#Supplementary Material (ESI) for Dalton Transactions #This journal is (c) The Royal Society of Chemistry 2001 data_General _journal_coden_Cambridge 186 #------------------------------------------------------------------------------ # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #------------------------------------------------------------------------------ # SUBMISSION DETAILS _publ_contact_author_name ' Yasuhiro Yamamoto' _publ_contact_author_address ; Department of Chemistry, Faculty of Science Toho University Miyama Funabashi Chiba 274-8510 JAPAN ; _publ_contact_author_email yamamoto@chem.sci.toho-u.ac.jp _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #------------------------------------------------------------------------------ # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name 'Fukui, Yasushi ' 'Matsubara, Katsuaki' 'Miyauchi, Fumio' 'Takeshima, Hiroya' 'Tanase, Tomoaki' 'Yamamoto, Yasuhiro' 'Yamamoto, Gaku' #------------------------------------------------------------------------------ # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1999). teXsan. Single Crystal Structure Analysis Software. Version 1.10. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #------------------------------------------------------------------------------ data_afc5s.xtl_master_file[Pd2(dpmp)(MesNC)4](PF6)acetone _database_code_CSD 157470 _audit_creation_date 'Thu Jan 25 13:55:36 2001' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C79 H80 F12 N4 O P4 Pd2 ' _chemical_formula_moiety '?' _chemical_formula_weight 1666.20 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21 1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-z _cell_length_a 10.919(6) _cell_length_b 25.859(9) _cell_length_c 14.502(9) _cell_angle_alpha 90 _cell_angle_beta 108.13(5) _cell_angle_gamma 90 _cell_volume 3891(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10.0 _cell_measurement_theta_max 12.2 _cell_measurement_temperature 298.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.422 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.619 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.704 _exptl_absorpt_correction_T_max 0.883 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC5S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 7413 _diffrn_reflns_av_R_equivalents 0.162 _diffrn_reflns_theta_max 25.00 _diffrn_measured_fraction_theta_max 1.0460 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.0460 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_% 0.60 #------------------------------------------------------------------------------ # 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 7343 _reflns_number_gt 3493 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.1012 _refine_ls_wR_factor_ref 0.2307 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 7343 _refine_ls_number_parameters 895 _refine_ls_goodness_of_fit_ref 1.335 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.3102 _refine_diff_density_max 1.55 _refine_diff_density_min -3.76 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack 1.0(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Pd' 'Pd' -0.999 1.007 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pd(1) Pd 0.0693(1) 0.067(1) 0.2336(1) 0.0497(5) Uani 1.00 d . . . Pd(2) Pd 0.1786(1) 0.005(1) 0.1459(1) 0.0427(5) Uani 1.00 d . . . P(1) P 0.2944(6) -0.057(1) 0.0887(5) 0.049(2) Uani 1.00 d . . . P(2) P 0.1900(5) 0.065(1) 0.0328(4) 0.047(2) Uani 1.00 d . . . P(3) P -0.2858(7) 0.691(1) -0.7528(7) 0.086(2) Uani 1.00 d . . . P(4) P -0.3785(9) 0.840(1) -0.3058(8) 0.118(3) Uani 1.00 d . . . F(1) F -0.321(2) 0.670(1) -0.861(1) 0.116(6) Uani 1.00 d . . . F(2) F -0.135(2) 0.691(2) -0.745(2) 0.175(9) Uani 1.00 d . . . F(3) F -0.298(2) 0.748(1) -0.795(2) 0.147(8) Uani 1.00 d . . . F(4) F -0.251(2) 0.711(1) -0.646(1) 0.147(8) Uani 1.00 d . . . F(5) F -0.439(2) 0.690(1) -0.759(2) 0.173(9) Uani 1.00 d . . . F(6) F -0.272(1) 0.634(1) -0.716(1) 0.108(5) Uani 1.00 d . . . F(7) F -0.443(3) 0.785(2) -0.287(3) 0.26(2) Uani 1.00 d . . . F(8) F -0.405(2) 0.828(2) -0.417(1) 0.167(9) Uani 1.00 d . . . F(9) F -0.251(2) 0.805(1) -0.285(2) 0.143(8) Uani 1.00 d . . . F(10) F -0.318(3) 0.889(2) -0.320(3) 0.24(1) Uani 1.00 d . . . F(11) F -0.331(2) 0.849(2) -0.196(2) 0.21(1) Uani 1.00 d . . . F(12) F -0.501(2) 0.875(2) -0.328(3) 0.32(2) Uani 1.00 d . . . O(1) O 0.431(3) 0.349(1) 0.983(2) 0.16(1) Uani 1.00 d . . . N(1) N -0.058(2) 0.148(1) 0.345(2) 0.067(7) Uani 1.00 d . . . N(2) N 0.337(1) 0.078(2) 0.393(1) 0.067(6) Uani 1.00 d . . . N(3) N -0.181(2) 0.043(1) 0.065(1) 0.048(5) Uani 1.00 d . . . N(4) N 0.095(2) -0.065(1) 0.286(1) 0.052(6) Uani 1.00 d . . . C(1) C -0.014(2) 0.118(1) 0.306(2) 0.055(8) Uani 1.00 d . . . C(2) C -0.109(2) 0.184(2) 0.392(2) 0.054(7) Uani 1.00 d . . . C(3) C -0.174(2) 0.225(1) 0.334(2) 0.069(8) Uani 1.00 d . . . C(4) C -0.224(2) 0.260(2) 0.390(2) 0.084(9) Uani 1.00 d . . . C(5) C -0.206(2) 0.258(2) 0.481(2) 0.097(9) Uani 1.00 d . . . C(6) C -0.142(2) 0.216(2) 0.535(2) 0.09(1) Uani 1.00 d . . . C(7) C -0.089(2) 0.179(2) 0.487(2) 0.083(8) Uani 1.00 d . . . C(8) C -0.178(3) 0.233(2) 0.235(3) 0.12(1) Uani 1.00 d . . . C(9) C -0.272(3) 0.292(2) 0.545(3) 0.20(2) Uani 1.00 d . . . C(10) C -0.026(3) 0.129(2) 0.541(2) 0.10(1) Uani 1.00 d . . . C(11) C 0.247(2) 0.071(2) 0.332(1) 0.055(6) Uani 1.00 d . . . C(12) C 0.441(2) 0.091(2) 0.474(2) 0.057(6) Uani 1.00 d . . . C(13) C 0.452(2) 0.141(2) 0.500(2) 0.072(7) Uani 1.00 d . . . C(14) C 0.557(2) 0.158(2) 0.587(2) 0.09(1) Uani 1.00 d . . . C(15) C 0.633(3) 0.118(2) 0.635(2) 0.079(8) Uani 1.00 d . . . C(16) C 0.626(2) 0.071(2) 0.609(2) 0.073(7) Uani 1.00 d . . . C(17) C 0.520(2) 0.053(2) 0.519(2) 0.073(7) Uani 1.00 d . . . C(18) C 0.370(3) 0.186(2) 0.446(3) 0.13(1) Uani 1.00 d . . . C(19) C 0.747(3) 0.132(2) 0.730(2) 0.11(1) Uani 1.00 d . . . C(20) C 0.504(2) -0.003(2) 0.489(2) 0.078(8) Uani 1.00 d . . . C(21) C -0.090(2) 0.051(1) 0.125(1) 0.045(5) Uiso 1.00 d . . . C(22) C -0.289(2) 0.032(2) -0.015(2) 0.049(7) Uani 1.00 d . . . C(23) C -0.308(2) -0.018(1) -0.043(2) 0.038(5) Uiso 1.00 d . . . C(24) C -0.412(2) -0.029(2) -0.132(2) 0.067(9) Uani 1.00 d . . . C(25) C -0.487(2) 0.012(2) -0.180(2) 0.068(7) Uani 1.00 d . . . C(26) C -0.467(2) 0.060(2) -0.146(1) 0.062(7) Uani 1.00 d . . . C(27) C -0.365(2) 0.074(2) -0.062(1) 0.058(6) Uani 1.00 d . . . C(28) C -0.225(2) -0.063(2) 0.006(2) 0.081(10) Uani 1.00 d . . . C(29) C -0.596(2) 0.000(2) -0.275(2) 0.100(9) Uani 1.00 d . . . C(30) C -0.342(2) 0.126(2) -0.024(2) 0.086(9) Uani 1.00 d . . . C(31) C 0.123(2) -0.034(2) 0.233(2) 0.063(8) Uani 1.00 d . . . C(32) C 0.045(2) -0.097(1) 0.350(2) 0.051(6) Uani 1.00 d . . . C(33) C -0.007(2) -0.143(2) 0.310(2) 0.071(8) Uani 1.00 d . . . C(34) C -0.063(3) -0.171(1) 0.371(2) 0.067(9) Uani 1.00 d . . . C(35) C -0.075(2) -0.155(2) 0.456(2) 0.073(8) Uani 1.00 d . . . C(36) C -0.009(2) -0.108(2) 0.498(2) 0.062(8) Uani 1.00 d . . . C(37) C 0.041(2) -0.078(2) 0.435(2) 0.069(8) Uani 1.00 d . . . C(38) C 0.001(3) -0.164(2) 0.214(2) 0.12(1) Uani 1.00 d . . . C(39) C -0.120(3) -0.187(2) 0.525(2) 0.11(1) Uani 1.00 d . . . C(40) C 0.103(3) -0.025(2) 0.469(3) 0.13(1) Uani 1.00 d . . . C(41) C 0.205(2) -0.088(1) -0.018(2) 0.046(6) Uani 1.00 d . . . C(42) C 0.237(2) -0.092(2) -0.106(2) 0.065(7) Uani 1.00 d . . . C(43) C 0.166(3) -0.115(2) -0.188(2) 0.085(10) Uani 1.00 d . . . C(44) C 0.048(3) -0.139(2) -0.179(2) 0.089(10) Uani 1.00 d . . . C(45) C 0.009(3) -0.138(1) -0.104(2) 0.069(8) Uani 1.00 d . . . C(46) C 0.082(2) -0.113(2) -0.025(2) 0.075(9) Uani 1.00 d . . . C(47) C 0.354(2) -0.107(1) 0.174(2) 0.054(6) Uani 1.00 d . . . C(48) C 0.362(2) -0.160(1) 0.149(2) 0.071(8) Uani 1.00 d . . . C(49) C 0.427(3) -0.195(2) 0.220(3) 0.10(1) Uani 1.00 d . . . C(50) C 0.474(2) -0.185(2) 0.311(2) 0.088(9) Uani 1.00 d . . . C(51) C 0.459(2) -0.132(2) 0.344(2) 0.080(9) Uani 1.00 d . . . C(52) C 0.401(2) -0.095(1) 0.270(2) 0.071(8) Uani 1.00 d . . . C(53) C 0.107(2) 0.043(1) -0.089(2) 0.047(5) Uani 1.00 d . . . C(54) C 0.145(2) 0.054(1) -0.170(2) 0.063(8) Uani 1.00 d . . . C(55) C 0.075(2) 0.034(1) -0.261(2) 0.065(7) Uani 1.00 d . . . C(56) C -0.029(2) 0.002(2) -0.271(2) 0.082(8) Uani 1.00 d . . . C(57) C -0.069(2) -0.005(2) -0.190(2) 0.064(7) Uani 1.00 d . . . C(58) C -0.004(2) 0.011(2) -0.100(2) 0.063(7) Uani 1.00 d . . . C(59) C 0.116(2) 0.129(1) 0.035(2) 0.047(5) Uani 1.00 d . . . C(60) C 0.146(2) 0.159(2) 0.118(2) 0.065(8) Uani 1.00 d . . . C(61) C 0.099(3) 0.206(2) 0.131(2) 0.09(1) Uani 1.00 d . . . C(62) C 0.012(2) 0.226(2) 0.039(3) 0.09(1) Uani 1.00 d . . . C(63) C -0.021(2) 0.195(2) -0.046(2) 0.100(10) Uani 1.00 d . . . C(64) C 0.034(2) 0.150(2) -0.048(2) 0.066(8) Uani 1.00 d . . . C(65) C 0.438(2) -0.032(1) 0.059(2) 0.060(7) Uani 1.00 d . . . C(66) C 0.538(2) -0.010(2) 0.154(2) 0.069(8) Uani 1.00 d . . . C(67) C 0.626(2) -0.042(2) 0.210(2) 0.079(9) Uani 1.00 d . . . C(68) C 0.715(3) -0.027(2) 0.300(3) 0.10(1) Uani 1.00 d . . . C(69) C 0.708(3) 0.020(2) 0.332(3) 0.12(1) Uani 1.00 d . . . C(70) C 0.624(2) 0.056(1) 0.282(2) 0.053(6) Uiso 1.00 d . . . C(71) C 0.619(4) 0.107(2) 0.314(4) 0.15(2) Uani 1.00 d . . . C(72) C 0.552(4) 0.144(2) 0.269(4) 0.13(2) Uani 1.00 d . . . C(73) C 0.464(2) 0.134(2) 0.169(3) 0.10(1) Uani 1.00 d . . . C(74) C 0.451(2) 0.086(1) 0.132(1) 0.037(5) Uiso 1.00 d . . . C(75) C 0.525(2) 0.045(1) 0.179(2) 0.045(6) Uiso 1.00 d . . . C(76) C 0.357(2) 0.086(1) 0.025(2) 0.057(7) Uani 1.00 d . . . C(77) C 0.294(3) 0.283(2) 1.012(5) 0.23(2) Uani 1.00 d . . . C(78) C 0.518(5) 0.274(3) 1.051(5) 0.26(4) Uani 1.00 d . . . C(79) C 0.410(4) 0.308(2) 0.991(5) 0.20(2) Uani 1.00 d . . . H(1) H -0.2760 0.2867 0.3556 0.0958 Uiso 1.00 calc . . . H(2) H -0.1358 0.2102 0.6030 0.1068 Uiso 1.00 calc . . . H(3) H -0.0943 0.2315 0.2258 0.1271 Uiso 1.00 calc . . . H(4) H -0.2208 0.1996 0.1947 0.1271 Uiso 1.00 calc . . . H(5) H -0.2263 0.2593 0.2028 0.1271 Uiso 1.00 calc . . . H(6) H -0.2108 0.3002 0.6047 0.2057 Uiso 1.00 calc . . . H(7) H -0.3177 0.3179 0.5119 0.2057 Uiso 1.00 calc . . . H(8) H -0.3340 0.2669 0.5634 0.2057 Uiso 1.00 calc . . . H(9) H -0.0847 0.0966 0.5129 0.1106 Uiso 1.00 calc . . . H(10) H 0.0536 0.1180 0.5313 0.1106 Uiso 1.00 calc . . . H(11) H -0.0168 0.1262 0.6081 0.1106 Uiso 1.00 calc . . . H(12) H 0.5706 0.1966 0.6042 0.1240 Uiso 1.00 calc . . . H(13) H 0.6861 0.0418 0.6469 0.0939 Uiso 1.00 calc . . . H(14) H 0.4281 0.2108 0.4256 0.1450 Uiso 1.00 calc . . . H(15) H 0.3048 0.1770 0.3914 0.1450 Uiso 1.00 calc . . . H(16) H 0.3379 0.2064 0.4894 0.1450 Uiso 1.00 calc . . . H(17) H 0.7373 0.1086 0.7849 0.1336 Uiso 1.00 calc . . . H(18) H 0.8295 0.1189 0.7243 0.1336 Uiso 1.00 calc . . . H(19) H 0.7526 0.1642 0.7499 0.1336 Uiso 1.00 calc . . . H(20) H 0.4225 -0.0183 0.4927 0.0927 Uiso 1.00 calc . . . H(21) H 0.5010 -0.0096 0.4214 0.0927 