_666 yes F(1) B(1) 1.353(8) . . yes F(2) B(1) 1.387(7) . . yes F(3) B(1) 1.331(6) . . yes F(4) B(1) 1.347(7) . . yes F(5) B(2) 1.321(8) . . yes F(6) B(2) 1.337(9) . . yes F(7) B(2) 1.326(9) . . yes F(8) B(2) 1.383(8) . . yes F(9) B(3) 1.370(8) . . yes F(10) B(3) 1.389(7) . . yes F(11) B(3) 1.379(6) . . yes F(12) B(3) 1.380(7) . . yes O(1) N(13) 1.224(7) . . yes O(2) N(13) 1.207(7) . . yes O(3) N(14) 1.216(5) . . yes O(4) N(14) 1.232(6) . . yes O(5) N(15) 1.179(7) . . yes O(6) N(15) 1.227(9) . . yes O(7) N(16) 1.211(6) . . yes O(8) N(16) 1.220(6) . . yes N(1) C(1) 1.333(6) . . yes N(1) C(4) 1.347(5) . . yes N(2) C(1) 1.339(6) . . yes N(2) C(2) 1.337(5) . . yes N(3) C(5) 1.343(5) . . yes N(3) C(9) 1.341(6) . . yes N(4) C(10) 1.328(5) . . yes N(4) C(13) 1.351(6) . . yes N(5) C(10) 1.341(6) . . yes N(5) C(11) 1.347(6) . . yes N(6) C(14) 1.346(6) . . yes N(6) C(18) 1.341(6) . . yes N(7) C(19) 1.333(6) . . yes N(7) C(22) 1.349(5) . . yes N(8) C(19) 1.324(6) . . yes N(8) C(20) 1.354(6) . . yes N(9) C(23) 1.346(6) . . yes N(9) C(27) 1.334(6) . . yes N(10) C(28) 1.330(5) . . yes N(10) C(31) 1.341(6) . . yes N(11) C(28) 1.337(5) . . yes N(11) C(29) 1.337(6) . . yes N(12) C(32) 1.347(6) . . yes N(12) C(36) 1.339(5) . . yes N(13) C(37) 1.456(7) . . yes N(14) C(38) 1.476(7) . . yes N(15) C(39) 1.455(7) . . yes N(16) C(40) 1.474(6) . . yes C(1) H(1) 0.930 . . no C(2) C(3) 1.383(6) . . yes C(2) H(2) 0.930 . . no C(3) C(4) 1.387(6) . . yes C(3) H(3) 0.930 . . no C(4) C(5) 1.485(6) . . yes C(5) C(6) 1.391(6) . . yes C(6) C(7) 1.388(6) . . yes C(6) H(4) 0.930 . . no C(7) C(8) 1.377(6) . . yes C(7) H(5) 0.930 . . no C(8) C(9) 1.382(6) . . yes C(8) H(6) 0.930 . . no C(9) H(7) 0.930 . . no C(10) H(8) 0.930 . . no C(11) C(12) 1.378(6) . . yes C(11) H(9) 0.930 . . no C(12) C(13) 1.402(6) . . yes C(12) H(10) 0.930 . . no C(13) C(14) 1.480(6) . . yes C(14) C(15) 1.395(6) . . yes C(15) C(16) 1.384(6) . . yes C(15) H(11) 0.930 . . no C(16) C(17) 1.377(7) . . yes C(16) H(12) 0.930 . . no C(17) C(18) 1.375(7) . . yes C(17) H(13) 0.930 . . no C(18) H(14) 0.930 . . no C(19) H(15) 0.930 . . no C(20) C(21) 1.369(7) . . yes C(20) H(16) 0.930 . . no C(21) C(22) 1.379(6) . . yes C(21) H(17) 0.930 . . no C(22) C(23) 1.492(6) . . yes C(23) C(24) 1.387(6) . . yes C(24) C(25) 1.381(8) . . yes C(24) H(18) 0.930 . . no C(25) C(26) 1.370(9) . . yes C(25) H(19) 0.930 . . no C(26) C(27) 1.389(7) . . yes C(26) H(20) 0.930 . . no C(27) H(21) 0.930 . . no C(28) H(22) 0.930 . . no C(29) C(30) 1.385(7) . . yes C(29) H(23) 0.930 . . no C(30) C(31) 1.376(6) . . yes C(30) H(24) 0.930 . . no C(31) C(32) 1.491(6) . . yes C(32) C(33) 1.390(6) . . yes C(33) C(34) 1.385(6) . . yes C(33) H(25) 0.930 . . no C(34) C(35) 1.383(7) . . yes C(34) H(26) 0.930 . . no C(35) C(36) 1.374(7) . . yes C(35) H(27) 0.930 . . no C(36) H(28) 0.930 . . no C(37) H(29) 0.960 . . no C(37) H(30) 0.960 . . no C(37) H(31) 0.960 . . no C(38) H(32) 0.960 . . no C(38) H(33) 0.960 . . no C(38) H(34) 0.960 . . no C(39) H(35) 0.960 . . no C(39) H(36) 0.960 . . no C(39) H(37) 0.960 . . no C(40) H(38) 0.960 . . no C(40) H(39) 0.960 . . no C(40) H(40) 0.960 . . no #------------------------------------------------------------------------------ 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(1) Ag(1) N(3) 71.7(1) . . . yes N(1) Ag(1) N(11) 147.2(1) . . . yes N(3) Ag(1) N(11) 141.0(1) . . . yes N(2) Ag(2) N(4) 150.7(1) . . . yes N(2) Ag(2) N(6) 137.8(1) . . . yes N(4) Ag(2) N(6) 71.4(1) . . . yes N(5) Ag(3) N(7) 144.9(1) . . . yes N(5) Ag(3) N(9) 142.3(1) . . . yes N(7) Ag(3) N(9) 72.1(1) . . . yes N(8) Ag(4) N(10) 153.3(1) . . . yes N(8) Ag(4) N(12) 133.1(1) . . . yes N(10) Ag(4) N(12) 71.9(1) . . . yes F(13) Si(1) F(13) 180.0000(2) . . 2_666 yes F(13) Si(1) F(14) 90.4(1) . . . yes F(13) Si(1) F(14) 89.6(1) . . 2_666 yes F(13) Si(1) F(15) 90.0(1) . . . yes F(13) Si(1) F(15) 90.0(1) . . 2_666 yes F(13) Si(1) F(14) 89.6(1) 2_666 . . yes F(13) Si(1) F(14) 90.4(1) 2_666 . 2_666 yes F(13) Si(1) F(15) 90.0(1) 2_666 . . yes F(13) Si(1) F(15) 90.0(1) 2_666 . 2_666 yes F(14) Si(1) F(14) 180.0 . . 2_666 yes F(14) Si(1) F(15) 90.8(1) . . . yes F(14) Si(1) F(15) 89.2(1) . . 2_666 yes F(14) Si(1) F(15) 89.2(1) 2_666 . . yes F(14) Si(1) F(15) 90.8(1) 2_666 . 2_666 yes F(15) Si(1) F(15) 180.0 . . 2_666 yes Ag(1) N(1) C(1) 124.4(3) . . . yes Ag(1) N(1) C(4) 117.2(3) . . . yes C(1) N(1) C(4) 118.2(4) . . . yes Ag(2) N(2) C(1) 120.7(3) . . . yes Ag(2) N(2) C(2) 122.1(3) . . . yes C(1) N(2) C(2) 116.3(4) . . . yes Ag(1) N(3) C(5) 117.5(3) . . . yes Ag(1) N(3) C(9) 124.0(3) . . . yes C(5) N(3) C(9) 118.6(4) . . . yes Ag(2) N(4) C(10) 125.6(3) . . . yes Ag(2) N(4) C(13) 115.7(3) . . . yes C(10) N(4) C(13) 118.7(4) . . . yes Ag(3) N(5) C(10) 123.5(3) . . . yes Ag(3) N(5) C(11) 119.9(3) . . . yes C(10) N(5) C(11) 116.5(4) . . . yes Ag(2) N(6) C(14) 118.0(3) . . . yes Ag(2) N(6) C(18) 124.7(3) . . . yes C(14) N(6) C(18) 117.3(4) . . . yes Ag(3) N(7) C(19) 123.9(3) . . . yes Ag(3) N(7) C(22) 117.5(3) . . . yes C(19) N(7) C(22) 118.3(4) . . . yes Ag(4) N(8) C(19) 121.9(3) . . . yes Ag(4) N(8) C(20) 121.1(3) . . . yes C(19) N(8) C(20) 116.4(4) . . . yes Ag(3) N(9) C(23) 116.1(3) . . . yes Ag(3) N(9) C(27) 125.5(3) . . . yes C(23) N(9) C(27) 118.2(4) . . . yes Ag(4) N(10) C(28) 123.5(3) . . . yes Ag(4) N(10) C(31) 117.9(3) . . . yes C(28) N(10) C(31) 118.6(4) . . . yes Ag(1) N(11) C(28) 121.2(3) . . . yes Ag(1) N(11) C(29) 122.5(3) . . . yes C(28) N(11) C(29) 116.0(4) . . . yes Ag(4) N(12) C(32) 116.2(3) . . . yes Ag(4) N(12) C(36) 125.9(3) . . . yes C(32) N(12) C(36) 117.9(4) . . . yes O(1) N(13) O(2) 121.2(5) . . . yes O(1) N(13) C(37) 121.2(5) . . . yes O(2) N(13) C(37) 117.6(5) . . . yes O(3) N(14) O(4) 124.0(4) . . . yes O(3) N(14) C(38) 119.9(4) . . . yes O(4) N(14) C(38) 116.1(4) . . . yes O(5) N(15) O(6) 124.1(5) . . . yes O(5) N(15) C(39) 119.2(6) . . . yes O(6) N(15) C(39) 116.7(5) . . . yes O(7) N(16) O(8) 123.7(4) . . . yes O(7) N(16) C(40) 118.7(5) . . . yes O(8) N(16) C(40) 117.6(4) . . . yes N(1) C(1) N(2) 125.4(4) . . . yes N(1) C(1) H(1) 117.3 . . . no N(2) C(1) H(1) 117.3 . . . no N(2) C(2) C(3) 122.3(4) . . . yes N(2) C(2) H(2) 118.9 . . . no C(3) C(2) H(2) 118.9 . . . no C(2) C(3) C(4) 117.8(4) . . . yes C(2) C(3) H(3) 121.1 . . . no C(4) C(3) H(3) 121.1 . . . no N(1) C(4) C(3) 119.9(4) . . . yes N(1) C(4) C(5) 116.8(4) . . . yes C(3) C(4) C(5) 123.3(3) . . . yes N(3) C(5) C(4) 116.7(3) . . . yes N(3) C(5) C(6) 121.4(4) . . . yes C(4) C(5) C(6) 121.8(4) . . . yes C(5) C(6) C(7) 119.4(4) . . . yes C(5) C(6) H(4) 120.3 . . . no C(7) C(6) H(4) 120.3 . . . no C(6) C(7) C(8) 119.0(4) . . . yes C(6) C(7) H(5) 120.5 . . . no C(8) C(7) H(5) 120.5 . . . no C(7) C(8) C(9) 118.5(4) . . . yes C(7) C(8) H(6) 120.8 . . . no C(9) C(8) H(6) 120.8 . . . no N(3) C(9) C(8) 123.1(4) . . . yes N(3) C(9) H(7) 118.4 . . . no C(8) C(9) H(7) 118.4 . . . no N(4) C(10) N(5) 125.4(4) . . . yes N(4) C(10) H(8) 117.3 . . . no N(5) C(10) H(8) 117.3 . . . no N(5) C(11) C(12) 122.1(4) . . . yes N(5) C(11) H(9) 119.0 . . . no C(12) C(11) H(9) 119.0 . . . no C(11) C(12) C(13) 118.0(4) . . . yes C(11) C(12) H(10) 121.0 . . . no C(13) C(12) H(10) 121.0 . . . no N(4) C(13) C(12) 119.4(4) . . . yes N(4) C(13) C(14) 118.1(4) . . . yes C(12) C(13) C(14) 122.5(4) . . . yes N(6) C(14) C(13) 116.7(4) . . . yes N(6) C(14) C(15) 122.2(4) . . . yes C(13) C(14) C(15) 121.1(4) . . . yes C(14) C(15) C(16) 119.1(4) . . . yes C(14) C(15) H(11) 120.5 . . . no C(16) C(15) H(11) 120.5 . . . no C(15) C(16) C(17) 118.8(4) . . . yes C(15) C(16) H(12) 120.6 . . . no C(17) C(16) H(12) 120.6 . . . no C(16) C(17) C(18) 118.7(4) . . . yes C(16) C(17) H(13) 120.7 . . . no C(18) C(17) H(13) 120.7 . . . no N(6) C(18) C(17) 123.9(4) . . . yes N(6) C(18) H(14) 118.0 . . . no C(17) C(18) H(14) 118.0 . . . no N(7) C(19) N(8) 125.1(4) . . . yes N(7) C(19) H(15) 117.5 . . . no N(8) C(19) H(15) 117.5 . . . no N(8) C(20) C(21) 122.3(4) . . . yes N(8) C(20) H(16) 118.9 . . . no C(21) C(20) H(16) 118.8 . . . no C(20) C(21) C(22) 117.7(4) . . . yes C(20) C(21) H(17) 121.1 . . . no C(22) C(21) H(17) 121.1 . . . no N(7) C(22) C(21) 120.2(4) . . . yes N(7) C(22) C(23) 116.9(4) . . . yes C(21) C(22) C(23) 122.9(4) . . . yes N(9) C(23) C(22) 116.8(4) . . . yes N(9) C(23) C(24) 122.2(4) . . . yes C(22) C(23) C(24) 121.0(4) . . . yes C(23) C(24) C(25) 118.6(5) . . . yes C(23) C(24) H(18) 120.7 . . . no C(25) C(24) H(18) 120.7 . . . no C(24) C(25) C(26) 119.6(5) . . . yes C(24) C(25) H(19) 120.2 . . . no C(26) C(25) H(19) 120.2 . . . no C(25) C(26) C(27) 118.5(5) . . . yes C(25) C(26) H(20) 120.7 . . . no C(27) C(26) H(20) 120.7 . . . no N(9) C(27) C(26) 122.8(5) . . . yes N(9) C(27) H(21) 118.6 . . . no C(26) C(27) H(21) 118.6 . . . no N(10) C(28) N(11) 125.3(4) . . . yes N(10) C(28) H(22) 117.4 . . . no N(11) C(28) H(22) 117.4 . . . no N(11) C(29) C(30) 122.2(4) . . . yes N(11) C(29) H(23) 118.9 . . . no C(30) C(29) H(23) 118.9 . . . no C(29) C(30) C(31) 118.0(4) . . . yes C(29) C(30) H(24) 121.0 . . . no C(31) C(30) H(24) 121.0 . . . no N(10) C(31) C(30) 119.8(4) . . . yes N(10) C(31) C(32) 117.3(4) . . . yes C(30) C(31) C(32) 122.9(4) . . . yes N(12) C(32) C(31) 116.7(4) . . . yes N(12) C(32) C(33) 122.0(4) . . . yes C(31) C(32) C(33) 121.2(4) . . . yes C(32) C(33) C(34) 118.7(4) . . . yes C(32) C(33) H(25) 120.6 . . . no C(34) C(33) H(25) 120.7 . . . no C(33) C(34) C(35) 119.6(4) . . . yes C(33) C(34) H(26) 120.2 . . . no C(35) C(34) H(26) 120.2 . . . no C(34) C(35) C(36) 118.0(4) . . . yes C(34) C(35) H(27) 121.0 . . . no C(36) C(35) H(27) 121.0 . . . no N(12) C(36) C(35) 123.8(4) . . . yes N(12) C(36) H(28) 118.1 . . . no C(35) C(36) H(28) 118.1 . . . no N(13) C(37) H(29) 109.5 . . . no N(13) C(37) H(30) 109.5 . . . no N(13) C(37) H(31) 109.5 . . . no H(29) C(37) H(30) 109.5 . . . no H(29) C(37) H(31) 109.5 . . . no H(30) C(37) H(31) 109.5 . . . no N(14) C(38) H(32) 109.5 . . . no N(14) C(38) H(33) 109.5 . . . no N(14) C(38) H(34) 109.5 . . . no H(32) C(38) H(33) 109.5 . . . no H(32) C(38) H(34) 109.5 . . . no H(33) C(38) H(34) 109.5 . . . no N(15) C(39) H(35) 109.5 . . . no N(15) C(39) H(36) 109.5 . . . no N(15) C(39) H(37) 109.5 . . . no H(35) C(39) H(36) 109.5 . . . no H(35) C(39) H(37) 109.5 . . . no H(36) C(39) H(37) 109.5 . . . no N(16) C(40) H(38) 109.5 . . . no N(16) C(40) H(39) 109.5 . . . no N(16) C(40) H(40) 109.5 . . . no H(38) C(40) H(39) 109.5 . . . no H(38) C(40) H(40) 109.5 . . . no H(39) C(40) H(40) 109.5 . . . no F(1) B(1) F(2) 111.0(5) . . . yes F(1) B(1) F(3) 109.6(5) . . . yes F(1) B(1) F(4) 110.2(5) . . . yes F(2) B(1) F(3) 108.4(5) . . . yes F(2) B(1) F(4) 107.9(4) . . . yes F(3) B(1) F(4) 109.6(5) . . . yes F(5) B(2) F(6) 113.0(7) . . . yes F(5) B(2) F(7) 110.8(6) . . . yes F(5) B(2) F(8) 105.0(6) . . . yes F(6) B(2) F(7) 109.7(6) . . . yes F(6) B(2) F(8) 105.7(5) . . . yes F(7) B(2) F(8) 112.6(6) . . . yes F(9) B(3) F(10) 110.2(5) . . . yes F(9) B(3) F(11) 111.5(4) . . . yes F(9) B(3) F(12) 108.9(5) . . . yes F(10) B(3) F(11) 107.3(5) . . . yes F(10) B(3) F(12) 109.7(4) . . . yes F(11) B(3) F(12) 109.3(5) . . . 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(4) C(34) 3.336(4) . 2_667 ? Ag(4) C(35) 3.395(4) . 2_667 ? F(1) C(37) 3.211(8) . 1_455 ? F(1) C(40) 3.556(6) . 1_455 ? F(2) C(40) 3.278(6) . 1_455 ? F(2) N(16) 3.505(5) . 1_455 ? F(2) O(8) 3.550(4) . 1_455 ? F(3) C(21) 3.099(5) . 2_667 ? F(4) C(34) 3.185(7) . 2_567 ? F(4) C(16) 3.452(7) . 1_456 ? F(4) F(4) 3.504(9) . 2_567 ? F(4) N(16) 3.580(5) . 1_455 ? F(5) C(38) 2.835(9) . 1_554 ? F(5) C(38) 3.57(1) . 2_676 ? F(6) N(14) 2.991(9) . 2_676 ? F(6) O(3) 3.005(8) . 2_676 ? F(6) C(38) 3.339(9) . 2_676 ? F(6) C(39) 3.388(8) . 2_676 ? F(6) O(4) 3.46(1) . 2_676 ? F(7) N(15) 3.341(7) . 2_676 ? F(7) O(6) 3.473(7) . 2_676 ? F(7) C(37) 3.55(1) . 1_554 ? F(9) C(7) 3.280(6) . 2_676 ? F(9) C(39) 3.476(5) . 1_655 ? F(10) C(39) 3.082(6) . 1_655 ? F(10) C(11) 3.140(5) . 2_766 ? F(10) C(9) 3.422(5) . 1_655 ? F(11) C(11) 3.284(6) . 2_766 ? F(12) C(8) 3.129(6) . 1_655 ? F(12) C(9) 3.150(6) . 1_655 ? F(12) F(12) 3.225(8) . 2_776 ? F(12) C(8) 3.377(6) . 2_676 ? F(12) C(26) 3.557(7) . 1_565 ? O(1) C(7) 3.408(7) . 2_676 ? O(1) C(6) 3.578(6) . 2_676 ? O(2) C(35) 3.395(7) . 2_667 ? O(3) C(3) 3.595(6) . 2_676 ? O(4) C(21) 3.326(6) . 1_565 ? O(4) C(6) 3.331(6) . 2_676 ? O(4) C(3) 3.403(6) . 2_676 ? O(4) O(5) 3.420(6) . 2_677 ? O(5) C(21) 3.533(7) . 2_667 ? O(5) C(38) 3.577(7) . 2_677 ? O(6) O(6) 3.15(1) . 2_577 ? O(6) C(37) 3.506(8) . 2_677 ? O(6) C(37) 3.587(8) . 1_455 ? O(7) C(35) 3.092(6) . 2_667 ? O(7) C(34) 3.184(6) . 2_667 ? O(8) C(15) 3.154(6) . 2_766 ? O(8) C(12) 3.460(6) . 2_766 ? N(1) C(7) 3.448(4) . 2_676 ? N(4) C(11) 3.525(5) . 2_766 ? N(5) C(12) 3.499(4) . 2_766 ? N(5) C(13) 3.541(4) . 2_766 ? N(6) C(27) 3.425(5) . 2_766 ? N(8) C(34) 3.504(5) . 2_667 ? N(9) C(18) 3.441(5) . 2_766 ? N(9) C(17) 3.481(5) . 2_766 ? N(12) C(36) 3.312(4) . 2_667 ? N(12) N(12) 3.344(5) . 2_667 ? C(2) C(8) 3.499(5) . 2_676 ? C(3) C(8) 3.434(5) . 2_676 ? C(3) C(9) 3.513(5) . 2_676 ? C(4) C(6) 3.374(5) . 2_676 ? C(4) C(7) 3.427(5) . 2_676 ? C(5) C(6) 3.446(5) . 