# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2004 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Prof Takumi Konno' _publ_contact_author_address ; Department of Chemistry Graduate School of Science, Osaka University Departemnt of Chemisty, Graduate Sc Toyonaka Osaka 560-0043 JAPAN ; _publ_contact_author_email KONNO@CH.WANI.OSAKA-U.AC.JP _publ_section_title ; Novel aggregation of [Ni(thiolato)2(amine)2]-type square planes assisted by silver(I) ions ; loop_ _publ_author_name 'Takumi Konno' 'Masakazu Hirotsu' 'Tatsuya Kawamoto' 'Masafumi Usami' 'Takashi Yoshimura' data_[1](BF4)3*1.5H2O _database_code_depnum_ccdc_archive 'CCDC 234576' #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C24 H45 B2 Ag2 F8 N6 O1.50 Ni3 S6 ' _chemical_formula_moiety 'C24 H45 B2 Ag2 F8 N6 O1.50 Ni3 S6 ' _chemical_formula_weight 1199.46 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 12.050(2) _cell_length_b 21.185(3) _cell_length_c 16.590(2) _cell_angle_alpha 90 _cell_angle_beta 98.30(1) _cell_angle_gamma 90 _cell_volume 4190(1) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.1 _cell_measurement_theta_max 14.9 _cell_measurement_temperature 293.2 #------------------------------------------------------------------------------ _exptl_crystal_description prismatic _exptl_crystal_colour brown _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.901 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 2.605 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.750 _exptl_absorpt_correction_T_max 1.000 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 10369 _diffrn_reflns_av_R_equivalents 0.029 _diffrn_reflns_theta_min ? _diffrn_reflns_theta_max 27.50 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 0.61 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 9636 _reflns_number_gt 4702 _reflns_threshold_expression >2.0sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0507 _refine_ls_wR_factor_ref 0.1353 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 4702 _refine_ls_number_parameters 479 _refine_ls_goodness_of_fit_ref 0.993 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.0491P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.4430 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0001 _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_diff_density_max 0.67 _refine_diff_density_min -0.58 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) ; N N 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 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) ; Ni Ni 0.339 1.112 ;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) ; 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.49388(5) 0.22014(3) 0.59136(3) 0.0670(2) Uani 1.00 d . . . Ag2 Ag 0.26568(5) 0.17925(3) 0.63002(3) 0.0688(2) Uani 1.00 d . . . Ni1 Ni 0.45833(8) 0.22186(4) 0.77336(4) 0.0544(2) Uani 1.00 d . . . Ni2 Ni 0.38856(8) 0.07984(4) 0.54332(5) 0.0558(2) Uani 1.00 d . . . Ni3 Ni 0.28035(7) 0.29971(4) 0.51643(5) 0.0569(2) Uani 1.00 d . . . S1 S 0.5318(2) 0.29620(9) 0.7110(1) 0.0668(5) Uani 1.00 d . . . S2 S 0.2880(2) 0.2548(1) 0.7508(1) 0.0725(5) Uani 1.00 d . . . S3 S 0.5515(2) 0.10469(9) 0.6060(1) 0.0722(5) Uani 1.00 d . . . S4 S 0.3118(2) 0.0619(1) 0.6500(1) 0.0766(6) Uani 1.00 d . . . S5 S 0.4125(2) 0.2655(1) 0.4538(1) 0.0762(6) Uani 1.00 d . . . S6 S 0.1706(2) 0.2198(1) 0.4924(1) 0.0753(6) Uani 1.00 d . . . F1 F 0.0553(7) 0.1339(7) 0.6849(8) 0.274(7) Uani 1.00 d . . . F2 F -0.084(1) 0.1014(4) 0.7309(6) 0.261(6) Uani 1.00 d . . . F3 F -0.0810(9) 0.1908(4) 0.6787(7) 0.266(6) Uani 1.00 d . . . F4 F -0.0688(10) 0.1062(5) 0.6047(6) 0.228(4) Uani 1.00 d . . . F5 F -0.2439(6) 0.3613(3) 0.5402(4) 0.143(2) Uani 1.00 d . . . F6 F -0.1196(4) 0.4295(2) 0.6001(3) 0.097(1) Uani 1.00 d . . . F7 F -0.2936(4) 0.4311(3) 0.6282(3) 0.125(2) Uani 1.00 d . . . F8 F -0.2585(5) 0.4604(3) 0.5076(3) 0.131(2) Uani 1.00 d . . . O1 O 0.7347(8) 0.2343(4) 0.5458(5) 0.164(3) Uani 1.00 d . . . O2 O 0.869(3) 0.1325(10) 0.400(1) 0.27(1) Uani 0.50 d P . . N1 N 0.5986(4) 0.1835(3) 0.7975(3) 0.051(1) Uani 1.00 d . . . N2 N 0.4124(5) 0.1540(3) 0.8322(3) 0.058(1) Uani 1.00 d . . . N3 N 0.4416(5) 0.0894(3) 0.4439(3) 0.061(1) Uani 1.00 d . . . N4 N 0.2550(5) 0.0594(3) 0.4772(4) 0.066(2) Uani 1.00 d . . . N5 N 0.3643(5) 0.3722(3) 0.5487(3) 0.063(2) Uani 1.00 d . . . N6 N 0.1796(5) 0.3363(3) 0.5784(4) 0.067(2) Uani 1.00 d . . . C1 C 0.6774(7) 0.2801(4) 0.7527(4) 0.070(2) Uani 1.00 d . . . C2 C 0.6960(6) 0.2104(4) 0.7663(4) 0.067(2) Uani 1.00 d . . . C3 C 0.5983(6) 0.1307(3) 0.8352(4) 0.058(2) Uani 1.00 d . . . C4 C 0.6967(7) 0.0870(4) 0.8501(4) 0.074(2) Uani 1.00 d . . . C5 C 0.2358(7) 0.2104(5) 0.8324(5) 0.087(3) Uani 1.00 d . . . C6 C 0.2928(7) 0.1471(4) 0.8414(4) 0.077(2) Uani 1.00 d . . . C7 C 0.4881(6) 0.1134(3) 0.8579(4) 0.057(2) Uani 1.00 d . . . C8 C 0.4731(8) 0.0565(4) 0.9085(5) 0.094(3) Uani 1.00 d . . . C9 C 0.6269(7) 0.0929(4) 0.5191(5) 0.082(2) Uani 1.00 d . . . C10 C 0.5577(7) 0.1089(4) 