Uiso 1.00 calc . . . H(22) H 0.5705 -0.0267 0.5274 0.0927 Uiso 1.00 calc . . . H(23) H -0.4315 -0.0655 -0.1558 0.0805 Uiso 1.00 calc . . . H(24) H -0.5263 0.0853 -0.1803 0.0742 Uiso 1.00 calc . . . H(25) H -0.2221 -0.0672 0.0733 0.0877 Uiso 1.00 calc . . . H(26) H -0.2552 -0.0963 -0.0248 0.0877 Uiso 1.00 calc . . . H(27) H -0.1368 -0.0598 0.0065 0.0877 Uiso 1.00 calc . . . H(28) H -0.6421 0.0279 -0.3054 0.1100 Uiso 1.00 calc . . . H(29) H -0.5605 -0.0182 -0.3219 0.1100 Uiso 1.00 calc . . . H(30) H -0.6559 -0.0261 -0.2632 0.1100 Uiso 1.00 calc . . . H(31) H -0.2569 0.1379 -0.0168 0.0996 Uiso 1.00 calc . . . H(32) H -0.4021 0.1504 -0.0630 0.0996 Uiso 1.00 calc . . . H(33) H -0.3525 0.1277 0.0410 0.0996 Uiso 1.00 calc . . . H(34) H -0.0990 -0.2081 0.3507 0.0841 Uiso 1.00 calc . . . H(35) H 0.0024 -0.0974 0.5654 0.0750 Uiso 1.00 calc . . . H(36) H -0.0401 -0.1983 0.2000 0.1322 Uiso 1.00 calc . . . H(37) H -0.0411 -0.1422 0.1621 0.1322 Uiso 1.00 calc . . . H(38) H 0.0887 -0.1689 0.2159 0.1322 Uiso 1.00 calc . . . H(39) H -0.1178 -0.1703 0.5808 0.1146 Uiso 1.00 calc . . . H(40) H -0.2033 -0.2022 0.4939 0.1146 Uiso 1.00 calc . . . H(41) H -0.0617 -0.2187 0.5450 0.1146 Uiso 1.00 calc . . . H(42) H 0.1911 -0.0249 0.4730 0.1416 Uiso 1.00 calc . . . H(43) H 0.0586 0.0009 0.4236 0.1416 Uiso 1.00 calc . . . H(44) H 0.0956 -0.0161 0.5314 0.1416 Uiso 1.00 calc . . . H(45) H 0.3162 -0.0764 -0.1085 0.0749 Uiso 1.00 calc . . . H(46) H 0.1915 -0.1171 -0.2473 0.0951 Uiso 1.00 calc . . . H(47) H -0.0066 -0.1604 -0.2376 0.1049 Uiso 1.00 calc . . . H(48) H -0.0757 -0.1536 -0.1067 0.0871 Uiso 1.00 calc . . . H(49) H 0.0530 -0.1141 0.0345 0.0835 Uiso 1.00 calc . . . H(50) H 0.3190 -0.1734 0.0798 0.0917 Uiso 1.00 calc . . . H(51) H 0.4380 -0.2330 0.2042 0.1170 Uiso 1.00 calc . . . H(52) H 0.5237 -0.2100 0.3606 0.1040 Uiso 1.00 calc . . . H(53) H 0.4905 -0.1233 0.4141 0.0995 Uiso 1.00 calc . . . H(54) H 0.3938 -0.0590 0.2915 0.0899 Uiso 1.00 calc . . . H(55) H 0.2192 0.0763 -0.1635 0.0788 Uiso 1.00 calc . . . H(56) H 0.1021 0.0397 -0.3197 0.0755 Uiso 1.00 calc . . . H(57) H -0.0721 -0.0172 -0.3313 0.1004 Uiso 1.00 calc . . . H(58) H -0.1504 -0.0244 -0.2001 0.0752 Uiso 1.00 calc . . . H(59) H -0.0311 0.0017 -0.0424 0.0749 Uiso 1.00 calc . . . H(60) H 0.2075 0.1420 0.1749 0.0794 Uiso 1.00 calc . . . H(61) H 0.1223 0.2221 0.1985 0.1083 Uiso 1.00 calc . . . H(62) H -0.0217 0.2593 0.0358 0.1069 Uiso 1.00 calc . . . H(63) H -0.0865 0.2073 -0.1060 0.1089 Uiso 1.00 calc . . . H(64) H 0.0143 0.1288 -0.1099 0.0730 Uiso 1.00 calc . . . H(65) H 0.4756 -0.0608 0.0277 0.0793 Uiso 1.00 calc . . . H(66) H 0.4107 -0.0069 0.0063 0.0793 Uiso 1.00 calc . . . H(67) H 0.6329 -0.0785 0.1874 0.0962 Uiso 1.00 calc . . . H(68) H 0.7763 -0.0530 0.3384 0.1150 Uiso 1.00 calc . . . H(69) H 0.7706 0.0267 0.3968 0.1566 Uiso 1.00 calc . . . H(70) H 0.6661 0.1159 0.3806 0.1576 Uiso 1.00 calc . . . H(71) H 0.5536 0.1796 0.2901 0.1531 Uiso 1.00 calc . . . H(72) H 0.4101 0.1604 0.1265 0.1185 Uiso 1.00 calc . . . H(73) H 0.3890 0.0617 -0.0158 0.0779 Uiso 1.00 calc . . . H(74) H 0.3542 0.1190 -0.0047 0.0779 Uiso 1.00 calc . . . H(75) H 0.2191 0.2988 0.9886 0.1931 Uiso 1.00 calc . . . H(76) H 0.2842 0.2454 0.9888 0.1931 Uiso 1.00 calc . . . H(77) H 0.3103 0.2763 1.0847 0.1931 Uiso 1.00 calc . . . H(78) H 0.5213 0.2653 1.1137 0.2708 Uiso 1.00 calc . . . H(79) H 0.4964 0.2350 1.0173 0.2708 Uiso 1.00 calc . . . H(80) H 0.5966 0.2796 1.0425 0.2708 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 Pd(1) 0.0256(8) 0.062(1) 0.060(1) 0.0022(9) 0.0113(7) -0.008(1) Pd(2) 0.0268(8) 0.049(1) 0.054(1) 0.0000(9) 0.0151(7) 0.002(1) P(1) 0.040(3) 0.057(4) 0.059(4) 0.007(3) 0.026(3) -0.001(3) P(2) 0.037(3) 0.054(3) 0.053(3) -0.004(3) 0.016(2) 0.002(3) P(3) 0.062(4) 0.083(5) 0.111(6) 0.003(4) 0.024(4) -0.024(5) P(4) 0.089(6) 0.147(8) 0.110(6) 0.013(5) 0.019(6) -0.033(7) F(1) 0.08(1) 0.14(2) 0.105(9) 0.00(1) -0.008(9) -0.04(1) F(2) 0.059(7) 0.18(2) 0.29(3) 0.00(1) 0.06(1) 0.02(2) F(3) 0.10(1) 0.080(10) 0.23(2) -0.01(1) 0.01(1) 0.01(1) F(4) 0.15(2) 0.17(2) 0.12(1) -0.05(1) 0.04(1) -0.07(1) F(5) 0.050(7) 0.13(2) 0.32(3) 0.02(1) 0.04(1) 0.00(2) F(6) 0.050(8) 0.078(7) 0.17(2) 0.003(8) 0.005(10) -0.015(9) F(7) 0.15(2) 0.17(2) 0.48(5) -0.09(2) 0.15(3) -0.02(3) F(8) 0.10(1) 0.29(3) 0.107(9) 0.03(2) 0.02(1) -0.04(2) F(9) 0.08(1) 0.14(2) 0.18(2) 0.005(8) 0.00(1) 0.01(1) F(10) 0.18(3) 0.18(2) 0.33(4) -0.04(2) 0.02(3) 0.11(3) F(11) 0.18(2) 0.30(3) 0.116(9) -0.02(2) 0.01(2) -0.09(2) F(12) 0.09(2) 0.30(4) 0.51(5) 0.11(2) 0.00(2) -0.17(4) O(1) 0.16(2) 0.09(2) 0.30(3) 0.01(2) 0.17(2) 0.04(2) N(1) 0.03(1) 0.06(1) 0.10(2) 0.006(9) 0.002(10) -0.05(1) N(2) 0.034(7) 0.15(2) 0.024(9) -0.01(1) 0.011(5) -0.01(1) N(3) 0.038(9) 0.08(1) 0.028(9) -0.006(9) 0.017(7) 0.008(9) N(4) 0.033(10) 0.09(2) 0.03(1) 0.037(10) 0.009(8) 0.016(9) C(1) 0.03(1) 0.04(2) 0.10(2) -0.03(1) 0.02(1) -0.05(1) C(2) 0.02(1) 0.06(1) 0.09(1) -0.008(9) 0.02(1) -0.032(10) C(3) 0.02(1) 0.06(2) 0.13(2) 0.002(9) 0.02(1) -0.02(1) C(4) 0.03(1) 0.13(3) 0.08(2) 0.01(1) -0.01(1) -0.04(2) C(5) 0.03(1) 0.16(3) 0.08(2) -0.05(1) -0.01(1) -0.03(2) C(6) 0.04(1) 0.17(3) 0.05(2) 0.02(2) 0.00(1) -0.06(2) C(7) 0.05(2) 0.09(2) 0.08(1) -0.01(1) -0.01(1) -0.04(1) C(8) 0.13(3) 0.11(3) 0.15(3) 0.01(2) 0.10(3) 0.04(2) C(9) 0.07(2) 0.28(5) 0.24(5) 0.03(3) 0.04(2) -0.22(4) C(10) 0.08(2) 0.13(3) 0.10(3) 0.03(2) 0.04(2) 0.03(2) C(11) 0.048(7) 0.11(2) 0.003(9) 0.02(1) 0.002(5) -0.01(1) C(12) 0.022(10) 0.10(1) 0.05(1) -0.015(9) 0.006(6) 0.00(1) C(13) 0.03(1) 0.10(1) 0.09(2) -0.02(1) 0.022(10) 0.00(1) C(14) 0.04(1) 0.18(3) 0.05(2) -0.02(1) 0.02(1) 0.01(2) C(15) 0.06(1) 0.11(2) 0.07(2) -0.06(1) 0.04(1) -0.05(2) C(16) 0.03(1) 0.09(2) 0.09(2) 0.01(1) 0.012(10) 0.01(2) C(17) 0.04(1) 0.10(2) 0.08(2) -0.01(1) 0.016(10) 0.03(1) C(18) 0.08(2) 0.15(3) 0.14(3) 0.06(2) 0.00(2) 0.05(3) C(19) 0.07(2) 0.17(3) 0.08(2) -0.01(2) -0.01(1) -0.03(2) C(20) 0.04(1) 0.11(2) 0.08(2) 0.03(2) 0.01(1) -0.01(2) C(22) 0.019(9) 0.09(2) 0.05(1) -0.009(9) 0.024(7) -0.01(1) C(24) 0.07(2) 0.07(2) 0.09(2) 0.00(1) 0.06(2) -0.01(1) C(25) 0.028(10) 0.10(2) 0.08(1) 0.00(1) 0.026(8) -0.01(1) C(26) 0.04(1) 0.11(2) 0.04(1) 0.01(1) 0.012(8) -0.01(1) C(27) 0.029(10) 0.09(1) 0.06(1) -0.01(1) 0.015(7) -0.01(1) C(28) 0.05(1) 0.06(2) 0.13(2) 0.00(1) 0.03(2) -0.01(2) C(29) 0.04(1) 0.16(3) 0.09(2) 0.00(2) 0.00(1) -0.01(2) C(30) 0.04(1) 0.07(1) 0.15(3) 0.00(1) 0.03(2) 0.02(2) C(31) 0.03(1) 0.13(2) 0.02(1) 0.00(1) 0.011(10) 0.02(1) C(32) 0.010(9) 0.06(1) 0.08(1) 0.006(9) 0.01(1) 0.018(9) C(33) 0.05(1) 0.06(2) 0.08(2) -0.01(1) -0.01(1) 0.01(1) C(34) 0.08(2) 0.05(2) 0.07(2) 0.01(1) 0.01(1) 0.00(1) C(35) 0.04(1) 0.10(2) 0.07(2) 0.01(1) 0.00(1) 0.01(1) C(36) 0.05(1) 0.09(2) 0.06(2) 0.02(1) 0.04(1) 0.01(1) C(37) 0.04(1) 0.09(2) 0.07(2) -0.01(1) 0.02(1) 0.02(1) C(38) 0.15(3) 0.12(3) 0.12(3) -0.05(2) 0.09(3) -0.06(2) C(39) 0.11(2) 0.11(3) 0.13(3) -0.05(2) 0.08(2) 0.03(2) C(40) 0.09(2) 0.09(2) 0.21(4) -0.06(2) 0.07(3) -0.02(2) C(41) 0.028(9) 0.05(1) 0.06(1) 0.000(8) 0.016(8) 0.013(9) C(42) 0.03(1) 0.11(2) 0.07(1) -0.01(1) 0.02(1) -0.03(1) C(43) 0.10(2) 0.09(2) 0.06(2) -0.01(2) 0.03(1) -0.04(2) C(44) 0.08(2) 0.11(2) 0.06(2) 0.01(2) -0.01(1) -0.01(2) C(45) 0.09(2) 0.03(1) 0.08(2) 0.01(1) 0.02(1) -0.03(1) C(46) 0.03(1) 0.11(2) 0.09(2) -0.05(1) 0.02(1) -0.04(2) C(47) 0.05(1) 0.046(10) 0.08(1) 0.01(1) 0.03(1) 0.005(7) C(48) 0.08(2) 0.05(1) 0.10(2) 0.01(1) 0.05(2) 0.00(1) C(49) 0.08(2) 0.12(3) 0.10(2) 0.04(2) 0.03(2) 0.05(2) C(50) 0.05(2) 0.11(2) 0.10(2) 0.04(2) 0.03(2) 0.06(2) C(51) 0.05(1) 0.12(2) 0.07(2) 0.01(1) 0.01(1) 0.04(1) C(52) 0.04(1) 0.12(2) 0.06(1) 0.01(1) 0.03(1) 0.04(1) C(53) 0.05(1) 0.04(1) 0.051(7) 0.003(8) 0.012(8) 0.010(9) C(54) 0.06(1) 0.08(2) 0.06(1) 0.01(1) 0.029(10) 0.02(1) C(55) 0.05(1) 0.08(2) 0.06(1) 0.02(1) 0.02(1) 0.02(1) C(56) 0.04(1) 0.12(2) 0.08(2) 0.00(1) 0.01(1) -0.01(2) C(57) 0.024(10) 0.08(2) 0.07(1) -0.01(1) -0.012(8) -0.03(1) C(58) 0.04(1) 0.07(2) 0.07(1) -0.02(1) 0.003(10) -0.03(1) C(59) 0.03(1) 0.048(8) 0.07(1) -0.012(8) 0.027(9) 0.025(9) C(60) 0.01(1) 0.09(2) 0.09(2) 0.01(1) 0.02(1) -0.03(1) C(61) 0.07(2) 0.07(2) 0.14(2) -0.01(1) 0.05(2) -0.03(2) C(62) 0.05(2) 0.06(2) 0.17(3) -0.02(1) 0.04(2) -0.01(2) C(63) 0.03(1) 0.08(2) 0.16(3) -0.01(1) -0.01(2) 0.00(2) C(64) 0.04(1) 0.10(2) 0.07(2) 0.02(1) 0.03(1) 0.03(1) C(65) 0.04(1) 0.06(2) 0.10(2) 0.008(9) 0.052(10) -0.01(1) C(66) 0.03(1) 0.09(2) 0.10(2) -0.015(9) 0.035(9) 0.03(1) C(67) 0.05(1) 0.09(2) 0.11(2) 0.01(1) 0.04(1) 0.05(2) C(68) 0.03(1) 0.17(3) 0.11(2) 0.03(2) 0.03(1) 0.05(2) C(69) 0.09(2) 0.16(3) 0.13(3) 0.03(3) 0.08(2) 0.07(3) C(71) 0.08(3) 0.21(6) 0.21(5) -0.07(3) 0.10(3) -0.06(4) C(72) 0.12(3) 0.13(3) 0.18(3) -0.11(3) 0.11(2) -0.12(3) C(73) 0.05(2) 0.07(2) 0.19(3) -0.03(1) 0.07(2) -0.04(2) C(76) 0.044(10) 0.07(2) 0.08(2) 0.00(1) 0.04(1) 0.01(1) C(77) 0.06(2) 0.19(4) 0.42(8) -0.06(3) 0.08(3) -0.06(5) C(78) 0.10(3) 0.27(7) 0.4(1) 0.05(4) 0.12(5) 0.13(7) C(79) 0.12(3) 0.08(2) 0.45(8) -0.01(2) 0.18(4) 0.01(4) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution 'DIRDIF94 (PATTY)' _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pd(1) Pd(2) 2.568(3) . . yes Pd(1) C(1) 2.07(3) . . yes Pd(1) C(11) 2.02(2) . . yes Pd(1) C(21) 1.99(2) . . yes Pd(2) P(1) 2.351(7) . . yes Pd(2) P(2) 2.291(8) . . yes Pd(2) C(31) 1.85(3) . . yes P(1) C(41) 1.74(3) . . yes P(1) C(47) 1.76(3) . . yes P(1) C(65) 1.87(2) . . yes P(2) C(53) 1.81(3) . . yes P(2) C(59) 1.85(3) . . yes P(2) C(76) 1.94(2) . . yes P(3) F(1) 1.60(2) . . yes P(3) F(2) 1.61(2) . . yes P(3) F(3) 1.57(2) . . yes P(3) F(4) 1.55(2) . . yes P(3) F(5) 1.65(2) . . yes P(3) F(6) 1.58(2) . . yes P(4) F(7) 1.63(3) . . yes P(4) F(8) 1.58(2) . . yes P(4) F(9) 1.61(2) . . yes P(4) F(10) 1.48(3) . . yes P(4) F(11) 1.53(3) . . yes P(4) F(12) 1.57(3) . . yes O(1) C(79) 1.12(4) . . yes N(1) C(1) 1.15(3) . . yes N(1) C(2) 1.36(3) . . yes N(2) C(11) 1.12(2) . . yes N(2) C(12) 1.40(3) . . yes N(3) C(21) 1.12(2) . . yes N(3) C(22) 1.40(3) . . yes N(4) C(31) 1.22(3) . . yes N(4) C(32) 1.45(3) . . yes C(2) C(3) 1.39(4) . . yes C(2) C(7) 1.34(4) . . yes C(3) C(4) 1.44(4) . . yes C(3) C(8) 1.44(4) . . yes C(4) C(5) 1.27(4) . . yes C(5) C(6) 1.39(5) . . yes C(5) C(9) 1.61(5) . . yes C(6) C(7) 1.40(4) . . yes C(7) C(10) 1.57(4) . . yes C(12) C(13) 1.34(4) . . yes C(12) C(17) 1.33(4) . . yes C(13) C(14) 1.48(4) . . yes C(13) C(18) 1.54(4) . . yes C(14) C(15) 1.38(5) . . yes C(15) C(16) 1.27(4) . . yes C(15) C(19) 1.57(4) . . yes C(16) C(17) 1.52(4) . . yes C(17) C(20) 1.50(4) . . yes C(22) C(23) 1.34(3) . . yes C(22) C(27) 1.42(4) . . yes C(23) C(24) 1.46(4) . . yes C(23) C(28) 1.51(4) . . yes C(24) C(25) 1.38(4) . . yes C(25) C(26) 1.34(4) . . yes C(25) C(29) 1.54(4) . . yes C(26) C(27) 1.41(3) . . yes C(27) C(30) 1.44(4) . . yes C(32) C(33) 1.38(4) . . yes C(32) C(37) 1.34(4) . . yes C(33) C(34) 1.42(4) . . yes C(33) C(38) 1.52(4) . . yes C(34) C(35) 1.35(4) . . yes C(35) C(36) 1.43(4) . . yes C(35) C(39) 1.49(4) . . yes C(36) C(37) 1.43(4) . . yes C(37) C(40) 1.52(4) . . yes C(41) C(42) 1.43(3) . . yes C(41) C(46) 1.47(3) . . yes C(42) C(43) 1.34(4) . . yes C(43) C(44) 1.46(4) . . yes C(44) C(45) 1.29(4) . . yes C(45) C(46) 1.33(3) . . yes C(47) C(48) 1.43(4) . . yes C(47) C(52) 1.36(4) . . yes C(48) C(49) 1.38(4) . . yes C(49) C(50) 1.27(5) . . yes C(50) C(51) 1.48(5) . . yes C(51) C(52) 1.42(4) . . yes C(53) C(54) 1.39(3) . . yes C(53) C(58) 1.42(3) . . yes C(54) C(55) 1.40(4) . . yes C(55) C(56) 1.38(4) . . yes C(56) C(57) 1.39(4) . . yes C(57) C(58) 1.34(3) . . yes C(59) C(60) 1.38(4) . . yes C(59) C(64) 1.36(3) . . yes C(60) C(61) 1.37(4) . . yes C(61) C(62) 1.46(5) . . yes C(62) C(63) 1.41(4) . . yes C(63) C(64) 1.34(4) . . yes C(65) C(66) 1.58(4) . . yes C(66) C(67) 1.34(4) . . yes C(66) C(75) 1.49(4) . . yes C(67) C(68) 1.42(5) . . yes C(68) C(69) 1.29(5) . . yes C(69) C(70) 1.36(4) . . yes C(70) C(71) 1.39(6) . . yes C(70) C(75) 1.58(3) . . yes C(71) C(72) 1.27(7) . . yes C(72) C(73) 1.50(6) . . yes C(73) C(74) 1.32(3) . . yes C(74) C(75) 1.38(3) . . yes C(74) C(76) 1.56(3) . . yes C(77) C(79) 1.53(6) . . yes C(78) C(79) 1.51(7) . . 