2_676 ? C(5) C(5) 3.448(6) . 2_676 ? C(10) C(12) 3.534(5) . 2_766 ? C(10) C(11) 3.562(5) . 2_766 ? C(16) C(23) 3.581(5) . 2_766 ? C(17) C(23) 3.370(5) . 2_766 ? C(17) C(24) 3.452(6) . 2_766 ? C(18) C(27) 3.195(5) . 2_766 ? C(18) C(26) 3.351(6) . 2_766 ? C(20) C(33) 3.541(6) . 2_667 ? C(32) C(36) 3.394(5) . 2_667 ? #--------------------------------------------------------------- ### END #------------------------------------------------------------------------ data_{[Ag4(pprd)4]2(SiF6)}(BF4)6_8MeNO2_b _database_code_depnum_ccdc_archive 'CCDC 293737' #(Complex 2b; Preparation method 2) CCDC-293737 # CHEMICAL DATA _chemical_formula_sum 'C80 H80 Ag8 B6 F30 N32 O16 Si ' _chemical_formula_moiety ; (C36 H28 Ag4 N12 4+)2, (B F4 -)6, F6 Si 2-, 8(C H3 N O2) ; _chemical_formula_weight 3271.56 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-P 1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 12.269(5) _cell_length_b 14.970(6) _cell_length_c 15.408(6) _cell_angle_alpha 93.424(4) _cell_angle_beta 103.894(4) _cell_angle_gamma 100.832(5) _cell_volume 2681(1) _cell_formula_units_Z 1 _cell_measurement_reflns_used 7378 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 150.2 #------------------------------------------------------------------------------ _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 2.026 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1602.00 _exptl_absorpt_coefficient_mu 1.565 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Jacobson, 1998)' _exptl_absorpt_correction_T_min 0.700 _exptl_absorpt_correction_T_max 0.855 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.62 _diffrn_reflns_number 31397 _diffrn_reflns_av_R_equivalents 0.033 _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 1.00 _diffrn_measured_fraction_theta_full 1.00 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement was carried out 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 12197 _reflns_number_gt 9697 _reflns_threshold_expression >2.0sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0483 _refine_ls_wR_factor_ref 0.1140 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 12197 _refine_ls_number_parameters 785 _refine_ls_goodness_of_fit_ref 1.086 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.0493P)^2^+3.7830P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0010 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0000 _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_diff_density_max 1.12 _refine_diff_density_min -0.74 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 6.1.1.4) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Ag Ag -0.897 1.101 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Si Si 0.082 0.070 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; B B 0.001 0.001 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #------------------------------------------------------------------------------ # 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag(1) Ag 0.40335(3) 0.76521(2) 0.59309(2) 0.02892(9) Uani 1.00 1 d . . . Ag(2) Ag 0.73940(3) 0.66153(2) 0.37733(2) 0.0326(1) Uani 1.00 1 d . . . Ag(3) Ag 0.81588(3) 0.32089(2) 0.59281(2) 0.03123(9) Uani 1.00 1 d . . . Ag(4) Ag 0.47633(3) 0.42899(2) 0.80054(2) 0.02975(9) Uani 1.00 1 d . . . Si(1) Si 0.5000 0.5000 0.5000 0.0204(3) Uani 1.00 2 d S . . F(1) F -0.0520(4) 0.7261(3) 0.9257(3) 0.096(2) Uani 1.00 1 d . . . F(2) F 0.0526(3) 0.6729(2) 0.8398(2) 0.0588(9) Uani 1.00 1 d . . . F(3) F 0.1175(4) 0.6982(4) 0.9874(3) 0.120(2) Uani 1.00 1 d . . . F(4) F -0.0250(5) 0.5836(3) 0.9280(3) 0.103(2) Uani 1.00 1 d . . . F(5) F 0.5432(5) 0.8466(6) 0.0604(5) 0.204(4) Uani 1.00 1 d . . . F(6) F 0.6657(8) 0.9240(3) 0.1838(5) 0.171(3) Uani 1.00 1 d . . . F(7) F 0.7284(4) 0.8647(4) 0.0772(3) 0.119(2) Uani 1.00 1 d . . . F(8) F 0.6354(3) 0.7763(2) 0.1622(2) 0.0556(8) Uani 1.00 1 d . . . F(9) F 0.9122(3) 0.8529(2) 0.6534(2) 0.0598(9) Uani 1.00 1 d . . . F(10) F 1.0793(3) 0.8118(2) 0.6480(2) 0.0450(7) Uani 1.00 1 d . . . F(11) F 0.9274(3) 0.7713(3) 0.5296(2) 0.074(1) Uani 1.00 1 d . . . F(12) F 1.0152(3) 0.9198(3) 0.5646(3) 0.079(1) Uani 1.00 1 d . . . F(13) F 0.4303(2) 0.5858(2) 0.5115(2) 0.0312(6) Uani 1.00 1 d . . . F(14) F 0.4771(2) 0.4631(2) 0.5970(2) 0.0340(6) Uani 1.00 1 d . . . F(15) F 0.6246(2) 0.5685(2) 0.5560(2) 0.0366(6) Uani 1.00 1 d . . . O(1) O 0.6502(4) 0.8299(4) 0.7249(3) 0.076(1) Uani 1.00 1 d . . . O(2) O 0.6158(4) 0.7639(3) 0.8367(3) 0.073(1) Uani 1.00 1 d . . . O(3) O 0.4191(4) 0.9187(3) 0.7434(2) 0.056(1) Uani 1.00 1 d . . . O(4) O 0.5847(4) 1.0068(3) 0.8003(3) 0.061(1) Uani 1.00 1 d . . . O(5) O 0.2469(5) 0.9071(4) 0.9894(4) 0.107(2) Uani 1.00 1 d . . . O(6) O 0.0874(5) 0.9492(4) 0.9681(3) 0.086(2) Uani 1.00 1 d . . . O(7) O 0.6960(4) 0.5716(3) 0.7578(2) 0.063(1) Uani 1.00 1 d . . . O(8) O 0.8138(3) 0.5196(2) 0.6959(3) 0.0486(9) Uani 1.00 1 d . . . N(1) N 0.5085(3) 0.7962(2) 0.4891(2) 0.0200(7) Uani 1.00 1 d . . . N(2) N 0.6422(3) 0.7614(2) 0.4101(2) 0.0228(7) Uani 1.00 1 d . . . N(3) N 0.3411(3) 0.8802(2) 0.5151(2) 0.0238(7) Uani 1.00 1 d . . . N(4) N 0.8205(3) 0.5330(2) 0.4090(2) 0.0213(7) Uani 1.00 1 d . . . N(5) N 0.8497(3) 0.4065(2) 0.4905(2) 0.0228(7) Uani 1.00 1 d . . . N(6) N 0.8380(3) 0.6352(2) 0.2712(2) 0.0259(7) Uani 1.00 1 d . . . N(7) N 0.7187(3) 0.2984(2) 0.7006(2) 0.0211(7) Uani 1.00 1 d . . . N(8) N 0.5862(3) 0.3370(2) 0.7779(2) 0.0235(7) Uani 1.00 1 d . . . N(9) N 0.8821(3) 0.2085(2) 0.6755(2) 0.0258(7) Uani 1.00 1 d . . . N(10) N 0.4067(3) 0.5594(2) 0.7827(2) 0.0200(7) Uani 1.00 1 d . . . N(11) N 0.3708(3) 0.6844(2) 0.7003(2) 0.0238(7) Uani 1.00 1 d . . . N(12) N 0.3867(3) 0.4518(2) 0.9157(2) 0.0225(7) Uani 1.00 1 d . . . N(13) N 0.6774(4) 0.8165(3) 0.8047(3) 0.051(1) Uani 1.00 1 d . . . N(14) N 0.4994(4) 0.9526(3) 0.8072(3) 0.041(1) Uani 1.00 1 d . . . N(15) N 0.1602(5) 0.9196(3) 0.9409(3) 0.055(1) Uani 1.00 1 d . . . N(16) N 0.7702(3) 0.5804(3) 0.7169(3) 0.0359(9) Uani 1.00 1 d . . . C(1) C 0.5871(3) 0.7495(3) 0.4753(3) 0.0230(8) Uani 1.00 1 d . . . C(2) C 0.6180(4) 0.8275(3) 0.3580(3) 0.0241(8) Uani 1.00 1 d . . . C(3) C 0.5385(4) 0.8786(3) 0.3676(3) 0.0237(8) Uani 1.00 1 d . . . C(4) C 0.4825(3) 0.8607(3) 0.4347(3) 0.0184(7) Uani 1.00 1 d . . . C(5) C 0.3915(3) 0.9079(3) 0.4500(3) 0.0196(8) Uani 1.00 1 d . . . C(6) C 0.3586(3) 0.9768(3) 0.3994(3) 0.0220(8) Uani 1.00 1 d . . . C(7) C 0.2721(3) 1.0176(3) 0.4160(3) 0.0264(9) Uani 1.00 1 d . . . C(8) C 0.2219(4) 0.9902(3) 0.4831(3) 0.0272(9) Uani 1.00 1 d . . . C(9) C 0.2589(4) 0.9217(3) 0.5310(3) 0.0275(9) Uani 1.00 1 d . . . C(10) C 0.8067(3) 0.4815(3) 0.4747(3) 0.0236(8) Uani 1.00 1 d . . . C(11) C 0.9115(4) 0.3822(3) 0.4350(3) 0.0279(9) Uani 1.00 1 d . . . C(12) C 0.9290(4) 0.4314(3) 0.3654(3) 0.0277(9) Uani 1.00 1 d . . . C(13) C 0.8823(3) 0.5090(3) 0.3531(3) 0.0202(8) Uani 1.00 1 d . . . C(14) C 0.8943(3) 0.5660(3) 0.2794(3) 0.0222(8) Uani 1.00 1 d . . . C(15) C 0.9577(4) 0.5462(3) 0.2195(3) 0.0290(9) Uani 1.00 1 d . . . C(16) C 0.9626(4) 0.5986(3) 0.1493(3) 0.0324(10) Uani 1.00 1 d . . . C(17) C 0.9056(4) 0.6700(3) 0.1414(3) 0.031(1) Uani 1.00 1 d . . . C(18) C 0.8452(4) 0.6854(3) 0.2029(3) 0.0311(10) Uani 1.00 1 d . . . C(19) C 0.6383(3) 0.3443(3) 0.7113(3) 0.0226(8) Uani 1.00 1 d . . . C(20) C 0.6182(4) 0.2786(3) 0.8383(3) 0.0261(9) Uani 1.00 1 d . . . C(21) C 0.6999(4) 0.2298(3) 0.8323(3) 0.0253(9) Uani 1.00 1 d . . . C(22) C 0.7511(3) 0.2414(3) 0.7616(3) 0.0217(8) Uani 1.00 1 d . . . C(23) C 0.8416(3) 0.1922(3) 0.7484(3) 0.0228(8) Uani 1.00 1 d . . . C(24) C 0.8825(4) 0.1331(3) 0.8084(3) 0.035(1) Uani 1.00 1 d . . . C(25) C 0.9658(5) 0.0884(3) 0.7921(4) 0.046(1) Uani 1.00 1 d . . . C(26) C 1.0053(4) 0.1031(3) 0.7170(4) 0.043(1) Uani 1.00 1 d . . . C(27) C 0.9615(4) 0.1636(3) 0.6602(3) 0.034(1) Uani 1.00 1 d . . . C(28) C 0.4155(3) 0.6100(3) 0.7151(3) 0.0220(8) Uani 1.00 1 d . . . C(29) C 0.3143(4) 0.7092(3) 0.7582(3) 0.0317(10) Uani 1.00 1 d . . . C(30) C 0.3044(4) 0.6623(3) 0.8317(3) 0.0297(9) Uani 1.00 1 d . . . C(31) C 0.3508(3) 0.5854(3) 0.8415(3) 0.0211(8) Uani 1.00 1 d . . . C(32) C 0.3402(3) 0.5267(3) 0.9151(3) 0.0207(8) Uani 1.00 1 d . . . C(33) C 0.2833(3) 0.5474(3) 0.9793(3) 0.0261(9) Uani 1.00 1 d . . . C(34) C 0.2753(4) 0.4895(3) 1.0457(3) 0.0304(10) Uani 1.00 1 d . . . C(35) C 0.3234(4) 0.4135(3) 1.0462(3) 0.0313(10) Uani 1.00 1 d . . . C(36) C 0.3774(4) 0.3971(3) 0.9800(3) 0.0269(9) Uani 1.00 1 d . . . C(37) C 0.7865(6) 0.8684(5) 0.8637(6) 0.083(2) Uani 1.00 1 d . . . C(38) C 0.4974(6) 0.9286(4) 0.8979(3) 0.052(1) Uani 1.00 1 d . . . C(39) C 0.1387(5) 0.8952(4) 0.8447(3) 0.045(1) Uani 1.00 1 d . . . C(40) C 0.8120(5) 0.6730(3) 0.6922(4) 0.043(1) Uani 1.00 1 d . . . B(1) B 0.0215(5) 0.6708(4) 0.9209(4) 0.032(1) Uani 1.00 1 d . . . B(2) B 0.6441(6) 0.8543(5) 0.1193(5) 0.053(2) Uani 1.00 1 d . . . B(3) B 0.9826(5) 0.8393(4) 0.5987(4) 0.039(1) Uani 1.00 1 d . . . H(1) H 0.6048 0.7057 0.5137 0.0276 Uiso 1.00 1 R . . . H(2) H 0.6567 0.8393 0.3135 0.0289 Uiso 1.00 1 R . . . H(3) H 0.5229 0.9236 0.3302 0.0285 Uiso 1.00 1 R . . . H(4) H 0.3944 0.9954 0.3548 0.0264 Uiso 1.00 1 R . . . H(5) H 0.2483 1.0630 0.3819 0.0317 Uiso 1.00 1 R . . . H(6) H 0.1644 1.0172 0.4961 0.0326 Uiso 1.00 1 R . . . H(7) H 0.2250 0.9033 0.5767 0.0330 Uiso 1.00 1 R . . . H(8) H 0.7638 0.4990 0.5126 0.0283 Uiso 1.00 1 R . . . H(9) H 0.9433 0.3307 0.4441 0.0335 Uiso 1.00 1 R . . . H(10) H 0.9711 0.4133 0.3272 0.0333 Uiso 1.00 1 R . . . H(11) H 0.9962 0.4981 0.2268 0.0348 Uiso 1.00 1 R . . . H(12) H 1.0035 0.5861 0.1081 0.0389 Uiso 1.00 1 R . . . H(13) H 0.9082 0.7069 0.0952 0.0375 Uiso 1.00 1 R . . . H(14) H 0.8068 0.7335 0.1969 0.0373 Uiso 1.00 1 R . . . H(15) H 0.6173 0.3841 0.6692 0.0272 Uiso 1.00 1 R . . . H(16) H 0.5833 0.2715 0.8855 0.0314 Uiso 1.00 1 R . . . H(17) H 0.7207 0.1899 0.8743 0.0303 Uiso 1.00 1 R . . . H(18) H 0.8544 0.1238 0.8588 0.0417 Uiso 1.00 1 R . . . H(19) H 0.9947 0.0489 0.8317 0.0558 Uiso 1.00 1 R . . . H(20) H 1.0604 0.0730 0.7043 0.0515 Uiso 1.00 1 R . . . H(21) H 0.9886 0.1735 0.6094 0.0406 Uiso 1.00 1 R . . . H(22) H 0.4557 0.5922 0.6754 0.0264 Uiso 1.00 1 R . . . H(23) H 0.2804 0.7596 0.7492 0.0380 Uiso 1.00 1 R . . . H(24) H 0.2676 0.6821 0.8731 0.0356 Uiso 1.00 1 R . . . H(25) H 0.2512 0.5990 0.9777 0.0314 Uiso 1.00 1 R . . . H(26) H 0.2379 0.5020 1.0893 0.0364 Uiso 1.00 1 R . . . H(27) H 0.3195 0.3740 1.0903 0.0375 Uiso 1.00 1 R . . . H(28) H 0.4090 0.3453 0.9800 0.0323 Uiso 1.00 1 R . . . H(29) H 0.8000 0.8446 0.9209 0.0992 Uiso 1.00 1 R . . . H(30) H 0.7826 0.9317 0.8720 0.0992 Uiso 1.00 1 R . . . H(31) H 0.8480 0.8629 0.8366 0.0992 Uiso 1.00 1 R . . . H(32) H 0.5647 0.9632 0.9406 0.0618 Uiso 1.00 1 R . . . H(33) H 0.4962 0.8644 0.8999 0.0618 Uiso 1.00 1 R . . . H(34) H 0.4301 0.9423 0.9124 0.0618 Uiso 1.00 1 R . . . H(35) H 0.0620 0.9001 0.8153 0.0545 Uiso 1.00 1 R . . . H(36) H 0.1475 0.8335 0.8337 0.0545 Uiso 1.00 1 R . . . H(37) H 0.1925 0.9360 0.8217 0.0545 Uiso 1.00 1 R . . . H(38) H 0.8795 0.7035 0.7374 0.0515 Uiso 1.00 1 R . . . H(39) H 0.7534 0.7080 0.6882 0.0515 Uiso 1.00 1 R . . . H(40) H 0.8302 0.6671 0.6352 0.0515 Uiso 1.00 1 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 Ag(1) 0.0335(2) 0.0283(2) 0.0265(2) 0.0040(1) 0.0103(1) 0.0123(1) Ag(2) 0.0290(2) 0.0300(2) 0.0400(2) 0.0156(1) 0.0055(1) -0.0032(2) Ag(3) 0.0346(2) 0.0320(2) 0.0267(2) 0.0027(1) 0.0094(1) 0.0079(1) Ag(4) 0.0327(2) 0.0268(2) 0.0331(2) 0.0120(1) 0.0106(1) 0.0021(1) Si(1) 0.0217(7) 0.0162(7) 0.0228(8) 0.0064(6) 0.0029(6) 0.0030(6) F(1) 0.115(4) 0.131(4) 0.093(3) 0.100(3) 0.057(3) 0.042(3) F(2) 0.076(2) 0.058(2) 0.060(2) 0.024(2) 0.040(2) 0.022(2) F(3) 0.077(3) 0.160(5) 0.089(3) 0.044(3) -0.043(2) -0.056(3) F(4) 0.157(4) 0.051(2) 0.125(4) -0.009(3) 0.108(4) 0.001(2) F(5) 0.078(4) 0.35(1) 0.188(6) 0.020(5) 0.010(4) 0.223(7) F(6) 0.34(1) 0.051(3) 0.173(6) 0.034(4) 0.169(7) 0.025(3) F(7) 0.096(4) 0.165(5) 0.105(4) -0.009(3) 0.067(3) 0.026(3) F(8) 0.055(2) 0.049(2) 0.066(2) 0.016(2) 0.016(2) 0.008(2) F(9) 0.070(2) 0.051(2) 0.086(3) 0.031(2) 0.054(2) 0.026(2) F(10) 0.046(2) 0.049(2) 0.042(2) 0.024(1) 0.006(1) 0.003(1) F(11) 0.062(2) 0.090(3) 0.063(2) 0.036(2) -0.011(2) -0.013(2) F(12) 0.075(3) 0.065(2) 0.138(4) 0.043(2) 0.071(3) 0.066(2) F(13) 0.032(1) 0.021(1) 0.045(2) 0.011(1) 0.014(1) 0.006(1) F(14) 0.051(2) 0.027(1) 0.031(1) 0.015(1) 0.017(1) 0.008(1) F(15) 0.030(1) 0.026(1) 0.043(2) 0.004(1) -0.007(1) 0.003(1) O(1) 0.077(3) 0.095(4) 0.071(3) 0.035(3) 0.027(3) 0.034(3) O(2) 0.075(3) 0.057(3) 0.070(3) -0.009(2) 0.005(2) 0.011(2) O(3) 0.082(3) 0.044(2) 0.032(2) 0.014(2) -0.005(2) -0.005(2) O(4) 0.068(3) 0.073(3) 0.043(2) 0.008(2) 0.019(2) 0.019(2) O(5) 0.064(3) 0.148(6) 0.080(4) -0.015(3) -0.021(3) 0.066(4) O(6) 0.111(4) 0.081(4) 0.073(3) 0.009(3) 0.050(3) -0.011(3) O(7) 0.054(2) 0.101(4) 0.030(2) -0.001(2) 0.017(2) 0.005(2) O(8) 0.040(2) 0.035(2) 0.062(2) 0.011(2) -0.006(2) 0.003(2) N(1) 0.022(2) 0.017(2) 0.019(2) 0.002(1) 0.003(1) 0.004(1) N(2) 0.023(2) 0.020(2) 0.025(2) 0.004(1) 0.006(1) 0.000(1) N(3) 0.022(2) 0.026(2) 0.025(2) 0.006(1) 0.008(1) 0.008(1) N(4) 0.018(2) 0.022(2) 0.023(2) 0.005(1) 0.003(1) 0.000(1) N(5) 0.023(2) 