0.4415(5) 0.079(2) Uani 1.00 d . . . C11 C 0.3701(7) 0.0788(4) 0.3805(4) 0.068(2) Uani 1.00 d . . . C12 C 0.3978(9) 0.0818(5) 0.2951(5) 0.107(3) Uani 1.00 d . . . C13 C 0.1893(7) 0.0208(4) 0.5984(6) 0.088(3) Uani 1.00 d . . . C14 C 0.1540(7) 0.0446(4) 0.5127(6) 0.083(2) Uani 1.00 d . . . C15 C 0.2578(7) 0.0624(3) 0.3988(5) 0.071(2) Uani 1.00 d . . . C16 C 0.1589(8) 0.0498(5) 0.3358(6) 0.112(4) Uani 1.00 d . . . C17 C 0.4848(7) 0.3418(5) 0.4483(5) 0.098(3) Uani 1.00 d . . . C18 C 0.4739(7) 0.3821(4) 0.5210(5) 0.087(3) Uani 1.00 d . . . C19 C 0.3279(8) 0.4055(4) 0.6042(5) 0.079(2) Uani 1.00 d . . . C20 C 0.3910(9) 0.4600(4) 0.6460(6) 0.119(4) Uani 1.00 d . . . C21 C 0.0461(7) 0.2583(5) 0.5190(5) 0.090(3) Uani 1.00 d . . . C22 C 0.0750(7) 0.3041(5) 0.5879(6) 0.092(3) Uani 1.00 d . . . C23 C 0.2178(7) 0.3839(4) 0.6206(5) 0.075(2) Uani 1.00 d . . . C24 C 0.1608(9) 0.4127(5) 0.6870(6) 0.119(4) Uani 1.00 d . . . B1 B -0.060(3) 0.1325(8) 0.6769(10) 0.19(1) Uani 1.00 d . . . B2 B -0.2294(8) 0.4205(5) 0.5694(5) 0.070(2) Uani 1.00 d . . . H1 H 0.7247 0.2948 0.7157 0.0832 Uiso 1.00 calc . . . H2 H 0.6952 0.3016 0.8032 0.0832 Uiso 1.00 calc . . . H3 H 0.7615 0.2038 0.8048 0.0804 Uiso 1.00 calc . . . H4 H 0.7051 0.1906 0.7163 0.0804 Uiso 1.00 calc . . . H5 H 0.6774 0.0510 0.8791 0.0890 Uiso 1.00 calc . . . H6 H 0.7174 0.0741 0.7994 0.0890 Uiso 1.00 calc . . . H7 H 0.7582 0.1082 0.8811 0.0890 Uiso 1.00 calc . . . H8 H 0.2514 0.2332 0.8821 0.1036 Uiso 1.00 calc . . . H9 H 0.1570 0.2046 0.8192 0.1036 Uiso 1.00 calc . . . H10 H 0.2576 0.1192 0.8007 0.0919 Uiso 1.00 calc . . . H11 H 0.2873 0.1303 0.8937 0.0919 Uiso 1.00 calc . . . H12 H 0.4504 0.0694 0.9586 0.1126 Uiso 1.00 calc . . . H13 H 0.4171 0.0300 0.8800 0.1126 Uiso 1.00 calc . . . H14 H 0.5418 0.0341 0.9192 0.1126 Uiso 1.00 calc . . . H15 H 0.6918 0.1189 0.5258 0.0983 Uiso 1.00 calc . . . H16 H 0.6488 0.0499 0.5176 0.0983 Uiso 1.00 calc . . . H17 H 0.5859 0.0876 0.3983 0.0941 Uiso 1.00 calc . . . H18 H 0.5602 0.1532 0.4330 0.0941 Uiso 1.00 calc . . . H19 H 0.4550 0.0520 0.2891 0.1279 Uiso 1.00 calc . . . H20 H 0.3328 0.0724 0.2576 0.1279 Uiso 1.00 calc . . . H21 H 0.4235 0.1231 0.2848 0.1279 Uiso 1.00 calc . . . H22 H 0.2063 -0.0229 0.5961 0.1049 Uiso 1.00 calc . . . H23 H 0.1289 0.0266 0.6286 0.1049 Uiso 1.00 calc . . . H24 H 0.1094 0.0815 0.5140 0.1001 Uiso 1.00 calc . . . H25 H 0.1120 0.0130 0.4812 0.1001 Uiso 1.00 calc . . . H26 H 0.1006 0.0788 0.3425 0.1344 Uiso 1.00 calc . . . H27 H 0.1797 0.0547 0.2832 0.1344 Uiso 1.00 calc . . . H28 H 0.1330 0.0079 0.3419 0.1344 Uiso 1.00 calc . . . H29 H 0.5620 0.3342 0.4461 0.1176 Uiso 1.00 calc . . . H30 H 0.4527 0.3634 0.4003 0.1176 Uiso 1.00 calc . . . H31 H 0.4807 0.4252 0.5070 0.1042 Uiso 1.00 calc . . . H32 H 0.5317 0.3713 0.5640 0.1042 Uiso 1.00 calc . . . H33 H 0.4615 0.4457 0.6730 0.1427 Uiso 1.00 calc . . . H34 H 0.4025 0.4911 0.6070 0.1427 Uiso 1.00 calc . . . H35 H 0.3491 0.4776 0.6849 0.1427 Uiso 1.00 calc . . . H36 H 0.0097 0.2805 0.4727 0.1083 Uiso 1.00 calc . . . H37 H -0.0033 0.2272 0.5348 0.1083 Uiso 1.00 calc . . . H38 H 0.0841 0.2820 0.6382 0.1101 Uiso 1.00 calc . . . H39 H 0.0167 0.3343 0.5872 0.1101 Uiso 1.00 calc . . . H40 H 0.2034 0.4476 0.7101 0.1423 Uiso 1.00 calc . . . H41 H 0.0877 0.4264 0.6648 0.1423 Uiso 1.00 calc . . . H42 H 0.1554 0.3820 0.7281 0.1423 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag1 0.0732(4) 0.0733(4) 0.0511(3) 0.0108(3) -0.0028(3) -0.0024(3) Ag2 0.0785(4) 0.0728(4) 0.0546(3) 0.0128(3) 0.0083(3) 0.0075(3) Ni1 0.0648(6) 0.0588(5) 0.0385(4) 0.0069(5) 0.0030(4) 0.0027(4) Ni2 0.0593(6) 0.0583(5) 0.0491(5) 0.0047(5) 0.0053(4) -0.0062(4) Ni3 0.0531(5) 0.0671(6) 0.0492(5) 0.0047(5) 0.0026(4) 0.0114(4) S1 0.089(1) 0.058(1) 0.0507(9) 0.001(1) 0.0034(9) 0.0043(8) S2 0.074(1) 0.085(1) 0.057(1) 0.021(1) 0.0047(10) 0.0024(10) S3 0.071(1) 0.069(1) 0.071(1) 0.006(1) -0.012(1) -0.0063(10) S4 0.097(2) 0.075(1) 0.062(1) 0.015(1) 0.025(1) 0.0121(10) S5 0.066(1) 0.115(2) 0.0456(9) 0.021(1) 0.0006(9) 0.004(1) S6 0.085(1) 0.081(1) 0.055(1) -0.013(1) -0.0054(10) 0.0151(10) F1 0.096(6) 0.38(2) 0.34(1) 0.030(8) 0.023(7) -0.14(1) F2 0.44(2) 0.158(7) 0.226(10) -0.062(9) 0.19(1) 0.024(7) F3 0.31(1) 0.159(8) 0.39(2) 0.053(8) 0.25(1) 0.063(9) F4 0.25(1) 0.23(1) 0.185(8) -0.029(9) -0.002(8) -0.005(8) F5 0.173(6) 0.093(4) 0.161(5) -0.038(4) 0.015(5) -0.048(4) F6 0.063(3) 0.117(4) 0.111(4) -0.009(3) 0.014(3) -0.006(3) F7 0.081(3) 0.219(7) 0.079(3) -0.039(4) 0.028(3) -0.038(4) F8 0.149(5) 0.158(5) 0.082(3) 0.054(4) 0.005(3) 0.030(4) O1 0.185(9) 0.142(7) 0.162(7) -0.032(6) 0.018(6) 0.015(6) O2 0.39(4) 0.14(2) 0.25(2) -0.05(2) 0.00(3) 0.02(2) N1 0.054(3) 0.059(3) 0.040(3) 0.002(3) 0.004(2) -0.003(3) N2 0.062(4) 0.070(4) 0.041(3) 0.000(3) 0.000(3) 0.001(3) N3 0.063(4) 0.068(4) 0.054(3) -0.002(3) 0.011(3) -0.014(3) N4 0.065(4) 0.059(4) 0.071(4) 0.007(3) 0.004(3) -0.009(3) N5 0.058(4) 0.070(4) 0.058(3) 0.001(3) 0.000(3) 0.022(3) N6 0.056(4) 0.074(4) 0.072(4) 