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 Pd(2) Pd(1) C(1) 178.5(6) . 1_555 1_555 yes Pd(2) Pd(1) C(11) 83.6(7) . 1_555 1_555 yes Pd(2) Pd(1) C(21) 84.4(7) . 1_555 1_555 yes C(1) Pd(1) C(11) 94.9(10) . 1_555 1_555 yes C(1) Pd(1) C(21) 97.1(9) . 1_555 1_555 yes C(11) Pd(1) C(21) 167(1) . 1_555 1_555 yes Pd(1) Pd(2) P(1) 171.5(2) . 1_555 1_555 yes Pd(1) Pd(2) P(2) 93.8(2) . 1_555 1_555 yes Pd(1) Pd(2) C(31) 72.8(10) . 1_555 1_555 yes P(1) Pd(2) P(2) 93.2(3) . 1_555 1_555 yes P(1) Pd(2) C(31) 101(1) . 1_555 1_555 yes P(2) Pd(2) C(31) 163.1(9) . 1_555 1_555 yes Pd(2) P(1) C(41) 114.5(8) . 1_555 1_555 yes Pd(2) P(1) C(47) 111.9(9) . 1_555 1_555 yes Pd(2) P(1) C(65) 115.3(8) . 1_555 1_555 yes C(41) P(1) C(47) 105(1) . 1_555 1_555 yes C(41) P(1) C(65) 103(1) . 1_555 1_555 yes C(47) P(1) C(65) 105(1) . 1_555 1_555 yes Pd(2) P(2) C(53) 111.1(8) . 1_555 1_555 yes Pd(2) P(2) C(59) 118.5(8) . 1_555 1_555 yes Pd(2) P(2) C(76) 119.5(8) . 1_555 1_555 yes C(53) P(2) C(59) 102(1) . 1_555 1_555 yes C(53) P(2) C(76) 103(1) . 1_555 1_555 yes C(59) P(2) C(76) 99(1) . 1_555 1_555 yes F(1) P(3) F(2) 89(1) . 1_555 1_555 yes F(1) P(3) F(3) 88(1) . 1_555 1_555 yes F(1) P(3) F(4) 178(1) . 1_555 1_555 yes F(1) P(3) F(5) 90(1) . 1_555 1_555 yes F(1) P(3) F(6) 88(1) . 1_555 1_555 yes F(2) P(3) F(3) 89(1) . 1_555 1_555 yes F(2) P(3) F(4) 90(1) . 1_555 1_555 yes F(2) P(3) F(5) 178(1) . 1_555 1_555 yes F(2) P(3) F(6) 89(1) . 1_555 1_555 yes F(3) P(3) F(4) 92(1) . 1_555 1_555 yes F(3) P(3) F(5) 92(1) . 1_555 1_555 yes F(3) P(3) F(6) 176(1) . 1_555 1_555 yes F(4) P(3) F(5) 89(1) . 1_555 1_555 yes F(4) P(3) F(6) 90(1) . 1_555 1_555 yes F(5) P(3) F(6) 89(1) . 1_555 1_555 yes F(7) P(4) F(8) 92(2) . 1_555 1_555 yes F(7) P(4) F(9) 83(1) . 1_555 1_555 yes F(7) P(4) F(10) 178(2) . 1_555 1_555 yes F(7) P(4) F(11) 89(2) . 1_555 1_555 yes F(7) P(4) F(12) 98(2) . 1_555 1_555 yes F(8) P(4) F(9) 87(1) . 1_555 1_555 yes F(8) P(4) F(10) 88(2) . 1_555 1_555 yes F(8) P(4) F(11) 170(1) . 1_555 1_555 yes F(8) P(4) F(12) 91(1) . 1_555 1_555 yes F(9) P(4) F(10) 96(1) . 1_555 1_555 yes F(9) P(4) F(11) 84(1) . 1_555 1_555 yes F(9) P(4) F(12) 178(2) . 1_555 1_555 yes F(10) P(4) F(11) 89(2) . 1_555 1_555 yes F(10) P(4) F(12) 82(2) . 1_555 1_555 yes F(11) P(4) F(12) 96(2) . 1_555 1_555 yes C(1) N(1) C(2) 179(2) . 1_555 1_555 yes C(11) N(2) C(12) 172(3) . 1_555 1_555 yes C(21) N(3) C(22) 175(2) . 1_555 1_555 yes C(31) N(4) C(32) 170(2) . 1_555 1_555 yes Pd(1) C(1) N(1) 176(2) . 1_555 1_555 yes N(1) C(2) C(3) 114(2) . 1_555 1_555 yes N(1) C(2) C(7) 119(2) . 1_555 1_555 yes C(3) C(2) C(7) 125(2) . 1_555 1_555 yes C(2) C(3) C(4) 109(3) . 1_555 1_555 yes C(2) C(3) C(8) 124(2) . 1_555 1_555 yes C(4) C(3) C(8) 125(3) . 1_555 1_555 yes C(3) C(4) C(5) 126(3) . 1_555 1_555 yes C(4) C(5) C(6) 119(3) . 1_555 1_555 yes C(4) C(5) C(9) 128(4) . 1_555 1_555 yes C(6) C(5) C(9) 110(3) . 1_555 1_555 yes C(5) C(6) C(7) 117(3) . 1_555 1_555 yes C(2) C(7) C(6) 119(3) . 1_555 1_555 yes C(2) C(7) C(10) 120(2) . 1_555 1_555 yes C(6) C(7) C(10) 119(3) . 1_555 1_555 yes Pd(1) C(11) N(2) 170(2) . 1_555 1_555 yes N(2) C(12) C(13) 116(2) . 1_555 1_555 yes N(2) C(12) C(17) 117(2) . 1_555 1_555 yes C(13) C(12) C(17) 125(2) . 1_555 1_555 yes C(12) C(13) C(14) 120(3) . 1_555 1_555 yes C(12) C(13) C(18) 127(3) . 1_555 1_555 yes C(14) C(13) C(18) 112(3) . 1_555 1_555 yes C(13) C(14) C(15) 113(3) . 1_555 1_555 yes C(14) C(15) C(16) 126(3) . 1_555 1_555 yes C(14) C(15) C(19) 117(3) . 1_555 1_555 yes C(16) C(15) C(19) 116(3) . 1_555 1_555 yes C(15) C(16) C(17) 121(3) . 1_555 1_555 yes C(12) C(17) C(16) 113(2) . 1_555 1_555 yes C(12) C(17) C(20) 124(2) . 1_555 1_555 yes C(16) C(17) C(20) 122(2) . 1_555 1_555 yes Pd(1) C(21) N(3) 178(2) . 1_555 1_555 yes N(3) C(22) C(23) 117(2) . 1_555 1_555 yes N(3) C(22) C(27) 117(2) . 1_555 1_555 yes C(23) C(22) C(27) 125(2) . 1_555 1_555 yes C(22) C(23) C(24) 117(2) . 1_555 1_555 yes C(22) C(23) C(28) 125(2) . 1_555 1_555 yes C(24) C(23) C(28) 117(2) . 1_555 1_555 yes C(23) C(24) C(25) 117(2) . 1_555 1_555 yes C(24) C(25) C(26) 121(2) . 1_555 1_555 yes C(24) C(25) C(29) 117(3) . 1_555 1_555 yes C(26) C(25) C(29) 120(3) . 1_555 1_555 yes C(25) C(26) C(27) 123(2) . 1_555 1_555 yes C(22) C(27) C(26) 113(2) . 1_555 1_555 yes C(22) C(27) C(30) 122(2) . 1_555 1_555 yes C(26) C(27) C(30) 124(2) . 1_555 1_555 yes Pd(2) C(31) N(4) 171(2) . 1_555 1_555 yes N(4) C(32) C(33) 113(2) . 1_555 1_555 yes N(4) C(32) C(37) 120(2) . 1_555 1_555 yes C(33) C(32) C(37) 125(2) . 1_555 1_555 yes C(32) C(33) C(34) 113(2) . 1_555 1_555 yes C(32) C(33) C(38) 124(3) . 1_555 1_555 yes C(34) C(33) C(38) 122(2) . 1_555 1_555 yes C(33) C(34) C(35) 125(3) . 1_555 1_555 yes C(34) C(35) C(36) 118(2) . 1_555 1_555 yes C(34) C(35) C(39) 125(3) . 1_555 1_555 yes C(36) C(35) C(39) 114(2) . 1_555 1_555 yes C(35) C(36) C(37) 116(2) . 1_555 1_555 yes C(32) C(37) C(36) 120(2) . 1_555 1_555 yes C(32) C(37) C(40) 118(2) . 1_555 1_555 yes C(36) C(37) C(40) 120(3) . 1_555 1_555 yes P(1) C(41) C(42) 126(1) . 1_555 1_555 yes P(1) C(41) C(46) 120(1) . 1_555 1_555 yes C(42) C(41) C(46) 112(2) . 1_555 1_555 yes C(41) C(42) C(43) 126(2) . 1_555 1_555 yes C(42) C(43) C(44) 113(2) . 1_555 1_555 yes C(43) C(44) C(45) 126(3) . 1_555 1_555 yes C(44) C(45) C(46) 118(3) . 1_555 1_555 yes C(41) C(46) C(45) 123(2) . 1_555 1_555 yes P(1) C(47) C(48) 124(2) . 1_555 1_555 yes P(1) C(47) C(52) 119(2) . 1_555 1_555 yes C(48) C(47) C(52) 115(2) . 1_555 1_555 yes C(47) C(48) C(49) 119(3) . 1_555 1_555 yes C(48) C(49) C(50) 126(3) . 1_555 1_555 yes C(49) C(50) C(51) 117(3) . 1_555 1_555 yes C(50) C(51) C(52) 115(2) . 1_555 1_555 yes C(47) C(52) C(51) 124(3) . 1_555 1_555 yes P(2) C(53) C(54) 124(1) . 1_555 1_555 yes P(2) C(53) C(58) 116(1) . 1_555 1_555 yes C(54) C(53) C(58) 118(2) . 1_555 1_555 yes C(53) C(54) C(55) 120(2) . 1_555 1_555 yes C(54) C(55) C(56) 120(2) . 1_555 1_555 yes C(55) C(56) C(57) 117(2) . 1_555 1_555 yes C(56) C(57) C(58) 124(2) . 1_555 1_555 yes C(53) C(58) C(57) 118(2) . 1_555 1_555 yes P(2) C(59) C(60) 121(2) . 1_555 1_555 yes P(2) C(59) C(64) 120(2) . 1_555 1_555 yes C(60) C(59) C(64) 117(2) . 1_555 1_555 yes C(59) C(60) C(61) 128(3) . 1_555 1_555 yes C(60) C(61) C(62) 110(3) . 1_555 1_555 yes C(61) C(62) C(63) 121(3) . 1_555 1_555 yes C(62) C(63) C(64) 120(3) . 1_555 1_555 yes C(59) C(64) C(63) 120(3) . 1_555 1_555 yes P(1) C(65) C(66) 109(1) . 1_555 1_555 yes C(65) C(66) C(67) 117(2) . 1_555 1_555 yes C(65) C(66) C(75) 118(2) . 1_555 1_555 yes C(67) C(66) C(75) 123(2) . 1_555 1_555 yes C(66) C(67) C(68) 122(3) . 1_555 1_555 yes C(67) C(68) C(69) 119(3) . 1_555 1_555 yes C(68) C(69) C(70) 124(4) . 1_555 1_555 yes C(69) C(70) C(71) 124(4) . 1_555 1_555 yes C(69) C(70) C(75) 121(3) . 1_555 1_555 yes C(71) C(70) C(75) 113(3) . 1_555 1_555 yes C(70) C(71) C(72) 128(5) . 1_555 1_555 yes C(71) C(72) C(73) 116(4) . 1_555 1_555 yes C(72) C(73) C(74) 121(3) . 1_555 1_555 yes C(73) C(74) C(75) 122(2) . 1_555 1_555 yes C(73) C(74) C(76) 111(2) . 1_555 1_555 yes C(75) C(74) C(76) 125(2) . 1_555 1_555 yes C(66) C(75) C(70) 108(2) . 1_555 1_555 yes C(66) C(75) C(74) 134(2) . 1_555 1_555 yes C(70) C(75) C(74) 116(2) . 1_555 1_555 yes P(2) C(76) C(74) 106(1) . 1_555 1_555 yes O(1) C(79) C(77) 129(4) . 1_555 1_555 yes O(1) C(79) C(78) 118(5) . 1_555 1_555 yes C(77) C(79) C(78) 100(5) . 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Pd(1) Pd(2) P(1) C(41) 138(1) 1_555 1_555 1_555 1_555 yes Pd(1) Pd(2) P(1) C(47) 18(1) 1_555 1_555 1_555 1_555 yes Pd(1) Pd(2) P(1) C(65) -101(1) 1_555 1_555 1_555 1_555 yes Pd(1) Pd(2) P(2) C(53) -121.7(8) 1_555 1_555 1_555 1_555 yes Pd(1) Pd(2) P(2) C(59) -3.9(9) 1_555 1_555 1_555 1_555 yes Pd(1) Pd(2) P(2) C(76) 118.1(9) 1_555 1_555 1_555 1_555 yes Pd(1) Pd(2) C(31) N(4) -177(14) 1_555 1_555 1_555 1_555 yes Pd(1) C(1) N(1) C(2) -80.9 1_555 1_555 1_555 1_555 yes Pd(1) C(11) N(2) C(12) -21(36) 1_555 1_555 1_555 1_555 yes Pd(1) C(21) N(3) C(22) 168(61) 1_555 1_555 1_555 1_555 yes Pd(2) Pd(1) C(1) N(1) 61(72) 1_555 1_555 1_555 1_555 yes Pd(2) Pd(1) C(11) N(2) -172(17) 1_555 1_555 1_555 1_555 yes Pd(2) Pd(1) C(21) N(3) 152(85) 1_555 1_555 1_555 1_555 yes Pd(2) P(1) C(41) C(42) 124(2) 1_555 1_555 1_555 1_555 yes Pd(2) P(1) C(41) C(46) -53(2) 1_555 1_555 1_555 1_555 yes Pd(2) P(1) C(47) C(48) 143(1) 1_555 1_555 1_555 1_555 yes Pd(2) P(1) C(47) C(52) -38(2) 1_555 1_555 1_555 1_555 yes Pd(2) P(1) C(65) C(66) 62(1) 1_555 1_555 1_555 1_555 yes Pd(2) P(2) C(53) C(54) -146(1) 1_555 1_555 1_555 1_555 yes Pd(2) P(2) C(53) C(58) 32(2) 1_555 1_555 1_555 1_555 yes Pd(2) P(2) C(59) C(60) 52(2) 1_555 1_555 1_555 1_555 yes Pd(2) P(2) C(59) C(64) -129(1) 1_555 1_555 1_555 1_555 yes Pd(2) P(2) C(76) C(74) -35(1) 1_555 1_555 1_555 1_555 yes Pd(2) C(31) N(4) C(32) -160(11) 1_555 1_555 1_555 1_555 yes P(1) Pd(2) Pd(1) C(1) 59(33) 1_555 1_555 1_555 1_555 yes P(1) Pd(2) Pd(1) C(11) 41(1) 1_555 1_555 1_555 1_555 yes P(1) Pd(2) Pd(1) C(21) -136(1) 1_555 1_555 1_555 1_555 yes P(1) Pd(2) P(2) C(53) 63.2(9) 1_555 1_555 1_555 1_555 yes P(1) Pd(2) P(2) C(59) -178.9(9) 1_555 1_555 1_555 1_555 yes P(1) Pd(2) P(2) C(76) -57.0(10) 1_555 1_555 1_555 1_555 yes P(1) Pd(2) C(31) N(4) -4(14) 1_555 1_555 1_555 1_555 yes P(1) C(41) C(42) C(43) -178(2) 1_555 1_555 1_555 1_555 yes P(1) C(41) C(46) C(45) 179(2) 1_555 1_555 1_555 1_555 yes P(1) C(47) C(48) C(49) 170(2) 1_555 1_555 1_555 1_555 yes P(1) C(47) C(52) C(51) -175(1) 1_555 1_555 1_555 1_555 yes P(1) C(65) C(66) C(67) 89(2) 1_555 1_555 1_555 1_555 yes P(1) C(65) C(66) C(75) -88(2) 1_555 1_555 1_555 1_555 yes