0.023(2) 0.023(2) 0.005(1) 0.007(1) 0.004(1) N(6) 0.021(2) 0.026(2) 0.028(2) 0.003(1) 0.002(1) 0.002(1) N(7) 0.021(2) 0.018(2) 0.024(2) 0.005(1) 0.005(1) 0.005(1) N(8) 0.027(2) 0.019(2) 0.024(2) 0.004(1) 0.005(1) 0.002(1) N(9) 0.023(2) 0.021(2) 0.029(2) 0.003(1) 0.001(1) -0.002(1) N(10) 0.023(2) 0.020(2) 0.017(2) 0.004(1) 0.007(1) 0.001(1) N(11) 0.027(2) 0.021(2) 0.024(2) 0.004(1) 0.008(1) 0.007(1) N(12) 0.024(2) 0.022(2) 0.017(2) -0.002(1) 0.002(1) 0.001(1) N(13) 0.059(3) 0.045(3) 0.057(3) 0.025(2) 0.016(2) 0.010(2) N(14) 0.063(3) 0.034(2) 0.030(2) 0.019(2) 0.010(2) 0.004(2) N(15) 0.054(3) 0.050(3) 0.051(3) -0.009(2) 0.011(3) 0.005(2) N(16) 0.032(2) 0.044(2) 0.025(2) 0.002(2) 0.000(2) 0.003(2) C(1) 0.024(2) 0.019(2) 0.026(2) 0.007(2) 0.004(2) 0.007(2) C(2) 0.028(2) 0.023(2) 0.022(2) 0.006(2) 0.007(2) 0.004(2) C(3) 0.029(2) 0.022(2) 0.020(2) 0.006(2) 0.004(2) 0.004(2) C(4) 0.019(2) 0.014(2) 0.018(2) 0.000(1) 0.001(1) 0.001(1) C(5) 0.020(2) 0.014(2) 0.022(2) -0.001(1) 0.002(1) 0.001(1) C(6) 0.023(2) 0.019(2) 0.023(2) 0.004(2) 0.005(2) 0.003(2) C(7) 0.024(2) 0.021(2) 0.031(2) 0.006(2) 0.000(2) 0.000(2) C(8) 0.021(2) 0.025(2) 0.036(2) 0.009(2) 0.007(2) -0.005(2) C(9) 0.023(2) 0.031(2) 0.029(2) 0.006(2) 0.009(2) 0.001(2) C(10) 0.020(2) 0.028(2) 0.022(2) 0.005(2) 0.005(2) -0.001(2) C(11) 0.027(2) 0.024(2) 0.038(2) 0.010(2) 0.014(2) 0.008(2) C(12) 0.030(2) 0.027(2) 0.033(2) 0.010(2) 0.016(2) 0.006(2) C(13) 0.016(2) 0.020(2) 0.022(2) 0.005(1) 0.002(1) -0.002(2) C(14) 0.020(2) 0.020(2) 0.021(2) 0.001(2) -0.002(2) -0.001(2) C(15) 0.028(2) 0.031(2) 0.030(2) 0.008(2) 0.010(2) 0.003(2) C(16) 0.028(2) 0.037(3) 0.030(2) -0.002(2) 0.009(2) 0.004(2) C(17) 0.029(2) 0.028(2) 0.027(2) -0.007(2) -0.004(2) 0.008(2) C(18) 0.030(2) 0.027(2) 0.030(2) 0.000(2) -0.001(2) 0.007(2) C(19) 0.024(2) 0.019(2) 0.024(2) 0.004(2) 0.004(2) 0.004(2) C(20) 0.031(2) 0.023(2) 0.024(2) 0.003(2) 0.008(2) 0.001(2) C(21) 0.033(2) 0.020(2) 0.020(2) 0.006(2) 0.000(2) 0.006(2) C(22) 0.021(2) 0.015(2) 0.022(2) 0.001(1) -0.004(2) -0.002(1) C(23) 0.019(2) 0.013(2) 0.031(2) -0.001(1) -0.001(2) 0.000(2) C(24) 0.033(2) 0.029(2) 0.041(3) 0.008(2) 0.005(2) 0.010(2) C(25) 0.041(3) 0.033(3) 0.068(4) 0.019(2) 0.007(3) 0.018(3) C(26) 0.032(3) 0.028(2) 0.065(4) 0.014(2) 0.003(2) -0.007(2) C(27) 0.025(2) 0.033(2) 0.041(3) 0.006(2) 0.007(2) -0.009(2) C(28) 0.024(2) 0.024(2) 0.019(2) 0.005(2) 0.007(2) 0.001(2) C(29) 0.035(2) 0.028(2) 0.039(3) 0.013(2) 0.018(2) 0.008(2) C(30) 0.035(2) 0.030(2) 0.030(2) 0.011(2) 0.018(2) 0.004(2) C(31) 0.021(2) 0.020(2) 0.020(2) -0.001(2) 0.004(2) 0.001(2) C(32) 0.016(2) 0.025(2) 0.018(2) -0.001(2) 0.002(1) -0.001(2) C(33) 0.023(2) 0.033(2) 0.023(2) 0.003(2) 0.009(2) 0.002(2) C(34) 0.026(2) 0.040(3) 0.021(2) -0.002(2) 0.005(2) 0.003(2) C(35) 0.035(2) 0.033(2) 0.019(2) -0.005(2) 0.002(2) 0.006(2) C(36) 0.029(2) 0.025(2) 0.022(2) 0.000(2) 0.002(2) 0.005(2) C(37) 0.050(4) 0.051(4) 0.140(7) 0.010(3) 0.008(4) 0.020(4) C(38) 0.078(4) 0.048(3) 0.032(3) 0.017(3) 0.015(3) 0.013(2) C(39) 0.057(3) 0.045(3) 0.037(3) 0.016(3) 0.014(2) 0.005(2) C(40) 0.047(3) 0.026(2) 0.049(3) 0.003(2) 0.004(2) 0.003(2) B(1) 0.035(3) 0.037(3) 0.028(3) 0.013(2) 0.009(2) 0.007(2) B(2) 0.055(4) 0.065(5) 0.049(4) 0.026(4) 0.016(3) 0.023(3) B(3) 0.043(3) 0.037(3) 0.048(3) 0.020(3) 0.025(3) 0.015(3) #------------------------------------------------------------------------------ _computing_data_collection CRYSTALCLEAR _computing_cell_refinement CRYSTALCLEAR _computing_data_reduction 'teXsan Ver. 2.0' _computing_structure_solution SIR88 _computing_structure_refinement SHELXL97 _computing_publication_material 'teXsan Ver. 2.0' _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(1) 2.302(4) . . yes Ag(1) N(3) 2.301(4) . . yes Ag(1) N(11) 2.173(4) . . yes Ag(2) N(2) 2.187(4) . . yes Ag(2) N(4) 2.352(4) . . yes Ag(2) N(6) 2.312(4) . . yes Ag(3) N(5) 2.157(4) . . yes Ag(3) N(7) 2.272(4) . . yes Ag(3) N(9) 2.321(4) . . yes Ag(4) N(8) 2.168(4) . . yes Ag(4) N(10) 2.279(4) . . yes Ag(4) N(12) 2.341(4) . . yes Si(1) F(13) 1.694(3) . . yes Si(1) F(13) 1.694(3) . 2_666 yes Si(1) F(14) 1.692(3) . . yes Si(1) F(14) 1.692(3) . 2_666 yes Si(1) F(15) 1.675(2) . . yes Si(1) F(15) 1.675(2) . 2_666 yes F(1) B(1) 1.346(8) . . yes F(2) B(1) 1.392(7) . . yes F(3) B(1) 1.339(6) . . yes F(4) B(1) 1.345(7) . . yes F(5) B(2) 1.328(9) . . yes F(6) B(2) 1.339(9) . . yes F(7) B(2) 1.34(1) . . yes F(8) B(2) 1.375(9) . . yes F(9) B(3) 1.377(8) . . yes F(10) B(3) 1.394(7) . . yes F(11) B(3) 1.376(6) . . yes F(12) B(3) 1.373(7) . . yes O(1) N(13) 1.233(7) . . yes O(2) N(13) 1.198(7) . . yes O(3) N(14) 1.218(5) . . yes O(4) N(14) 1.229(7) . . yes O(5) N(15) 1.198(8) . . yes O(6) N(15) 1.215(9) . . yes O(7) N(16) 1.217(6) . . yes O(8) N(16) 1.206(6) . . yes N(1) C(1) 1.341(6) . . yes N(1) C(4) 1.350(5) . . yes N(2) C(1) 1.341(6) . . yes N(2) C(2) 1.343(5) . . yes N(3) C(5) 1.346(6) . . yes N(3) C(9) 1.342(6) . . yes N(4) C(10) 1.332(6) . . yes N(4) C(13) 1.352(6) . . yes N(5) C(10) 1.339(6) . . yes N(5) C(11) 1.349(6) . . yes N(6) C(14) 1.344(6) . . yes N(6) C(18) 1.339(6) . . yes N(7) C(19) 1.339(6) . . yes N(7) C(22) 1.346(5) . . yes N(8) C(19) 1.333(6) . . yes N(8) C(20) 1.355(6) . . yes N(9) C(23) 1.350(6) . . yes N(9) C(27) 1.339(7) . . yes N(10) C(28) 1.337(5) . . yes N(10) C(31) 1.342(6) . . yes N(11) C(28) 1.339(6) . . yes N(11) C(29) 1.331(7) . . yes N(12) C(32) 1.349(6) . . yes N(12) C(36) 1.335(6) . . yes N(13) C(37) 1.470(8) . . yes N(14) C(38) 1.469(7) . . yes N(15) C(39) 1.453(7) . . yes N(16) C(40) 1.489(7) . . yes C(1) H(1) 0.930 . . no C(2) C(3) 1.377(7) . . yes C(2) H(2) 0.930 . . no C(3) C(4) 1.385(6) . . yes C(3) H(3) 0.930 . . no C(4) C(5) 1.484(6) . . yes C(5) C(6) 1.392(6) . . yes C(6) C(7) 1.385(7) . . yes C(6) H(4) 0.930 . . no C(7) C(8) 1.372(7) . . yes C(7) H(5) 0.930 . . no C(8) C(9) 1.382(6) . . yes C(8) H(6) 0.930 . . no C(9) H(7) 0.930 . . no C(10) H(8) 0.930 . . no C(11) C(12) 1.373(7) . . yes C(11) H(9) 0.930 . . no C(12) C(13) 1.391(6) . . yes C(12) H(10) 0.930 . . no C(13) C(14) 1.479(6) . . yes C(14) C(15) 1.395(7) . . yes C(15) C(16) 1.381(7) . . yes C(15) H(11) 0.930 . . no C(16) C(17) 1.378(7) . . yes C(16) H(12) 0.930 . . no C(17) C(18) 1.370(7) . . yes C(17) H(13) 0.930 . . no C(18) H(14) 0.930 . . no C(19) H(15) 0.930 . . no C(20) C(21) 1.364(7) . . yes C(20) H(16) 0.930 . . no C(21) C(22) 1.385(6) . . yes C(21) H(17) 0.930 . . no C(22) C(23) 1.488(6) . . yes C(23) C(24) 1.390(6) . . yes C(24) C(25) 1.384(8) . . yes C(24) H(18) 0.930 . . no C(25) C(26) 1.372(9) . . yes C(25) H(19) 0.930 . . no C(26) C(27) 1.388(7) . . yes C(26) H(20) 0.930 . . no C(27) H(21) 0.930 . . no C(28) H(22) 0.930 . . no C(29) C(30) 1.384(7) . . yes C(29) H(23) 0.930 . . no C(30) C(31) 1.378(6) . . yes C(30) H(24) 0.930 . . no C(31) C(32) 1.491(6) . . yes C(32) C(33) 1.392(6) . . yes C(33) C(34) 1.388(6) . . yes C(33) H(25) 0.930 . . no C(34) C(35) 1.377(7) . . yes C(34) H(26) 0.930 . . no C(35) C(36) 1.378(7) . . yes C(35) H(27) 0.930 . . no C(36) H(28) 0.930 . . no C(37) H(29) 0.960 . . no C(37) H(30) 0.960 . . no C(37) H(31) 0.960 . . no C(38) H(32) 0.960 . . no C(38) H(33) 0.960 . . no C(38) H(34) 0.960 . . no C(39) H(35) 0.960 . . no C(39) H(36) 0.960 . . no C(39) H(37) 0.960 . . no C(40) H(38) 0.960 . . no C(40) H(39) 0.960 . . no C(40) H(40) 0.960 . . no #------------------------------------------------------------------------------ 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(1) Ag(1) N(3) 71.7(1) . . . yes N(1) Ag(1) N(11) 147.5(1) . . . yes N(3) Ag(1) N(11) 140.8(1) . . . yes N(2) Ag(2) N(4) 150.9(1) . . . yes N(2) Ag(2) N(6) 137.8(1) . . . yes N(4) Ag(2) N(6) 71.2(1) . . . yes N(5) Ag(3) N(7) 144.9(1) . . . yes N(5) Ag(3) N(9) 142.4(1) . . . yes N(7) Ag(3) N(9) 72.1(1) . . . yes N(8) Ag(4) N(10) 153.5(1) . . . yes N(8) Ag(4) N(12) 132.9(1) . . . yes N(10) Ag(4) N(12) 71.8(1) . . . yes F(13) Si(1) F(13) 180.0000(1) . . 2_666 yes F(13) Si(1) F(14) 90.3(1) . . . yes F(13) Si(1) F(14) 89.7(1) . . 2_666 yes F(13) Si(1) F(15) 90.1(1) . . . yes F(13) Si(1) F(15) 89.9(1) . . 2_666 yes F(13) Si(1) F(14) 89.7(1) 2_666 . . yes F(13) Si(1) F(14) 90.3(1) 2_666 . 2_666 yes F(13) Si(1) F(15) 89.9(1) 2_666 . . yes F(13) Si(1) F(15) 90.1(1) 2_666 . 2_666 yes F(14) Si(1) F(14) 180.0000(1) . . 2_666 yes F(14) Si(1) F(15) 91.0(1) . . . yes F(14) Si(1) F(15) 89.0(1) . . 2_666 yes F(14) Si(1) F(15) 89.0(1) 2_666 . . yes F(14) Si(1) F(15) 91.0(1) 2_666 . 2_666 yes F(15) Si(1) F(15) 180.0 . . 2_666 yes Ag(1) N(1) C(1) 123.9(3) . . . yes Ag(1) N(1) C(4) 117.3(3) . . . yes C(1) N(1) C(4) 118.6(4) . . . yes Ag(2) N(2) C(1) 120.4(3) . . . yes Ag(2) N(2) C(2) 122.5(3) . . . yes C(1) N(2) C(2) 116.2(4) . . . yes Ag(1) N(3) C(5) 117.6(3) . . . yes Ag(1) N(3) C(9) 124.1(3) . . . yes C(5) N(3) C(9) 118.3(4) . . . yes Ag(2) N(4) C(10) 125.3(3) . . . yes Ag(2) N(4) C(13) 116.0(3) . . . yes C(10) N(4) C(13) 118.6(4) . . . yes Ag(3) N(5) C(10) 123.4(3) . . . yes Ag(3) N(5) C(11) 119.8(3) . . . yes C(10) N(5) C(11) 116.6(4) . . . yes Ag(2) N(6) C(14) 118.0(3) . . . yes Ag(2) N(6) C(18) 124.5(3) . . . yes C(14) N(6) C(18) 117.4(4) . . . yes Ag(3) N(7) C(19) 123.6(3) . . . yes Ag(3) N(7) C(22) 117.7(3) . . . yes C(19) N(7) C(22) 118.4(4) . . . yes Ag(4) N(8) C(19) 121.5(3) . . . yes Ag(4) N(8) C(20) 121.3(3) . . . yes C(19) N(8) C(20) 116.5(4) . . . yes Ag(3) N(9) C(23) 116.1(3) . . . yes Ag(3) N(9) C(27) 125.6(3) . . . yes C(23) N(9) C(27) 118.1(4) . . . yes Ag(4) N(10) C(28) 123.6(3) . . . yes Ag(4) N(10) C(31) 118.3(3) . . . yes C(28) N(10) C(31) 118.1(4) . . . yes Ag(1) N(11) C(28) 120.6(3) . . . yes Ag(1) N(11) C(29) 122.7(3) . . . yes C(28) N(11) C(29) 116.6(4) . . . yes Ag(4) N(12) C(32) 116.0(3) . . . yes Ag(4) N(12) C(36) 125.5(3) . . . yes C(32) N(12) C(36) 118.4(4) . . . yes O(1) N(13) O(2) 121.9(5) . . . yes O(1) N(13) C(37) 119.6(6) . . . yes O(2) N(13) C(37) 118.5(6) . . . yes O(3) N(14) O(4) 123.4(4) . . . yes O(3) N(14) C(38) 119.8(5) . . . yes O(4) N(14) C(38) 116.8(4) . . . yes O(5) N(15) O(6) 123.5(6) . . . yes O(5) N(15) C(39) 118.5(6) . . . yes O(6) N(15) C(39) 118.0(5) . . . yes O(7) N(16) O(8) 124.6(5) . . . yes O(7) N(16) C(40) 118.2(5) . . . yes O(8) N(16) C(40) 117.2(4) . . . yes N(1) C(1) N(2) 124.7(4) . . . yes N(1) C(1) H(1) 117.6 . . . no N(2) C(1) H(1) 117.6 . . . no N(2) C(2) C(3) 122.8(4) . . . yes N(2) C(2) H(2) 118.6 . . . no C(3) C(2) H(2) 118.6 . . . no C(2) C(3) C(4) 117.8(4) . . . yes C(2) C(3) H(3) 121.1 . . . no C(4) C(3) H(3) 121.1 . . . no N(1) C(4) C(3) 119.8(4) . . . yes N(1) C(4) C(5) 116.7(4) . . . yes C(3) C(4) C(5) 123.4(4) . . . yes N(3) C(5) C(4) 116.7(4) . . . yes N(3) C(5) C(6) 121.2(4) . . . yes C(4) C(5) C(6) 122.2(4) . . . yes C(5) C(6) C(7) 119.5(4) . . . yes C(5) C(6) H(4) 120.2 . . . no C(7) C(6) H(4) 120.2 . . . no C(6) C(7) C(8) 119.2(4) . . . yes C(6) C(7) H(5) 120.4 . . . no C(8) C(7) H(5) 120.4 . . . no C(7) C(8) C(9) 118.3(4) . . . yes C(7) C(8) H(6) 120.8 . . . no C(9) C(8) H(6) 120.8 . . . no N(3) C(9) C(8) 123.4(4) . . . yes N(3) C(9) H(7) 118.3 . . . no C(8) C(9) H(7) 118.3 . . . no N(4) C(10) N(5) 125.0(4) . . . yes N(4) C(10) H(8) 117.5 . . . no N(5) C(10) H(8) 117.5 . . . no N(5) C(11) C(12) 121.8(4) . . . yes N(5) C(11) H(9) 119.1 . . . no C(12) C(11) H(9) 119.1 . . . no C(11) C(12) C(13) 118.6(5) . . . yes C(11) C(12) H(10) 120.7 . . . no C(13) C(12) H(10) 120.7 . . . no N(4) C(13) C(12) 119.3(4) . . . yes N(4) C(13) C(14) 117.6(4) . . . yes C(12) C(13) C(14) 123.0(4) . . . yes N(6) C(14) C(13) 117.0(4) . . . yes N(6) C(14) C(15) 122.0(4) . . . yes C(13) C(14) C(15) 121.0(4) . . . yes C(14) C(15) C(16) 119.2(4) . . . yes C(14) C(15) H(11) 120.4 . . . no C(16) C(15) H(11) 120.4 . . . no C(15) C(16) C(17) 118.7(5) . . . yes C(15) C(16) H(12) 120.6 . . . no C(17) C(16) H(12) 120.6 . . . no C(16) C(17) C(18) 118.7(4) . . . yes C(16) C(17) H(13) 120.6 . . . no C(18) C(17) H(13) 120.7 . . . no N(6) C(18) C(17) 123.9(4) . . . yes N(6) C(18) H(14) 118.0 . . . no C(17) C(18) H(14) 118.0 . . . no N(7) C(19) N(8) 124.6(4) . . . yes N(7) C(19) H(15) 117.7 . . . no N(8) C(19) H(15) 117.7 . . . no N(8) C(20) C(21) 122.3(4) . . . yes N(8) C(20) H(16) 118.9 . . . no C(21) C(20) H(16) 118.9 . . . no C(20) C(21) C(22) 118.0(4) . . . yes C(20) C(21) H(17) 121.0 . . . no C(22) C(21) H(17) 121.0 . . . no N(7) C(22) C(21) 120.2(4) . . . yes N(7) C(22) C(23) 117.0(4) . . . yes C(21) C(22) C(23) 122.8(4) . . . yes N(9) C(23) C(22) 116.6(4) . . . yes N(9) C(23) C(24) 121.9(4) . . . yes C(22) C(23) C(24) 121.5(4) . . . yes C(23) C(24) C(25) 119.0(5) . . . yes C(23) C(24) H(18) 120.5 . . . no C(25) C(24) H(18) 120.5 . . . no C(24) C(25) C(26) 119.3(5) . . . yes C(24) C(25) H(19) 120.4 . . . no C(26) C(25) H(19) 120.4 . . . no C(25) C(26) C(27) 118.8(5) . . . yes C(25) C(26) H(20) 120.6 . . . no C(27) C(26) H(20) 120.6 . . . no N(9) C(27) C(26) 122.9(5) . . . yes N(9) C(27) H(21) 118.6 . . . no C(26) C(27) H(21) 118.6 . . . no N(10) C(28) N(11) 125.1(4) . . . yes N(10) C(28) H(22) 117.5 . . . no N(11) C(28) H(22) 117.5 . . . no N(11) C(29) C(30) 122.1(4) . . . yes N(11) C(29) H(23) 