0.022(3) 0.010(3) 0.016(3) C1 0.084(6) 0.072(5) 0.050(4) -0.022(4) 0.004(4) -0.002(4) C2 0.058(5) 0.086(6) 0.054(4) -0.004(4) -0.003(3) -0.002(4) C3 0.072(5) 0.053(4) 0.045(3) 0.004(4) -0.004(3) -0.012(3) C4 0.083(6) 0.070(5) 0.065(4) 0.009(4) -0.006(4) -0.003(4) C5 0.068(5) 0.130(8) 0.064(5) 0.032(5) 0.017(4) 0.016(5) C6 0.081(6) 0.107(6) 0.046(4) -0.006(5) 0.022(4) 0.012(4) C7 0.069(5) 0.054(4) 0.047(4) -0.012(4) 0.003(3) 0.002(3) C8 0.112(8) 0.077(6) 0.095(6) 0.000(5) 0.025(6) 0.020(5) C9 0.063(5) 0.081(6) 0.100(6) 0.011(4) 0.008(5) -0.017(5) C10 0.079(6) 0.083(6) 0.081(5) 0.004(5) 0.036(5) -0.003(4) C11 0.079(6) 0.072(5) 0.055(4) 0.001(4) 0.014(4) 0.001(4) C12 0.121(8) 0.141(9) 0.061(5) 0.000(7) 0.025(5) -0.010(5) C13 0.084(6) 0.074(5) 0.115(7) 0.001(5) 0.042(5) 0.003(5) C14 0.063(5) 0.082(6) 0.106(7) -0.011(5) 0.016(5) -0.009(5) C15 0.087(6) 0.054(4) 0.065(5) 0.001(4) -0.014(4) -0.012(4) C16 0.111(8) 0.109(7) 0.101(7) -0.032(6) -0.037(6) -0.005(6) C17 0.055(5) 0.167(10) 0.072(5) 0.001(6) 0.009(4) 0.046(6) C18 0.075(6) 0.102(7) 0.077(5) -0.012(5) -0.009(5) 0.036(5) C19 0.093(7) 0.066(5) 0.069(5) 0.012(5) -0.017(5) 0.000(4) C20 0.139(9) 0.076(6) 0.128(8) 0.008(6) -0.025(7) -0.005(6) C21 0.057(5) 0.122(7) 0.085(6) -0.011(5) -0.009(4) 0.055(6) C22 0.070(6) 0.106(7) 0.101(7) 0.025(5) 0.017(5) 0.036(6) C23 0.072(6) 0.078(6) 0.071(5) 0.031(5) -0.001(4) 0.011(4) C24 0.135(9) 0.123(8) 0.099(7) 0.068(7) 0.010(6) -0.013(6) B1 0.38(4) 0.10(1) 0.10(1) 0.12(2) 0.12(2) 0.033(9) B2 0.064(6) 0.088(7) 0.057(5) -0.025(5) 0.008(5) -0.020(5) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SHELXS97 _computing_structure_refinement SHELXL97 _computing_publication_material 'teXsan Ver. 1.11' _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 AG1 AG2 3.039(1) . . yes AG1 S1 2.547(2) . . yes AG1 S3 2.544(2) . . yes AG1 S5 2.539(2) . . yes AG2 S2 2.548(2) . . yes AG2 S4 2.559(2) . . yes AG2 S6 2.551(2) . . yes NI1 S1 2.144(2) . . yes NI1 S2 2.150(2) . . yes NI1 N1 1.866(5) . . yes NI1 N2 1.866(6) . . yes NI2 S3 2.150(2) . . yes NI2 S4 2.146(2) . . yes NI2 N3 1.863(6) . . yes NI2 N4 1.863(6) . . yes NI3 S5 2.149(2) . . yes NI3 S6 2.149(2) . . yes NI3 N5 1.874(6) . . yes NI3 N6 1.869(7) . . yes S1 C1 1.822(8) . . yes S2 C5 1.833(9) . . yes S3 C9 1.829(9) . . yes S4 C13 1.817(9) . . yes S5 C17 1.84(1) . . yes S6 C21 1.818(9) . . yes F1 B1 1.37(3) . . yes F2 B1 1.18(2) . . yes F3 B1 1.26(2) . . yes F4 B1 1.31(2) . . yes F5 B2 1.35(1) . . yes F6 B2 1.36(1) . . yes F7 B2 1.35(1) . . yes F8 B2 1.34(1) . . yes N1 C2 1.464(9) . . yes N1 C3 1.282(8) . . yes N2 C6 1.48(1) . . yes N2 C7 1.281(9) . . yes N3 C10 1.46(1) . . yes N3 C11 1.280(9) . . yes N4 C14 1.46(1) . . yes N4 C15 1.306(10) . . yes N5 C18 1.47(1) . . yes N5 C19 1.29(1) . . yes N6 C22 1.46(1) . . yes N6 C23 1.28(1) . . yes C1 C2 1.51(1) . . yes C3 C4 1.50(1) . . yes C3 C7 1.48(1) . . yes C5 C6 1.50(1) . . yes C7 C8 1.49(1) . . yes C9 C10 1.47(1) . . yes C11 C12 1.50(1) . . yes C11 C15 1.47(1) . . yes C13 C14 1.51(1) . . yes C15 C16 1.49(1) . . yes C17 C18 1.50(1) . . yes C19 C20 1.50(1) . . yes C19 C23 1.47(1) . . yes C21 C22 1.50(1) . . yes C23 C24 1.51(1) . . yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag AG2 AG1 S1 94.70(5) . . . yes AG2 AG1 S3 87.04(5) . . . yes AG2 AG1 S5 93.08(5) . . . yes S1 AG1 S3 121.18(6) . . . yes S1 AG1 S5 117.64(7) . . . yes S3 AG1 S5 120.96(7) . . . yes AG1 AG2 S2 89.48(5) . . . yes AG1 AG2 S4 96.79(6) . . . yes AG1 AG2 S6 91.04(6) . . . yes S2 AG2 S4 120.84(6) . . . yes S2 AG2 S6 118.33(7) . . . yes S4 AG2 S6 120.27(7) . . . yes S1 NI1 S2 97.34(9) . . . yes S1 NI1 N1 89.9(2) . . . yes S1 NI1 N2 172.9(2) . . . yes S2 NI1 N1 172.6(2) . . . yes S2 NI1 N2 89.7(2) . . . yes N1 NI1 N2 83.1(2) . . . yes S3 NI2 S4 96.70(9) . . . yes S3 NI2 N3 89.7(2) . . . yes S3 NI2 N4 173.0(2) . . . yes S4 NI2 N3 173.1(2) . . . yes S4 NI2 N4 90.3(2) . . . yes N3 NI2 N4 83.2(3) . . . yes S5 NI3 S6 97.10(9) . . . yes S5 NI3 N5 90.4(2) . . . yes S5 NI3 N6 172.5(2) . . . yes S6 NI3 N5 172.1(2) . . . yes S6 NI3 N6 89.9(2) . . . yes N5 NI3 N6 82.5(3) . . . yes AG1 S1 NI1 82.59(7) . . . yes AG1 S1 C1 103.4(2) . . . yes NI1 S1 C1 97.0(2) . . . yes AG2 S2 NI1 85.56(8) . . . yes AG2 S2 C5 104.5(3) . . . yes NI1 S2 C5 97.2(3) . . . yes AG1 S3 NI2 88.38(7) . . . yes AG1 S3 C9 102.4(3) . . . yes NI2 S3 C9 96.2(3) . . . yes AG2 S4 NI2 80.35(7) . . . yes AG2 S4 C13 105.0(3) . . . yes NI2 S4 C13 96.5(3) . . . yes AG1 S5 NI3 84.85(6) . . . yes AG1 S5 C17 104.6(3) . . . yes NI3 S5 C17 96.7(3) . . . yes AG2 S6 NI3 85.11(7) . . . yes AG2 S6 C21 102.3(3) . . . yes NI3 S6 C21 96.2(3) . . . yes NI1 N1 C2 120.2(4) . . . yes NI1 N1 C3 114.7(5) . . . yes C2 N1 C3 124.8(6) . . . yes NI1 N2 C6 119.8(5) . . . yes NI1 N2 C7 116.2(5) . . . yes C6 N2 C7 123.9(6) . . . yes NI2 N3 C10 120.4(4) . . . yes NI2 N3 C11 115.6(5) . . . yes C10 N3 C11 124.0(6) . . . yes NI2 N4 C14 120.7(5) . . . yes NI2 N4 C15 115.5(5) . . . yes C14 N4 C15 