P(2) Pd(2) Pd(1) C(1) -85(33) 1_555 1_555 1_555 1_555 yes P(2) Pd(2) Pd(1) C(11) -102.9(9) 1_555 1_555 1_555 1_555 yes P(2) Pd(2) Pd(1) C(21) 78.8(7) 1_555 1_555 1_555 1_555 yes P(2) Pd(2) P(1) C(41) -76.8(9) 1_555 1_555 1_555 1_555 yes P(2) Pd(2) P(1) C(47) 162.9(10) 1_555 1_555 1_555 1_555 yes P(2) Pd(2) P(1) C(65) 42(1) 1_555 1_555 1_555 1_555 yes P(2) Pd(2) C(31) N(4) 143(12) 1_555 1_555 1_555 1_555 yes P(2) C(53) C(54) C(55) 179(1) 1_555 1_555 1_555 1_555 yes P(2) C(53) C(58) C(57) 178(2) 1_555 1_555 1_555 1_555 yes P(2) C(59) C(60) C(61) -178(2) 1_555 1_555 1_555 1_555 yes P(2) C(59) C(64) C(63) 178(2) 1_555 1_555 1_555 1_555 yes P(2) C(76) C(74) C(73) -96(2) 1_555 1_555 1_555 1_555 yes P(2) C(76) C(74) C(75) 90(2) 1_555 1_555 1_555 1_555 yes N(1) C(1) Pd(1) C(11) 78(45) 1_555 1_555 1_555 1_555 yes N(1) C(1) Pd(1) C(21) -102(45) 1_555 1_555 1_555 1_555 yes N(1) C(2) C(3) C(4) 179(2) 1_555 1_555 1_555 1_555 yes N(1) C(2) C(3) C(8) -6(3) 1_555 1_555 1_555 1_555 yes N(1) C(2) C(7) C(6) -179(2) 1_555 1_555 1_555 1_555 yes N(1) C(2) C(7) C(10) -9(4) 1_555 1_555 1_555 1_555 yes N(2) C(11) Pd(1) C(1) 7(17) 1_555 1_555 1_555 1_555 yes N(2) C(11) Pd(1) C(21) -165(14) 1_555 1_555 1_555 1_555 yes N(2) C(12) C(13) C(14) 177(2) 1_555 1_555 1_555 1_555 yes N(2) C(12) C(13) C(18) -5(4) 1_555 1_555 1_555 1_555 yes N(2) C(12) C(17) C(16) -176(2) 1_555 1_555 1_555 1_555 yes N(2) C(12) C(17) C(20) 0(3) 1_555 1_555 1_555 1_555 yes N(3) C(21) Pd(1) C(1) -27(85) 1_555 1_555 1_555 1_555 yes N(3) C(21) Pd(1) C(11) 144(82) 1_555 1_555 1_555 1_555 yes N(3) C(22) C(23) C(24) -173(1) 1_555 1_555 1_555 1_555 yes N(3) C(22) C(23) C(28) 2(3) 1_555 1_555 1_555 1_555 yes N(3) C(22) C(27) C(26) 175(1) 1_555 1_555 1_555 1_555 yes N(3) C(22) C(27) C(30) -7(3) 1_555 1_555 1_555 1_555 yes N(4) C(32) C(33) C(34) -176(2) 1_555 1_555 1_555 1_555 yes N(4) C(32) C(33) C(38) 7(3) 1_555 1_555 1_555 1_555 yes N(4) C(32) C(37) C(36) 179(2) 1_555 1_555 1_555 1_555 yes N(4) C(32) C(37) C(40) -7(3) 1_555 1_555 1_555 1_555 yes C(1) Pd(1) Pd(2) C(31) 104(33) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(2) C(3) 130.4 1_555 1_555 1_555 1_555 yes C(1) N(1) C(2) C(7) -46.6 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 4(4) 1_555 1_555 1_555 1_555 yes C(2) C(7) C(6) C(5) -4(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(7) C(6) 3(4) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(7) C(10) 173(2) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) -6(4) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(9) -173(3) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(7) -3(3) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(7) 5(4) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(3) C(8) -169(3) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(10) -174(2) 1_555 1_555 1_555 1_555 yes C(7) C(2) C(3) C(8) 170(3) 1_555 1_555 1_555 1_555 yes C(7) C(6) C(5) C(9) 174(2) 1_555 1_555 1_555 1_555 yes C(11) Pd(1) Pd(2) C(31) 87(1) 1_555 1_555 1_555 1_555 yes C(11) N(2) C(12) C(13) -28(22) 1_555 1_555 1_555 1_555 yes C(11) N(2) C(12) C(17) 151(21) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) -2(4) 1_555 1_555 1_555 1_555 yes C(12) C(17) C(16) C(15) 0(3) 1_555 1_555 1_555 1_555 yes C(13) C(12) C(17) C(16) 2(4) 1_555 1_555 1_555 1_555 yes C(13) C(12) C(17) C(20) 179(2) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) 5(4) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(19) -178(2) 1_555 1_555 1_555 1_555 yes C(14) C(13) C(12) C(17) -1(4) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) C(17) -4(4) 1_555 1_555 1_555 1_555 yes C(15) C(14) C(13) C(18) -179(2) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(20) -176(2) 1_555 1_555 1_555 1_555 yes C(17) C(12) C(13) C(18) 174(3) 1_555 1_555 1_555 1_555 yes C(17) C(16) C(15) C(19) 179(2) 1_555 1_555 1_555 1_555 yes C(21) Pd(1) Pd(2) C(31) -90(1) 1_555 1_555 1_555 1_555 yes C(21) N(3) C(22) C(23) 82(36) 1_555 1_555 1_555 1_555 yes C(21) N(3) C(22) C(27) -94(35) 1_555 1_555 1_555 1_555 yes C(22) C(23) C(24) C(25) -2(3) 1_555 1_555 1_555 1_555 yes C(22) C(27) C(26) C(25) -2(3) 1_555 1_555 1_555 1_555 yes C(23) C(22) C(27) C(26) 0(3) 1_555 1_555 1_555 1_555 yes C(23) C(22) C(27) C(30) 176(2) 1_555 1_555 1_555 1_555 yes C(23) C(24) C(25) C(26) 0(3) 1_555 1_555 1_555 1_555 yes C(23) C(24) C(25) C(29) 179(2) 1_555 1_555 1_555 1_555 yes C(24) C(23) C(22) C(27) 3(3) 1_555 1_555 1_555 1_555 yes C(24) C(25) C(26) C(27) 3(4) 1_555 1_555 1_555 1_555 yes C(25) C(24) C(23) C(28) -178(2) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(30) -179(2) 1_555 1_555 1_555 1_555 yes C(27) C(22) C(23) C(28) 178(2) 1_555 1_555 1_555 1_555 yes C(27) C(26) C(25) C(29) -176(2) 1_555 1_555 1_555 1_555 yes C(31) Pd(2) P(1) C(41) 94(1) 1_555 1_555 1_555 1_555 yes C(31) Pd(2) P(1) C(47) -26(1) 1_555 1_555 1_555 1_555 yes C(31) Pd(2) P(1) C(65) -146(1) 1_555 1_555 1_555 1_555 yes C(31) Pd(2) P(2) C(53) -84(3) 1_555 1_555 1_555 1_555 yes C(31) Pd(2) P(2) C(59) 33(3) 1_555 1_555 1_555 1_555 yes C(31) Pd(2) P(2) C(76) 154(3) 1_555 1_555 1_555 1_555 yes C(31) N(4) C(32) C(33) 118(16) 1_555 1_555 1_555 1_555 yes C(31) N(4) C(32) C(37) -55(17) 1_555 1_555 1_555 1_555 yes C(32) C(33) C(34) C(35) 5(4) 1_555 1_555 1_555 1_555 yes C(32) C(37) C(36) C(35) -11(3) 1_555 1_555 1_555 1_555 yes C(33) C(32) C(37) C(36) 6(4) 1_555 1_555 1_555 1_555 yes C(33) C(32) C(37) C(40) -179(2) 1_555 1_555 1_555 1_555 yes C(33) C(34) C(35) C(36) -11(4) 1_555 1_555 1_555 1_555 yes C(33) C(34) C(35) C(39) -172(2) 1_555 1_555 1_555 1_555 yes C(34) C(33) C(32) C(37) -3(3) 1_555 1_555 1_555 1_555 yes C(34) C(35) C(36) C(37) 13(3) 1_555 1_555 1_555 1_555 yes C(35) C(34) C(33) C(38) -178(3) 1_555 1_555 1_555 1_555 yes C(35) C(36) C(37) C(40) 174(2) 1_555 1_555 1_555 1_555 yes C(37) C(32) C(33) C(38) -179(3) 1_555 1_555 1_555 1_555 yes C(37) C(36) C(35) C(39) 176(2) 1_555 1_555 1_555 1_555 yes C(41) P(1) C(47) C(48) 18(2) 1_555 1_555 1_555 1_555 yes C(41) P(1) C(47) C(52) -163(1) 1_555 1_555 1_555 1_555 yes C(41) P(1) C(65) C(66) -172(1) 1_555 1_555 1_555 1_555 yes C(41) C(42) C(43) C(44) 0(4) 1_555 1_555 1_555 1_555 yes C(41) C(46) C(45) C(44) 0(5) 1_555 1_555 1_555 1_555 yes C(42) C(41) P(1) C(47) -111(2) 1_555 1_555 1_555 1_555 yes C(42) C(41) P(1) C(65) -1(2) 1_555 1_555 1_555 1_555 yes C(42) C(41) C(46) C(45) 1(4) 1_555 1_555 1_555 1_555 yes C(42) C(43) C(44) C(45) 1(5) 1_555 1_555 1_555 1_555 yes C(43) C(42) C(41) C(46) 0(4) 1_555 1_555 1_555 1_555 yes C(43) C(44) C(45) C(46) -1(5) 1_555 1_555 1_555 1_555 yes C(46) C(41) P(1) C(47) 70(2) 1_555 1_555 1_555 1_555 yes C(46) C(41) P(1) C(65) -179(2) 1_555 1_555 1_555 1_555 yes C(47) P(1) C(65) C(66) -61(1) 1_555 1_555 1_555 1_555 yes C(47) C(48) C(49) C(50) 6(5) 1_555 1_555 1_555 1_555 yes C(47) C(52) C(51) C(50) 3(3) 1_555 1_555 1_555 1_555 yes C(48) C(47) P(1) C(65) -90(2) 1_555 1_555 1_555 1_555 yes C(48) C(47) C(52) C(51) 2(3) 1_555 1_555 1_555 1_555 yes C(48) C(49) C(50) C(51) 0(5) 1_555 1_555 1_555 1_555 yes C(49) C(48) C(47) C(52) -6(3) 1_555 1_555 1_555 1_555 yes C(49) C(50) C(51) C(52) -4(4) 1_555 1_555 1_555 1_555 yes C(52) C(47) P(1) C(65) 87(2) 1_555 1_555 1_555 1_555 yes C(53) P(2) C(59) C(60) 175(1) 1_555 1_555 1_555 1_555 yes C(53) P(2) C(59) C(64) -7(2) 1_555 1_555 1_555 1_555 yes C(53) P(2) C(76) C(74) -159(1) 1_555 1_555 1_555 1_555 yes C(53) C(54) C(55) C(56) -2(4) 1_555 1_555 1_555 1_555 yes C(53) C(58) C(57) C(56) 7(4) 1_555 1_555 1_555 1_555 yes C(54) C(53) P(2) C(59) 86(2) 1_555 1_555 1_555 1_555 yes C(54) C(53) P(2) C(76) -16(2) 1_555 1_555 1_555 1_555 yes C(54) C(53) C(58) C(57) -2(3) 1_555 1_555 1_555 1_555 yes C(54) C(55) C(56) C(57) 6(4) 1_555 1_555 1_555 1_555 yes C(55) C(54) C(53) C(58) 0(3) 1_555 1_555 1_555 1_555 yes C(55) C(56) C(57) C(58) -9(5) 1_555 1_555 1_555 1_555 yes C(58) C(53) P(2) C(59) -94(2) 1_555 1_555 1_555 1_555 yes C(58) C(53) P(2) C(76) 162(1) 1_555 1_555 1_555 1_555 yes C(59) P(2) C(76) C(74) 95(1) 1_555 1_555 1_555 1_555 yes C(59) C(60) C(61) C(62) -4(4) 1_555 1_555 1_555 1_555 yes C(59) C(64) C(63) C(62) 5(4) 1_555 1_555 1_555 1_555 yes C(60) C(59) P(2) C(76) -78(2) 1_555 1_555 1_555 1_555 yes C(60) C(59) C(64) C(63) -4(3) 1_555 1_555 1_555 1_555 yes C(60) C(61) C(62) C(63) 5(4) 1_555 1_555 1_555 1_555 yes C(61) C(60) C(59) C(64) 3(4) 1_555 1_555 1_555 1_555 yes C(61) C(62) C(63) C(64) -6(4) 1_555 1_555 1_555 1_555 yes C(64) C(59) P(2) C(76) 98(2) 1_555 1_555 1_555 1_555 yes C(65) C(66) C(67) C(68) -175(2) 1_555 1_555 1_555 1_555 yes C(65) C(66) C(75) C(70) 173(1) 1_555 1_555 1_555 1_555 yes C(65) C(66) C(75) C(74) -8(3) 1_555 1_555 1_555 1_555 yes C(66) C(67) C(68) C(69) 2(5) 1_555 1_555 1_555 1_555 yes C(66) C(75) C(70) C(69) 2(3) 1_555 1_555 1_555 1_555 yes C(66) C(75) C(70) C(71) -178(2) 1_555 1_555 1_555 1_555 yes C(66) C(75) C(74) C(73) -176(2) 1_555 1_555 1_555 1_555 yes C(66) C(75) C(74) C(76) -4(4) 1_555 1_555 1_555 1_555 yes C(67) C(66) C(75) C(70) -3(3) 1_555 1_555 1_555 1_555 yes C(67) C(66) C(75) C(74) 174(2) 1_555 1_555 1_555 1_555 yes C(67) C(68) C(69) C(70) -3(6) 1_555 1_555 1_555 1_555 yes C(68) C(67) C(66) C(75) 1(4) 1_555 1_555 1_555 1_555 yes C(68) C(69) C(70) C(71) -177(4) 1_555 1_555 1_555 1_555 yes C(68) C(69) C(70) C(75) 0(5) 1_555 1_555 1_555 1_555 yes C(69) C(70) C(71) C(72) 173(5) 1_555 1_555 1_555 1_555 yes C(69) C(70) C(75) C(74) -175(2) 1_555 1_555 1_555 1_555 yes C(70) C(71) C(72) C(73) 1(8) 1_555 1_555 1_555 1_555 yes C(70) C(75) C(74) C(73) 1(3) 1_555 1_555 1_555 1_555 yes C(70) C(75) C(74) C(76) 173(1) 1_555 1_555 1_555 1_555 yes C(71) C(70) C(75) C(74) 3(3) 1_555 1_555 1_555 1_555 yes C(71) C(72) C(73) C(74) 3(6) 1_555 1_555 1_555 1_555 yes C(72) C(71) C(70) C(75) -4(7) 1_555 1_555 1_555 1_555 yes C(72) C(73) C(74) C(75) -4(4) 1_555 1_555 1_555 1_555 yes C(72) C(73) C(74) C(76) -178(2) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Pd(1) Pd(2) 2.568(3) . . ? F(1) C(76) 3.16(3) . 2_554 ? F(1) C(54) 3.53(3) . 2_554 ? F(2) C(10) 3.34(5) . 2_555 ? F(3) C(79) 3.14(7) . 2_555 ? F(3) C(77) 3.28(7) . 2_555 ? F(3) C(49) 3.42(4) . 1_464 ? F(3) C(34) 3.59(4) . 1_564 ? F(4) C(18) 3.58(5) . 2_555 ? F(5) C(14) 3.25(4) . 2_555 ? F(5) C(49) 3.30(4) . 1_464 ? F(6) C(54) 3.22(3) . 2_554 ? F(6) C(55) 3.43(3) . 2_554 ? F(6) C(10) 3.45(4) . 2_555 ? F(6) C(26) 3.49(3) . 2_454 ? F(7) C(4) 3.53(4) . 2_455 ? F(8) C(51) 3.48(4) . 1_464 ? F(8) C(39) 3.49(4) . 1_564 ? F(8) C(9) 3.56(5) . 2_455 ? F(9) C(61) 3.46(4) . 2_555 ? F(9) C(44) 3.46(4) . 1_565 ? F(9) C(39) 3.49(4) . 1_564 ? F(9) C(45) 3.54(4) . 1_565 ? F(11) C(77) 3.10(7) . 2_556 ? F(11) C(24) 3.47(4) . 1_565 ? F(11) C(79) 3.51(7) . 2_556 ? F(11) C(45) 3.55(4) . 1_565 ? F(11) O(1) 3.59(4) . 2_556 ? F(12) C(29) 3.54(5) . 1_565 ? O(1) C(28) 3.23(4) . 2_556 ? O(1) C(48) 3.39(4) . 2_656 ? O(1) C(65) 3.50(4) . 2_656 ? N(1) C(71) 3.58(5) . 