119.0 . . . no C(30) C(29) H(23) 119.0 . . . no C(29) C(30) C(31) 117.9(5) . . . yes C(29) C(30) H(24) 121.0 . . . no C(31) C(30) H(24) 121.0 . . . no N(10) C(31) C(30) 120.2(4) . . . yes N(10) C(31) C(32) 117.0(4) . . . yes C(30) C(31) C(32) 122.7(4) . . . yes N(12) C(32) C(31) 116.8(4) . . . yes N(12) C(32) C(33) 121.7(4) . . . yes C(31) C(32) C(33) 121.5(4) . . . yes C(32) C(33) C(34) 118.7(4) . . . yes C(32) C(33) H(25) 120.6 . . . no C(34) C(33) H(25) 120.6 . . . no C(33) C(34) C(35) 119.4(5) . . . yes C(33) C(34) H(26) 120.3 . . . no C(35) C(34) H(26) 120.3 . . . no C(34) C(35) C(36) 118.5(4) . . . yes C(34) C(35) H(27) 120.8 . . . no C(36) C(35) H(27) 120.8 . . . no N(12) C(36) C(35) 123.3(4) . . . yes N(12) C(36) H(28) 118.4 . . . no C(35) C(36) H(28) 118.4 . . . no N(13) C(37) H(29) 109.5 . . . no N(13) C(37) H(30) 109.5 . . . no N(13) C(37) H(31) 109.5 . . . no H(29) C(37) H(30) 109.5 . . . no H(29) C(37) H(31) 109.5 . . . no H(30) C(37) H(31) 109.5 . . . no N(14) C(38) H(32) 109.5 . . . no N(14) C(38) H(33) 109.5 . . . no N(14) C(38) H(34) 109.5 . . . no H(32) C(38) H(33) 109.5 . . . no H(32) C(38) H(34) 109.5 . . . no H(33) C(38) H(34) 109.5 . . . no N(15) C(39) H(35) 109.5 . . . no N(15) C(39) H(36) 109.5 . . . no N(15) C(39) H(37) 109.5 . . . no H(35) C(39) H(36) 109.5 . . . no H(35) C(39) H(37) 109.5 . . . no H(36) C(39) H(37) 109.5 . . . no N(16) C(40) H(38) 109.5 . . . no N(16) C(40) H(39) 109.5 . . . no N(16) C(40) H(40) 109.5 . . . no H(38) C(40) H(39) 109.5 . . . no H(38) C(40) H(40) 109.5 . . . no H(39) C(40) H(40) 109.5 . . . no F(1) B(1) F(2) 111.3(5) . . . yes F(1) B(1) F(3) 109.9(5) . . . yes F(1) B(1) F(4) 111.3(5) . . . yes F(2) B(1) F(3) 107.7(5) . . . yes F(2) B(1) F(4) 107.9(5) . . . yes F(3) B(1) F(4) 108.7(5) . . . yes F(5) B(2) F(6) 112.7(8) . . . yes F(5) B(2) F(7) 110.3(6) . . . yes F(5) B(2) F(8) 105.6(6) . . . yes F(6) B(2) F(7) 109.3(7) . . . yes F(6) B(2) F(8) 105.8(6) . . . yes F(7) B(2) F(8) 113.1(7) . . . yes F(9) B(3) F(10) 109.9(5) . . . yes F(9) B(3) F(11) 111.0(4) . . . yes F(9) B(3) F(12) 108.7(5) . . . yes F(10) B(3) F(11) 107.4(5) . . . yes F(10) B(3) F(12) 109.9(4) . . . yes F(11) B(3) F(12) 110.1(5) . . . 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(4) C(34) 3.343(4) . 2_667 ? Ag(4) C(35) 3.398(4) . 2_667 ? F(1) C(37) 3.210(9) . 1_455 ? F(1) C(40) 3.554(7) . 1_455 ? F(2) C(40) 3.265(6) . 1_455 ? F(2) N(16) 3.499(5) . 1_455 ? F(2) O(8) 3.537(4) . 1_455 ? F(3) C(21) 3.106(5) . 2_667 ? F(4) C(34) 3.191(7) . 2_567 ? F(4) C(16) 3.446(7) . 1_456 ? F(4) F(4) 3.486(9) . 2_567 ? F(4) N(16) 3.592(6) . 1_455 ? F(5) C(38) 2.836(10) . 1_554 ? F(5) C(38) 3.54(1) . 2_676 ? F(6) N(14) 3.01(1) . 2_676 ? F(6) O(3) 3.008(9) . 2_676 ? F(6) C(38) 3.353(10) . 2_676 ? F(6) C(39) 3.388(9) . 2_676 ? F(6) O(4) 3.48(1) . 2_676 ? F(7) N(15) 3.317(8) . 2_676 ? F(7) O(6) 3.460(8) . 2_676 ? F(7) C(37) 3.53(1) . 1_554 ? F(9) C(7) 3.277(6) . 2_676 ? F(9) C(39) 3.464(6) . 1_655 ? F(10) C(39) 3.070(6) . 1_655 ? F(10) C(11) 3.135(5) . 2_766 ? F(10) C(9) 3.422(6) . 1_655 ? F(11) C(11) 3.289(6) . 2_766 ? F(12) C(8) 3.130(7) . 1_655 ? F(12) C(9) 3.149(6) . 1_655 ? F(12) F(12) 3.228(8) . 2_776 ? F(12) C(8) 3.373(6) . 2_676 ? F(12) C(26) 3.542(7) . 1_565 ? O(1) C(7) 3.405(7) . 2_676 ? O(1) C(6) 3.567(7) . 2_676 ? O(2) C(35) 3.396(7) . 2_667 ? O(3) C(3) 3.585(6) . 2_676 ? O(4) C(6) 3.325(6) . 2_676 ? O(4) C(21) 3.328(6) . 1_565 ? O(4) C(3) 3.397(6) . 2_676 ? O(4) O(5) 3.422(6) . 2_677 ? O(5) C(21) 3.533(7) . 2_667 ? O(5) C(38) 3.589(7) . 2_677 ? O(6) O(6) 3.15(1) . 2_577 ? O(6) C(37) 3.494(8) . 2_677 ? O(6) C(37) 3.594(8) . 1_455 ? O(7) C(35) 3.083(6) . 2_667 ? O(7) C(34) 3.173(6) . 2_667 ? O(8) C(15) 3.157(6) . 2_766 ? O(8) C(12) 3.468(6) . 2_766 ? N(1) C(7) 3.458(4) . 2_676 ? N(4) C(11) 3.531(5) . 2_766 ? N(5) C(12) 3.490(5) . 2_766 ? N(5) C(13) 3.534(4) . 2_766 ? N(6) C(27) 3.439(5) . 2_766 ? N(8) C(34) 3.507(5) . 2_667 ? N(9) C(18) 3.445(5) . 2_766 ? N(9) C(17) 3.484(5) . 2_766 ? N(12) C(36) 3.309(5) . 2_667 ? N(12) N(12) 3.338(6) . 2_667 ? C(2) C(8) 3.489(5) . 2_676 ? C(3) C(8) 3.440(5) . 2_676 ? C(3) C(9) 3.514(5) . 2_676 ? C(4) C(6) 3.366(5) . 2_676 ? C(4) C(7) 3.434(5) . 2_676 ? C(5) C(5) 3.439(7) . 2_676 ? C(5) C(6) 3.447(5) . 2_676 ? C(10) C(12) 3.533(5) . 2_766 ? C(10) C(11) 3.571(5) . 2_766 ? C(16) C(23) 3.582(5) . 2_766 ? C(17) C(23) 3.378(5) . 2_766 ? C(17) C(24) 3.453(6) . 2_766 ? C(18) C(27) 3.193(5) . 2_766 ? C(18) C(26) 3.344(6) . 2_766 ? C(20) C(33) 3.530(6) . 2_667 ? C(32) C(36) 3.394(5) . 2_667 ? #------------------------------------------------------------------------------ ###END #------------------------------------------------------------------------------ data_{[Ag4(pprd)4]2(GeF6)}(BF4)6_8MeNO2 _database_code_depnum_ccdc_archive 'CCDC 293738' #(Complex 3) CCDC-293738 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C80 H80 Ag8 B6 F30 Ge N32 O16 ' _chemical_formula_moiety ; '(C36 H28 Ag4 N12 4+)2, 8(C H3 N O2), (B F4 -)6, F6 Ge 2- ' ; _chemical_formula_weight 3316.06 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-P 1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 12.252(6) _cell_length_b 14.989(7) _cell_length_c 15.436(7) _cell_angle_alpha 93.406(4) _cell_angle_beta 103.691(5) _cell_angle_gamma 100.946(6) _cell_volume 2687(2) _cell_formula_units_Z 1 _cell_measurement_reflns_used 7100 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 150.2 #------------------------------------------------------------------------------ _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.150 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 2.049 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1620.00 _exptl_absorpt_coefficient_mu 1.825 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Jacobson, 1998)' _exptl_absorpt_correction_T_min 0.662 _exptl_absorpt_correction_T_max 0.761 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.62 _diffrn_reflns_number 20976 _diffrn_reflns_av_R_equivalents 0.032 _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 1.00 _diffrn_measured_fraction_theta_full 1.00 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement was carried out 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 11769 _reflns_number_gt 8494 _reflns_threshold_expression >2.0sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0511 _refine_ls_wR_factor_ref 0.1173 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 11769 _refine_ls_number_parameters 785 _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.0465P)^2^+3.2797P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max -0.0010 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0000 _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_diff_density_max 1.14 _refine_diff_density_min -0.68 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Ag Ag -0.897 1.101 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; B B 0.001 0.001 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ge Ge 0.155 1.800 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #------------------------------------------------------------------------------ # 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag(1) Ag 0.40434(4) 0.76686(3) 0.59458(3) 0.0310(1) Uani 1.00 1 d . . . Ag(2) Ag 0.74049(4) 0.66253(3) 0.37864(3) 0.0345(1) Uani 1.00 1 d . . . Ag(3) Ag 0.81695(4) 0.32191(3) 0.59268(3) 0.0334(1) Uani 1.00 1 d . . . Ag(4) Ag 0.47676(4) 0.42977(3) 0.80022(3) 0.0317(1) Uani 1.00 1 d . . . Ge(1) Ge 0.5000 0.5000 0.5000 0.0220(2) Uani 1.00 2 d S . . F(1) F -0.0492(5) 0.7270(4) 0.9275(3) 0.099(2) Uani 1.00 1 d . . . F(2) F 0.0565(4) 0.6743(3) 0.8435(3) 0.065(1) Uani 1.00 1 d . . . F(3) F 0.1177(4) 0.6947(4) 0.9913(4) 0.120(2) Uani 1.00 1 d . . . F(4) F -0.0277(5) 0.5840(3) 0.9271(4) 0.105(2) Uani 1.00 1 d . . . F(5) F 0.5447(5) 0.8424(8) 0.0573(6) 0.224(5) Uani 1.00 1 d . . . F(6) F 0.6604(10) 0.9231(4) 0.1803(6) 0.207(5) Uani 1.00 1 d . . . F(7) F 0.7288(5) 0.8640(5) 0.0778(4) 0.130(2) Uani 1.00 1 d . . . F(8) F 0.6351(3) 0.7768(3) 0.1612(3) 0.062(1) Uani 1.00 1 d . . . F(9) F 0.9112(4) 0.8535(3) 0.6540(3) 0.067(1) Uani 1.00 1 d . . . F(10) F 1.0775(3) 0.8124(3) 0.6489(2) 0.0500(9) Uani 1.00 1 d . . . F(11) F 0.9280(4) 0.7707(3) 0.5306(3) 0.080(1) Uani 1.00 1 d . . . F(12) F 1.0146(4) 0.9192(3) 0.5645(4) 0.087(2) Uani 1.00 1 d . . . F(13) F 0.4251(3) 0.5905(2) 0.5103(2) 0.0325(7) Uani 1.00 1 d . . . F(14) F 0.4732(3) 0.4611(2) 0.6022(2) 0.0351(7) Uani 1.00 1 d . . . F(15) F 0.6309(3) 0.5734(2) 0.5601(2) 0.0388(8) Uani 1.00 1 d . . . O(1) O 0.6524(5) 0.8311(4) 0.7264(4) 0.085(2) Uani 1.00 1 d . . . O(2) O 0.6182(5) 0.7642(4) 0.8367(4) 0.080(2) Uani 1.00 1 d . . . O(3) O 0.4212(4) 0.9200(3) 0.7447(3) 0.061(1) Uani 1.00 1 d . . . O(4) O 0.5872(5) 1.0083(4) 0.8008(3) 0.066(1) Uani 1.00 1 d . . . O(5) O 0.2473(6) 0.9046(6) 0.9885(5) 0.136(3) Uani 1.00 1 d . . . O(6) O 0.0883(6) 0.9488(5) 0.9688(4) 0.104(2) Uani 1.00 1 d . . . O(7) O 0.6973(4) 0.5713(4) 0.7590(3) 0.072(2) Uani 1.00 1 d . . . O(8) O 0.8164(4) 0.5206(3) 0.6981(3) 0.051(1) Uani 1.00 1 d . . . N(1) N 0.5108(3) 0.7982(3) 0.4912(3) 0.0197(8) Uani 1.00 1 d . . . N(2) N 0.6432(3) 0.7631(3) 0.4113(3) 0.0233(9) Uani 1.00 1 d . . . N(3) N 0.3404(4) 0.8800(3) 0.5151(3) 0.0252(9) Uani 1.00 1 d . . . N(4) N 0.8224(3) 0.5344(3) 0.4105(3) 0.0228(9) Uani 1.00 1 d . . . N(5) N 0.8506(3) 0.4069(3) 0.4902(3) 0.0240(9) Uani 1.00 1 d . . . N(6) N 0.8366(4) 0.6353(3) 0.2712(3) 0.0271(9) Uani 1.00 1 d . . . N(7) N 0.7187(3) 0.2987(3) 0.7000(3) 0.0223(9) Uani 1.00 1 d . . . N(8) N 0.5864(3) 0.3380(3) 0.7776(3) 0.0236(9) Uani 1.00 1 d . . . N(9) N 0.8824(4) 0.2094(3) 0.6751(3) 0.0279(10) Uani 1.00 1 d . . . N(10) N 0.4080(3) 0.5607(3) 0.7828(3) 0.0221(9) Uani 1.00 1 d . . . N(11) N 0.3723(3) 0.6860(3) 0.7013(3) 0.0238(9) Uani 1.00 1 d . . . N(12) N 0.3870(3) 0.4521(3) 0.9150(3) 0.0229(9) Uani 1.00 1 d . . . N(13) N 0.6796(6) 0.8172(4) 0.8055(4) 0.058(2) Uani 1.00 1 d . . . N(14) N 0.5011(5) 0.9542(4) 0.8076(3) 0.043(1) Uani 1.00 1 d . . . N(15) N 0.1625(6) 0.9172(4) 0.9420(4) 0.065(2) Uani 1.00 1 d . . . N(16) N 0.7738(4) 0.5814(4) 0.7196(3) 0.039(1) Uani 1.00 1 d . . . C(1) C 0.5894(4) 0.7521(3) 0.4761(3) 0.022(1) Uani 1.00 1 d . . . C(2) C 0.6172(4) 0.8267(3) 0.3576(3) 0.024(1) Uani 1.00 1 d . . . C(3) C 0.5384(4) 0.8781(3) 0.3673(3) 0.024(1) Uani 1.00 1 d . . . C(4) C 0.4830(4) 0.8609(3) 0.4350(3) 0.0200(10) Uani 1.00 1 d . . . C(5) C 0.3900(4) 0.9076(3) 0.4506(3) 0.0205(10) Uani 1.00 1 d . . . C(6) C 0.3581(4) 0.9766(3) 0.3994(3) 0.023(1) Uani 1.00 1 d . . . C(7) C 0.2722(4) 1.0173(3) 0.4164(3) 0.027(1) Uani 1.00 1 d . . . C(8) C 0.2218(4) 0.9896(3) 0.4834(4) 0.027(1) Uani 1.00 1 d . . . C(9) C 0.2593(4) 0.9217(3) 0.5321(3) 0.026(1) Uani 1.00 1 d . . . C(10) C 0.8098(4) 0.4830(3) 0.4763(3) 0.025(1) Uani 1.00 1 d . . . C(11) C 0.9089(5) 0.3817(4) 0.4329(4) 0.031(1) Uani 1.00 1 d . . . C(12) C 0.9254(4) 0.4302(3) 0.3628(4) 0.028(1) Uani 1.00 1 d . . . C(13) C 0.8813(4) 0.5093(3) 0.3531(3) 0.0200(10) Uani 1.00 1 d . . . C(14) C 0.8930(4) 0.5654(3) 0.2786(3) 0.024(1) Uani 1.00 1 d . . . C(15) C 0.9555(5) 0.5467(4) 0.2187(3) 0.031(1) Uani 1.00 1 d . . . C(16) C 0.9606(5) 0.5990(4) 0.1486(3) 0.032(1) Uani 1.00 1 d . . . C(17) C 0.9048(4) 0.6700(4) 0.1410(3) 0.031(1) Uani 1.00 1 d . . . C(18) C 0.8430(4) 0.6850(4) 0.2028(4) 0.029(1) Uani 1.00 1 d . . . C(19) C 0.6388(4) 0.3440(3) 0.7110(3) 0.025(1) Uani 1.00 1 d . . . C(20) C 0.6182(4) 0.2799(3) 0.8378(3) 0.028(1) Uani 1.00 1 d . . . C(21) C 0.6995(5) 0.2306(3) 0.8315(3) 0.028(1) Uani 1.00 1 d . . . C(22) C 0.7514(4) 0.2414(3) 0.7612(3) 0.021(1) Uani 1.00 1 d . . . C(23) C 0.8426(4) 0.1934(3) 0.7473(3) 0.024(1) Uani 1.00 1 d . . . C(24) C 0.8824(5) 0.1331(4) 0.8069(4) 0.036(1) Uani 1.00 1 d . . . C(25) C 0.9650(5) 0.0887(4) 0.7902(5) 0.050(2) Uani 1.00 1 d . . . C(26) C 1.0041(5) 0.1037(4) 0.7159(5) 0.043(2) Uani 1.00 1 d . . . C(27) C 0.9626(5) 0.1648(4) 0.6597(4) 0.037(1) Uani 1.00 1 d . . . C(28) C 0.4173(4) 0.6119(3) 0.7167(3) 0.022(1) Uani 1.00 1 d . . . C(29) C 0.3168(5) 0.7106(4) 0.7607(4) 0.036(1) Uani 1.00 1 d . . . C(30) C 0.3066(5) 0.6640(4) 0.8326(4) 0.031(1) Uani 1.00 1 d . . . C(31) C 0.3519(4) 0.5859(3) 0.8426(3) 0.021(1) Uani 1.00 1 d . . . C(32) C 0.3411(4) 0.5277(3) 0.9156(3) 0.023(1) Uani 1.00 1 d . . . C(33) C 0.2837(4) 0.5476(4) 0.9795(3) 0.027(1) Uani 1.00 1 d . . . C(34) C 0.2763(4) 0.4899(4) 1.0453(3) 0.034(1) Uani 1.00 1 d . . . C(35) C 0.3240(5) 0.4139(4) 1.0457(3) 0.032(1) Uani 1.00 1 d . . . C(36) C 0.3778(4) 0.3975(3) 0.9795(3) 0.027(1) Uani 1.00 1 d . . . C(37) C 0.7882(7) 0.8678(6) 0.8629(7) 0.093(3) Uani 1.00 1 d . . . C(38) C 0.5009(6) 0.9302(5) 0.8985(4) 0.056(2) Uani 1.00 1 d . . . C(39) C 0.1391(6) 0.8963(5) 0.8452(4) 0.050(2) Uani 1.00 1 d . . . C(40) C 0.8179(6) 0.6743(4) 0.6967(4) 0.048(2) Uani 1.00 1 d . . . B(1) B 0.0236(6) 0.6705(5) 0.9226(5) 0.037(2) Uani 1.00 1 d . . . B(2) B 0.6440(8) 0.8528(7) 0.1174(6) 0.057(2) Uani 1.00 1 d . . . B(3) B 0.9820(6) 0.8389(5) 0.5995(5) 0.041(2) Uani 1.00 1 d . . . H(1) H 0.6077 0.7086 0.5145 0.0269 Uiso 1.00 1 R . . . H(2) H 0.6540 0.8367 0.3117 0.0288 Uiso 