123.7(6) . . . yes NI3 N5 C18 119.9(5) . . . yes NI3 N5 C19 115.3(6) . . . yes C18 N5 C19 124.0(7) . . . yes NI3 N6 C22 120.3(5) . . . yes NI3 N6 C23 114.8(6) . . . yes C22 N6 C23 124.0(7) . . . yes S1 C1 C2 110.8(5) . . . yes N1 C2 C1 108.9(6) . . . yes N1 C3 C4 124.2(7) . . . yes N1 C3 C7 114.1(6) . . . yes C4 C3 C7 121.6(6) . . . yes S2 C5 C6 109.3(6) . . . yes N2 C6 C5 109.9(7) . . . yes N2 C7 C3 111.7(6) . . . yes N2 C7 C8 126.2(7) . . . yes C3 C7 C8 122.0(7) . . . yes S3 C9 C10 112.1(6) . . . yes N3 C10 C9 109.5(7) . . . yes N3 C11 C12 123.6(8) . . . yes N3 C11 C15 113.7(7) . . . yes C12 C11 C15 122.8(7) . . . yes S4 C13 C14 112.5(6) . . . yes N4 C14 C13 108.2(6) . . . yes N4 C15 C11 111.9(6) . . . yes N4 C15 C16 123.8(8) . . . yes C11 C15 C16 124.2(7) . . . yes S5 C17 C18 111.2(6) . . . yes N5 C18 C17 110.9(7) . . . yes N5 C19 C20 123.5(9) . . . yes N5 C19 C23 112.0(7) . . . yes C20 C19 C23 124.6(8) . . . yes S6 C21 C22 111.5(6) . . . yes N6 C22 C21 109.2(8) . . . yes N6 C23 C19 114.1(8) . . . yes N6 C23 C24 123.6(8) . . . yes C19 C23 C24 122.0(8) . . . yes F1 B1 F2 107(1) . . . yes F1 B1 F3 100(1) . . . yes F1 B1 F4 92(1) . . . yes F2 B1 F3 116(1) . . . yes F2 B1 F4 117(1) . . . yes F3 B1 F4 116(1) . . . yes F5 B2 F6 109.5(8) . . . yes F5 B2 F7 110.9(8) . . . yes F5 B2 F8 108.0(7) . . . yes F6 B2 F7 109.5(7) . . . yes F6 B2 F8 109.4(8) . . . yes F7 B2 F8 109.6(8) . . . 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 AG1 AG2 3.039(1) . . ? AG1 S1 2.547(2) . . ? AG1 S3 2.544(2) . . ? AG1 S5 2.539(2) . . ? AG2 S2 2.548(2) . . ? AG2 S4 2.559(2) . . ? AG2 S6 2.551(2) . . ? S2 O2 3.48(2) . 4_455 ? F2 C16 3.47(1) . 3_556 ? F2 C4 3.54(2) . 1_455 ? F3 O1 3.04(1) . 1_455 ? F3 C2 3.26(1) . 1_455 ? F4 O2 3.41(3) . 1_455 ? F5 O1 2.71(1) . 1_455 ? F5 C6 3.396(10) . 4_454 ? F5 C18 3.40(1) . 1_455 ? F5 C17 3.43(1) . 1_455 ? F6 C12 3.221(10) . 4_455 ? F6 C8 3.23(1) . 2_556 ? F6 C8 3.53(1) . 4_454 ? F6 C4 3.594(9) . 2_556 ? F7 C18 3.264(10) . 1_455 ? F7 C12 3.349(10) . 4_455 ? F7 C4 3.50(1) . 2_556 ? F7 C16 3.59(1) . 4_455 ? F8 C20 3.27(1) . 3_566 ? F8 C19 3.429(10) . 3_566 ? F8 C8 3.46(1) . 4_454 ? F8 C4 3.580(9) . 2_556 ? O2 C13 3.32(2) . 3_656 ? N4 C9 3.524(10) . 3_656 ? #------------------------------------------------------------------------------ data_[2](BF4)2 _database_code_depnum_ccdc_archive 'CCDC 234577' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C32 H56 B2 Ag2 F8 N8 Ni4 S8 ' _chemical_formula_moiety 'C32 H56 B2 Ag2 F8 N8 Ni4 S8 ' _chemical_formula_weight 1433.47 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x,y+1/2,-z+1/2 x,-y+1/2,z+1/2 #------------------------------------------------------------------------------ _cell_length_a 13.438(2) _cell_length_b 20.621(5) _cell_length_c 18.811(3) _cell_angle_alpha 90 _cell_angle_beta 93.03(1) _cell_angle_gamma 90 _cell_volume 5205(1) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12.7 _cell_measurement_theta_max 15.0 _cell_measurement_temperature 296.1 #------------------------------------------------------------------------------ _exptl_crystal_description octahedral _exptl_crystal_colour black _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.50 _exptl_crystal_density_diffrn 1.829 _exptl_crystal_density_meas 1.500 _exptl_crystal_density_method ? _exptl_crystal_F_000 2880.00 _exptl_absorpt_coefficient_mu 2.537 _exptl_absorpt_correction_type psi-scans _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.246 _exptl_absorpt_correction_T_max 0.281 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w _diffrn_reflns_number 29276 _diffrn_reflns_av_R_equivalents 0.029 _diffrn_reflns_theta_max 27.57 _diffrn_measured_fraction_theta_max 0.9901 _diffrn_reflns_theta_full 27.57 _diffrn_measured_fraction_theta_full 0.9901 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 24 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -2.08 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 11923 _reflns_number_gt 8762 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0450 _refine_ls_wR_factor_ref 0.1430 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 11923 _refine_ls_number_parameters 802 _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0526P)^2^+8.1838P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.25 _refine_diff_density_min -1.04 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ni Ni 0.339 1.112 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 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) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag(1) Ag -0.65505(4) -0.16834(3) -0.49672(3) 0.0788(2) Uani 1.00 1 d . . . Ag(2) Ag -0.86703(5) -0.21997(3) -0.55715(3) 0.0856(2) Uani 1.00 1 d . . . Ni(1) Ni -0.78847(5) -0.30216(3) -0.43692(3) 0.0497(2) Uani 1.00 1 d . . . Ni(2) Ni -0.72070(7) -0.21720(4) -0.66825(4) 0.0656(2) Uani 1.00 1 d . . . Ni(3) Ni -0.89333(6) -0.08285(4) -0.50242(4) 0.0589(2) Uani 1.00 1 d . . . Ni(4) Ni -0.37715(6) -0.18434(4) -0.39966(5) 0.0672(2) Uani 