1_455 ? C(2) C(71) 3.46(5) . 1_455 ? C(3) C(72) 3.52(4) . 1_455 ? C(5) C(34) 3.55(4) . 2_556 ? C(9) C(33) 3.53(5) . 2_556 ? C(9) C(50) 3.53(5) . 2_556 ? C(9) C(51) 3.56(4) . 2_556 ? C(9) C(34) 3.59(5) . 2_556 ? C(23) C(65) 3.54(3) . 1_455 ? C(62) C(77) 3.55(5) . 1_554 ? #------------------------------------------------------------------------------ data_afc5s.xtl_master_file _database_code_CSD 157471 _audit_creation_date 'Thu Nov 16 17:13:06 2000' #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C76 H74 F12 N4 P4 Pt2 ' _chemical_formula_moiety '[Pt2(1,8-dpmn)(MesNC)4](PF6)2' _chemical_formula_weight 1785.50 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21 1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-z _cell_length_a 11.06(5) _cell_length_b 25.823(10) _cell_length_c 14.292(10) _cell_angle_alpha 90.00(5) _cell_angle_beta 108.1(1) _cell_angle_gamma 90.0(1) _cell_volume 3881(12) _cell_formula_units_Z 2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 7.7 _cell_measurement_theta_max 11.1 _cell_measurement_temperature 300.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.528 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 3.740 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.327 _exptl_absorpt_correction_T_max 0.473 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku AFC5S' _diffrn_measurement_method \w-2\q _diffrn_reflns_number 14429 _diffrn_reflns_av_R_equivalents 0.039 _diffrn_reflns_theta_max 25.01 _diffrn_measured_fraction_theta_max 1.9466 _diffrn_reflns_theta_full 25.01 _diffrn_measured_fraction_theta_full 1.9466 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% 5.01 #------------------------------------------------------------------------------ # 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 13638 _reflns_number_gt 3887 _reflns_threshold_expression F^2^2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0778 _refine_ls_wR_factor_ref 0.1671 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 3887 _refine_ls_number_parameters 411 _refine_ls_goodness_of_fit_ref 1.402 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.06000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.4014 _refine_diff_density_max 1.35 _refine_diff_density_min -1.19 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'P' 'P' 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Pt' 'Pt' -1.703 8.390 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt(1) Pt 0.4291(1) 0.219(2) 0.26724(8) 0.0498(4) Uani 1.00 d . . . Pt(2) Pt 0.3167(1) 0.283(2) 0.35545(8) 0.0421(3) Uani 1.00 d . . . P(1) P 0.3052(7) 0.226(2) 0.4693(5) 0.048(2) Uani 1.00 d . . . P(2) P 0.2038(8) 0.348(2) 0.4143(6) 0.049(2) Uani 1.00 d . . . P(3) P 0.209(1) 0.103(2) 0.7480(8) 0.089(4) Uani 1.00 d . . . P(4) P 0.134(2) -0.045(2) 1.195(1) 0.138(6) Uani 1.00 d . . . F(1) F 0.199(3) 0.047(2) 0.702(2) 0.1862 Uiso 1.00 d G . . F(2) F 0.177(3) 0.125(2) 0.643(1) 0.1862 Uiso 1.00 d G . . F(3) F 0.352(2) 0.102(2) 0.753(2) 0.1862 Uiso 1.00 d G . . F(4) F 0.224(3) 0.156(2) 0.790(2) 0.1862 Uiso 1.00 d G . . F(5) F 0.247(3) 0.078(2) 0.849(1) 0.1862 Uiso 1.00 d G . . F(6) F 0.071(2) 0.100(2) 0.740(2) 0.1862 Uiso 1.00 d G . . F(7) F 0.179(4) -0.059(2) 1.304(3) 0.24(1) Uiso 1.00 d . . . F(8) F 0.217(6) -0.090(3) 1.171(4) 0.29(2) Uiso 1.00 d . . . F(9) F 0.261(3) -0.015(2) 1.205(2) 0.138(9) Uiso 1.00 d . . . F(10) F 0.091(3) -0.036(2) 1.080(2) 0.16(1) Uiso 1.00 d . . . F(11) F 0.058(4) 0.011(2) 1.200(3) 0.20(1) Uiso 1.00 d . . . F(12) F 0.001(5) -0.078(3) 1.159(4) 0.26(2) Uiso 1.00 d . . . N(1) N 0.552(3) 0.142(2) 0.167(2) 0.077(8) Uiso 1.00 d . . . N(2) N 0.172(2) 0.211(2) 0.108(2) 0.059(6) Uiso 1.00 d . . . N(3) N 0.681(2) 0.248(2) 0.431(2) 0.054(6) Uiso 1.00 d . . . N(4) N 0.404(2) 0.363(2) 0.217(1) 0.033(5) Uiso 1.00 d . . . C(1) C 0.510(4) 0.174(2) 0.194(3) 0.08(1) Uiso 1.00 d . . . C(2) C 0.608(3) 0.108(2) 0.113(2) 0.061(8) Uiso 1.00 d . . . C(3) C 0.597(4) 0.113(2) 0.018(3) 0.078(10) Uiso 1.00 d . . . C(4) C 0.653(4) 0.078(2) -0.028(3) 0.10(1) Uiso 1.00 d . . . C(5) C 0.720(4) 0.035(2) 0.034(3) 0.10(1) Uiso 1.00 d . . . C(6) C 0.726(5) 0.032(3) 0.124(4) 0.13(1) Uiso 1.00 d . . . C(7) C 0.687(4) 0.070(2) 0.173(3) 0.09(1) Uiso 1.00 d . . . C(8) C 0.537(4) 0.158(2) -0.040(3) 0.09(1) Uiso 1.00 d . . . C(9) C 0.778(5) -0.003(2) -0.031(4) 0.13(1) Uiso 1.00 d . . . C(10) C 0.677(4) 0.059(2) 0.275(3) 0.084(10) Uiso 1.00 d . . . C(11) C 0.272(3) 0.214(2) 0.175(2) 0.058(8) Uiso 1.00 d . . . C(12) C 0.071(3) 0.199(2) 0.026(2) 0.070(9) Uiso 1.00 d . . . C(13) C -0.033(4) 0.237(2) -0.025(3) 0.08(1) Uiso 1.00 d . . . C(14) C -0.130(3) 0.226(2) -0.105(2) 0.077(9) Uiso 1.00 d . . . C(15) C -0.139(4) 0.171(2) -0.129(3) 0.10(1) Uiso 1.00 d . . . C(16) C -0.048(4) 0.138(2) -0.095(3) 0.10(1) Uiso 1.00 d . . . C(17) C 0.055(4) 0.147(2) -0.011(3) 0.09(1) Uiso 1.00 d . . . C(18) C -0.005(4) 0.292(3) 0.017(3) 0.12(1) Uiso 1.00 d . . . C(19) C -0.254(3) 0.163(2) -0.228(2) 0.071(9) Uiso 1.00 d . . . C(20) C 0.128(4) 0.106(3) 0.038(3) 0.11(1) Uiso 1.00 d . . . C(21) C 0.587(3) 0.240(2) 0.372(2) 0.052(8) Uiso 1.00 d . . . C(22) C 0.792(4) 0.257(2) 0.517(3) 0.09(1) Uiso 1.00 d . . . C(23) C 0.863(3) 0.217(2) 0.567(2) 0.052(7) Uiso 1.00 d . . . C(24) C 0.959(3) 0.230(2) 0.651(2) 0.074(9) Uiso 1.00 d . . . C(25) C 0.976(3) 0.278(2) 0.679(2) 0.074(9) Uiso 1.00 d . . . C(26) C 0.910(3) 0.317(2) 0.635(2) 0.055(8) Uiso 1.00 d . . . C(27) C 0.805(3) 0.309(2) 0.543(2) 0.041(7) Uiso 1.00 d . . . C(28) C 0.833(4) 0.162(2) 0.523(3) 0.10(1) Uiso 1.00 d . . . C(29) C 1.086(3) 0.296(2) 0.779(2) 0.083(10) Uiso 1.00 d . . . C(30) C 0.717(3) 0.350(2) 0.487(2) 0.063(8) Uiso 1.00 d . . . C(31) C 0.365(3) 0.334(2) 0.264(2) 0.036(7) Uiso 1.00 d . . . C(32) C 0.452(3) 0.390(2) 0.160(2) 0.058(8) Uiso 1.00 d . . . C(33) C 0.454(3) 0.373(2) 0.064(2) 0.061(8) Uiso 1.00 d . . . C(34) C 0.524(3) 0.408(2) 0.017(2) 0.065(8) Uiso 1.00 d . . . C(35) C 0.560(3) 0.452(2) 0.044(2) 0.064(8) Uiso 1.00 d . . . C(36) C 0.551(3) 0.470(2) 0.131(2) 0.058(8) Uiso 1.00 d . . . C(37) C 0.493(4) 0.442(2) 0.192(3) 0.11(1) Uiso 1.00 d . . . C(38) C 0.409(3) 0.318(2) 0.035(2) 0.076(9) Uiso 1.00 d . . . C(39) C 0.644(4) 0.481(2) -0.005(3) 0.09(1) Uiso 1.00 d . . . C(40) C 0.501(4) 0.462(2) 0.288(3) 0.10(1) Uiso 1.00 d . . . C(41) C 0.378(3) 0.163(2) 0.467(2) 0.055(8) Uiso 1.00 d . . . C(42) C 0.342(3) 0.136(2) 0.374(2) 0.068(10) Uiso 1.00 d . . . C(43) C 0.407(3) 0.086(2) 0.378(2) 0.070(9) Uiso 1.00 d . . . C(44) C 0.485(4) 0.070(2) 0.465(3) 0.09(1) Uiso 1.00 d . . . C(45) C 0.519(4) 0.093(2) 0.549(3) 0.09(1) Uiso 1.00 d . . . C(46) C 0.467(4) 0.144(2) 0.547(3) 0.10(1) Uiso 1.00 d . . . C(47) C 0.390(3) 0.251(2) 0.598(2) 0.054(8) Uiso 1.00 d . . . C(48) C 0.357(3) 0.238(2) 0.677(2) 0.078(10) Uiso 1.00 d . . . C(49) C 0.425(3) 0.255(2) 0.766(2) 0.068(9) Uiso 1.00 d . . . C(50) C 0.529(3) 0.288(2) 0.775(2) 0.070(8) Uiso 1.00 d . . . C(51) C 0.567(3) 0.297(2) 0.695(2) 0.065(8) Uiso 1.00 d . . . C(52) C 0.497(3) 0.284(2) 0.605(2) 0.058(7) Uiso 1.00 d . . . C(53) C 0.142(3) 0.403(2) 0.322(2) 0.053(8) Uiso 1.00 d . . . C(54) C 0.093(3) 0.392(2) 0.224(2) 0.065(8) Uiso 1.00 d . . . C(55) C 0.034(4) 0.430(2) 0.157(3) 0.084(10) Uiso 1.00 d . . . C(56) C 0.026(4) 0.475(2) 0.186(3) 0.10(1) Uiso 1.00 d . . . C(57) C 0.066(4) 0.487(2) 0.278(3) 0.10(1) Uiso 1.00 d . . . C(58) C 0.145(4) 0.455(2) 0.362(3) 0.084(10) Uiso 1.00 d . . . C(59) C 0.295(3) 0.384(2) 0.533(2) 0.047(7) Uiso 1.00 d . . . C(60) C 0.416(4) 0.401(2) 0.531(3) 0.10(1) Uiso 1.00 d . . . C(61) C 0.486(3) 0.426(2) 0.618(2) 0.062(8) Uiso 1.00 d . . . C(62) C 0.457(4) 0.428(2) 0.696(3) 0.09(1) Uiso 1.00 d . . . C(63) C 0.339(4) 0.410(2) 0.695(3) 0.083(10) Uiso 1.00 d . . . C(64) C 0.256(5) 0.384(2) 0.613(3) 0.11(2) Uani 1.00 d . . . C(65) C 0.151(3) 0.210(2) 0.477(2) 0.068(9) Uiso 1.00 d . . . C(66) C 0.055(3) 0.326(2) 0.444(2) 0.067(9) Uiso 1.00 d . . . C(67) C 0.043(3) 0.206(2) 0.368(2) 0.053(8) Uiso 1.00 d . . . C(68) C 0.031(3) 0.158(2) 0.327(2) 0.071(9) Uiso 1.00 d . . . C(69) C -0.056(4) 0.147(2) 0.229(3) 0.10(1) Uiso 1.00 d . . . C(70) C -0.121(4) 0.187(2) 0.185(3) 0.10(1) Uiso 1.00 d . . . C(71) C -0.212(4) 0.271(2) 0.176(3) 0.11(1) Uiso 1.00 d . . . C(72) C -0.221(4) 0.323(2) 0.200(3) 0.10(1) Uiso 1.00 d . . . C(73) C -0.114(5) 0.337(2) 0.298(3) 0.12(1) Uiso 1.00 d . . . C(74) C -0.030(3) 0.302(2) 0.355(2) 0.066(9) Uiso 1.00 d . . . C(75) C -0.029(3) 0.249(2) 0.316(2) 0.069(9) Uiso 1.00 d . . . C(76) C -0.127(3) 0.236(2) 0.219(2) 0.064(8) Uiso 1.00 d . . . H(1) H 0.6500 0.0821 -0.1003 0.1251 Uiso 1.00 calc . . . H(2) H 0.7727 0.0051 0.1501 0.1762 Uiso 1.00 calc . . . H(3) H 0.5983 0.1813 -0.0610 0.0888 Uiso 1.00 calc . . . H(4) H 0.4705 0.1517 -0.1002 0.0888 Uiso 1.00 calc . . . H(5) H 0.4989 0.1844 -0.0049 0.0888 Uiso 1.00 calc . . . H(6) H 0.7028 -0.0138 -0.0879 0.1545 Uiso 1.00 calc . . . H(7) H 0.8286 0.0175 -0.0604 0.1545 Uiso 1.00 calc . . . H(8) H 0.8139 -0.0285 0.0051 0.1545 Uiso 1.00 calc . . . H(9) H 0.5942 0.0531 0.2762 0.0906 Uiso 1.00 calc . . . H(10) H 0.7351 0.0353 0.3091 0.0906 Uiso 1.00 calc . . . H(11) H 0.7021 0.0932 0.3164 0.0906 Uiso 1.00 calc . . . H(12) H -0.1884 0.2564 -0.1400 0.0895 Uiso 1.00 calc . . . H(13) H -0.0499 0.1058 -0.1340 0.1178 Uiso 1.00 calc . . . H(14) H 0.0112 0.2953 0.0874 0.1450 Uiso 1.00 calc . . . H(15) H 0.0794 0.3066 0.0097 0.1450 Uiso 1.00 calc . . . H(16) H -0.0646 0.3183 -0.0141 0.1450 Uiso 1.00 calc . . . H(17) H -0.3326 0.1783 -0.2240 0.0841 Uiso 1.00 calc . . . H(18) H -0.2339 0.1840 -0.2803 0.0841 Uiso 1.00 calc . . . H(19) H -0.2655 0.1296 -0.2478 0.0841 Uiso 1.00 calc . . . H(20) H 0.0778 0.0806 0.0588 0.1222 Uiso 1.00 calc . . . H(21) H 0.1676 0.0869 -0.0051 0.1222 Uiso 1.00 calc . . . H(22) H 0.1969 0.1159 0.0946 0.1222 Uiso 1.00 calc . . . H(23) H 1.0135 0.2044 0.6935 0.0878 Uiso 1.00 calc . . . H(24) H 0.9341 0.3540 0.6598 0.0600 Uiso 1.00 calc . . . H(25) H 0.7468 0.1524 0.5166 0.1116 Uiso 1.00 calc . . . H(26) H 0.8455 0.1596 0.4606 0.1116 Uiso 1.00 calc . . . H(27) H 0.8877 0.1370 0.5665 0.1116 Uiso 1.00 calc . . . H(28) H 1.1366 0.2684 0.8120 0.0933 Uiso 1.00 calc . . . H(29) H 1.1470 0.3215 0.7643 0.0933 Uiso 1.00 calc . . . H(30) H 1.0531 0.3145 0.8245 0.0933 Uiso 1.00 calc . . . H(31) H 0.7404 0.3865 0.5156 0.0793 Uiso 1.00 calc . . . H(32) H 0.7185 0.3551 0.4192 0.0793 Uiso 1.00 calc . . . H(33) H 0.6304 0.3466 0.4838 0.0793 Uiso 1.00 calc . . . H(34) H 0.2876 0.1524 0.3113 0.0858 Uiso 1.00 calc . . . H(35) H 0.3932 0.0692 0.3153 0.0838 Uiso 1.00 calc . . . H(36) H 0.5186 0.0372 0.4653 0.1069 Uiso 1.00 calc . . . H(37) H 0.5792 0.0806 0.6095 0.1164 Uiso 1.00 calc . . . H(38) H 0.4916 0.1680 0.6065 0.1074 Uiso 1.00 calc . . . H(39) H 0.2802 0.2177 0.6666 0.0892 Uiso 1.00 calc . . . H(40) H 0.4038 0.2490 0.8271 0.0737 Uiso 1.00 calc . . . H(41) H 0.5686 0.3085 0.8352 