1.00 1 R . . . H(3) H 0.5227 0.9228 0.3297 0.0294 Uiso 1.00 1 R . . . H(4) H 0.3940 0.9947 0.3547 0.0280 Uiso 1.00 1 R . . . H(5) H 0.2488 1.0629 0.3829 0.0328 Uiso 1.00 1 R . . . H(6) H 0.1636 1.0159 0.4959 0.0327 Uiso 1.00 1 R . . . H(7) H 0.2266 0.9044 0.5788 0.0317 Uiso 1.00 1 R . . . H(8) H 0.7694 0.5013 0.5157 0.0299 Uiso 1.00 1 R . . . H(9) H 0.9392 0.3295 0.4409 0.0372 Uiso 1.00 1 R . . . H(10) H 0.9647 0.4110 0.3230 0.0340 Uiso 1.00 1 R . . . H(11) H 0.9942 0.4988 0.2256 0.0376 Uiso 1.00 1 R . . . H(12) H 1.0013 0.5862 0.1072 0.0387 Uiso 1.00 1 R . . . H(13) H 0.9083 0.7074 0.0954 0.0377 Uiso 1.00 1 R . . . H(14) H 0.8036 0.7325 0.1963 0.0347 Uiso 1.00 1 R . . . H(15) H 0.6175 0.3832 0.6686 0.0298 Uiso 1.00 1 R . . . H(16) H 0.5835 0.2732 0.8852 0.0340 Uiso 1.00 1 R . . . H(17) H 0.7196 0.1906 0.8734 0.0333 Uiso 1.00 1 R . . . H(18) H 0.8536 0.1231 0.8569 0.0432 Uiso 1.00 1 R . . . H(19) H 0.9937 0.0490 0.8293 0.0598 Uiso 1.00 1 R . . . H(20) H 1.0585 0.0731 0.7029 0.0516 Uiso 1.00 1 R . . . H(21) H 0.9911 0.1753 0.6096 0.0449 Uiso 1.00 1 R . . . H(22) H 0.4588 0.5948 0.6775 0.0265 Uiso 1.00 1 R . . . H(23) H 0.2839 0.7615 0.7527 0.0430 Uiso 1.00 1 R . . . H(24) H 0.2700 0.6841 0.8741 0.0376 Uiso 1.00 1 R . . . H(25) H 0.2509 0.5988 0.9780 0.0325 Uiso 1.00 1 R . . . H(26) H 0.2392 0.5024 1.0893 0.0405 Uiso 1.00 1 R . . . H(27) H 0.3199 0.3745 1.0897 0.0378 Uiso 1.00 1 R . . . H(28) H 0.4093 0.3457 0.9795 0.0326 Uiso 1.00 1 R . . . H(29) H 0.7994 0.8466 0.9212 0.1118 Uiso 1.00 1 R . . . H(30) H 0.7871 0.9317 0.8684 0.1118 Uiso 1.00 1 R . . . H(31) H 0.8498 0.8585 0.8372 0.1118 Uiso 1.00 1 R . . . H(32) H 0.4289 0.9350 0.9107 0.0672 Uiso 1.00 1 R . . . H(33) H 0.5623 0.9712 0.9414 0.0672 Uiso 1.00 1 R . . . H(34) H 0.5116 0.8686 0.9029 0.0672 Uiso 1.00 1 R . . . H(35) H 0.0616 0.9006 0.8177 0.0597 Uiso 1.00 1 R . . . H(36) H 0.1489 0.8355 0.8315 0.0597 Uiso 1.00 1 R . . . H(37) H 0.1913 0.9391 0.8224 0.0597 Uiso 1.00 1 R . . . H(38) H 0.8830 0.7048 0.7438 0.0580 Uiso 1.00 1 R . . . H(39) H 0.7587 0.7090 0.6901 0.0580 Uiso 1.00 1 R . . . H(40) H 0.8405 0.6691 0.6415 0.0580 Uiso 1.00 1 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 Ag(1) 0.0376(2) 0.0291(2) 0.0285(2) 0.0046(2) 0.0119(2) 0.0138(2) Ag(2) 0.0316(2) 0.0304(2) 0.0432(3) 0.0169(2) 0.0063(2) -0.0026(2) Ag(3) 0.0383(3) 0.0329(2) 0.0291(2) 0.0032(2) 0.0108(2) 0.0091(2) Ag(4) 0.0368(3) 0.0281(2) 0.0345(2) 0.0138(2) 0.0120(2) 0.0036(2) Ge(1) 0.0254(4) 0.0170(4) 0.0235(4) 0.0077(3) 0.0030(3) 0.0037(3) F(1) 0.126(4) 0.133(5) 0.091(4) 0.109(4) 0.059(3) 0.044(3) F(2) 0.077(3) 0.069(3) 0.067(3) 0.025(2) 0.043(2) 0.027(2) F(3) 0.076(3) 0.165(6) 0.087(4) 0.046(4) -0.037(3) -0.062(4) F(4) 0.159(5) 0.054(3) 0.120(4) -0.011(3) 0.101(4) -0.003(3) F(5) 0.089(5) 0.39(1) 0.194(8) 0.020(6) 0.005(5) 0.239(9) F(6) 0.40(1) 0.056(4) 0.228(9) 0.044(6) 0.21(1) 0.029(5) F(7) 0.107(4) 0.179(6) 0.111(5) -0.015(4) 0.073(4) 0.027(4) F(8) 0.069(3) 0.059(3) 0.068(3) 0.028(2) 0.025(2) 0.014(2) F(9) 0.075(3) 0.056(3) 0.103(3) 0.037(2) 0.062(3) 0.035(2) F(10) 0.056(2) 0.056(2) 0.041(2) 0.029(2) 0.006(2) 0.006(2) F(11) 0.065(3) 0.094(4) 0.071(3) 0.037(3) -0.015(2) -0.010(3) F(12) 0.084(3) 0.069(3) 0.151(5) 0.047(3) 0.077(3) 0.069(3) F(13) 0.036(2) 0.021(1) 0.046(2) 0.014(1) 0.014(1) 0.008(1) F(14) 0.055(2) 0.027(2) 0.031(2) 0.014(1) 0.018(1) 0.008(1) F(15) 0.036(2) 0.025(2) 0.045(2) 0.005(1) -0.008(1) 0.004(1) O(1) 0.091(4) 0.104(5) 0.072(4) 0.037(4) 0.027(3) 0.037(4) O(2) 0.084(4) 0.066(4) 0.070(4) -0.006(3) 0.000(3) 0.009(3) O(3) 0.089(4) 0.043(3) 0.037(3) 0.014(3) -0.009(3) -0.005(2) O(4) 0.076(4) 0.077(4) 0.049(3) 0.007(3) 0.028(3) 0.019(3) O(5) 0.079(5) 0.176(8) 0.103(5) -0.034(5) -0.043(4) 0.089(5) O(6) 0.138(6) 0.096(5) 0.087(5) -0.002(4) 0.072(5) -0.011(4) O(7) 0.067(3) 0.115(5) 0.031(3) -0.001(3) 0.024(2) 0.010(3) O(8) 0.042(3) 0.034(2) 0.067(3) 0.011(2) -0.007(2) 0.006(2) N(1) 0.021(2) 0.016(2) 0.023(2) 0.006(2) 0.006(2) 0.005(2) N(2) 0.027(2) 0.017(2) 0.026(2) 0.006(2) 0.006(2) 0.003(2) N(3) 0.026(2) 0.025(2) 0.025(2) 0.008(2) 0.005(2) 0.006(2) N(4) 0.020(2) 0.023(2) 0.025(2) 0.005(2) 0.003(2) 0.000(2) N(5) 0.024(2) 0.024(2) 0.024(2) 0.007(2) 0.005(2) 0.005(2) N(6) 0.025(2) 0.023(2) 0.027(2) 0.001(2) -0.002(2) 0.001(2) N(7) 0.022(2) 0.022(2) 0.024(2) 0.006(2) 0.005(2) 0.008(2) N(8) 0.025(2) 0.018(2) 0.025(2) 0.002(2) 0.003(2) 0.001(2) N(9) 0.025(2) 0.021(2) 0.032(2) 0.005(2) -0.002(2) -0.003(2) N(10) 0.026(2) 0.024(2) 0.018(2) 0.008(2) 0.007(2) 0.004(2) N(11) 0.025(2) 0.025(2) 0.023(2) 0.004(2) 0.008(2) 0.008(2) N(12) 0.024(2) 0.021(2) 0.021(2) 0.003(2) 0.003(2) 0.003(2) N(13) 0.068(4) 0.050(4) 0.068(4) 0.029(3) 0.025(4) 0.021(3) N(14) 0.066(4) 0.036(3) 0.031(3) 0.021(3) 0.013(3) 0.007(2) N(15) 0.073(5) 0.061(4) 0.048(4) -0.018(3) 0.016(4) 0.007(3) N(16) 0.041(3) 0.047(3) 0.021(2) -0.001(2) -0.002(2) 0.004(2) C(1) 0.029(3) 0.015(2) 0.023(2) 0.007(2) 0.003(2) 0.004(2) C(2) 0.026(3) 0.025(3) 0.026(3) 0.013(2) 0.009(2) 0.004(2) C(3) 0.031(3) 0.020(2) 0.021(2) 0.002(2) 0.005(2) 0.005(2) C(4) 0.020(2) 0.018(2) 0.019(2) 0.003(2) 0.001(2) 0.002(2) C(5) 0.022(3) 0.016(2) 0.021(2) 0.000(2) 0.003(2) 0.001(2) C(6) 0.029(3) 0.018(2) 0.021(2) 0.004(2) 0.002(2) 0.005(2) C(7) 0.024(3) 0.021(3) 0.033(3) 0.005(2) -0.001(2) 0.000(2) C(8) 0.020(3) 0.028(3) 0.035(3) 0.012(2) 0.004(2) -0.002(2) C(9) 0.022(3) 0.030(3) 0.030(3) 0.008(2) 0.010(2) 0.001(2) C(10) 0.025(3) 0.027(3) 0.025(3) 0.010(2) 0.008(2) 0.001(2) C(11) 0.032(3) 0.026(3) 0.043(3) 0.015(2) 0.017(3) 0.007(2) C(12) 0.033(3) 0.023(3) 0.038(3) 0.013(2) 0.019(2) 0.006(2) C(13) 0.015(2) 0.018(2) 0.024(2) 0.001(2) 0.001(2) -0.002(2) C(14) 0.024(3) 0.020(2) 0.024(3) 0.002(2) -0.002(2) 0.002(2) C(15) 0.032(3) 0.035(3) 0.028(3) 0.004(2) 0.011(2) 0.005(2) C(16) 0.034(3) 0.036(3) 0.023(3) -0.003(2) 0.010(2) 0.001(2) C(17) 0.032(3) 0.031(3) 0.021(3) -0.007(2) -0.002(2) 0.009(2) C(18) 0.023(3) 0.025(3) 0.035(3) 0.003(2) 0.000(2) 0.007(2) C(19) 0.029(3) 0.021(2) 0.024(3) 0.006(2) 0.003(2) 0.006(2) C(20) 0.033(3) 0.027(3) 0.025(3) 0.004(2) 0.008(2) 0.005(2) C(21) 0.039(3) 0.024(3) 0.016(2) 0.005(2) -0.001(2) 0.008(2) C(22) 0.024(3) 0.012(2) 0.022(2) 0.000(2) -0.002(2) 0.002(2) C(23) 0.022(3) 0.013(2) 0.034(3) 0.005(2) 0.000(2) 0.001(2) C(24) 0.037(3) 0.026(3) 0.044(3) 0.009(2) 0.004(3) 0.012(2) C(25) 0.043(4) 0.030(3) 0.074(5) 0.015(3) 0.002(3) 0.020(3) C(26) 0.030(3) 0.031(3) 0.067(4) 0.013(3) 0.005(3) 0.000(3) C(27) 0.029(3) 0.035(3) 0.046(4) 0.003(3) 0.010(3) -0.008(3) C(28) 0.024(3) 0.024(3) 0.020(2) 0.006(2) 0.007(2) 0.004(2) C(29) 0.042(3) 0.030(3) 0.046(3) 0.015(3) 0.023(3) 0.016(3) C(30) 0.037(3) 0.034(3) 0.033(3) 0.018(3) 0.021(3) 0.008(2) C(31) 0.018(2) 0.020(2) 0.022(2) -0.005(2) 0.007(2) 0.002(2) C(32) 0.022(3) 0.026(3) 0.018(2) -0.002(2) 0.003(2) 0.005(2) C(33) 0.027(3) 0.035(3) 0.020(2) 0.004(2) 0.009(2) 0.000(2) C(34) 0.023(3) 0.051(4) 0.022(3) -0.004(3) 0.006(2) 0.004(2) C(35) 0.035(3) 0.035(3) 0.019(3) -0.004(2) 0.003(2) 0.011(2) C(36) 0.032(3) 0.024(3) 0.020(2) -0.001(2) 0.000(2) 0.007(2) C(37) 0.045(5) 0.060(5) 0.16(1) 0.008(4) 0.004(5) 0.021(6) C(38) 0.085(5) 0.054(4) 0.030(3) 0.009(4) 0.018(3) 0.013(3) C(39) 0.056(4) 0.048(4) 0.047(4) 0.019(3) 0.010(3) 0.006(3) C(40) 0.057(4) 0.032(3) 0.049(4) 0.003(3) 0.005(3) 0.000(3) B(1) 0.043(4) 0.036(4) 0.034(4) 0.012(3) 0.012(3) 0.008(3) B(2) 0.060(5) 0.075(6) 0.049(5) 0.032(5) 0.020(4) 0.028(4) B(3) 0.045(4) 0.041(4) 0.052(4) 0.023(3) 0.026(4) 0.016(3) #------------------------------------------------------------------------------ _computing_data_collection CRYSTALCLEAR _computing_cell_refinement CRYSTALCLEAR _computing_data_reduction 'teXsan Ver. 2.0' _computing_structure_solution SAPI91 _computing_structure_refinement SHELXL97 _computing_publication_material 'teXsan Ver. 2.0' _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(1) 2.305(4) . . yes Ag(1) N(3) 2.300(4) . . yes Ag(1) N(11) 2.168(4) . . yes Ag(2) N(2) 2.196(4) . . yes Ag(2) N(4) 2.355(4) . . yes Ag(2) N(6) 2.308(5) . . yes Ag(3) N(5) 2.155(4) . . yes Ag(3) N(7) 2.273(4) . . yes Ag(3) N(9) 2.322(4) . . yes Ag(4) N(8) 2.164(5) . . yes Ag(4) N(10) 2.284(4) . . yes Ag(4) N(12) 2.335(4) . . yes Ge(1) F(13) 1.795(3) . . yes Ge(1) F(13) 1.795(3) . 2_666 yes Ge(1) F(14) 1.794(3) . . yes Ge(1) F(14) 1.794(3) . 2_666 yes Ge(1) F(15) 1.774(3) . . yes Ge(1) F(15) 1.774(3) . 2_666 yes F(1) B(1) 1.35(1) . . yes F(2) B(1) 1.373(9) . . yes F(3) B(1) 1.343(8) . . yes F(4) B(1) 1.343(8) . . yes F(5) B(2) 1.32(1) . . yes F(6) B(2) 1.34(1) . . yes F(7) B(2) 1.31(1) . . yes F(8) B(2) 1.36(1) . . yes F(9) B(3) 1.38(1) . . yes F(10) B(3) 1.378(8) . . yes F(11) B(3) 1.377(8) . . yes F(12) B(3) 1.378(9) . . yes O(1) N(13) 1.228(9) . . yes O(2) N(13) 1.191(9) . . yes O(3) N(14) 1.211(6) . . yes O(4) N(14) 1.232(8) . . yes O(5) N(15) 1.169(10) . . yes O(6) N(15) 1.24(1) . . yes O(7) N(16) 1.224(8) . . yes O(8) N(16) 1.199(8) . . yes N(1) C(1) 1.341(7) . . yes N(1) C(4) 1.353(6) . . yes N(2) C(1) 1.323(7) . . yes N(2) C(2) 1.336(7) . . yes N(3) C(5) 1.331(7) . . yes N(3) C(9) 1.338(7) . . yes N(4) C(10) 1.332(7) . . yes N(4) C(13) 1.346(7) . . yes N(5) C(10) 1.338(7) . . yes N(5) C(11) 1.341(8) . . yes N(6) C(14) 1.356(7) . . yes N(6) C(18) 1.338(7) . . yes N(7) C(19) 1.328(7) . . yes N(7) C(22) 1.356(6) . . yes N(8) C(19) 1.334(7) . . yes N(8) C(20) 1.352(7) . . yes N(9) C(23) 1.335(7) . . yes N(9) C(27) 1.345(8) . . yes N(10) C(28) 1.326(6) . . yes N(10) C(31) 1.351(7) . . yes N(11) C(28) 1.341(7) . . yes N(11) C(29) 1.338(8) . . yes N(12) C(32) 1.357(7) . . yes N(12) C(36) 1.338(7) . . yes N(13) C(37) 1.453(9) . . yes N(14) C(38) 1.470(8) . . yes N(15) C(39) 1.456(9) . . yes N(16) C(40) 1.490(8) . . yes C(1) H(1) 0.930 . . no C(2) C(3) 1.372(8) . . yes C(2) H(2) 0.930 . . no C(3) C(4) 1.386(7) . . yes C(3) H(3) 0.930 . . no C(4) C(5) 1.502(8) . . yes C(5) C(6) 1.397(7) . . yes C(6) C(7) 1.380(8) . . yes C(6) H(4) 0.930 . . no C(7) C(8) 1.370(8) . . yes C(7) H(5) 0.930 . . no C(8) C(9) 1.384(8) . . yes C(8) H(6) 0.930 . . no C(9) H(7) 0.930 . . no C(10) H(8) 0.930 . . no C(11) C(12) 1.371(8) . . yes C(11) H(9) 0.930 . . no C(12) C(13) 1.395(7) . . yes C(12) H(10) 0.930 . . no C(13) C(14) 1.483(7) . . yes C(14) C(15) 1.380(8) . . yes C(15) C(16) 1.380(8) . . yes C(15) H(11) 0.930 . . no C(16) C(17) 1.366(8) . . yes C(16) H(12) 0.930 . . no C(17) C(18) 1.383(8) . . yes C(17) H(13) 0.930 . . no C(18) H(14) 0.930 . . no C(19) H(15) 0.930 . . no C(20) C(21) 1.366(8) . . yes C(20) H(16) 0.930 . . no C(21) C(22) 1.383(8) . . yes C(21) H(17) 0.930 . . no C(22) C(23) 1.488(8) . . yes C(23) C(24) 1.399(8) . . yes C(24) C(25) 1.374(10) . . yes C(24) H(18) 0.930 . . no C(25) C(26) 1.36(1) . . yes C(25) H(19) 0.930 . . no C(26) C(27) 1.382(9) . . yes C(26) H(20) 0.930 . . no C(27) H(21) 0.930 . . no C(28) H(22) 0.930 . . no C(29) C(30) 1.363(8) . . yes C(29) H(23) 0.930 . . no C(30) C(31) 1.389(8) . . yes C(30) H(24) 0.930 . . no C(31) C(32) 1.480(7) . . yes C(32) C(33) 1.390(8) . . yes C(33) C(34) 1.381(8) . . yes C(33) H(25) 0.930 . . no C(34) C(35) 1.375(9) . . yes C(34) H(26) 0.930 . . no C(35) C(36) 1.375(8) . . yes C(35) H(27) 0.930 . . no C(36) H(28) 0.930 . . no C(37) H(29) 0.960 . . no C(37) H(30) 0.960 . . no C(37) H(31) 0.960 . . no C(38) H(32) 0.960 . . no C(38) H(33) 0.960 . . no C(38) H(34) 0.960 . . no C(39) H(35) 0.960 . . no C(39) H(36) 0.960 . . no C(39) H(37) 0.960 . . no C(40) H(38) 0.960 . . no C(40) H(39) 0.960 . . no C(40) H(40) 0.960 . . no #------------------------------------------------------------------------------ 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(1) Ag(1) N(3) 71.7(2) . . . yes N(1) Ag(1) N(11) 147.1(2) . . . yes N(3) Ag(1) N(11) 141.2(2) . . . yes N(2) Ag(2) N(4) 151.2(2) . . . yes N(2) Ag(2) N(6) 137.4(2) . . . yes N(4) Ag(2) N(6) 71.4(2) . . . yes N(5) Ag(3) N(7) 145.0(2) . . . yes N(5) Ag(3) N(9) 142.5(2) . . . yes N(7) Ag(3) N(9) 72.0(2) . . . yes N(8) Ag(4) N(10) 153.5(2) . . . yes N(8) Ag(4) N(12) 132.7(2) . . . yes N(10) Ag(4) N(12) 71.9(1) . . . yes F(13) Ge(1) F(13) 180.0 . . 2_666 yes F(13) Ge(1) F(14) 90.4(1) . . . yes F(13) Ge(1) F(14) 89.6(1) . . 2_666 yes F(13) Ge(1) F(15) 90.0(1) . . . yes F(13) Ge(1) F(15) 90.0(1) . . 2_666 yes F(13) Ge(1) F(14) 89.6(1) 2_666 . . yes F(13) Ge(1) F(14) 90.4(1) 2_666 . 2_666 yes F(13) Ge(1) F(15) 90.0(1) 2_666 . . yes F(13) Ge(1) F(15) 90.0(1) 2_666 . 2_666 yes F(14) Ge(1) F(14) 180.0 . . 2_666 yes F(14) Ge(1) F(15) 91.0(1) . . . yes F(14) Ge(1) F(15) 89.0(1) . . 2_666 yes F(14) Ge(1) F(15) 89.0(1) 2_666 . . yes F(14) Ge(1) F(15) 91.0(1) 2_666 . 2_666 yes F(15) Ge(1) F(15) 180.0 . . 