1.00 1 d . . . S(1) S -0.7118(1) -0.22262(8) -0.38392(8) 0.0711(4) Uani 1.00 1 d . . . S(2) S -0.9339(1) -0.2595(1) -0.43999(8) 0.0760(5) Uani 1.00 1 d . . . S(3) S -0.5932(1) -0.23898(9) -0.59817(9) 0.0773(5) Uani 1.00 1 d . . . S(4) S -0.8057(2) -0.30218(9) -0.6460(1) 0.0840(5) Uani 1.00 1 d . . . S(5) S -0.7492(1) -0.06388(9) -0.5424(1) 0.0801(5) Uani 1.00 1 d . . . S(6) S -0.9620(1) -0.1168(1) -0.60082(9) 0.0813(5) Uani 1.00 1 d . . . S(7) S -0.4725(1) -0.11394(9) -0.4553(1) 0.0792(5) Uani 1.00 1 d . . . S(8) S -0.3278(1) -0.2328(1) -0.4919(1) 0.0920(6) Uani 1.00 1 d . . . F(1) F -0.1930(4) -0.4071(4) -0.7033(3) 0.142(2) Uani 1.00 1 d . . . F(2) F -0.1808(9) -0.4327(8) -0.5935(5) 0.295(7) Uani 1.00 1 d . . . F(3) F -0.0512(5) -0.4367(5) -0.6503(5) 0.203(4) Uani 1.00 1 d . . . F(4) F -0.1200(8) -0.3479(5) -0.6198(6) 0.250(6) Uani 1.00 1 d . . . F(5) F -0.3836(7) -0.4737(6) -0.2401(7) 0.265(7) Uani 1.00 1 d . . . F(6) F -0.2764(6) -0.4411(4) -0.3103(6) 0.205(4) Uani 1.00 1 d . . . F(7) F -0.4074(5) -0.3810(4) -0.2960(4) 0.158(2) Uani 1.00 1 d . . . F(8) F -0.424(1) -0.4635(8) -0.3403(9) 0.37(1) Uani 1.00 1 d . . . N(1) N -0.6688(4) -0.3466(3) -0.4421(3) 0.064(1) Uani 1.00 1 d . . . N(2) N -0.8403(4) -0.3758(3) -0.4832(2) 0.062(1) Uani 1.00 1 d . . . N(3) N -0.6613(4) -0.1399(3) -0.6940(2) 0.064(1) Uani 1.00 1 d . . . N(4) N -0.8239(4) -0.1880(3) -0.7317(2) 0.069(1) Uani 1.00 1 d . . . N(5) N -0.8495(4) -0.0514(3) -0.4133(3) 0.066(1) Uani 1.00 1 d . . . N(6) N -1.0120(4) -0.0939(2) -0.4577(3) 0.063(1) Uani 1.00 1 d . . . N(7) N -0.4110(4) -0.1502(3) -0.3123(3) 0.072(1) Uani 1.00 1 d . . . N(8) N -0.2993(4) -0.2389(3) -0.3409(3) 0.078(2) Uani 1.00 1 d . . . C(1) C -0.6003(6) -0.2694(5) -0.3564(4) 0.086(2) Uani 1.00 1 d . . . C(2) C -0.5761(5) -0.3171(5) -0.4131(5) 0.087(2) Uani 1.00 1 d . . . C(3) C -0.6742(6) -0.4006(4) -0.4780(4) 0.086(2) Uani 1.00 1 d . . . C(4) C -0.7767(6) -0.4163(3) -0.5019(4) 0.077(2) Uani 1.00 1 d . . . C(5) C -0.586(2) -0.441(1) -0.493(1) 0.167(7) Uani 1.00 1 d . . . C(6) C -0.802(2) -0.4760(6) -0.5469(7) 0.134(5) Uani 1.00 1 d . . . C(7) C -0.9470(6) -0.3786(5) -0.5061(4) 0.090(2) Uani 1.00 1 d . . . C(8) C -1.0041(6) -0.3314(6) -0.4648(4) 0.103(3) Uani 1.00 1 d . . . C(9) C -0.5089(6) -0.1827(4) -0.6410(5) 0.086(2) Uani 1.00 1 d . . . C(10) C -0.5632(6) -0.1220(4) -0.6628(4) 0.078(2) Uani 1.00 1 d . . . C(11) C -0.7129(5) -0.1032(3) -0.7365(3) 0.070(2) Uani 1.00 1 d . . . C(12) C -0.8125(5) -0.1304(3) -0.7568(3) 0.070(2) Uani 1.00 1 d . . . C(13) C -0.682(1) -0.0383(5) -0.7622(6) 0.108(3) Uani 1.00 1 d . . . C(14) C -0.8912(9) -0.0931(5) -0.7978(5) 0.096(3) Uani 1.00 1 d . . . C(15) C -0.9154(6) -0.2270(4) -0.7423(4) 0.085(2) Uani 1.00 1 d . . . C(16) C -0.8911(8) -0.2967(4) -0.7246(4) 0.096(3) Uani 1.00 1 d . . . C(17) C -0.7083(7) -0.0087(4) -0.4710(5) 0.095(2) Uani 1.00 1 d . . . C(18) C -0.7449(6) -0.0305(4) -0.4019(5) 0.084(2) Uani 1.00 1 d . . . C(19) C -0.9140(6) -0.0508(3) -0.3655(3) 0.071(2) Uani 1.00 1 d . . . C(20) C -1.0107(5) -0.0757(3) -0.3916(3) 0.068(2) Uani 1.00 1 d . . . C(21) C -0.895(1) -0.0282(6) -0.2903(5) 0.107(3) Uani 1.00 1 d . . . C(22) C -1.0982(9) -0.0801(7) -0.3464(6) 0.108(3) Uani 1.00 1 d . . . C(23) C -1.0966(7) -0.1231(7) -0.4951(5) 0.101(3) Uani 1.00 1 d . . . C(24) C -1.0868(7) -0.1305(7) -0.5709(6) 0.105(3) Uani 1.00 1 d . . . C(25) C -0.4728(8) -0.0587(4) -0.3790(5) 0.094(2) Uani 1.00 1 d . . . C(26) C -0.4836(6) -0.0965(4) -0.3115(5) 0.086(2) Uani 1.00 1 d . . . C(27) C -0.3729(5) -0.1767(4) -0.2558(4) 0.080(2) Uani 1.00 1 d . . . C(28) C -0.3038(5) -0.2295(4) -0.2730(5) 0.083(2) Uani 1.00 1 d . . . C(29) C -0.395(1) -0.1586(7) -0.1809(6) 0.113(3) Uani 1.00 1 d . . . C(30) C -0.244(1) -0.2662(7) -0.2168(7) 0.119(4) Uani 1.00 1 d . . . C(31) C -0.2364(6) -0.2874(5) -0.3729(6) 0.098(3) Uani 1.00 1 d . . . C(32) C -0.2835(6) -0.3057(5) -0.4442(6) 0.101(3) Uani 1.00 1 d . . . B(1) B -0.1362(9) -0.4082(7) -0.6433(6) 0.116(4) Uani 1.00 1 d . . . B(2) B -0.351(1) -0.4330(7) -0.268(1) 0.19(1) Uani 1.00 1 d . . . H(1) H -0.612(6) -0.293(4) -0.314(4) 0.10(3) Uiso 1.00 1 c . . . H(2) H -0.546(6) -0.240(4) -0.348(4) 0.10(2) Uiso 1.00 1 c . . . H(3) H -0.542(6) -0.295(4) -0.450(4) 0.10(3) Uiso 1.00 1 c . . . H(4) H -0.534(6) -0.351(4) -0.393(4) 0.10(3) Uiso 1.00 1 c . . . H(5) H -0.61(1) -0.478(7) -0.520(8) 0.20(7) Uiso 1.00 1 c . . . H(6) H -0.55(1) -0.454(7) -0.449(7) 0.20(7) Uiso 1.00 1 c . . . H(7) H -0.54(1) -0.416(7) -0.520(8) 0.20(8) Uiso 1.00 1 c . . . H(8) H -0.831(9) -0.462(6) -0.592(7) 0.16(5) Uiso 1.00 1 c . . . H(9) H -0.848(9) -0.503(6) -0.524(6) 0.16(5) Uiso 1.00 1 c . . . H(10) H -0.742(9) -0.500(6) -0.554(6) 0.16(5) Uiso 1.00 1 c . . . H(11) H -0.970(6) -0.422(4) -0.499(4) 0.11(3) Uiso 1.00 1 c . . . H(12) H -0.956(6) -0.368(4) -0.556(4) 0.11(3) Uiso 1.00 1 c . . . H(13) H -1.063(7) -0.319(4) -0.492(5) 0.12(3) Uiso 1.00 1 c . . . H(14) H -1.022(6) -0.352(4) -0.422(5) 0.12(3) Uiso 1.00 1 c . . . H(15) H -0.485(6) -0.203(4) -0.683(5) 0.10(3) Uiso 1.00 1 c . . . H(16) H -0.454(6) -0.173(4) -0.608(5) 0.10(3) Uiso 1.00 1 c . . . H(17) H -0.571(5) -0.096(4) -0.621(4) 0.09(2) Uiso 1.00 1 c . . . H(18) H -0.527(5) -0.098(4) -0.696(4) 0.09(2) Uiso 1.00 1 c . . . H(19) H -0.624(7) -0.044(5) -0.789(5) 0.13(4) Uiso 1.00 1 c . . . H(20) H -0.667(7) -0.009(5) -0.723(5) 0.13(4) Uiso 1.00 1 c . . . H(21) H -0.736(7) -0.020(5) -0.792(5) 0.13(4) Uiso 1.00 1 c . . . H(22) H -0.864(7) -0.052(5) -0.810(5) 0.12(3) Uiso 1.00 1 c . . . H(23) H -0.948(7) -0.087(4) -0.769(5) 0.12(3) Uiso 1.00 1 c . . . H(24) H -0.912(6) -0.116(4) -0.840(5) 0.12(3) Uiso 1.00 1 c . . . H(25) H -0.942(6) -0.223(4) -0.791(5) 0.10(3) Uiso 1.00 1 c . . . H(26) H -0.964(6) -0.212(4) -0.711(5) 0.10(3) Uiso 1.00 1 c . . . H(27) H -0.951(7) -0.320(4) -0.715(5) 0.12(3) Uiso 1.00 1 c . . . H(28) H -0.861(6) -0.316(4) -0.765(5) 0.12(3) Uiso 1.00 1 c . . . H(29) H -0.735(6) 0.034(4) -0.481(5) 0.11(3) Uiso 1.00 1 c . . . H(30) H -0.637(7) -0.007(4) -0.469(4) 0.11(3) Uiso 1.00 1 c . . . H(31) H -0.705(6) -0.066(4) -0.384(4) 0.10(3) Uiso 1.00 1 c . . . H(32) H -0.741(6) 0.004(4) -0.368(4) 0.10(3) Uiso 1.00 1 c . . . H(33) H -0.843(7) -0.054(5) -0.267(5) 0.13(4) Uiso 1.00 1 c . . . H(34) H -0.955(7) -0.033(5) -0.265(5) 0.13(4) Uiso 1.00 1 c . . . H(35) H -0.876(7) 0.017(5) -0.290(5) 0.13(4) Uiso 1.00 1 c . . . H(36) H -1.153(8) -0.056(5) -0.368(5) 0.13(4) Uiso 1.00 1 c . . . H(37) H -1.081(7) -0.063(5) -0.300(6) 0.13(4) Uiso 1.00 1 c . . . H(38) H -1.117(7) -0.125(5) -0.343(5) 0.13(4) Uiso 1.00 1 c . . . H(39) H -1.155(7) -0.098(4) -0.487(5) 0.12(3) Uiso 1.00 1 c . . . H(40) H -1.104(7) -0.166(5) -0.476(5) 0.12(4) Uiso 1.00 1 c . . . H(41) H -1.106(7) -0.173(5) -0.585(5) 0.13(3) Uiso 1.00 1 c . . . H(42) H -1.130(7) -0.099(5) -0.594(5) 0.13(4) Uiso 1.00 1 c . . . H(43) H -0.527(6) -0.029(4) -0.386(5) 0.11(3) Uiso 1.00 1 c . . . H(44) H -0.411(7) -0.035(4) -0.375(5) 0.11(3) Uiso 1.00 1 c . . . H(45) H -0.471(6) -0.070(4) -0.270(5) 0.10(3) Uiso 1.00 1 c . . . H(46) H -0.550(6) -0.114(4) -0.311(4) 0.10(3) Uiso 1.00 1 c . . . H(47) H -0.377(8) -0.114(5) -0.172(5) 0.14(4) Uiso 1.00 1 c . . . H(48) H -0.358(8) -0.186(5) -0.149(6) 0.14(4) Uiso 1.00 1 c . . . H(49) H -0.465(8) -0.164(5) -0.174(5) 0.14(4) Uiso 1.00 1 c . . . H(50) H -0.259(8) -0.312(6) -0.221(6) 0.14(4) Uiso 1.00 1 c . . . H(51) H -0.259(8) -0.252(5) -0.170(6) 0.14(4) Uiso 1.00 1 c . . . H(52) H -0.175(8) -0.259(5) -0.224(6) 0.14(4) Uiso 1.00 1 c . . . H(53) H -0.229(6) -0.325(4) -0.343(5) 0.12(3) Uiso 1.00 1 c . . . H(54) H -0.172(7) -0.269(4) -0.379(5) 0.12(3) Uiso 1.00 1 c . . . H(55) H -0.236(7) -0.327(4) -0.472(5) 0.12(3) Uiso 1.00 1 c . . . H(56) H -0.338(7) -0.335(4) -0.437(5) 0.12(3) Uiso 1.00 1 c . . . 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) 0.1027(4) 0.0704(3) 0.0657(3) 0.0072(3) 0.0274(3) 0.0092(2) Ag(2) 0.1177(5) 0.0915(4) 0.0493(3) 0.0359(3) 0.0216(3) 0.0099(2) Ni(1) 0.0457(3) 0.0585(4) 0.0453(3) 0.0044(3) 0.0054(3) 0.0037(3) Ni(2) 0.0893(5) 0.0605(4) 0.0492(4) -0.0014(4) 0.0239(4) -0.0023(3) Ni(3) 0.0654(4) 0.0588(4) 0.0533(4) 0.0137(3) 0.0111(3) 0.0041(3) Ni(4) 0.0510(4) 0.0752(5) 0.0756(5) -0.0127(4) 0.0066(4) -0.0017(4) S(1) 0.090(1) 0.072(1) 0.0526(8) -0.0179(8) 0.0158(7) -0.0012(7) S(2) 0.0613(9) 0.120(1) 0.0474(7) 0.0303(9) 0.0114(6) 0.0090(8) S(3) 0.096(1) 0.075(1) 0.0627(9) 0.0142(9) 0.0199(8) 0.0017(8) S(4) 0.118(1) 0.065(1) 0.073(1) -0.009(1) 0.039(1) -0.0048(8) S(5) 0.077(1) 0.079(1) 0.087(1) 0.0155(9) 0.0283(9) 0.0193(9) S(6) 0.100(1) 0.090(1) 0.0537(8) 0.023(1) -0.0005(8) -0.0009(8) S(7) 0.079(1) 0.072(1) 0.087(1) -0.0117(9) 0.0006(9) 0.0005(9) S(8) 0.072(1) 0.119(2) 0.087(1) 0.001(1) 0.0151(9) -0.014(1) F(1) 0.106(4) 0.225(7) 0.093(3) 0.004(4) -0.007(3) -0.062(4) F(2) 0.29(1) 0.48(2) 0.126(6) 0.00(1) 0.078(7) 0.12(1) F(3) 0.124(5) 0.265(9) 0.213(8) 0.070(6) -0.057(5) -0.140(7) F(4) 0.26(1) 0.207(8) 0.26(1) 0.095(8) -0.172(9) -0.108(9) F(5) 0.172(7) 0.28(1) 0.34(1) 0.025(8) 0.039(8) 0.22(1) F(6) 0.172(7) 0.186(8) 0.27(1) 0.059(6) 0.080(7) 0.042(7) F(7) 0.152(5) 0.176(6) 0.149(5) 0.039(5) 0.026(4) 0.031(5) F(8) 0.45(2) 0.29(2) 0.35(2) 0.11(2) -0.18(2) -0.08(1) N(1) 0.055(3) 0.073(3) 0.066(3) 0.013(2) 0.005(2) 0.019(3) N(2) 0.068(3) 0.069(3) 0.050(2) -0.005(2) 0.008(2) 0.000(2) N(3) 0.080(3) 0.070(3) 0.044(2) -0.003(3) 0.016(2) -0.003(2) N(4) 0.089(4) 0.077(3) 0.042(2) -0.007(3) 0.015(2) -0.008(2) N(5) 0.073(3) 0.063(3) 0.063(3) 0.011(2) 0.010(2) -0.003(2) N(6) 0.063(3) 0.059(3) 0.066(3) 0.009(2) 0.007(2) 0.003(2) N(7) 0.060(3) 0.080(4) 0.076(3) -0.018(3) 0.003(3) 0.001(3) N(8) 0.055(3) 0.091(4) 0.090(4) -0.005(3) 0.008(3) 0.002(3) C(1) 0.072(4) 0.116(6) 0.068(4) -0.035(4) -0.014(3) 0.027(4) C(2) 0.049(4) 0.117(6) 0.096(6) -0.000(4) -0.003(4) 0.036(5) C(3) 0.101(6) 0.080(5) 0.078(4) 0.048(4) 0.014(4) 0.006(4) C(4) 0.098(5) 0.063(4) 0.069(4) 0.005(4) 0.004(4) 0.003(3) C(5) 0.14(1) 0.19(2) 0.17(1) 0.11(1) 