0.0817 Uiso 1.00 calc . . . H(42) H 0.6492 0.3148 0.7040 0.0756 Uiso 1.00 calc . . . H(43) H 0.5142 0.2979 0.5468 0.0674 Uiso 1.00 calc . . . H(44) H 0.1092 0.3591 0.1978 0.0759 Uiso 1.00 calc . . . H(45) H -0.0074 0.4233 0.0875 0.1050 Uiso 1.00 calc . . . H(46) H -0.0094 0.5050 0.1367 0.1244 Uiso 1.00 calc . . . H(47) H 0.0379 0.5229 0.2969 0.1176 Uiso 1.00 calc . . . H(48) H 0.1842 0.4684 0.4312 0.1032 Uiso 1.00 calc . . . H(49) H 0.4466 0.3996 0.4723 0.1065 Uiso 1.00 calc . . . H(50) H 0.5666 0.4459 0.6210 0.0711 Uiso 1.00 calc . . . H(51) H 0.5184 0.4449 0.7605 0.0995 Uiso 1.00 calc . . . H(52) H 0.3172 0.4189 0.7552 0.0924 Uiso 1.00 calc . . . H(53) H 0.1785 0.3689 0.6181 0.1179 Uiso 1.00 calc . . . H(54) H 0.1542 0.1787 0.5099 0.0779 Uiso 1.00 calc . . . H(55) H 0.1249 0.2371 0.5170 0.0779 Uiso 1.00 calc . . . H(56) H 0.0753 0.3053 0.5000 0.0780 Uiso 1.00 calc . . . H(57) H 0.0126 0.3584 0.4642 0.0780 Uiso 1.00 calc . . . H(58) H 0.0800 0.1319 0.3659 0.0875 Uiso 1.00 calc . . . H(59) H -0.0585 0.1166 0.1973 0.1167 Uiso 1.00 calc . . . H(60) H -0.1767 0.1853 0.1166 0.1215 Uiso 1.00 calc . . . H(61) H -0.2641 0.2615 0.1092 0.1448 Uiso 1.00 calc . . . H(62) H -0.2838 0.3491 0.1608 0.1256 Uiso 1.00 calc . . . H(63) H -0.1101 0.3753 0.3200 0.1420 Uiso 1.00 calc . . . H(64) H 0.5448 0.3959 -0.0401 0.0737 Uiso 1.00 calc . . . H(65) H 0.5852 0.5083 0.1515 0.0773 Uiso 1.00 calc . . . H(66) H 0.3198 0.3172 0.0364 0.0861 Uiso 1.00 calc . . . H(67) H 0.4091 0.3112 -0.0279 0.0861 Uiso 1.00 calc . . . H(68) H 0.4562 0.2954 0.0823 0.0861 Uiso 1.00 calc . . . H(69) H 0.7231 0.4666 0.0011 0.1033 Uiso 1.00 calc . . . H(70) H 0.6022 0.4878 -0.0768 0.1033 Uiso 1.00 calc . . . H(71) H 0.6648 0.5189 0.0189 0.1033 Uiso 1.00 calc . . . H(72) H 0.5823 0.4695 0.3283 0.1347 Uiso 1.00 calc . . . H(73) H 0.4545 0.4978 0.2797 0.1347 Uiso 1.00 calc . . . H(74) H 0.4547 0.4418 0.3191 0.1347 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 Pt(1) 0.0509(8) 0.0440(8) 0.0519(7) 0.0053(7) 0.0122(6) -0.0043(7) Pt(2) 0.0466(7) 0.0376(6) 0.0409(6) -0.0009(7) 0.0117(5) 0.0031(7) P(1) 0.056(5) 0.032(4) 0.054(4) -0.004(4) 0.012(3) 0.009(3) P(2) 0.048(5) 0.045(5) 0.054(5) 0.009(3) 0.017(4) 0.000(4) P(3) 0.090(8) 0.073(7) 0.092(7) 0.006(6) 0.009(6) 0.021(6) P(4) 0.12(1) 0.18(2) 0.093(9) 0.01(1) 0.013(8) 0.053(10) C(64) 0.24(5) 0.04(2) 0.07(2) -0.04(3) 0.06(3) -0.02(2) #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt(1) Pt(2) 2.61(4) . . yes Pt(1) C(1) 1.97(6) . . yes Pt(1) C(11) 1.83(3) . . yes Pt(1) C(21) 1.99(3) . . yes Pt(2) P(1) 2.24(4) . . yes Pt(2) P(2) 2.39(4) . . yes Pt(2) C(31) 2.03(5) . . yes P(1) C(41) 1.81(6) . . yes P(1) C(47) 1.90(3) . . yes P(1) C(65) 1.79(4) . . yes P(2) C(53) 1.92(5) . . yes P(2) C(59) 1.92(4) . . yes P(2) C(66) 1.92(4) . . yes P(3) F(3) 1.57(3) . . yes P(3) F(5) 1.52(3) . . yes P(3) F(1) 1.58(6) . . yes P(3) F(4) 1.48(6) . . yes P(3) F(2) 1.54(3) . . yes P(3) F(6) 1.49(3) . . yes P(4) F(7) 1.52(5) . . yes P(4) F(8) 1.57(8) . . yes P(4) F(9) 1.58(5) . . yes P(4) F(10) 1.59(4) . . yes P(4) F(11) 1.69(7) . . yes P(4) F(12) 1.63(6) . . yes N(1) C(1) 1.08(7) . . yes N(1) C(2) 1.43(6) . . yes N(2) C(11) 1.22(3) . . yes N(2) C(12) 1.38(4) . . yes N(3) C(21) 1.13(4) . . yes N(3) C(22) 1.46(4) . . yes N(4) C(31) 1.17(5) . . yes N(4) C(32) 1.32(5) . . yes C(2) C(3) 1.32(5) . . yes C(2) C(7) 1.42(6) . . yes C(3) C(4) 1.39(7) . . yes C(3) C(8) 1.45(7) . . yes C(4) C(5) 1.47(7) . . yes C(4) H(1) 1.027 . . no C(5) C(6) 1.27(8) . . yes C(5) C(9) 1.61(8) . . yes C(6) C(7) 1.35(8) . . yes C(6) H(2) 0.876 . . no C(7) C(10) 1.52(6) . . yes C(8) H(3) 1.028 . . no C(8) H(4) 0.950 . . no C(8) H(5) 1.021 . . no C(9) H(6) 1.007 . . no C(9) H(7) 0.964 . . no C(9) H(8) 0.849 . . no C(10) H(9) 0.939 . . no C(10) H(10) 0.910 . . no C(10) H(11) 1.043 . . no C(12) C(13) 1.51(6) . . yes C(12) C(17) 1.43(8) . . yes C(13) C(14) 1.33(5) . . yes C(13) C(18) 1.54(8) . . yes C(14) C(15) 1.47(8) . . yes C(14) H(12) 1.036 . . no C(15) C(16) 1.29(7) . . yes C(15) C(19) 1.59(5) . . yes C(16) C(17) 1.40(5) . . yes C(16) H(13) 0.992 . . no C(17) C(20) 1.40(8) . . yes C(18) H(14) 0.963 . . no C(18) H(15) 1.042 . . no C(18) H(16) 0.959 . . no C(19) H(17) 0.973 . . no C(19) H(18) 1.006 . . no C(19) H(19) 0.901 . . no C(20) H(20) 0.957 . . no C(20) H(21) 0.991 . . no C(20) H(22) 0.957 . . no C(22) C(23) 1.37(6) . . yes C(22) C(27) 1.37(7) . . yes C(23) C(24) 1.38(4) . . yes C(23) C(28) 1.54(8) . . yes C(24) C(25) 1.30(8) . . yes C(24) H(23) 0.964 . . no C(25) C(26) 1.28(6) . . yes C(25) C(29) 1.63(4) . . yes C(26) C(27) 1.48(3) . . yes C(26) H(24) 1.033 . . no C(27) C(30) 1.49(6) . . yes C(28) H(25) 0.960 . . no C(28) H(26) 0.943 . . no C(28) H(27) 0.976 . . no C(29) H(28) 0.946 . . no C(29) H(29) 1.002 . . no C(29) H(30) 0.966 . . no C(30) H(31) 1.028 . . no C(30) H(32) 0.987 . . no C(30) H(33) 0.953 . . no C(32) C(33) 1.44(5) . . yes C(32) C(37) 1.45(7) . . yes C(33) C(34) 1.47(6) . . yes C(33) C(38) 1.53(7) . . yes C(34) C(35) 1.24(7) . . yes C(34) H(64) 0.961 . . no C(35) C(36) 1.35(5) . . yes C(35) C(39) 1.51(7) . . yes C(36) C(37) 1.43(7) . . yes C(36) H(65) 1.075 . . no C(37) C(40) 1.44(7) . . yes C(38) H(66) 0.999 . . no C(38) H(67) 0.907 . . no C(38) H(68) 0.922 . . no C(39) H(69) 0.926 . . no C(39) H(70) 1.009 . . no C(39) H(71) 1.042 . . no C(40) H(72) 0.923 . . no C(40) H(73) 1.044 . . no C(40) H(74) 0.935 . . no C(41) C(42) 1.45(5) . . yes C(41) C(46) 1.35(5) . . yes C(42) C(43) 1.46(7) . . yes C(42) H(34) 1.000 . . no C(43) C(44) 1.34(5) . . yes C(43) H(35) 0.973 . . no C(44) C(45) 1.28(6) . . yes C(44) H(36) 0.921 . . no C(45) C(46) 1.44(8) . . yes C(45) H(37) 0.965 . . no C(46) H(38) 1.012 . . no C(47) C(48) 1.33(5) . . yes C(47) C(52) 1.44(6) . . yes C(48) C(49) 1.35(5) . . yes C(48) H(39) 0.964 . . no C(49) C(50) 1.40(6) . . yes C(49) H(40) 0.985 . . no C(50) C(51) 1.35(5) . . yes C(50) H(41) 0.990 . . no C(51) C(52) 1.32(4) . . yes C(51) H(42) 0.991 . . no C(52) H(43) 0.980 . . no C(53) C(54) 1.37(4) . . yes C(53) C(58) 1.45(7) . . yes C(54) C(55) 1.39(6) . . yes C(54) H(44) 0.962 . . no C(55) C(56) 1.25(8) . . yes C(55) H(45) 0.966 . . no C(56) C(57) 1.29(6) . . yes C(56) H(46) 1.040 . . no C(57) C(58) 1.49(6) . . yes C(57) H(47) 1.043 . . no C(58) H(48) 1.005 . . no C(59) C(60) 1.42(6) . . yes C(59) C(64) 1.34(6) . . yes C(60) C(61) 1.40(5) . . yes C(60) H(49) 0.997 . . no C(61) C(62) 1.26(6) . . yes C(61) H(50) 1.012 . . no C(62) C(63) 1.38(6) . . yes C(62) H(51) 1.048 . . no C(63) C(64) 1.42(6) . . yes C(63) H(52) 0.991 . . no C(64) H(53) 0.962 . . no C(65) C(67) 1.64(4) . . yes C(65) H(54) 0.924 . . no C(65) H(55) 1.014 . . no C(66) C(74) 1.47(5) . . yes C(66) H(56) 0.926 . . no C(66) H(57) 1.041 . . no C(67) C(68) 1.37(7) . . yes C(67) C(75) 1.44(6) . . yes C(68) C(69) 1.46(5) . . yes C(68) H(58) 0.932 . . no C(69) C(70) 1.31(7) . . yes C(69) H(59) 0.901 . . no C(70) C(76) 1.35(8) . . yes C(70) H(60) 0.983 . . no C(71) C(72) 1.39(9) . . yes C(71) C(76) 1.32(7) . . yes C(71) H(61) 0.980 . . no C(72) C(73) 1.57(6) . . yes C(72) H(62) 1.010 . . no C(73) C(74) 1.38(7) . . yes C(73) H(63) 1.028 . . no C(74) C(75) 1.46(7) . . yes C(75) C(76) 1.52(4) . . yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Pt(2) Pt(1) C(1) 176(1) . 1_555 1_555 yes Pt(2) Pt(1) C(11) 84(1) . 1_555 1_555 yes Pt(2) Pt(1) C(21) 84(1) . 1_555 1_555 yes C(1) Pt(1) C(11) 93(1) . 1_555 1_555 yes C(1) Pt(1) C(21) 97(1) . 1_555 1_555 yes C(11) Pt(1) C(21) 167(2) . 1_555 1_555 yes Pt(1) Pt(2) P(1) 94(1) . 1_555 1_555 yes Pt(1) Pt(2) P(2) 171(1) . 1_555 1_555 yes Pt(1) Pt(2) C(31) 80(1) . 1_555 1_555 yes P(1) Pt(2) P(2) 93.2(10) . 1_555 1_555 yes P(1) Pt(2) C(31) 168.7(8) . 1_555 1_555 yes P(2) Pt(2) C(31) 92(1) . 1_555 1_555 yes Pt(2) P(1) C(41) 116(1) . 1_555 1_555 yes Pt(2) P(1) C(47) 110(2) . 1_555 1_555 yes Pt(2) P(1) C(65) 117(1) . 1_555 1_555 yes C(41) P(1) C(47) 103(1) . 1_555 1_555 yes C(41) P(1) C(65) 103(2) . 1_555 1_555 yes C(47) P(1) C(65) 102(1) . 1_555 1_555 yes Pt(2) P(2) C(53) 113(1) . 1_555 1_555 yes Pt(2) P(2) C(59) 117(1) . 1_555 1_555 yes Pt(2) P(2) C(66) 116(2) . 1_555 1_555 yes C(53) P(2) C(59) 102(2) . 1_555 1_555 yes C(53) P(2) C(66) 103(1) . 1_555 1_555 yes C(59) P(2) C(66) 101(1) . 1_555 1_555 yes F(3) P(3) F(5) 88(1) . 1_555 1_555 yes F(3) P(3) F(1) 86(2) . 1_555 1_555 yes F(3) P(3) F(4) 90(2) . 1_555 1_555 yes F(3) P(3) F(2) 88(1) . 1_555 1_555 yes F(3) P(3) F(6) 176(3) . 1_555 1_555 yes F(5) P(3) F(1) 88(2) . 1_555 1_555 yes F(5) P(3) F(4) 92(2) . 1_555 1_555 yes F(5) P(3) F(2) 175(3) . 1_555 1_555 yes F(5) P(3) F(6) 91(2) . 1_555 1_555 yes F(1) P(3) F(4) 176(2) . 1_555 1_555 yes F(1) P(3) F(2) 87(2) . 1_555 1_555 yes F(1) P(3) F(6) 89(2) . 1_555 1_555 yes F(4) P(3) F(2) 91(3) . 1_555 1_555 yes F(4) P(3) F(6) 93(2) . 1_555 1_555 yes F(2) P(3) F(6) 91(1) . 1_555 1_555 yes F(7) P(4) F(8) 91(3) . 1_555 1_555 yes F(7) P(4) F(9) 91(2) . 1_555 1_555 yes F(7) P(4) F(10) 175(4) . 1_555 1_555 yes F(7) P(4) F(11) 98(2) . 1_555 1_555 yes F(7) P(4) F(12) 100(3) . 1_555 1_555 yes F(8) P(4) F(9) 79(3) . 1_555 1_555 yes F(8) P(4) F(10) 84(2) . 1_555 1_555 yes F(8) P(4) F(11) 165(3) . 1_555 1_555 yes F(8) P(4) F(12) 94(3) . 1_555 1_555 yes F(9) P(4) F(10) 89(2) . 1_555 1_555 yes F(9) P(4) F(11) 90(3) . 1_555 1_555 yes F(9) P(4) F(12) 167(2) . 1_555 1_555 yes F(10) P(4) F(11) 85(2) . 1_555 1_555 yes F(10) P(4) F(12) 78(2) . 1_555 1_555 yes F(11) P(4) F(12) 92(2) . 1_555 1_555 yes C(1) N(1) C(2) 166(4) . 1_555 1_555 yes C(11) N(2) C(12) 167(4) . 1_555 1_555 yes C(21) N(3) C(22) 171(3) . 1_555 1_555 yes C(31) N(4) C(32) 172(4) . 1_555 1_555 yes Pt(1) C(1) N(1) 165(4) . 1_555 1_555 yes N(1) C(2) C(3) 124(4) . 1_555 1_555 yes N(1) C(2) C(7) 112(3) . 1_555 1_555 yes C(3) C(2) C(7) 122(4) . 1_555 1_555 yes C(2) C(3) C(4) 120(4) . 1_555 1_555 yes C(2) C(3) C(8) 123(4) . 1_555 1_555 yes C(4) C(3) C(8) 115(3) . 1_555 1_555 yes C(3) C(4) C(5) 115(4) . 1_555 1_555 yes C(3) C(4) H(1) 122.0 . 1_555 1_555 no C(5) C(4) H(1) 122.7 . 1_555 1_555 no C(4) C(5) C(6) 120(5) . 1_555 1_555 yes C(4) C(5) C(9) 109(4) . 1_555 1_555 yes C(6) C(5) C(9) 129(5) . 1_555 1_555 yes C(5) C(6) C(7) 124(5) . 1_555 1_555 yes C(5) C(6) H(2) 108.0 . 1_555 1_555 no C(7) C(6) H(2) 126.8 . 1_555 1_555 no C(2) C(7) C(6) 115(3) . 1_555 1_555 yes C(2) C(7) C(10) 119(4) . 1_555 1_555 yes C(6) C(7) C(10) 119(4) . 1_555 1_555 yes C(3) C(8) H(3) 114.1 . 1_555 1_555 no C(3) C(8) H(4) 119.0 . 1_555 1_555 no C(3) C(8) H(5) 115.7 . 1_555 1_555 no H(3) C(8) H(4) 103.2 . 1_555 1_555 no H(3) C(8) H(5) 98.4 . 1_555 1_555 no H(4) C(8) H(5) 103.7 . 1_555 1_555 no C(5) C(9) H(6) 105.1 . 1_555 1_555 no C(5) C(9) H(7) 107.8 . 1_555 1_555 no C(5) C(9) H(8) 108.8 . 1_555 1_555 no H(6) C(9) H(7) 103.8 . 1_555 1_555 no H(6) C(9) H(8) 113.1 . 1_555 1_555 no H(7) C(9) H(8) 117.5 . 