2_666 yes Ag(1) N(1) C(1) 124.8(3) . . . yes Ag(1) N(1) C(4) 117.3(3) . . . yes C(1) N(1) C(4) 117.4(4) . . . yes Ag(2) N(2) C(1) 120.4(3) . . . yes Ag(2) N(2) C(2) 122.0(4) . . . yes C(1) N(2) C(2) 116.4(5) . . . yes Ag(1) N(3) C(5) 118.0(4) . . . yes Ag(1) N(3) C(9) 123.7(4) . . . yes C(5) N(3) C(9) 118.2(4) . . . yes Ag(2) N(4) C(10) 125.8(4) . . . yes Ag(2) N(4) C(13) 115.8(3) . . . yes C(10) N(4) C(13) 118.3(4) . . . yes Ag(3) N(5) C(10) 123.1(4) . . . yes Ag(3) N(5) C(11) 120.2(4) . . . yes C(10) N(5) C(11) 116.5(5) . . . yes Ag(2) N(6) C(14) 118.2(3) . . . yes Ag(2) N(6) C(18) 124.6(4) . . . yes C(14) N(6) C(18) 117.2(5) . . . yes Ag(3) N(7) C(19) 123.9(3) . . . yes Ag(3) N(7) C(22) 117.6(3) . . . yes C(19) N(7) C(22) 118.2(5) . . . yes Ag(4) N(8) C(19) 122.2(3) . . . yes Ag(4) N(8) C(20) 121.2(4) . . . yes C(19) N(8) C(20) 115.9(5) . . . yes Ag(3) N(9) C(23) 116.3(4) . . . yes Ag(3) N(9) C(27) 125.3(4) . . . yes C(23) N(9) C(27) 118.2(5) . . . yes Ag(4) N(10) C(28) 124.1(4) . . . yes Ag(4) N(10) C(31) 117.6(3) . . . yes C(28) N(10) C(31) 118.3(4) . . . yes Ag(1) N(11) C(28) 121.0(4) . . . yes Ag(1) N(11) C(29) 123.1(4) . . . yes C(28) N(11) C(29) 115.6(5) . . . yes Ag(4) N(12) C(32) 116.3(3) . . . yes Ag(4) N(12) C(36) 125.7(4) . . . yes C(32) N(12) C(36) 118.0(5) . . . yes O(1) N(13) O(2) 121.6(6) . . . yes O(1) N(13) C(37) 119.4(7) . . . yes O(2) N(13) C(37) 119.1(7) . . . yes O(3) N(14) O(4) 123.9(5) . . . yes O(3) N(14) C(38) 120.2(5) . . . yes O(4) N(14) C(38) 115.8(5) . . . yes O(5) N(15) O(6) 124.6(7) . . . yes O(5) N(15) C(39) 119.9(8) . . . yes O(6) N(15) C(39) 115.4(6) . . . yes O(7) N(16) O(8) 123.9(6) . . . yes O(7) N(16) C(40) 118.8(6) . . . yes O(8) N(16) C(40) 117.3(5) . . . yes N(1) C(1) N(2) 125.7(4) . . . yes N(1) C(1) H(1) 117.1 . . . no N(2) C(1) H(1) 117.1 . . . no N(2) C(2) C(3) 122.7(5) . . . yes N(2) C(2) H(2) 118.7 . . . no C(3) C(2) H(2) 118.6 . . . no C(2) C(3) C(4) 117.7(5) . . . yes C(2) C(3) H(3) 121.2 . . . no C(4) C(3) H(3) 121.2 . . . no N(1) C(4) C(3) 120.0(5) . . . yes N(1) C(4) C(5) 116.1(4) . . . yes C(3) C(4) C(5) 123.9(4) . . . yes N(3) C(5) C(4) 116.8(4) . . . yes N(3) C(5) C(6) 122.2(5) . . . yes C(4) C(5) C(6) 121.0(5) . . . yes C(5) C(6) C(7) 118.7(5) . . . yes C(5) C(6) H(4) 120.6 . . . no C(7) C(6) H(4) 120.6 . . . no C(6) C(7) C(8) 119.2(5) . . . yes C(6) C(7) H(5) 120.4 . . . no C(8) C(7) H(5) 120.4 . . . no C(7) C(8) C(9) 118.7(5) . . . yes C(7) C(8) H(6) 120.6 . . . no C(9) C(8) H(6) 120.6 . . . no N(3) C(9) C(8) 122.9(5) . . . yes N(3) C(9) H(7) 118.5 . . . no C(8) C(9) H(7) 118.5 . . . no N(4) C(10) N(5) 125.2(5) . . . yes N(4) C(10) H(8) 117.4 . . . no N(5) C(10) H(8) 117.4 . . . no N(5) C(11) C(12) 122.3(5) . . . yes N(5) C(11) H(9) 118.9 . . . no C(12) C(11) H(9) 118.9 . . . no C(11) C(12) C(13) 117.9(5) . . . yes C(11) C(12) H(10) 121.0 . . . no C(13) C(12) H(10) 121.0 . . . no N(4) C(13) C(12) 119.8(5) . . . yes N(4) C(13) C(14) 118.3(4) . . . yes C(12) C(13) C(14) 121.8(5) . . . yes N(6) C(14) C(13) 116.1(5) . . . yes N(6) C(14) C(15) 121.7(5) . . . yes C(13) C(14) C(15) 122.2(5) . . . yes C(14) C(15) C(16) 120.0(5) . . . yes C(14) C(15) H(11) 120.0 . . . no C(16) C(15) H(11) 120.0 . . . no C(15) C(16) C(17) 118.8(6) . . . yes C(15) C(16) H(12) 120.6 . . . no C(17) C(16) H(12) 120.6 . . . no C(16) C(17) C(18) 118.6(5) . . . yes C(16) C(17) H(13) 120.7 . . . no C(18) C(17) H(13) 120.7 . . . no N(6) C(18) C(17) 123.8(5) . . . yes N(6) C(18) H(14) 118.1 . . . no C(17) C(18) H(14) 118.1 . . . no N(7) C(19) N(8) 125.6(5) . . . yes N(7) C(19) H(15) 117.2 . . . no N(8) C(19) H(15) 117.2 . . . no N(8) C(20) C(21) 122.3(5) . . . yes N(8) C(20) H(16) 118.9 . . . no C(21) C(20) H(16) 118.9 . . . no C(20) C(21) C(22) 118.5(5) . . . yes C(20) C(21) H(17) 120.7 . . . no C(22) C(21) H(17) 120.7 . . . no N(7) C(22) C(21) 119.5(5) . . . yes N(7) C(22) C(23) 116.4(5) . . . yes C(21) C(22) C(23) 124.1(5) . . . yes N(9) C(23) C(22) 117.1(4) . . . yes N(9) C(23) C(24) 122.1(5) . . . yes C(22) C(23) C(24) 120.8(5) . . . yes C(23) C(24) C(25) 118.7(6) . . . yes C(23) C(24) H(18) 120.6 . . . no C(25) C(24) H(18) 120.6 . . . no C(24) C(25) C(26) 119.1(6) . . . yes C(24) C(25) H(19) 120.4 . . . no C(26) C(25) H(19) 120.4 . . . no C(25) C(26) C(27) 119.7(6) . . . yes C(25) C(26) H(20) 120.1 . . . no C(27) C(26) H(20) 120.1 . . . no N(9) C(27) C(26) 122.1(6) . . . yes N(9) C(27) H(21) 119.0 . . . no C(26) C(27) H(21) 118.9 . . . no N(10) C(28) N(11) 125.7(5) . . . yes N(10) C(28) H(22) 117.1 . . . no N(11) C(28) H(22) 117.1 . . . no N(11) C(29) C(30) 122.6(5) . . . yes N(11) C(29) H(23) 118.7 . . . no C(30) C(29) H(23) 118.7 . . . no C(29) C(30) C(31) 118.6(6) . . . yes C(29) C(30) H(24) 120.7 . . . no C(31) C(30) H(24) 120.7 . . . no N(10) C(31) C(30) 119.0(5) . . . yes N(10) C(31) C(32) 117.7(4) . . . yes C(30) C(31) C(32) 123.3(5) . . . yes N(12) C(32) C(31) 116.5(5) . . . yes N(12) C(32) C(33) 121.7(5) . . . yes C(31) C(32) C(33) 121.8(5) . . . yes C(32) C(33) C(34) 118.7(5) . . . yes C(32) C(33) H(25) 120.7 . . . no C(34) C(33) H(25) 120.7 . . . no C(33) C(34) C(35) 119.8(5) . . . yes C(33) C(34) H(26) 120.1 . . . no C(35) C(34) H(26) 120.1 . . . no C(34) C(35) C(36) 118.5(5) . . . yes C(34) C(35) H(27) 120.8 . . . no C(36) C(35) H(27) 120.8 . . . no N(12) C(36) C(35) 123.3(5) . . . yes N(12) C(36) H(28) 118.3 . . . no C(35) C(36) H(28) 118.3 . . . no N(13) C(37) H(29) 109.5 . . . no N(13) C(37) H(30) 109.5 . . . no N(13) C(37) H(31) 109.5 . . . no H(29) C(37) H(30) 109.5 . . . no H(29) C(37) H(31) 109.5 . . . no H(30) C(37) H(31) 109.5 . . . no N(14) C(38) H(32) 109.5 . . . no N(14) C(38) H(33) 109.5 . . . no N(14) C(38) H(34) 109.5 . . . no H(32) C(38) H(33) 109.5 . . . no H(32) C(38) H(34) 109.5 . . . no H(33) C(38) H(34) 109.5 . . . no N(15) C(39) H(35) 109.5 . . . no N(15) C(39) H(36) 109.5 . . . no N(15) C(39) H(37) 109.5 . . . no H(35) C(39) H(36) 109.5 . . . no H(35) C(39) H(37) 109.5 . . . no H(36) C(39) H(37) 109.5 . . . no N(16) C(40) H(38) 109.5 . . . no N(16) C(40) H(39) 109.5 . . . no N(16) C(40) H(40) 109.5 . . . no H(38) C(40) H(39) 109.5 . . . no H(38) C(40) H(40) 109.5 . . . no H(39) C(40) H(40) 109.5 . . . no F(1) B(1) F(2) 110.9(6) . . . yes F(1) B(1) F(3) 109.9(6) . . . yes F(1) B(1) F(4) 110.1(6) . . . yes F(2) B(1) F(3) 108.8(6) . . . yes F(2) B(1) F(4) 108.6(6) . . . yes F(3) B(1) F(4) 108.6(6) . . . yes F(5) B(2) F(6) 112(1) . . . yes F(5) B(2) F(7) 110.2(8) . . . yes F(5) B(2) F(8) 105.2(8) . . . yes F(6) B(2) F(7) 110.0(8) . . . yes F(6) B(2) F(8) 105.4(7) . . . yes F(7) B(2) F(8) 113.7(9) . . . yes F(9) B(3) F(10) 109.6(6) . . . yes F(9) B(3) F(11) 111.8(5) . . . yes F(9) B(3) F(12) 108.3(6) . . . yes F(10) B(3) F(11) 107.5(6) . . . yes F(10) B(3) F(12) 110.0(5) . . . yes F(11) B(3) F(12) 109.5(6) . . . 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(4) C(34) 3.339(5) . 2_667 ? Ag(4) C(35) 3.395(4) . 2_667 ? F(1) C(37) 3.21(1) . 1_455 ? F(1) C(40) 3.520(8) . 1_455 ? F(1) C(17) 3.599(8) . 1_456 ? F(2) C(40) 3.247(7) . 1_455 ? F(2) N(16) 3.509(6) . 1_455 ? F(2) O(8) 3.562(5) . 1_455 ? F(3) C(21) 3.088(6) . 2_667 ? F(3) C(20) 3.597(7) . 2_667 ? F(4) C(34) 3.174(8) . 2_567 ? F(4) C(16) 3.451(8) . 1_456 ? F(4) N(16) 3.527(7) . 1_455 ? F(4) F(4) 3.53(1) . 2_567 ? F(4) O(8) 3.573(7) . 1_455 ? F(5) C(38) 2.84(1) . 1_554 ? F(6) N(14) 2.97(1) . 2_676 ? F(6) O(3) 3.00(1) . 2_676 ? F(6) C(38) 3.33(1) . 2_676 ? F(6) C(39) 3.40(1) . 2_676 ? F(6) O(4) 3.45(1) . 2_676 ? F(7) N(15) 3.359(9) . 2_676 ? F(7) O(6) 3.468(10) . 2_676 ? F(7) C(37) 3.56(1) . 1_554 ? F(9) C(7) 3.275(7) . 2_676 ? F(9) C(39) 3.480(7) . 1_655 ? F(10) C(39) 3.071(7) . 1_655 ? F(10) C(11) 3.153(7) . 2_766 ? F(10) C(9) 3.429(7) . 1_655 ? F(11) C(11) 3.299(8) . 2_766 ? F(12) C(8) 3.125(8) . 1_655 ? F(12) C(9) 3.147(8) . 1_655 ? F(12) F(12) 3.24(1) . 2_776 ? F(12) C(8) 3.378(7) . 2_676 ? F(12) C(26) 3.555(8) . 1_565 ? O(1) C(7) 3.412(9) . 2_676 ? O(1) C(6) 3.575(8) . 2_676 ? O(2) C(35) 3.408(8) . 2_667 ? O(3) C(3) 3.585(7) . 2_676 ? O(4) C(21) 3.313(7) . 1_565 ? O(4) C(6) 3.325(7) . 2_676 ? O(4) C(3) 3.410(7) . 2_676 ? O(4) O(5) 3.430(8) . 2_677 ? O(5) C(21) 3.544(9) . 2_667 ? O(5) C(38) 3.568(9) . 2_677 ? O(6) O(6) 3.17(2) . 2_577 ? O(6) C(37) 3.51(1) . 2_677 ? O(6) C(37) 3.59(1) . 1_455 ? O(7) C(35) 3.086(7) . 2_667 ? O(7) C(34) 3.170(7) . 2_667 ? O(8) C(15) 3.162(7) . 2_766 ? O(8) C(12) 3.470(8) . 2_766 ? N(1) C(7) 3.420(5) . 2_676 ? N(1) C(6) 3.579(5) . 2_676 ? N(4) C(11) 3.543(6) . 2_766 ? N(5) C(12) 3.533(6) . 2_766 ? N(5) C(13) 3.539(5) . 2_766 ? N(6) C(27) 3.428(6) . 2_766 ? N(8) C(34) 3.506(6) . 2_667 ? N(9) C(18) 3.464(6) . 2_766 ? N(9) C(17) 3.495(6) . 2_766 ? N(12) C(36) 3.303(6) . 2_667 ? N(12) N(12) 3.348(7) . 2_667 ? C(2) C(8) 3.512(6) . 2_676 ? C(3) C(8) 3.452(6) . 2_676 ? C(3) C(9) 3.516(6) . 2_676 ? C(4) C(6) 3.371(6) . 2_676 ? C(4) C(7) 3.429(6) . 2_676 ? C(5) C(5) 3.460(8) . 2_676 ? C(5) C(6) 3.464(6) . 2_676 ? C(10) C(12) 3.547(6) . 2_766 ? C(10) C(11) 3.560(7) . 2_766 ? C(16) C(23) 3.577(6) . 2_766 ? C(17) C(23) 3.374(6) . 2_766 ? C(17) C(24) 3.458(7) . 2_766 ? C(18) C(27) 3.202(7) . 2_766 ? C(18) C(26) 3.358(7) . 2_766 ? C(20) C(33) 3.526(7) . 2_667 ? C(32) C(36) 3.379(6) . 2_667 ? #------------------------------------------------------------------------------ ###END #------------------------------------------------------------------------------ data_{[Ag4(pprd)4]2(SnF6)}(BF4)6_8MeNO2 _database_code_depnum_ccdc_archive 'CCDC 293739' #(Complex 4) CCDC-293739 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C80 H80 Ag8 B6 F30 N32 O16 Sn ' _chemical_formula_moiety ; '(C36 H28 Ag4 N12 4+)2, (B F4 -)6, F6 Sn 2-, 8(C H3 N O2) ' ; _chemical_formula_weight 3362.16 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_space_group_name_Hall '-p 1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 12.246(6) _cell_length_b 15.031(7) _cell_length_c 15.517(7) _cell_angle_alpha 93.390(5) _cell_angle_beta 103.344(5) _cell_angle_gamma 101.090(5) _cell_volume 2711(2) _cell_formula_units_Z 1 _cell_measurement_reflns_used 7556 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 150.2 #------------------------------------------------------------------------------ _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 2.059 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1638.00 _exptl_absorpt_coefficient_mu 1.762 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Jacobson, 1998)' _exptl_absorpt_correction_T_min 0.726 _exptl_absorpt_correction_T_max 0.838 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.62 _diffrn_reflns_number 21017 _diffrn_reflns_av_R_equivalents 0.028 _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_max 1.00 _diffrn_measured_fraction_theta_full 1.00 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 20 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement was carried out 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 11835 _reflns_number_gt 9107 _reflns_threshold_expression >2.0sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0532 _refine_ls_wR_factor_ref 0.1571 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 11835 _refine_ls_number_parameters 785 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max -0.0040 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0000 _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_diff_density_max 1.37 _refine_diff_density_min -0.90 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 6.1.1.4) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Ag Ag -0.897 1.101 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; B B 0.001 0.001 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; F F 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Sn Sn -0.654 1.425 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #------------------------------------------------------------------------------ # 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sn(1) Sn 0.5000 0.5000 0.5000 0.0254(1) Uani 1.00 2 d S . . Ag(1) Ag 0.40697(4) 0.76931(3) 0.59724(3) 0.0346(1) Uani 1.00 1 d . . . Ag(2) Ag 0.74346(4) 0.66427(3) 0.38075(3) 0.0380(1) Uani 1.00 1 d . . . Ag(3) Ag 0.81952(4) 0.32335(3) 0.59293(3) 0.0372(1) Uani 1.00 1 d . . . Ag(4) Ag 0.47834(4) 0.43054(3) 0.80129(3) 0.0350(1) Uani 1.00 1 d . . . F(1) F -0.0450(5) 0.7289(4) 0.9311(4) 0.101(2) Uani 1.00 1 d . . . F(2) F 0.0634(4) 0.6764(3) 0.8483(3) 0.065(1) Uani 1.00 1 d . . . F(3) F 0.1165(5) 0.6895(5) 0.9967(4) 0.117(2) Uani 1.00 1 d . . . F(4) F -0.0290(5) 0.5840(3) 0.9249(4) 0.103(2) Uani 1.00 1 d . . . F(5) F 0.5452(6) 0.8345(9) 0.0521(6) 0.228(6) Uani 1.00 1 d . . . F(6) F 0.658(1) 0.9211(5) 0.1793(8) 0.243(7) Uani 1.00 1 d . . . F(7) F 0.7293(6) 0.8638(6) 0.0779(5) 0.154(3) Uani 1.00 1 d . . . F(8) F 0.6360(4) 0.7781(3) 0.1610(3) 0.071(1) Uani 1.00 1 d . . . F(9) F 0.9104(4) 0.8548(3) 0.6548(4) 0.082(2) Uani 1.00 1 d . . . F(10) F 1.0758(4) 0.8136(3) 0.6503(3) 0.0566(10) Uani 1.00 1 d . . . F(11) F 0.9287(4) 0.7707(4) 0.5327(4) 0.094(2) Uani 1.00 1 d . . . F(12) F 1.0134(5) 0.9187(3) 0.5656(4) 0.093(2) Uani 1.00 1 d . . . F(13) F 0.4168(3) 0.5979(2) 0.5099(2) 0.0371(7) Uani 1.00 1 d . . . F(14) F 0.4690(3) 0.4578(2) 0.6108(2) 0.0394(7) Uani 1.00 1 d . . . F(15) F 0.6428(3) 0.5814(2) 0.5632(2) 0.0439(8) Uani 1.00 1 d . . . O(1) O 0.6546(6) 0.8325(5) 0.7270(5) 0.096(2) Uani 1.00 1 d . . . O(2) O 0.6212(6) 0.7656(5) 0.8371(5) 0.092(2) Uani 1.00 1 d . . . O(3) O 0.4253(5) 0.9223(3) 0.7456(3) 0.064(1) Uani 1.00 1 d . . . O(4) O 0.5899(5) 1.0106(4) 0.8011(4) 0.071(2) Uani 1.00 1 d . . . O(5) O 0.2477(7) 0.9020(7) 0.9876(6) 