0.00(1) -0.04(1) C(6) 0.22(2) 0.080(6) 0.101(8) 0.001(9) 0.014(9) -0.026(6) C(7) 0.075(5) 0.125(7) 0.068(4) -0.035(5) -0.010(4) -0.005(5) C(8) 0.059(4) 0.18(1) 0.065(4) -0.001(5) 0.009(3) 0.015(5) C(9) 0.083(5) 0.105(6) 0.072(4) 0.002(4) 0.020(4) -0.001(4) C(10) 0.083(5) 0.082(5) 0.072(4) -0.011(4) 0.026(4) 0.003(4) C(11) 0.101(5) 0.063(4) 0.048(3) -0.009(3) 0.015(3) -0.008(3) C(12) 0.103(5) 0.067(4) 0.039(3) 0.004(3) 0.006(3) -0.006(3) C(13) 0.15(1) 0.083(6) 0.087(6) -0.017(6) -0.003(7) 0.018(5) C(14) 0.129(8) 0.099(7) 0.060(4) 0.004(6) -0.000(5) -0.007(4) C(15) 0.095(5) 0.109(6) 0.052(4) -0.023(5) 0.011(4) -0.015(4) C(16) 0.129(7) 0.091(6) 0.068(4) -0.040(5) 0.027(5) -0.017(4) C(17) 0.073(5) 0.083(5) 0.130(7) 0.000(4) 0.018(5) 0.021(5) C(18) 0.070(4) 0.076(5) 0.104(6) 0.004(4) -0.011(4) -0.007(4) C(19) 0.096(5) 0.058(3) 0.060(3) 0.009(3) 0.007(3) -0.003(3) C(20) 0.078(4) 0.062(4) 0.066(4) 0.014(3) 0.022(3) 0.003(3) C(21) 0.16(1) 0.098(7) 0.066(5) -0.001(7) 0.008(6) -0.023(5) C(22) 0.103(7) 0.14(1) 0.087(6) 0.004(7) 0.040(5) 0.000(6) C(23) 0.072(5) 0.141(9) 0.089(6) 0.010(6) -0.003(4) -0.001(6) C(24) 0.089(6) 0.125(8) 0.100(7) -0.004(6) -0.005(5) -0.020(6) C(25) 0.088(6) 0.079(5) 0.114(7) -0.002(5) -0.009(5) -0.018(5) C(26) 0.075(5) 0.082(5) 0.102(6) -0.002(4) 0.012(4) -0.020(5) C(27) 0.069(4) 0.091(5) 0.081(5) -0.035(4) 0.006(3) -0.003(4) C(28) 0.062(4) 0.094(5) 0.093(5) -0.015(4) 0.001(4) 0.004(4) C(29) 0.118(8) 0.13(1) 0.089(6) -0.042(7) 0.022(6) -0.010(6) C(30) 0.114(9) 0.13(1) 0.106(8) -0.009(7) -0.029(7) 0.019(7) C(31) 0.065(5) 0.101(6) 0.128(8) 0.007(4) 0.011(5) 0.010(6) C(32) 0.062(4) 0.112(7) 0.131(8) 0.018(5) 0.016(5) -0.022(6) B(1) 0.110(8) 0.15(1) 0.082(6) 0.036(7) -0.035(6) -0.066(7) B(2) 0.108(9) 0.12(1) 0.36(3) 0.069(8) 0.13(1) 0.12(1) #============================================================================== _computing_data_collection WinAFC _computing_cell_refinement WinAFC _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement SHELXL _computing_publication_material 'CrystalStructure Ver. 3.5.1' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ag(1) Ag(2) 3.1933(8) yes . . Ag(1) S(1) 2.551(2) yes . . Ag(1) S(3) 2.574(2) yes . . Ag(1) S(5) 2.620(2) yes . . Ag(1) S(7) 2.771(2) yes . . Ag(2) Ni(1) 2.9747(8) yes . . Ag(2) Ni(2) 2.945(1) yes . . Ag(2) S(2) 2.557(2) yes . . Ag(2) S(4) 2.548(2) yes . . Ag(2) S(6) 2.592(2) yes . . Ni(1) S(1) 2.153(2) yes . . Ni(1) S(2) 2.141(2) yes . . Ni(1) N(1) 1.858(5) yes . . Ni(1) N(2) 1.867(5) yes . . Ni(2) S(3) 2.154(2) yes . . Ni(2) S(4) 2.145(2) yes . . Ni(2) N(3) 1.859(5) yes . . Ni(2) N(4) 1.880(5) yes . . Ni(3) S(5) 2.150(2) yes . . Ni(3) S(6) 2.142(2) yes . . Ni(3) N(5) 1.864(5) yes . . Ni(3) N(6) 1.856(5) yes . . Ni(4) S(7) 2.169(2) yes . . Ni(4) S(8) 2.137(2) yes . . Ni(4) N(7) 1.866(6) yes . . Ni(4) N(8) 1.859(6) yes . . S(1) C(1) 1.833(8) yes . . S(2) C(8) 1.80(1) yes . . S(3) C(9) 1.837(9) yes . . S(4) C(16) 1.827(9) yes . . S(5) C(17) 1.82(1) yes . . S(6) C(24) 1.82(1) yes . . S(7) C(25) 1.83(1) yes . . S(8) C(32) 1.83(1) yes . . F(1) B(1) 1.33(1) yes . . F(2) B(1) 1.25(2) yes . . F(3) B(1) 1.30(1) yes . . F(4) B(1) 1.33(2) yes . . F(5) B(2) 1.09(2) yes . . F(6) B(2) 1.32(2) yes . . F(7) B(2) 1.40(2) yes . . F(8) B(2) 1.75(3) yes . . N(1) C(2) 1.466(9) yes . . N(1) C(3) 1.302(9) yes . . N(2) C(4) 1.260(9) yes . . N(2) C(7) 1.476(9) yes . . N(3) C(10) 1.462(9) yes . . N(3) C(11) 1.278(8) yes . . N(4) C(12) 1.291(8) yes . . N(4) C(15) 1.47(1) yes . . N(5) C(18) 1.475(9) yes . . N(5) C(19) 1.282(9) yes . . N(6) C(20) 1.297(8) yes . . N(6) C(23) 1.44(1) yes . . N(7) C(26) 1.48(1) yes . . N(7) C(27) 1.279(9) yes . . N(8) C(28) 1.30(1) yes . . N(8) C(31) 1.46(1) yes . . C(1) C(2) 1.50(1) yes . . C(3) C(4) 1.46(1) yes . . C(3) C(5) 1.49(2) yes . . C(4) C(6) 1.52(1) yes . . C(7) C(8) 1.48(1) yes . . C(9) C(10) 1.49(1) yes . . C(11) C(12) 1.48(1) yes . . C(11) C(13) 1.49(1) yes . . C(12) C(14) 1.49(1) yes . . C(15) C(16) 1.51(1) yes . . C(17) C(18) 1.48(1) yes . . C(19) C(20) 1.46(1) yes . . C(19) C(21) 1.50(1) yes . . C(20) C(22) 1.49(1) yes . . C(23) C(24) 1.45(1) yes . . C(25) C(26) 1.50(1) yes . . C(27) C(28) 1.48(1) yes . . C(27) C(29) 1.50(1) yes . . C(28) C(30) 1.50(2) yes . . C(31) C(32) 1.50(1) yes . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Ag(2) Ag(1) S(1) 81.34(4) yes . . . Ag(2) Ag(1) S(3) 82.21(5) yes . . . Ag(2) Ag(1) S(5) 75.58(4) yes . . . Ag(2) Ag(1) S(7) 174.07(5) yes . . . S(1) Ag(1) S(3) 119.41(6) yes . . . S(1) Ag(1) S(5) 118.23(6) yes . . . S(1) Ag(1) S(7) 104.06(6) yes . . . S(3) Ag(1) S(5) 113.05(6) yes . . . S(3) Ag(1) S(7) 96.99(6) yes . . . S(5) Ag(1) S(7) 99.46(6) yes . . . Ni(1) Ag(2) Ni(2) 109.10(3) yes . . . Ni(1) Ag(2) S(2) 44.76(4) yes . . . Ni(1) Ag(2) S(4) 90.31(5) yes . . . Ni(1) Ag(2) S(6) 149.04(5) yes . . . Ni(1) Ag(2) Ag(1) 69.23(2) yes . . . Ni(2) Ag(2) S(2) 153.65(5) yes . . . Ni(2) Ag(2) S(4) 45.26(5) yes . . . Ni(2) Ag(2) S(6) 95.47(5) yes . . . Ni(2) Ag(2) Ag(1) 68.26(2) yes . . . S(2) Ag(2) S(4) 119.58(7) yes . . . S(2) Ag(2) S(6) 110.20(6) yes . . . S(2) Ag(2) Ag(1) 98.47(4) yes . . . S(4) Ag(2) S(6) 120.62(6) yes . . . S(4) Ag(2) Ag(1) 98.15(5) yes . . . S(6) Ag(2) Ag(1) 104.72(5) yes . . . S(1) Ni(1) S(2) 96.51(7) yes . . . S(1) Ni(1) N(1) 90.3(2) yes . . . S(1) Ni(1) N(2) 173.3(2) yes . . . S(2) Ni(1) N(1) 173.0(2) yes . . . S(2) Ni(1) N(2) 90.2(2) yes . . . N(1) Ni(1) N(2) 82.9(2) yes . . . N(1) Ni(1) Ag(2) 120.9(2) yes . . . N(2) Ni(1) Ag(2) 90.0(1) yes . . . Ag(2) Ni(1) S(1) 93.43(5) yes . . . Ag(2) Ni(1) S(2) 57.24(5) yes . . . S(3) Ni(2) S(4) 97.16(8) yes . . . S(3) Ni(2) N(3) 90.0(2) yes . . . S(3) Ni(2) N(4) 172.7(2) yes . . . S(4) Ni(2) N(3) 172.8(2) yes . . . S(4) Ni(2) N(4) 90.2(2) yes . . . N(3) Ni(2) N(4) 82.7(2) yes . . . N(3) Ni(2) Ag(2) 120.9(2) yes . . . N(4) Ni(2) Ag(2) 87.6(2) yes . . . Ag(2) Ni(2) S(3) 95.81(6) yes . . . Ag(2) Ni(2) S(4) 57.53(6) yes . . . S(5) Ni(3) S(6) 96.42(8) yes . . . S(5) Ni(3) N(5) 90.2(2) yes . . . S(5) Ni(3) N(6) 172.9(2) yes . . . S(6) Ni(3) N(5) 172.9(2) yes . . . S(6) Ni(3) N(6) 90.6(2) yes . . . N(5) Ni(3) N(6) 82.7(2) yes . . . S(7) Ni(4) S(8) 97.02(8) yes . . . S(7) Ni(4) N(7) 90.4(2) yes . . . S(7) Ni(4) N(8) 172.3(2) yes . . . S(8) Ni(4) N(7) 172.6(2) yes . . . S(8) Ni(4) N(8) 90.6(2) yes . . . N(7) Ni(4) N(8) 82.0(3) yes . . . C(1) S(1) Ag(1) 100.9(3) yes . . . C(1) S(1) Ni(1) 95.4(3) yes . . . Ni(1) S(1) Ag(1) 96.08(6) yes . . . C(8) S(2) Ag(2) 104.0(3) yes . . . C(8) S(2) Ni(1) 97.7(3) yes . . . Ag(2) S(2) Ni(1) 78.00(5) yes . . . C(9) S(3) Ag(1) 101.5(3) yes . . . C(9) S(3) Ni(2) 95.1(3) yes . . . Ni(2) S(3) Ag(1) 93.32(7) yes . . . C(16) S(4) Ag(2) 106.2(3) yes . . . C(16) S(4) Ni(2) 96.3(3) yes . . . Ag(2) S(4) Ni(2) 77.21(6) yes . . . C(17) S(5) Ag(1) 98.6(3) yes . . . C(17) S(5) Ni(3) 95.6(3) yes . . . Ag(1) S(5) Ni(3) 99.44(7) yes . . . C(24) S(6) Ag(2) 102.8(4) yes . . . C(24) S(6) Ni(3) 98.4(3) yes . . . Ag(2) S(6) Ni(3) 79.16(6) yes . . . C(25) S(7) Ag(1) 115.7(3) yes . . . C(25) S(7) Ni(4) 93.6(3) yes . . . Ag(1) S(7) Ni(4) 110.88(8) yes . . . C(32) S(8) Ni(4) 95.4(3) yes . . . C(2) N(1) C(3) 124.9(6) yes . . . C(2) N(1) Ni(1) 119.8(5) yes . . . C(3) N(1) Ni(1) 115.1(5) yes . . . C(4) N(2) C(7) 123.8(6) yes . . . C(4) N(2) Ni(1) 115.3(5) yes . . . C(7) N(2) Ni(1) 120.0(5) yes . . . C(10) N(3) C(11) 123.4(6) yes . . . C(10) N(3) Ni(2) 120.1(4) yes . . . C(11) N(3) Ni(2) 116.4(5) yes . . . C(12) N(4) C(15) 124.5(6) yes . . . C(12) N(4) Ni(2) 115.4(5) yes . . . C(15) N(4) Ni(2) 119.6(5) yes . . . C(18) N(5) C(19) 124.8(6) yes . . . C(18) N(5) Ni(3) 119.1(5) yes . . . C(19) N(5) Ni(3) 116.1(4) yes . . . C(20) N(6) C(23) 124.1(6) yes . . . C(20) N(6) Ni(3) 115.5(4) yes . . . C(23) N(6) Ni(3) 120.3(5) yes . . . C(26) N(7) C(27) 123.2(7) yes . . . C(26) N(7) Ni(4) 119.0(5) yes . . . C(27) N(7) Ni(4) 117.8(5) yes . . . C(28) N(8) C(31) 124.5(7) yes . . . C(28) N(8) Ni(4) 116.2(5) yes . . . C(31) N(8) Ni(4) 119.3(6) yes . . . C(2) C(1) S(1) 110.4(5) yes . . . N(1) C(2) C(1) 109.0(6) yes . . . C(4) C(3) C(5) 124(1) yes . . . C(4) C(3) N(1) 112.1(6) yes . . . C(5) C(3) N(1) 123(1) yes . . . C(6) C(4) N(2) 124(1) yes . . . C(6) C(4) C(3) 121(1) yes . . . N(2) C(4) C(3) 114.1(6) yes . . . C(8) C(7) N(2) 110.1(7) yes . . . S(2) C(8) C(7) 113.3(6) yes . . . C(10) C(9) H(15) 108(5) no . . . C(10) C(9) H(16) 111(4) no . . . C(10) C(9) S(3) 110.2(6) yes . . . N(3) C(10) C(9) 108.5(6) yes . . . C(12) C(11) C(13) 121.2(7) yes . . . C(12) C(11) N(3) 112.9(6) yes . . . C(13) C(11) N(3) 125.9(8) yes . . . C(14) C(12) N(4) 124.7(7) yes . . . C(14) C(12) C(11) 123.0(7) yes . . . N(4) C(12) C(11) 112.2(6) yes . . . C(16) C(15) N(4) 108.7(7) yes . . . S(4) C(16) C(15) 110.9(6) yes . . . C(18) C(17) S(5) 110.8(6) yes . . . N(5) C(18) C(17) 108.6(7) yes . . . C(20) C(19) C(21) 122.0(8) yes . . . C(20) C(19) N(5) 112.6(6) yes . . . C(21) C(19) N(5) 125.4(8) yes . . . C(22) C(20) N(6) 124.0(7) yes . . . C(22) C(20) C(19) 123.0(7) yes . . . N(6) C(20) C(19) 113.0(6) yes . . . C(24) C(23) N(6) 114.6(8) yes . . . S(6) C(24) C(23) 115.0(7) yes . . . C(26) C(25) S(7) 110.1(6) yes . . . N(7) C(26) C(25) 106.6(7) yes . . . C(28) C(27) C(29) 123.2(8) yes . . . C(28) C(27) N(7) 111.1(7) yes . . . C(29) C(27) N(7) 125.6(8) yes . . . C(30) C(28) N(8) 124.7(8) yes . . . C(30) C(28) C(27) 122.4(8) yes . . . N(8) C(28) C(27) 112.9(7) yes . . . C(32) C(31) N(8) 108.3(7) yes . . . S(8) C(32) C(31) 109.9(7) yes . . . F(1) B(1) F(2) 111(1) yes . . . F(1) B(1) F(3) 112(1) yes . . . F(1) B(1) F(4) 109(1) yes . . . F(2) B(1) F(3) 110(1) yes . . . F(2) B(1) F(4) 101(1) yes . . . F(3) B(1) F(4) 109(1) yes . . . F(5) B(2) F(6) 121(1) yes . . . F(5) B(2) F(7) 122(1) yes . . . F(5) B(2) F(8) 82(1) yes . . . F(6) B(2) F(7) 106(1) yes . . . F(6) B(2) F(8) 83(1) yes . . . F(7) B(2) F(8) 73(1) yes . . . #============================================================================== #End of CIF