1_555 1_555 no C(7) C(10) H(9) 113.7 . 1_555 1_555 no C(7) C(10) H(10) 112.6 . 1_555 1_555 no C(7) C(10) H(11) 107.5 . 1_555 1_555 no H(9) C(10) H(10) 114.0 . 1_555 1_555 no H(9) C(10) H(11) 102.9 . 1_555 1_555 no H(10) C(10) H(11) 104.9 . 1_555 1_555 no Pt(1) C(11) N(2) 175(2) . 1_555 1_555 yes N(2) C(12) C(13) 123(4) . 1_555 1_555 yes N(2) C(12) C(17) 120(3) . 1_555 1_555 yes C(13) C(12) C(17) 115(3) . 1_555 1_555 yes C(12) C(13) C(14) 124(4) . 1_555 1_555 yes C(12) C(13) C(18) 111(3) . 1_555 1_555 yes C(14) C(13) C(18) 122(4) . 1_555 1_555 yes C(13) C(14) C(15) 112(4) . 1_555 1_555 yes C(13) C(14) H(12) 118.2 . 1_555 1_555 no C(15) C(14) H(12) 129.5 . 1_555 1_555 no C(14) C(15) C(16) 124(4) . 1_555 1_555 yes C(14) C(15) C(19) 107(3) . 1_555 1_555 yes C(16) C(15) C(19) 124(4) . 1_555 1_555 yes C(15) C(16) C(17) 122(5) . 1_555 1_555 yes C(15) C(16) H(13) 117.4 . 1_555 1_555 no C(17) C(16) H(13) 119.7 . 1_555 1_555 no C(12) C(17) C(16) 117(4) . 1_555 1_555 yes C(12) C(17) C(20) 122(3) . 1_555 1_555 yes C(16) C(17) C(20) 119(5) . 1_555 1_555 yes C(13) C(18) H(14) 116.1 . 1_555 1_555 no C(13) C(18) H(15) 111.9 . 1_555 1_555 no C(13) C(18) H(16) 116.3 . 1_555 1_555 no H(14) C(18) H(15) 101.3 . 1_555 1_555 no H(14) C(18) H(16) 107.6 . 1_555 1_555 no H(15) C(18) H(16) 101.6 . 1_555 1_555 no C(15) C(19) H(17) 112.4 . 1_555 1_555 no C(15) C(19) H(18) 106.8 . 1_555 1_555 no C(15) C(19) H(19) 113.3 . 1_555 1_555 no H(17) C(19) H(18) 103.2 . 1_555 1_555 no H(17) C(19) H(19) 111.7 . 1_555 1_555 no H(18) C(19) H(19) 108.7 . 1_555 1_555 no C(17) C(20) H(20) 112.1 . 1_555 1_555 no C(17) C(20) H(21) 111.1 . 1_555 1_555 no C(17) C(20) H(22) 113.7 . 1_555 1_555 no H(20) C(20) H(21) 105.6 . 1_555 1_555 no H(20) C(20) H(22) 108.3 . 1_555 1_555 no H(21) C(20) H(22) 105.5 . 1_555 1_555 no Pt(1) C(21) N(3) 175(4) . 1_555 1_555 yes N(3) C(22) C(23) 121(4) . 1_555 1_555 yes N(3) C(22) C(27) 111(3) . 1_555 1_555 yes C(23) C(22) C(27) 127(3) . 1_555 1_555 yes C(22) C(23) C(24) 115(4) . 1_555 1_555 yes C(22) C(23) C(28) 117(2) . 1_555 1_555 yes C(24) C(23) C(28) 126(3) . 1_555 1_555 yes C(23) C(24) C(25) 119(4) . 1_555 1_555 yes C(23) C(24) H(23) 122.6 . 1_555 1_555 no C(25) C(24) H(23) 117.7 . 1_555 1_555 no C(24) C(25) C(26) 126(3) . 1_555 1_555 yes C(24) C(25) C(29) 122(3) . 1_555 1_555 yes C(26) C(25) C(29) 111(4) . 1_555 1_555 yes C(25) C(26) C(27) 119(4) . 1_555 1_555 yes C(25) C(26) H(24) 120.7 . 1_555 1_555 no C(27) C(26) H(24) 119.2 . 1_555 1_555 no C(22) C(27) C(26) 111(3) . 1_555 1_555 yes C(22) C(27) C(30) 123(2) . 1_555 1_555 yes C(26) C(27) C(30) 124(3) . 1_555 1_555 yes C(23) C(28) H(25) 111.1 . 1_555 1_555 no C(23) C(28) H(26) 112.3 . 1_555 1_555 no C(23) C(28) H(27) 109.5 . 1_555 1_555 no H(25) C(28) H(26) 109.3 . 1_555 1_555 no H(25) C(28) H(27) 106.5 . 1_555 1_555 no H(26) C(28) H(27) 107.9 . 1_555 1_555 no C(25) C(29) H(28) 112.7 . 1_555 1_555 no C(25) C(29) H(29) 112.1 . 1_555 1_555 no C(25) C(29) H(30) 113.3 . 1_555 1_555 no H(28) C(29) H(29) 105.6 . 1_555 1_555 no H(28) C(29) H(30) 108.5 . 1_555 1_555 no H(29) C(29) H(30) 104.1 . 1_555 1_555 no C(27) C(30) H(31) 114.3 . 1_555 1_555 no C(27) C(30) H(32) 114.5 . 1_555 1_555 no C(27) C(30) H(33) 116.4 . 1_555 1_555 no H(31) C(30) H(32) 100.7 . 1_555 1_555 no H(31) C(30) H(33) 103.1 . 1_555 1_555 no H(32) C(30) H(33) 106.2 . 1_555 1_555 no Pt(2) C(31) N(4) 173(2) . 1_555 1_555 yes N(4) C(32) C(33) 123(4) . 1_555 1_555 yes N(4) C(32) C(37) 116(3) . 1_555 1_555 yes C(33) C(32) C(37) 119(3) . 1_555 1_555 yes C(32) C(33) C(34) 114(3) . 1_555 1_555 yes C(32) C(33) C(38) 116(3) . 1_555 1_555 yes C(34) C(33) C(38) 127(3) . 1_555 1_555 yes C(33) C(34) C(35) 125(3) . 1_555 1_555 yes C(33) C(34) H(64) 119.1 . 1_555 1_555 no C(35) C(34) H(64) 115.6 . 1_555 1_555 no C(34) C(35) C(36) 119(4) . 1_555 1_555 yes C(34) C(35) C(39) 118(3) . 1_555 1_555 yes C(36) C(35) C(39) 119(4) . 1_555 1_555 yes C(35) C(36) C(37) 125(4) . 1_555 1_555 yes C(35) C(36) H(65) 116.2 . 1_555 1_555 no C(37) C(36) H(65) 118.4 . 1_555 1_555 no C(32) C(37) C(36) 114(4) . 1_555 1_555 yes C(32) C(37) C(40) 123(4) . 1_555 1_555 yes C(36) C(37) C(40) 120(4) . 1_555 1_555 yes C(33) C(38) H(66) 104.3 . 1_555 1_555 no C(33) C(38) H(67) 110.3 . 1_555 1_555 no C(33) C(38) H(68) 109.0 . 1_555 1_555 no H(66) C(38) H(67) 108.9 . 1_555 1_555 no H(66) C(38) H(68) 107.6 . 1_555 1_555 no H(67) C(38) H(68) 116.0 . 1_555 1_555 no C(35) C(39) H(69) 117.8 . 1_555 1_555 no C(35) C(39) H(70) 113.8 . 1_555 1_555 no C(35) C(39) H(71) 114.4 . 1_555 1_555 no H(69) C(39) H(70) 106.5 . 1_555 1_555 no H(69) C(39) H(71) 103.9 . 1_555 1_555 no H(70) C(39) H(71) 98.3 . 1_555 1_555 no C(37) C(40) H(72) 115.0 . 1_555 1_555 no C(37) C(40) H(73) 108.8 . 1_555 1_555 no C(37) C(40) H(74) 111.7 . 1_555 1_555 no H(72) C(40) H(73) 104.0 . 1_555 1_555 no H(72) C(40) H(74) 113.2 . 1_555 1_555 no H(73) C(40) H(74) 103.1 . 1_555 1_555 no P(1) C(41) C(42) 116(2) . 1_555 1_555 yes P(1) C(41) C(46) 121(3) . 1_555 1_555 yes C(42) C(41) C(46) 121(4) . 1_555 1_555 yes C(41) C(42) C(43) 112(2) . 1_555 1_555 yes C(41) C(42) H(34) 122.1 . 1_555 1_555 no C(43) C(42) H(34) 124.4 . 1_555 1_555 no C(42) C(43) C(44) 119(3) . 1_555 1_555 yes C(42) C(43) H(35) 114.9 . 1_555 1_555 no C(44) C(43) H(35) 125.7 . 1_555 1_555 no C(43) C(44) C(45) 129(5) . 1_555 1_555 yes C(43) C(44) H(36) 115.5 . 1_555 1_555 no C(45) C(44) H(36) 114.9 . 1_555 1_555 no C(44) C(45) C(46) 114(3) . 1_555 1_555 yes C(44) C(45) H(37) 127.4 . 1_555 1_555 no C(46) C(45) H(37) 118.3 . 1_555 1_555 no C(41) C(46) C(45) 122(4) . 1_555 1_555 yes C(41) C(46) H(38) 115.1 . 1_555 1_555 no C(45) C(46) H(38) 122.9 . 1_555 1_555 no P(1) C(47) C(48) 123(3) . 1_555 1_555 yes P(1) C(47) C(52) 114(2) . 1_555 1_555 yes C(48) C(47) C(52) 122(2) . 1_555 1_555 yes C(47) C(48) C(49) 119(3) . 1_555 1_555 yes C(47) C(48) H(39) 117.8 . 1_555 1_555 no C(49) C(48) H(39) 122.4 . 1_555 1_555 no C(48) C(49) C(50) 119(3) . 1_555 1_555 yes C(48) C(49) H(40) 124.3 . 1_555 1_555 no C(50) C(49) H(40) 115.9 . 1_555 1_555 no C(49) C(50) C(51) 119(3) . 1_555 1_555 yes C(49) C(50) H(41) 122.1 . 1_555 1_555 no C(51) C(50) H(41) 117.9 . 1_555 1_555 no C(50) C(51) C(52) 122(3) . 1_555 1_555 yes C(50) C(51) H(42) 118.9 . 1_555 1_555 no C(52) C(51) H(42) 118.9 . 1_555 1_555 no C(47) C(52) C(51) 116(3) . 1_555 1_555 yes C(47) C(52) H(43) 122.6 . 1_555 1_555 no C(51) C(52) H(43) 121.1 . 1_555 1_555 no P(2) C(53) C(54) 119(3) . 1_555 1_555 yes P(2) C(53) C(58) 116(2) . 1_555 1_555 yes C(54) C(53) C(58) 124(3) . 1_555 1_555 yes C(53) C(54) C(55) 120(4) . 1_555 1_555 yes C(53) C(54) H(44) 121.8 . 1_555 1_555 no C(55) C(54) H(44) 117.1 . 1_555 1_555 no C(54) C(55) C(56) 119(3) . 1_555 1_555 yes C(54) C(55) H(45) 123.8 . 1_555 1_555 no C(56) C(55) H(45) 116.6 . 1_555 1_555 no C(55) C(56) C(57) 121(5) . 1_555 1_555 yes C(55) C(56) H(46) 120.8 . 1_555 1_555 no C(57) C(56) H(46) 117.2 . 1_555 1_555 no C(56) C(57) C(58) 128(5) . 1_555 1_555 yes C(56) C(57) H(47) 115.9 . 1_555 1_555 no C(58) C(57) H(47) 115.5 . 1_555 1_555 no C(53) C(58) C(57) 104(3) . 1_555 1_555 yes C(53) C(58) H(48) 130.9 . 1_555 1_555 no C(57) C(58) H(48) 124.5 . 1_555 1_555 no P(2) C(59) C(60) 111(2) . 1_555 1_555 yes P(2) C(59) C(64) 121(3) . 1_555 1_555 yes C(60) C(59) C(64) 125(3) . 1_555 1_555 yes C(59) C(60) C(61) 113(3) . 1_555 1_555 yes C(59) C(60) H(49) 124.9 . 1_555 1_555 no C(61) C(60) H(49) 121.7 . 1_555 1_555 no C(60) C(61) C(62) 125(4) . 1_555 1_555 yes C(60) C(61) H(50) 120.4 . 1_555 1_555 no C(62) C(61) H(50) 113.8 . 1_555 1_555 no C(61) C(62) C(63) 118(3) . 1_555 1_555 yes C(61) C(62) H(51) 121.2 . 1_555 1_555 no C(63) C(62) H(51) 120.5 . 1_555 1_555 no C(62) C(63) C(64) 122(4) . 1_555 1_555 yes C(62) C(63) H(52) 113.0 . 1_555 1_555 no C(64) C(63) H(52) 124.1 . 1_555 1_555 no C(59) C(64) C(63) 113(4) . 1_555 1_555 yes C(59) C(64) H(53) 127.0 . 1_555 1_555 no C(63) C(64) H(53) 119.2 . 1_555 1_555 no P(1) C(65) C(67) 112(2) . 1_555 1_555 yes P(1) C(65) H(54) 110.5 . 1_555 1_555 no P(1) C(65) H(55) 108.5 . 1_555 1_555 no C(67) C(65) H(54) 109.8 . 1_555 1_555 no C(67) C(65) H(55) 108.9 . 1_555 1_555 no H(54) C(65) H(55) 106.3 . 1_555 1_555 no P(2) C(66) C(74) 106(2) . 1_555 1_555 yes P(2) C(66) H(56) 111.3 . 1_555 1_555 no P(2) C(66) H(57) 107.9 . 1_555 1_555 no C(74) C(66) H(56) 115.4 . 1_555 1_555 no C(74) C(66) H(57) 111.3 . 1_555 1_555 no H(56) C(66) H(57) 104.0 . 1_555 1_555 no C(65) C(67) C(68) 113(3) . 1_555 1_555 yes C(65) C(67) C(75) 124(3) . 1_555 1_555 yes C(68) C(67) C(75) 121(2) . 1_555 1_555 yes C(67) C(68) C(69) 122(4) . 1_555 1_555 yes C(67) C(68) H(58) 115.9 . 1_555 1_555 no C(69) C(68) H(58) 121.8 . 1_555 1_555 no C(68) C(69) C(70) 113(4) . 1_555 1_555 yes C(68) C(69) H(59) 123.6 . 1_555 1_555 no C(70) C(69) H(59) 121.9 . 1_555 1_555 no C(69) C(70) C(76) 130(3) . 1_555 1_555 yes C(69) C(70) H(60) 121.0 . 1_555 1_555 no C(76) C(70) H(60) 108.7 . 1_555 1_555 no C(72) C(71) C(76) 129(3) . 1_555 1_555 yes C(72) C(71) H(61) 115.0 . 1_555 1_555 no C(76) C(71) H(61) 113.3 . 1_555 1_555 no C(71) C(72) C(73) 111(4) . 1_555 1_555 yes C(71) C(72) H(62) 126.5 . 1_555 1_555 no C(73) C(72) H(62) 122.4 . 1_555 1_555 no C(72) C(73) C(74) 123(5) . 1_555 1_555 yes C(72) C(73) H(63) 116.7 . 1_555 1_555 no C(74) C(73) H(63) 119.7 . 1_555 1_555 no C(66) C(74) C(73) 111(4) . 1_555 1_555 yes C(66) C(74) C(75) 129(3) . 1_555 1_555 yes C(73) C(74) C(75) 118(3) . 1_555 1_555 yes C(67) C(75) C(74) 126(2) . 1_555 1_555 yes C(67) C(75) C(76) 114(3) . 1_555 1_555 yes C(74) C(75) C(76) 118(3) . 1_555 1_555 yes C(70) C(76) C(71) 125(3) . 1_555 1_555 yes C(70) C(76) C(75) 116(3) . 1_555 1_555 yes C(71) C(76) C(75) 118(4) . 