0.159(5) Uani 1.00 1 d . . . O(6) O 0.0883(8) 0.9483(5) 0.9682(5) 0.127(3) Uani 1.00 1 d . . . O(7) O 0.7005(5) 0.5704(4) 0.7607(3) 0.075(2) Uani 1.00 1 d . . . O(8) O 0.8195(4) 0.5211(3) 0.6999(3) 0.056(1) Uani 1.00 1 d . . . N(1) N 0.5157(4) 0.8019(3) 0.4938(3) 0.0256(9) Uani 1.00 1 d . . . N(2) N 0.6456(4) 0.7650(3) 0.4131(3) 0.0270(9) Uani 1.00 1 d . . . N(3) N 0.3415(4) 0.8799(3) 0.5168(3) 0.0278(9) Uani 1.00 1 d . . . N(4) N 0.8271(3) 0.5360(3) 0.4121(3) 0.0251(8) Uani 1.00 1 d . . . N(5) N 0.8529(4) 0.4087(3) 0.4905(3) 0.0286(9) Uani 1.00 1 d . . . N(6) N 0.8354(4) 0.6353(3) 0.2713(3) 0.0305(9) Uani 1.00 1 d . . . N(7) N 0.7201(4) 0.2991(3) 0.7004(3) 0.0264(9) Uani 1.00 1 d . . . N(8) N 0.5881(4) 0.3380(3) 0.7782(3) 0.0286(9) Uani 1.00 1 d . . . N(9) N 0.8830(4) 0.2107(3) 0.6737(3) 0.032(1) Uani 1.00 1 d . . . N(10) N 0.4103(4) 0.5632(3) 0.7855(3) 0.0275(9) Uani 1.00 1 d . . . N(11) N 0.3769(4) 0.6887(3) 0.7051(3) 0.0293(9) Uani 1.00 1 d . . . N(12) N 0.3875(3) 0.4532(3) 0.9148(3) 0.0268(9) Uani 1.00 1 d . . . N(13) N 0.6829(6) 0.8183(4) 0.8060(5) 0.061(2) Uani 1.00 1 d . . . N(14) N 0.5050(6) 0.9564(4) 0.8077(4) 0.049(1) Uani 1.00 1 d . . . N(15) N 0.1644(8) 0.9154(5) 0.9412(5) 0.079(2) Uani 1.00 1 d . . . N(16) N 0.7795(4) 0.5818(4) 0.7232(3) 0.040(1) Uani 1.00 1 d . . . C(1) C 0.5950(4) 0.7574(3) 0.4803(3) 0.027(1) Uani 1.00 1 d . . . C(2) C 0.6160(5) 0.8263(3) 0.3576(4) 0.029(1) Uani 1.00 1 d . . . C(3) C 0.5362(4) 0.8761(3) 0.3677(3) 0.027(1) Uani 1.00 1 d . . . C(4) C 0.4828(4) 0.8605(3) 0.4362(3) 0.0216(9) Uani 1.00 1 d . . . C(5) C 0.3913(4) 0.9070(3) 0.4513(3) 0.0217(9) Uani 1.00 1 d . . . C(6) C 0.3576(4) 0.9742(3) 0.4011(3) 0.027(1) Uani 1.00 1 d . . . C(7) C 0.2722(4) 1.0158(3) 0.4172(4) 0.031(1) Uani 1.00 1 d . . . C(8) C 0.2217(4) 0.9885(3) 0.4842(4) 0.030(1) Uani 1.00 1 d . . . C(9) C 0.2596(5) 0.9198(4) 0.5334(4) 0.032(1) Uani 1.00 1 d . . . C(10) C 0.8163(4) 0.4854(3) 0.4787(3) 0.028(1) Uani 1.00 1 d . . . C(11) C 0.9069(5) 0.3810(4) 0.4297(4) 0.034(1) Uani 1.00 1 d . . . C(12) C 0.9199(5) 0.4281(4) 0.3590(4) 0.034(1) Uani 1.00 1 d . . . C(13) C 0.8795(4) 0.5091(3) 0.3520(3) 0.0241(10) Uani 1.00 1 d . . . C(14) C 0.8914(4) 0.5658(3) 0.2774(3) 0.026(1) Uani 1.00 1 d . . . C(15) C 0.9529(5) 0.5472(4) 0.2178(4) 0.034(1) Uani 1.00 1 d . . . C(16) C 0.9587(5) 0.5997(4) 0.1483(4) 0.040(1) Uani 1.00 1 d . . . C(17) C 0.9030(5) 0.6704(4) 0.1417(4) 0.038(1) Uani 1.00 1 d . . . C(18) C 0.8428(5) 0.6859(4) 0.2036(4) 0.036(1) Uani 1.00 1 d . . . C(19) C 0.6403(4) 0.3448(3) 0.7115(3) 0.028(1) Uani 1.00 1 d . . . C(20) C 0.6196(5) 0.2803(4) 0.8386(4) 0.033(1) Uani 1.00 1 d . . . C(21) C 0.7020(5) 0.2308(3) 0.8304(3) 0.031(1) Uani 1.00 1 d . . . C(22) C 0.7522(4) 0.2418(3) 0.7609(3) 0.028(1) Uani 1.00 1 d . . . C(23) C 0.8425(4) 0.1933(3) 0.7458(4) 0.030(1) Uani 1.00 1 d . . . C(24) C 0.8817(5) 0.1335(4) 0.8040(5) 0.043(1) Uani 1.00 1 d . . . C(25) C 0.9654(6) 0.0886(4) 0.7875(5) 0.056(2) Uani 1.00 1 d . . . C(26) C 1.0050(6) 0.1037(4) 0.7131(5) 0.055(2) Uani 1.00 1 d . . . C(27) C 0.9624(5) 0.1657(4) 0.6570(4) 0.042(1) Uani 1.00 1 d . . . C(28) C 0.4205(5) 0.6150(4) 0.7191(4) 0.032(1) Uani 1.00 1 d . . . C(29) C 0.3204(5) 0.7134(4) 0.7644(4) 0.041(1) Uani 1.00 1 d . . . C(30) C 0.3092(5) 0.6648(4) 0.8353(4) 0.036(1) Uani 1.00 1 d . . . C(31) C 0.3545(4) 0.5882(3) 0.8441(3) 0.026(1) Uani 1.00 1 d . . . C(32) C 0.3425(4) 0.5277(3) 0.9162(3) 0.026(1) Uani 1.00 1 d . . . C(33) C 0.2854(5) 0.5476(4) 0.9806(4) 0.032(1) Uani 1.00 1 d . . . C(34) C 0.2761(5) 0.4896(4) 1.0458(4) 0.040(1) Uani 1.00 1 d . . . C(35) C 0.3237(5) 0.4146(4) 1.0442(3) 0.033(1) Uani 1.00 1 d . . . C(36) C 0.3780(5) 0.3980(4) 0.9792(3) 0.032(1) Uani 1.00 1 d . . . C(37) C 0.7903(7) 0.8694(6) 0.8658(9) 0.112(4) Uani 1.00 1 d . . . C(38) C 0.5027(7) 0.9318(5) 0.8987(4) 0.057(2) Uani 1.00 1 d . . . C(39) C 0.1400(7) 0.8970(5) 0.8466(5) 0.058(2) Uani 1.00 1 d . . . C(40) C 0.8245(6) 0.6754(4) 0.7058(5) 0.050(2) Uani 1.00 1 d . . . B(1) B 0.0253(6) 0.6710(5) 0.9252(5) 0.038(1) Uani 1.00 1 d . . . B(2) B 0.6453(9) 0.8554(7) 0.1200(7) 0.063(2) Uani 1.00 1 d . . . B(3) B 0.9807(7) 0.8389(5) 0.6005(6) 0.049(2) Uani 1.00 1 d . . . H(1) H 0.6171 0.7175 0.5213 0.0329 Uiso 1.00 1 R . . . H(2) H 0.6509 0.8353 0.3107 0.0352 Uiso 1.00 1 R . . . H(3) H 0.5184 0.9193 0.3292 0.0318 Uiso 1.00 1 R . . . H(4) H 0.3928 0.9915 0.3558 0.0324 Uiso 1.00 1 R . . . H(5) H 0.2495 1.0612 0.3836 0.0369 Uiso 1.00 1 R . . . H(6) H 0.1636 1.0148 0.4969 0.0365 Uiso 1.00 1 R . . . H(7) H 0.2260 0.9015 0.5792 0.0383 Uiso 1.00 1 R . . . H(8) H 0.7801 0.5058 0.5202 0.0338 Uiso 1.00 1 R . . . H(9) H 0.9358 0.3283 0.4366 0.0402 Uiso 1.00 1 R . . . H(10) H 0.9546 0.4071 0.3168 0.0406 Uiso 1.00 1 R . . . H(11) H 0.9908 0.4991 0.2241 0.0403 Uiso 1.00 1 R . . . H(12) H 0.9996 0.5873 0.1070 0.0475 Uiso 1.00 1 R . . . H(13) H 0.9057 0.7075 0.0960 0.0457 Uiso 1.00 1 R . . . H(14) H 0.8051 0.7342 0.1983 0.0427 Uiso 1.00 1 R . . . H(15) H 0.6194 0.3842 0.6697 0.0335 Uiso 1.00 1 R . . . H(16) H 0.5855 0.2738 0.8862 0.0394 Uiso 1.00 1 R . . . H(17) H 0.7226 0.1908 0.8716 0.0378 Uiso 1.00 1 R . . . H(18) H 0.8524 0.1234 0.8536 0.0511 Uiso 1.00 1 R . . . H(19) H 0.9939 0.0491 0.8265 0.0670 Uiso 1.00 1 R . . . H(20) H 1.0593 0.0732 0.6997 0.0663 Uiso 1.00 1 R . . . H(21) H 0.9899 0.1762 0.6066 0.0510 Uiso 1.00 1 R . . . H(22) H 0.4615 0.5979 0.6797 0.0388 Uiso 1.00 1 R . . . H(23) H 0.2883 0.7646 0.7572 0.0492 Uiso 1.00 1 R . . . H(24) H 0.2716 0.6835 0.8765 0.0427 Uiso 1.00 1 R . . . H(25) H 0.2539 0.5992 0.9797 0.0388 Uiso 1.00 1 R . . . H(26) H 0.2385 0.5014 1.0895 0.0479 Uiso 1.00 1 R . . . H(27) H 0.3191 0.3747 1.0875 0.0398 Uiso 1.00 1 R . . . H(28) H 0.4096 0.3464 0.9793 0.0387 Uiso 1.00 1 R . . . H(29) H 0.8542 0.8544 0.8465 0.1340 Uiso 1.00 1 R . . . H(30) H 0.7939 0.8538 0.9253 0.1340 Uiso 1.00 1 R . . . H(31) H 0.7932 0.9336 0.8647 0.1340 Uiso 1.00 1 R . . . H(32) H 0.5084 0.9858 0.9371 0.0682 Uiso 1.00 1 R . . . H(33) H 0.5662 0.9038 0.9214 0.0682 Uiso 1.00 1 R . . . H(34) H 0.4320 0.8898 0.8964 0.0682 Uiso 1.00 1 R . . . H(35) H 0.0601 0.8951 0.8213 0.0700 Uiso 1.00 1 R . . . H(36) H 0.1573 0.8394 0.8315 0.0700 Uiso 1.00 1 R . . . H(37) H 0.1860 0.9443 0.8234 0.0700 Uiso 1.00 1 R . . . H(38) H 0.8897 0.7034 0.7534 0.0596 Uiso 1.00 1 R . . . H(39) H 0.7659 0.7102 0.7020 0.0596 Uiso 1.00 1 R . . . H(40) H 0.8472 0.6736 0.6506 0.0596 Uiso 1.00 1 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 Sn(1) 0.0282(3) 0.0184(2) 0.0282(3) 0.0076(2) 0.0020(2) 0.0041(2) Ag(1) 0.0410(3) 0.0314(2) 0.0336(2) 0.0061(2) 0.0124(2) 0.0148(2) Ag(2) 0.0326(2) 0.0313(2) 0.0515(3) 0.0166(2) 0.0069(2) -0.0027(2) Ag(3) 0.0399(3) 0.0364(2) 0.0345(3) 0.0031(2) 0.0101(2) 0.0094(2) Ag(4) 0.0404(2) 0.0313(2) 0.0368(3) 0.0138(2) 0.0115(2) 0.0035(2) F(1) 0.130(5) 0.138(5) 0.085(4) 0.107(4) 0.051(3) 0.041(3) F(2) 0.072(3) 0.076(3) 0.064(3) 0.026(2) 0.038(2) 0.023(2) F(3) 0.074(4) 0.161(6) 0.088(4) 0.048(4) -0.037(3) -0.053(4) F(4) 0.127(5) 0.064(3) 0.127(5) -0.015(3) 0.083(4) -0.009(3) F(5) 0.095(5) 0.37(1) 0.197(9) 0.000(7) -0.011(5) 0.22(1) F(6) 0.48(2) 0.060(4) 0.28(1) 0.069(7) 0.25(1) 0.036(6) F(7) 0.111(5) 0.205(8) 0.142(6) -0.026(5) 0.069(5) 0.045(5) F(8) 0.068(3) 0.069(3) 0.081(3) 0.027(2) 0.013(2) 0.015(2) F(9) 0.098(4) 0.064(3) 0.128(4) 0.052(3) 0.080(3) 0.045(3) F(10) 0.063(3) 0.060(2) 0.053(2) 0.029(2) 0.012(2) 0.003(2) F(11) 0.075(3) 0.102(4) 0.093(4) 0.044(3) -0.019(3) -0.012(3) F(12) 0.091(4) 0.073(3) 0.162(5) 0.053(3) 0.079(4) 0.069(3) F(13) 0.039(2) 0.026(2) 0.049(2) 0.013(1) 0.010(1) 0.008(1) F(14) 0.054(2) 0.032(2) 0.038(2) 0.016(1) 0.016(2) 0.012(1) F(15) 0.040(2) 0.028(2) 0.051(2) 0.001(1) -0.011(2) 0.008(1) O(1) 0.091(5) 0.125(6) 0.094(5) 0.051(4) 0.035(4) 0.044(4) O(2) 0.089(5) 0.077(4) 0.091(5) -0.011(4) 0.004(4) 0.016(4) O(3) 0.092(4) 0.049(3) 0.039(3) 0.019(3) -0.009(3) -0.003(2) O(4) 0.082(4) 0.078(4) 0.052(3) 0.005(3) 0.020(3) 0.019(3) O(5) 0.107(6) 0.182(9) 0.121(7) -0.054(6) -0.059(5) 0.097(6) O(6) 0.159(8) 0.104(6) 0.114(6) -0.018(6) 0.077(6) -0.034(5) O(7) 0.060(3) 0.117(5) 0.039(3) -0.006(3) 0.019(3) 0.009(3) O(8) 0.048(3) 0.041(2) 0.070(3) 0.015(2) -0.006(2) 0.011(2) N(1) 0.031(2) 0.019(2) 0.028(2) 0.010(2) 0.005(2) 0.005(2) N(2) 0.028(2) 0.019(2) 0.034(2) 0.009(2) 0.005(2) 0.000(2) N(3) 0.030(2) 0.028(2) 0.025(2) 0.007(2) 0.004(2) 0.007(2) N(4) 0.025(2) 0.023(2) 0.027(2) 0.008(2) 0.004(2) 0.001(2) N(5) 0.028(2) 0.029(2) 0.030(2) 0.009(2) 0.006(2) 0.007(2) N(6) 0.032(2) 0.027(2) 0.031(2) 0.004(2) 0.004(2) 0.002(2) N(7) 0.028(2) 0.018(2) 0.032(2) 0.003(2) 0.005(2) 0.008(2) N(8) 0.031(2) 0.024(2) 0.030(2) 0.006(2) 0.005(2) 0.005(2) N(9) 0.029(2) 0.023(2) 0.040(3) 0.007(2) -0.002(2) -0.005(2) N(10) 0.036(2) 0.027(2) 0.020(2) 0.007(2) 0.008(2) 0.001(2) N(11) 0.035(2) 0.024(2) 0.032(2) 0.005(2) 0.012(2) 0.009(2) N(12) 0.028(2) 0.025(2) 0.024(2) 0.001(2) 0.002(2) 0.002(2) N(13) 0.073(4) 0.054(4) 0.073(5) 0.036(3) 0.025(4) 0.026(3) N(14) 0.073(4) 0.041(3) 0.037(3) 0.025(3) 0.011(3) 0.006(2) N(15) 0.088(6) 0.078(5) 0.051(4) -0.024(4) 0.014(4) -0.004(4) N(16) 0.042(3) 0.047(3) 0.025(2) 0.001(2) 0.002(2) 0.005(2) C(1) 0.029(3) 0.022(2) 0.032(3) 0.010(2) 0.005(2) 0.008(2) C(2) 0.030(3) 0.027(2) 0.030(3) 0.005(2) 0.006(2) 0.002(2) C(3) 0.032(3) 0.023(2) 0.025(3) 0.008(2) 0.005(2) 0.008(2) C(4) 0.027(2) 0.015(2) 0.021(2) 0.001(2) 0.004(2) 0.001(2) C(5) 0.023(2) 0.015(2) 0.023(2) 0.002(2) 0.001(2) 0.002(2) C(6) 0.028(2) 0.018(2) 0.033(3) 0.005(2) 0.003(2) 0.009(2) C(7) 0.031(3) 0.022(2) 0.037(3) 0.010(2) 0.002(2) 0.001(2) C(8) 0.024(2) 0.028(3) 0.040(3) 0.011(2) 0.007(2) -0.004(2) C(9) 0.028(3) 0.037(3) 0.036(3) 0.013(2) 0.014(2) 0.007(2) C(10) 0.028(3) 0.026(2) 0.029(3) 0.008(2) 0.004(2) -0.001(2) C(11) 0.032(3) 0.029(3) 0.047(3) 0.016(2) 0.014(2) 0.004(2) C(12) 0.040(3) 0.030(3) 0.041(3) 0.018(2) 0.019(3) 0.009(2) C(13) 0.019(2) 0.020(2) 0.030(3) 0.003(2) -0.001(2) 0.004(2) C(14) 0.022(2) 0.023(2) 0.028(3) 0.002(2) 0.001(2) 0.002(2) C(15) 0.035(3) 0.037(3) 0.028(3) 0.004(2) 0.009(2) 0.000(2) C(16) 0.040(3) 0.041(3) 0.032(3) 0.000(3) 0.004(2) 0.003(2) C(17) 0.037(3) 0.035(3) 0.032(3) -0.002(2) -0.005(2) 0.006(2) C(18) 0.028(3) 0.030(3) 0.042(3) 0.002(2) -0.003(2) 0.010(2) C(19) 0.028(3) 0.020(2) 0.033(3) 0.008(2) 0.001(2) 0.005(2) C(20) 0.038(3) 0.028(3) 0.028(3) 0.002(2) 0.004(2) 0.004(2) C(21) 0.038(3) 0.024(2) 0.026(3) 0.003(2) -0.004(2) 0.007(2) C(22) 0.031(3) 0.020(2) 0.025(3) 0.001(2) -0.005(2) 0.005(2) C(23) 0.024(2) 0.023(2) 0.035(3) 0.002(2) -0.006(2) 0.000(2) C(24) 0.034(3) 0.032(3) 0.060(4) 0.010(2) 0.004(3) 0.015(3) C(25) 0.039(3) 0.038(3) 0.089(5) 0.018(3) 0.000(4) 0.024(3) C(26) 0.037(3) 0.031(3) 0.094(6) 0.017(3) 0.003(4) -0.003(3) C(27) 0.031(3) 0.037(3) 0.055(4) 0.011(2) 0.001(3) -0.009(3) C(28) 0.034(3) 0.030(3) 0.034(3) 0.007(2) 0.013(2) 0.002(2) C(29) 0.049(4) 0.031(3) 0.053(4) 0.017(3) 0.024(3) 0.014(3) C(30) 0.041(3) 0.033(3) 0.042(3) 0.014(2) 0.023(3) 0.007(2) C(31) 0.027(2) 0.026(2) 0.025(3) 0.000(2) 0.006(2) 0.007(2) C(32) 0.025(2) 0.027(2) 0.022(2) 0.001(2) 0.001(2) 0.002(2) C(33) 0.030(3) 0.036(3) 0.027(3) 0.000(2) 0.006(2) 0.003(2) C(34) 0.037(3) 0.049(4) 0.027(3) -0.003(3) 0.007(2) 0.001(2) C(35) 0.033(3) 0.039(3) 0.021(3) -0.007(2) 0.004(2) 0.011(2) C(36) 0.034(3) 0.026(3) 0.027(3) -0.003(2) -0.004(2) 0.002(2) C(37) 0.046(5) 0.058(5) 0.22(1) 0.012(4) 0.006(7) -0.009(7) C(38) 0.075(5) 0.062(4) 0.033(3) 0.016(4) 0.009(3) 0.015(3) C(39) 0.071(5) 0.058(4) 0.046(4) 0.025(4) 0.007(4) 0.008(3) C(40) 0.053(4) 0.034(3) 0.056(4) 0.005(3) 0.004(3) 0.005(3) B(1) 0.033(3) 0.044(4) 0.038(4) 0.010(3) 0.008(3) 0.010(3) B(2) 0.073(6) 0.069(6) 0.062(6) 0.038(5) 0.023(5) 0.023(5) B(3) 0.055(5) 0.042(4) 0.069(5) 0.026(4) 0.036(4) 0.022(4) #------------------------------------------------------------------------------ _computing_data_collection CRYSTALCLEAR _computing_cell_refinement CRYSTALCLEAR _computing_data_reduction 'teXsan Ver. 2.0' _computing_structure_solution SAPI91 _computing_structure_refinement SHELXL97 _computing_publication_material 'teXsan Ver. 2.0' _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 Sn(1) F(13) 1.962(3) . . yes Sn(1) F(13) 1.962(3) . 2_666 yes Sn(1) F(14) 1.959(4) . . yes Sn(1) F(14) 1.959(4) . 2_666 yes Sn(1) F(15) 1.939(3) . . yes Sn(1) F(15) 1.939(3) . 2_666 yes Ag(1) N(1) 2.328(5) . . yes Ag(1) N(3) 2.293(4) . . yes Ag(1) N(11) 2.181(5) . . yes Ag(2) N(2) 2.205(5) . . yes Ag(2) N(4) 2.376(4) . . yes Ag(2) N(6) 2.308(5) . . yes Ag(3) N(5) 2.163(5) . . yes Ag(3) N(7) 2.288(5) . . yes Ag(3) N(9) 2.313(5) . . yes Ag(4) N(8) 2.180(5) . . yes Ag(4) N(10) 2.309(5) . . yes Ag(4) N(12) 2.332(5) . . yes F(1) B(1) 1.35(1) . . yes F(2) B(1) 1.379(9) . . yes F(3) B(1) 1.351(8) . . yes F(4) B(1) 1.347(8) . . yes F(5) B(2) 1.39(1) . . yes F(6) B(2) 1.27(1) . . yes F(7) B(2) 1.33(1) . . yes F(8) B(2) 1.35(1) . . yes F(9) B(3) 1.38(1) . . yes F(10) B(3) 1.375(9) . . yes F(11) B(3) 1.370(9) . . yes F(12) B(3) 1.373(10) . . yes O(1) N(13) 1.24(1) . . yes O(2) N(13) 1.19(1) . . yes O(3) N(14) 1.208(7) . . yes O(4) N(14) 1.220(9) . . yes O(5) N(15) 1.17(1) . . yes O(6) N(15) 1.27(1) . . yes O(7) N(16) 1.229(8) . . yes O(8) N(16) 1.191(8) . . yes N(1) C(1) 1.328(7) . . yes N(1) C(4) 1.342(6) . . yes N(2) C(1) 1.330(8) . . yes N(2) C(2) 1.342(7) . . yes N(3) C(5) 1.345(7) . . yes N(3) C(9) 1.327(8) . . yes N(4) C(10) 1.335(7) . . yes N(4) C(13) 1.332(7) . . yes N(5) C(10) 1.323(7) . . yes N(5) C(11) 1.359(8) . . yes N(6) C(14) 1.351(7) . . yes N(6) C(18) 1.343(7) . . yes N(7) C(19) 1.334(7) . . yes N(7) C(22) 1.353(7) . . yes N(8) C(19) 1.336(8) . . yes N(8) C(20) 1.356(7) . . yes N(9) C(23) 1.345(8) . . yes N(9) C(27) 1.349(8) . . yes N(10) C(28) 1.342(7) . . yes N(10) C(31) 1.334(8) . . yes N(11) C(28) 1.326(7) . . yes N(11) C(29) 1.349(9) . . yes N(12) C(32) 1.341(7) . . yes N(12) C(36) 1.347(7) . . yes N(13) C(37) 1.46(1) . . yes N(14) C(38) 1.486(9) . . yes N(15) C(39) 1.427(10) . . yes N(16) C(40) 1.474(8) . . yes C(1) H(1) 0.930 . . no C(2) C(3) 1.371(8) . . yes C(2) H(2) 0.930 . . no C(3) C(4) 1.380(8) . . yes C(3) H(3) 0.930 . . no C(4) C(5) 1.485(7) . . yes C(5) C(6) 1.379(7) . . yes C(6) C(7) 1.380(8) . . yes C(6) H(4) 0.930 . . no C(7) C(8) 1.372(8) . . yes C(7) H(5) 0.930 . . no C(8) C(9) 1.407(8) . . yes C(8) H(6) 0.930 . . no C(9) H(7) 0.930 . . no C(10) H(8) 0.930 . . no C(11) C(12) 1.364(9) . . yes C(11) H(9) 0.930 . . no C(12) C(13) 1.400(8) . . yes C(12) H(10) 0.930 . . no C(13) C(14) 1.495(7) . . yes C(14) C(15) 1.370(9) . . yes C(15) C(16) 1.380(8) . . yes C(15) H(11) 0.930 . . no C(16) C(17) 1.366(9) . . yes C(16) H(12) 0.930 . . no C(17) C(18) 1.373(9) . . yes C(17) H(13) 0.930 . . no C(18) H(14) 0.930 . . no C(19) H(15) 0.930 . . no C(20) C(21) 1.387(9) . . yes C(20) H(16) 0.930 . . no C(21) C(22) 1.363(8) . . yes C(21) H(17) 0.930 . . no C(22) C(23) 1.489(8) . . yes C(23) C(24) 1.383(8) . . yes C(24) C(25) 1.39(1) . . yes C(24) H(18) 0.930 . . no C(25) C(26) 1.37(1) . . yes C(25) H(19) 0.930 . . no C(26) C(27) 1.405(10) . . yes C(26) H(20) 0.930 . . no C(27) H(21) 0.930 . . no C(28) H(22) 0.930 . . no C(29) C(30) 1.373(9) . . yes C(29) H(23) 0.930 . . no C(30) C(31) 1.372(8) . . yes C(30) H(24) 0.930 . . no C(31) C(32) 1.499(7) . . yes C(32) C(33) 1.394(8) . . yes C(33) C(34) 1.384(9) . . yes C(33) H(25) 0.930 . . no C(34) C(35) 1.366(9) . . yes C(34) H(26) 0.930 . . no C(35) C(36) 1.367(9) . . yes C(35) H(27) 0.930 . . no C(36) H(28) 0.930 . . no C(37) H(29) 0.960 . . no C(37) H(30) 0.960 . . no C(37) H(31) 0.960 . . no C(38) H(32) 0.960 . . no C(38) H(33) 0.960 . . no C(38) H(34) 0.960 . . no C(39) H(35) 0.960 . . no C(39) H(36) 0.960 . . no C(39) H(37) 0.960 . . no C(40) H(38) 0.960 . . no C(40) H(39) 0.960 . . no C(40) H(40) 0.960 . . no #------------------------------------------------------------------------------ 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 F(13) Sn(1) F(13) 180.0000(1) . . 2_666 yes F(13) Sn(1) F(14) 90.4(1) . . . yes F(13) Sn(1) F(14) 89.6(1) . . 2_666 yes F(13) Sn(1) F(15) 90.2(1) . . . yes F(13) Sn(1) F(15) 89.8(1) . . 2_666 yes F(13) Sn(1) F(14) 89.6(1) 2_666 . . yes F(13) Sn(1) F(14) 90.4(1) 2_666 . 2_666 yes F(13) Sn(1) F(15) 89.8(1) 2_666 . . yes F(13) Sn(1) F(15) 90.2(1) 2_666 . 2_666 yes F(14) Sn(1) F(14) 180.0 . . 2_666 yes F(14) Sn(1) F(15) 92.2(1) . . . yes F(14) Sn(1) F(15) 87.8(1) . . 2_666 yes F(14) Sn(1) F(15) 87.8(1) 2_666 . . yes F(14) Sn(1) F(15) 92.2(1) 2_666 . 2_666 yes F(15) Sn(1) F(15) 180.0 . . 2_666 yes N(1) Ag(1) N(3) 71.7(2) . . . yes N(1) Ag(1) N(11) 146.6(2) . . . yes N(3) Ag(1) N(11) 141.7(2) . . . yes N(2) Ag(2) N(4) 151.7(2) . . . yes N(2) Ag(2) N(6) 137.0(2) . . . yes N(4) Ag(2) N(6) 71.2(2) . . . yes N(5) Ag(3) N(7) 145.0(2) . . . yes N(5) Ag(3) N(9) 142.9(2) . . . yes N(7) Ag(3) N(9) 71.6(2) . . . yes N(8) Ag(4) N(10) 153.8(2) . . . yes N(8) Ag(4) N(12) 133.1(2) . . . yes N(10) Ag(4) N(12) 71.3(2) . . . yes Ag(1) N(1) C(1) 124.5(3) . . . yes Ag(1) N(1) C(4) 116.2(4) . . . yes C(1) N(1) C(4) 118.6(5) . . . yes Ag(2) N(2) C(1) 121.2(3) . . . yes Ag(2) N(2) C(2) 122.0(4) . . . yes C(1) N(2) C(2) 115.7(5) . . . yes Ag(1) N(3) C(5) 117.9(4) . . . yes Ag(1) N(3) C(9) 123.3(4) . . . yes C(5) N(3) C(9) 118.8(5) . . . yes Ag(2) N(4) C(10) 125.5(4) . . . yes Ag(2) N(4) C(13) 115.4(3) . . . yes C(10) N(4) C(13) 118.8(5) . . . yes Ag(3) N(5) C(10) 123.5(4) . . . yes Ag(3) N(5) C(11) 120.0(4) . . . yes C(10) N(5) C(11) 116.3(5) . . . yes Ag(2) N(6) C(14) 118.6(4) . . . yes Ag(2) N(6) C(18) 124.5(4) . . . yes C(14) N(6) C(18) 116.8(5) . . . yes Ag(3) N(7) C(19) 123.4(3) . . . yes Ag(3) N(7) C(22) 117.8(4) . . . yes C(19) N(7) C(22) 118.5(5) . . . yes Ag(4) N(8) C(19) 121.6(3) . . . yes Ag(4) N(8) C(20) 120.9(4) . . . yes C(19) N(8) C(20) 116.8(5) . . . yes Ag(3) N(9) C(23) 117.0(4) . . . yes Ag(3) N(9) C(27) 124.8(4) . . . yes C(23) N(9) C(27) 118.0(5) . . . yes Ag(4) N(10) C(28) 123.7(4) . . . yes Ag(4) N(10) C(31) 118.1(3) . . . yes C(28) N(10) C(31) 118.1(5) . . . yes Ag(1) N(11) C(28) 121.1(4) . . . yes Ag(1) N(11) C(29) 122.6(4) . . . yes C(28) N(11) C(29) 116.2(5) . . . yes Ag(4) N(12) C(32) 117.0(3) . . . yes Ag(4) N(12) C(36) 125.1(4) . . . yes C(32) N(12) C(36) 117.9(5) . . . yes O(1) N(13) O(2) 121.1(7) . . . yes O(1) N(13) C(37) 121.2(8) . . . yes O(2) N(13) C(37) 117.5(8) . . . yes O(3) N(14) O(4) 124.2(6) . . . yes O(3) N(14) C(38) 119.5(6) . . . yes O(4) N(14) C(38) 116.4(5) . . . yes O(5) N(15) O(6) 124.6(9) . . . yes O(5) N(15) C(39) 121.7(10) . . . yes O(6) N(15) C(39) 113.7(8) . . . yes O(7) N(16) O(8) 123.2(6) . . . yes O(7) N(16) C(40) 117.6(6) . . . yes O(8) N(16) C(40) 119.3(6) . . . yes N(1) C(1) N(2) 125.5(5) . . . yes N(1) C(1) H(1) 117.2 . . . no N(2) C(1) H(1) 117.2 . . . no N(2) C(2) C(3) 122.4(5) . . . yes N(2) C(2) H(2) 118.8 . . . no C(3) C(2) H(2) 118.8 . . . no C(2) C(3) C(4) 118.3(5) . . . yes C(2) C(3) H(3) 120.8 . . . no C(4) C(3) H(3) 120.8 . . . no N(1) C(4) C(3) 119.2(5) . . . yes N(1) C(4) C(5) 117.4(5) . . . yes C(3) C(4) C(5) 123.3(4) . . . yes N(3) C(5) C(4) 116.5(4) . . . yes N(3) C(5) C(6) 121.2(5) . . . yes C(4) C(5) C(6) 122.4(5) . . . yes C(5) C(6) C(7) 120.6(5) . . . yes C(5) C(6) H(4) 119.7 . . . no C(7) C(6) H(4) 119.7 . . . no C(6) C(7) C(8) 118.3(5) . . . yes C(6) C(7) H(5) 120.9 . . . no C(8) C(7) H(5) 120.9 . . . no C(7) C(8) C(9) 118.5(5) . . . yes C(7) C(8) H(6) 120.7 . . . no C(9) C(8) H(6) 120.7 . . . no N(3) C(9) C(8) 122.6(5) . . . yes N(3) C(9) H(7) 118.7 . . . no C(8) C(9) H(7) 118.7 . . . no N(4) C(10) N(5) 125.2(5) . . . yes N(4) C(10) H(8) 117.4 . . . no N(5) C(10) H(8) 117.4 . . . no N(5) C(11) C(12) 122.0(5) . . . yes N(5) C(11) H(9) 119.0 . . . no C(12) C(11) H(9) 119.0 . . . no C(11) C(12) C(13) 117.9(6) . . . yes C(11) C(12) H(10) 121.0 . . . no C(13) C(12) H(10) 121.0 . . . no N(4) C(13) C(12) 119.7(5) . . . yes N(4) C(13) C(14) 118.6(4) . . . yes C(12) C(13) C(14) 121.7(5) . . . yes N(6) C(14) C(13) 115.9(5) . . . yes N(6) C(14) C(15) 122.1(5) . . . yes C(13) C(14) C(15) 122.0(5) . . . yes C(14) C(15) C(16) 120.1(6) . . . yes C(14) C(15) H(11) 119.9 . . . no C(16) C(15) H(11) 119.9 . . . no C(15) C(16) C(17) 118.3(6) . . . yes C(15) C(16) H(12) 120.8 . . . no C(17) C(16) H(12) 120.9 . . . no C(16) C(17) C(18) 119.0(6) . . . yes C(16) C(17) H(13) 120.5 . . . no C(18) C(17) H(13) 120.5 . . . no N(6) C(18) C(17) 123.7(5) . . . yes N(6) C(18) H(14) 118.2 . . . no C(17) C(18) H(14) 118.2 . . . no N(7) C(19) N(8) 124.8(5) . . . yes N(7) C(19) H(15) 117.6 . . . no N(8) C(19) H(15) 117.6 . . . no N(8) C(20) C(21) 120.9(5) . . . yes N(8) C(20) H(16) 119.5 . . . no C(21) C(20) H(16) 119.5 . . . no C(20) C(21) C(22) 118.9(5) . . . yes C(20) C(21) H(17) 120.6 . . . no C(22) C(21) H(17) 120.6 . . . no N(7) C(22) C(21) 120.1(5) . . . yes N(7) C(22) C(23) 116.3(5) . . . yes C(21) C(22) C(23) 123.7(5) . . . yes N(9) C(23) C(22) 116.7(5) . . . yes N(9) C(23) C(24) 122.5(6) . . . yes C(22) C(23) C(24) 120.8(5) . . . yes C(23) C(24) C(25) 119.4(7) . . . yes C(23) C(24) H(18) 120.3 . . . no C(25) C(24) H(18) 120.3 . . . no C(24) C(25) C(26) 118.8(7) . . . yes C(24) C(25) H(19) 120.6 . . . no C(26) C(25) H(19) 120.6 . . . no C(25) C(26) C(27) 119.1(7) . . . yes C(25) C(26) H(20) 120.4 . . . no C(27) C(26) H(20) 120.5 . . . no N(9) C(27) C(26) 122.2(7) . . . yes N(9) C(27) H(21) 118.9 . . . no C(26) C(27) H(21) 118.9 . . . no N(10) C(28) N(11) 125.4(6) . . . yes N(10) C(28) H(22) 117.3 . . . no N(11) C(28) H(22) 117.3 . . . no N(11) C(29) C(30) 121.5(6) . . . yes N(11) C(29) H(23) 119.2 . . . no C(30) C(29) H(23) 119.2 . . . no C(29) C(30) C(31) 118.8(6) . . . yes C(29) C(30) H(24) 120.6 . . . no C(31) C(30) H(24) 120.6 . . . no N(10) C(31) C(30) 120.0(5) . . . yes N(10) C(31) C(32) 116.7(5) . . . yes C(30) C(31) C(32) 123.3(5) . . . yes N(12) C(32) C(31) 116.8(5) . . . yes N(12) C(32) C(33) 121.9(5) . . . yes C(31) C(32) C(33) 121.3(5) . . . yes C(32) C(33) C(34) 119.2(6) . . . yes C(32) C(33) H(25) 120.4 . . . no C(34) C(33) H(25) 120.4 . . . no C(33) C(34) C(35) 118.2(6) . . . yes C(33) C(34) H(26) 120.9 . . . no C(35) C(34) H(26) 120.9 . . . no C(34) C(35) C(36) 120.1(5) . . . yes C(34) C(35) H(27) 119.9 . . . no C(36) C(35) H(27) 119.9 . . . no N(12) C(36) C(35) 122.6(5) . . . yes N(12) C(36) H(28) 118.7 . . . no C(35) C(36) H(28) 118.7 . . . no N(13) C(37) H(29) 109.5 . . . no N(13) C(37) H(30) 109.5 . . . no N(13) C(37) H(31) 109.5 . . . no H(29) C(37) H(30) 109.5 . . . no H(29) C(37) H(31) 109.5 . . . no H(30) C(37) H(31) 109.5 . . . no N(14) C(38) H(32) 109.5 . . . no N(14) C(38) H(33) 109.5 . . . no N(14) C(38) H(34) 109.5 . . . no H(32) C(38) H(33) 109.5 . . . no H(32) C(38) H(34) 109.5 . . . no H(33) C(38) H(34) 109.5 . . . no N(15) C(39) H(35) 109.5 . . . no N(15) C(39) H(36) 109.5 . . . no N(15) C(39) H(37) 109.5 . . . no H(35) C(39) H(36) 109.5 . . . no H(35) C(39) H(37) 109.5 . . . no H(36) C(39) H(37) 109.5 . . . no N(16) C(40) H(38) 109.5 . . . no N(16) C(40) H(39) 109.5 . . . no N(16) C(40) H(40) 109.5 . . . no H(38) C(40) H(39) 109.5 . . . no H(38) C(40) H(40) 109.5 . . . no H(39) C(40) H(40) 109.5 . . . no F(1) B(1) F(2) 111.8(6) . . . yes F(1) B(1) F(3) 109.9(6) . . . yes F(1) B(1) F(4) 110.9(6) . . . yes F(2) B(1) F(3) 109.4(6) . . . yes F(2) B(1) F(4) 107.4(6) . . . yes F(3) B(1) F(4) 107.2(6) . . . yes F(5) B(2) F(6) 118(1) . . . yes F(5) B(2) F(7) 104.4(8) . . . yes F(5) B(2) F(8) 100.9(8) . . . yes F(6) B(2) F(7) 113(1) . . . yes F(6) B(2) F(8) 106.8(9) . . . yes F(7) B(2) F(8) 111.6(9) . . . yes F(9) B(3) F(10) 109.2(7) . . . yes F(9) B(3) F(11) 113.2(6) . . . yes F(9) B(3) F(12) 107.6(7) . . . yes F(10) B(3) F(11) 107.4(6) . . . yes F(10) B(3) F(12) 109.9(6) . . . yes F(11) B(3) F(12) 109.6(7) . . . 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(4) C(34) 3.331(5) . 2_667 ? Ag(4) C(35) 3.396(5) . 2_667 ? F(1) C(37) 3.24(1) . 1_455 ? F(1) C(40) 3.467(8) . 1_455 ? F(1) C(17) 3.597(9) . 1_456 ? F(2) C(40) 3.232(8) . 1_455 ? F(2) N(16) 3.540(6) . 1_455 ? F(3) C(21) 3.069(7) . 2_667 ? F(3) C(16) 3.545(9) . 1_456 ? F(3) C(20) 3.559(7) . 2_667 ? F(4) C(34) 3.162(9) . 2_567 ? F(4) N(16) 3.445(7) . 1_455 ? F(4) C(16) 3.500(9) . 1_456 ? F(4) O(8) 3.532(7) . 1_455 ? F(4) F(4) 3.60(1) . 2_567 ? F(5) C(38) 2.87(1) . 1_554 ? F(6) N(14) 3.00(2) . 2_676 ? F(6) O(3) 3.02(1) . 2_676 ? F(6) C(38) 3.34(1) . 2_676 ? F(6) C(39) 3.43(1) . 2_676 ? F(6) O(4) 3.46(2) . 2_676 ? F(7) N(15) 3.38(1) . 2_676 ? F(7) O(6) 3.47(1) . 2_676 ? F(7) C(37) 3.54(2) . 1_554 ? F(9) C(7) 3.288(8) . 2_676 ? F(9) C(39) 3.520(8) . 1_655 ? F(10) C(39) 3.088(8) . 1_655 ? F(10) C(11) 3.174(7) . 2_766 ? F(10) C(9) 3.428(7) . 1_655 ? F(11) C(11) 3.312(9) . 2_766 ? F(12) C(8) 3.133(8) . 1_655 ? F(12) C(9) 3.166(9) . 1_655 ? F(12) F(12) 3.29(1) . 2_776 ? F(12) C(8) 3.387(8) . 2_676 ? F(12) C(26) 3.527(9) . 1_565 ? O(1) C(7) 3.428(10) . 2_676 ? O(2) C(35) 3.449(9) . 2_667 ? O(3) C(3) 3.599(7) . 2_676 ? O(4) C(21) 3.290(7) . 1_565 ? O(4) C(6) 3.357(8) . 2_676 ? O(4) C(3) 3.437(8) . 2_676 ? O(4) O(5) 3.451(9) . 2_677 ? O(5) C(21) 3.56(1) . 2_667 ? O(5) C(38) 3.57(1) . 2_677 ? O(6) O(6) 3.19(2) . 2_577 ? O(6) C(37) 3.49(1) . 2_677 ? O(6) C(37) 3.56(1) . 1_455 ? O(7) C(35) 3.108(8) . 2_667 ? O(7) C(34) 3.152(8) . 2_667 ? O(8) C(15) 3.172(8) . 2_766 ? O(8) C(12) 3.477(8) . 2_766 ? N(1) C(7) 3.364(6) . 2_676 ? N(1) C(6) 3.546(6) . 2_676 ? N(4) C(11) 3.547(6) . 2_766 ? N(5) C(13) 3.554(6) . 2_766 ? N(5) C(12) 3.593(6) . 2_766 ? N(6) C(27) 3.435(7) . 2_766 ? N(8) C(34) 3.514(7) . 2_667 ? N(9) C(18) 3.464(6) . 2_766 ? N(9) C(17) 3.520(6) . 2_766 ? N(12) C(36) 3.297(6) . 2_667 ? N(12) N(12) 3.356(7) . 2_667 ? C(1) C(7) 3.581(6) . 2_676 ? C(2) C(8) 3.541(6) . 2_676 ? C(3) C(8) 3.493(6) . 2_676 ? C(3) C(9) 3.570(6) . 2_676 ? C(4) C(6) 3.388(6) . 2_676 ? C(4) C(7) 3.440(6) . 2_676 ? C(5) C(5) 3.459(8) . 2_676 ? C(5) C(6) 3.470(6) . 2_676 ? C(10) C(11) 3.517(7) . 2_766 ? C(10) C(12) 3.565(7) . 2_766 ? C(16) C(23) 3.598(7) . 2_766 ? C(17) C(23) 3.402(7) . 2_766 ? C(17) C(24) 3.470(7) . 2_766 ? C(18) C(27) 3.216(7) . 2_766 ? C(18) C(26) 3.360(7) . 2_766 ? C(20) C(33) 3.521(7) . 2_667 ? C(32) C(36) 3.369(7) . 2_667 ? #------------------------------------------------------------------------------ ###END