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Pt(1) Pt(2) P(1) C(41) 3(1) 1_555 1_555 1_555 1_555 yes Pt(1) Pt(2) P(1) C(47) 121(1) 1_555 1_555 1_555 1_555 yes Pt(1) Pt(2) P(1) C(65) -120(2) 1_555 1_555 1_555 1_555 yes Pt(1) Pt(2) P(2) C(53) -7(9) 1_555 1_555 1_555 1_555 yes Pt(1) Pt(2) P(2) C(59) -127(8) 1_555 1_555 1_555 1_555 yes Pt(1) Pt(2) P(2) C(66) 111(9) 1_555 1_555 1_555 1_555 yes Pt(1) Pt(2) C(31) N(4) -74(33) 1_555 1_555 1_555 1_555 yes Pt(1) C(1) N(1) C(2) 175(8) 1_555 1_555 1_555 1_555 yes Pt(1) C(11) N(2) C(12) 56(69) 1_555 1_555 1_555 1_555 yes Pt(1) C(21) N(3) C(22) -104(43) 1_555 1_555 1_555 1_555 yes Pt(2) Pt(1) C(1) N(1) -153(25) 1_555 1_555 1_555 1_555 yes Pt(2) Pt(1) C(11) N(2) 134(56) 1_555 1_555 1_555 1_555 yes Pt(2) Pt(1) C(21) N(3) 158(42) 1_555 1_555 1_555 1_555 yes Pt(2) P(1) C(41) C(42) -52(3) 1_555 1_555 1_555 1_555 yes Pt(2) P(1) C(41) C(46) 124(3) 1_555 1_555 1_555 1_555 yes Pt(2) P(1) C(47) C(48) 150(3) 1_555 1_555 1_555 1_555 yes Pt(2) P(1) C(47) C(52) -31(3) 1_555 1_555 1_555 1_555 yes Pt(2) P(1) C(65) C(67) 38(4) 1_555 1_555 1_555 1_555 yes Pt(2) P(2) C(53) C(54) 39(3) 1_555 1_555 1_555 1_555 yes Pt(2) P(2) C(53) C(58) -143(2) 1_555 1_555 1_555 1_555 yes Pt(2) P(2) C(59) C(60) 47(4) 1_555 1_555 1_555 1_555 yes Pt(2) P(2) C(59) C(64) -121(3) 1_555 1_555 1_555 1_555 yes Pt(2) P(2) C(66) C(74) -56(3) 1_555 1_555 1_555 1_555 yes Pt(2) C(31) N(4) C(32) 83(37) 1_555 1_555 1_555 1_555 yes P(1) Pt(2) Pt(1) C(1) 155(32) 1_555 1_555 1_555 1_555 yes P(1) Pt(2) Pt(1) C(11) 103(1) 1_555 1_555 1_555 1_555 yes P(1) Pt(2) Pt(1) C(21) -82(1) 1_555 1_555 1_555 1_555 yes P(1) Pt(2) P(2) C(53) -164(1) 1_555 1_555 1_555 1_555 yes P(1) Pt(2) P(2) C(59) 76(2) 1_555 1_555 1_555 1_555 yes P(1) Pt(2) P(2) C(66) -44(1) 1_555 1_555 1_555 1_555 yes P(1) Pt(2) C(31) N(4) -9(41) 1_555 1_555 1_555 1_555 yes P(1) C(41) C(42) C(43) 179(2) 1_555 1_555 1_555 1_555 yes P(1) C(41) C(46) C(45) 175(3) 1_555 1_555 1_555 1_555 yes P(1) C(47) C(48) C(49) 177(3) 1_555 1_555 1_555 1_555 yes P(1) C(47) C(52) C(51) -172(3) 1_555 1_555 1_555 1_555 yes P(1) C(65) C(67) C(68) 90(4) 1_555 1_555 1_555 1_555 yes P(1) C(65) C(67) C(75) -86(4) 1_555 1_555 1_555 1_555 yes P(2) Pt(2) Pt(1) C(1) 0(37) 1_555 1_555 1_555 1_555 yes P(2) Pt(2) Pt(1) C(11) -53(9) 1_555 1_555 1_555 1_555 yes P(2) Pt(2) Pt(1) C(21) 121(8) 1_555 1_555 1_555 1_555 yes P(2) Pt(2) P(1) C(41) -179(1) 1_555 1_555 1_555 1_555 yes P(2) Pt(2) P(1) C(47) -61(1) 1_555 1_555 1_555 1_555 yes P(2) Pt(2) P(1) C(65) 55(2) 1_555 1_555 1_555 1_555 yes P(2) Pt(2) C(31) N(4) 110(33) 1_555 1_555 1_555 1_555 yes P(2) C(53) C(54) C(55) 172(3) 1_555 1_555 1_555 1_555 yes P(2) C(53) C(58) C(57) -167(2) 1_555 1_555 1_555 1_555 yes P(2) C(59) C(60) C(61) -177(3) 1_555 1_555 1_555 1_555 yes P(2) C(59) C(64) C(63) 176(3) 1_555 1_555 1_555 1_555 yes P(2) C(66) C(74) C(73) -92(4) 1_555 1_555 1_555 1_555 yes P(2) C(66) C(74) C(75) 82(4) 1_555 1_555 1_555 1_555 yes N(1) C(1) Pt(1) C(11) -101(14) 1_555 1_555 1_555 1_555 yes N(1) C(1) Pt(1) C(21) 84(14) 1_555 1_555 1_555 1_555 yes N(1) C(2) C(3) C(4) -178(4) 1_555 1_555 1_555 1_555 yes N(1) C(2) C(3) C(8) 6(6) 1_555 1_555 1_555 1_555 yes N(1) C(2) C(7) C(6) 169(4) 1_555 1_555 1_555 1_555 yes N(1) C(2) C(7) C(10) 15(5) 1_555 1_555 1_555 1_555 yes N(2) C(11) Pt(1) C(1) -42(56) 1_555 1_555 1_555 1_555 yes N(2) C(11) Pt(1) C(21) 107(53) 1_555 1_555 1_555 1_555 yes N(2) C(12) C(13) C(14) 178(4) 1_555 1_555 1_555 1_555 yes N(2) C(12) C(13) C(18) 6(5) 1_555 1_555 1_555 1_555 yes N(2) C(12) C(17) C(16) -179(4) 1_555 1_555 1_555 1_555 yes N(2) C(12) C(17) C(20) 8(6) 1_555 1_555 1_555 1_555 yes N(3) C(21) Pt(1) C(1) -24(42) 1_555 1_555 1_555 1_555 yes N(3) C(21) Pt(1) C(11) -174(38) 1_555 1_555 1_555 1_555 yes N(3) C(22) C(23) C(24) -175(3) 1_555 1_555 1_555 1_555 yes N(3) C(22) C(23) C(28) 7(5) 1_555 1_555 1_555 1_555 yes N(3) C(22) C(27) C(26) 175(3) 1_555 1_555 1_555 1_555 yes N(3) C(22) C(27) C(30) 0(5) 1_555 1_555 1_555 1_555 yes N(4) C(32) C(33) C(34) -173(3) 1_555 1_555 1_555 1_555 yes N(4) C(32) C(33) C(38) -6(4) 1_555 1_555 1_555 1_555 yes N(4) C(32) C(37) C(36) 176(3) 1_555 1_555 1_555 1_555 yes N(4) C(32) C(37) C(40) 9(5) 1_555 1_555 1_555 1_555 yes C(1) Pt(1) Pt(2) C(31) -34(32) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(2) C(3) -23(17) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(2) C(7) 151(14) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) 1(6) 1_555 1_555 1_555 1_555 yes C(2) C(7) C(6) C(5) 16(7) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(7) C(6) -15(6) 1_555 1_555 1_555 1_555 yes C(3) C(2) C(7) C(10) -168(4) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(6) 0(7) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(5) C(9) 179(4) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(2) C(7) 6(6) 1_555 1_555 1_555 1_555 yes C(4) C(5) C(6) C(7) -8(8) 1_555 1_555 1_555 1_555 yes C(5) C(4) C(3) C(8) 176(4) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(10) 169(4) 1_555 1_555 1_555 1_555 yes C(7) C(2) C(3) C(8) -168(4) 1_555 1_555 1_555 1_555 yes C(7) C(6) C(5) C(9) 171(4) 1_555 1_555 1_555 1_555 yes C(11) Pt(1) Pt(2) C(31) -86(1) 1_555 1_555 1_555 1_555 yes C(11) N(2) C(12) C(13) -157(17) 1_555 1_555 1_555 1_555 yes C(11) N(2) C(12) C(17) 27(21) 1_555 1_555 1_555 1_555 yes C(12) C(13) C(14) C(15) 10(6) 1_555 1_555 1_555 1_555 yes C(12) C(17) C(16) C(15) -11(7) 1_555 1_555 1_555 1_555 yes C(13) C(12) C(17) C(16) 4(6) 1_555 1_555 1_555 1_555 yes C(13) C(12) C(17) C(20) -167(4) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(16) -16(6) 1_555 1_555 1_555 1_555 yes C(13) C(14) C(15) C(19) -177(3) 1_555 1_555 1_555 1_555 yes C(14) C(13) C(12) C(17) -5(6) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) C(17) 18(8) 1_555 1_555 1_555 1_555 yes C(15) C(14) C(13) C(18) -178(4) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(20) 161(5) 1_555 1_555 1_555 1_555 yes C(17) C(12) C(13) C(18) -177(3) 1_555 1_555 1_555 1_555 yes C(17) C(16) C(15) C(19) 176(4) 1_555 1_555 1_555 1_555 yes C(21) Pt(1) Pt(2) C(31) 87(1) 1_555 1_555 1_555 1_555 yes C(21) N(3) C(22) C(23) 77(34) 1_555 1_555 1_555 1_555 yes C(21) N(3) C(22) C(27) -97(34) 1_555 1_555 1_555 1_555 yes C(22) C(23) C(24) C(25) 1(5) 1_555 1_555 1_555 1_555 yes C(22) C(27) C(26) C(25) 0(5) 1_555 1_555 1_555 1_555 yes C(23) C(22) C(27) C(26) 0(6) 1_555 1_555 1_555 1_555 yes C(23) C(22) C(27) C(30) -175(3) 1_555 1_555 1_555 1_555 yes C(23) C(24) C(25) C(26) 0(6) 1_555 1_555 1_555 1_555 yes C(23) C(24) C(25) C(29) 178(3) 1_555 1_555 1_555 1_555 yes C(24) C(23) C(22) C(27) -1(6) 1_555 1_555 1_555 1_555 yes C(24) C(25) C(26) C(27) 0(6) 1_555 1_555 1_555 1_555 yes C(25) C(24) C(23) C(28) 177(3) 1_555 1_555 1_555 1_555 yes C(25) C(26) C(27) C(30) 176(3) 1_555 1_555 1_555 1_555 yes C(27) C(22) C(23) C(28) -178(4) 1_555 1_555 1_555 1_555 yes C(27) C(26) C(25) C(29) -179(3) 1_555 1_555 1_555 1_555 yes C(31) Pt(2) P(1) C(41) -59(11) 1_555 1_555 1_555 1_555 yes C(31) Pt(2) P(1) C(47) 58(11) 1_555 1_555 1_555 1_555 yes C(31) Pt(2) P(1) C(65) 175(10) 1_555 1_555 1_555 1_555 yes C(31) Pt(2) P(2) C(53) 25(1) 1_555 1_555 1_555 1_555 yes C(31) Pt(2) P(2) C(59) -94(2) 1_555 1_555 1_555 1_555 yes C(31) Pt(2) P(2) C(66) 145(1) 1_555 1_555 1_555 1_555 yes C(31) N(4) C(32) C(33) 29(20) 1_555 1_555 1_555 1_555 yes C(31) N(4) C(32) C(37) -156(17) 1_555 1_555 1_555 1_555 yes C(32) C(33) C(34) C(35) -13(5) 1_555 1_555 1_555 1_555 yes C(32) C(37) C(36) C(35) 5(5) 1_555 1_555 1_555 1_555 yes C(33) C(32) C(37) C(36) -9(5) 1_555 1_555 1_555 1_555 yes C(33) C(32) C(37) C(40) -176(3) 1_555 1_555 1_555 1_555 yes C(33) C(34) C(35) C(36) 10(5) 1_555 1_555 1_555 1_555 yes C(33) C(34) C(35) C(39) 173(3) 1_555 1_555 1_555 1_555 yes C(34) C(33) C(32) C(37) 12(4) 1_555 1_555 1_555 1_555 yes C(34) C(35) C(36) C(37) -6(5) 1_555 1_555 1_555 1_555 yes C(35) C(34) C(33) C(38) -179(3) 1_555 1_555 1_555 1_555 yes C(35) C(36) C(37) C(40) 173(3) 1_555 1_555 1_555 1_555 yes C(37) C(32) C(33) C(38) 179(3) 1_555 1_555 1_555 1_555 yes C(37) C(36) C(35) C(39) -168(3) 1_555 1_555 1_555 1_555 yes C(41) P(1) C(47) C(48) -82(4) 1_555 1_555 1_555 1_555 yes C(41) P(1) C(47) C(52) 94(3) 1_555 1_555 1_555 1_555 yes C(41) P(1) C(65) C(67) -92(3) 1_555 1_555 1_555 1_555 yes C(41) C(42) C(43) C(44) 3(5) 1_555 1_555 1_555 1_555 yes C(41) C(46) C(45) C(44) 7(7) 1_555 1_555 1_555 1_555 yes C(42) C(41) P(1) C(47) -174(3) 1_555 1_555 1_555 1_555 yes C(42) C(41) P(1) C(65) 79(3) 1_555 1_555 1_555 1_555 yes C(42) C(41) C(46) C(45) -7(7) 1_555 1_555 1_555 1_555 yes C(42) C(43) C(44) C(45) -3(7) 1_555 1_555 1_555 1_555 yes C(43) C(42) C(41) C(46) 2(5) 1_555 1_555 1_555 1_555 yes C(43) C(44) C(45) C(46) -1(7) 1_555 1_555 1_555 1_555 yes C(46) C(41) P(1) C(47) 2(4) 1_555 1_555 1_555 1_555 yes C(46) C(41) P(1) C(65) -103(3) 1_555 1_555 1_555 1_555 yes C(47) P(1) C(65) C(67) 160(3) 1_555 1_555 1_555 1_555 yes C(47) C(48) C(49) C(50) 0(7) 1_555 1_555 1_555 1_555 yes C(47) C(52) C(51) C(50) -10(7) 1_555 1_555 1_555 1_555 yes C(48) C(47) P(1) C(65) 24(4) 1_555 1_555 1_555 1_555 yes C(48) C(47) C(52) C(51) 5(6) 1_555 1_555 1_555 1_555 yes C(48) C(49) C(50) C(51) -5(7) 1_555 1_555 1_555 1_555 yes C(49) C(48) C(47) C(52) 0(7) 1_555 1_555 1_555 1_555 yes C(49) C(50) C(51) C(52) 11(7) 1_555 1_555 1_555 1_555 yes C(52) C(47) P(1) C(65) -157(3) 1_555 1_555 1_555 1_555 yes C(53) P(2) C(59) C(60) -77(3) 1_555 1_555 1_555 1_555 yes C(53) P(2) C(59) C(64) 113(4) 1_555 1_555 1_555 1_555 yes C(53) P(2) C(66) C(74) 68(3) 1_555 1_555 1_555 1_555 yes C(53) C(54) C(55) C(56) 0(6) 1_555 1_555 1_555 1_555 yes C(53) C(58) C(57) C(56) -12(6) 1_555 1_555 1_555 1_555 yes C(54) C(53) P(2) C(59) 167(2) 1_555 1_555 1_555 1_555 yes C(54) C(53) P(2) C(66) -87(3) 1_555 1_555 1_555 1_555 yes C(54) C(53) C(58) C(57) 8(5) 1_555 1_555 1_555 1_555 yes C(54) C(55) C(56) C(57) -2(7) 1_555 1_555 1_555 1_555 yes C(55) C(54) C(53) C(58) -4(5) 1_555 1_555 1_555 1_555 yes C(55) C(56) C(57) C(58) 10(8) 1_555 1_555 1_555 1_555 yes C(58) C(53) P(2) C(59) -15(3) 1_555 1_555 1_555 1_555 yes C(58) C(53) P(2) C(66) 89(3) 1_555 1_555 1_555 1_555 yes C(59) P(2) C(66) C(74) 174(3) 1_555 1_555 1_555 1_555 yes C(59) C(60) C(61) C(62) 8(7) 1_555 1_555 1_555 1_555 yes C(59) C(64) C(63) C(62) -7(7) 1_555 1_555 1_555 1_555 yes C(60) C(59) P(2) C(66) 175(3) 1_555 1_555 1_555 1_555 yes C(60) C(59) C(64) C(63) 9(7) 1_555 1_555 1_555 1_555 yes C(60) C(61) C(62) C(63) -8(8) 1_555 1_555 1_555 1_555 yes C(61) C(60) C(59) C(64) -9(7) 1_555 1_555 1_555 1_555 yes C(61) C(62) C(63) C(64) 7(8) 1_555 1_555 1_555 1_555 yes C(64) C(59) P(2) C(66) 6(4) 1_555 1_555 1_555 1_555 yes C(65) C(67) C(68) C(69) -177(3) 1_555 1_555 1_555 1_555 yes C(65) C(67) C(75) C(74) -7(6) 1_555 1_555 1_555 1_555 yes C(65) C(67) C(75) C(76) -177(3) 1_555 1_555 1_555 1_555 yes C(66) C(74) C(73) C(72) -176(4) 1_555 1_555 1_555 1_555 yes C(66) C(74) C(75) C(67) 12(6) 1_555 1_555 1_555 1_555 yes C(66) C(74) C(75) C(76) -178(3) 1_555 1_555 1_555 1_555 yes C(67) C(68) C(69) C(70) 0(6) 1_555 1_555 1_555 1_555 yes C(67) C(75) C(74) C(73) -173(4) 1_555 1_555 1_555 1_555 yes C(67) C(75) C(76) C(70) -11(5) 1_555 1_555 1_555 1_555 yes C(67) C(75) C(76) C(71) 167(4) 1_555 1_555 1_555 1_555 yes C(68) C(67) C(75) C(74) 175(3) 1_555 1_555 1_555 1_555 yes C(68) C(67) C(75) C(76) 6(5) 1_555 1_555 1_555 1_555 yes C(68) C(69) C(70) C(76) -5(8) 1_555 1_555 1_555 1_555 yes C(69) C(68) C(67) C(75) 0(6) 1_555 1_555 1_555 1_555 yes C(69) C(70) C(76) C(71) -167(5) 1_555 1_555 1_555 1_555 yes C(69) C(70) C(76) C(75) 12(7) 1_555 1_555 1_555 1_555 yes C(70) C(76) C(71) C(72) -174(5) 1_555 1_555 1_555 1_555 yes C(70) C(76) C(75) C(74) 178(3) 1_555 1_555 1_555 1_555 yes C(71) C(72) C(73) C(74) -4(7) 1_555 1_555 1_555 1_555 yes C(71) C(76) C(75) C(74) -2(5) 1_555 1_555 1_555 1_555 yes C(72) C(71) C(76) C(75) 6(7) 1_555 1_555 1_555 1_555 yes C(72) C(73) C(74) C(75) 7(7) 1_555 1_555 1_555 1_555 yes C(73) C(72) C(71) C(76) -3(8) 1_555 1_555 1_555 1_555 yes C(73) C(74) C(75) C(76) -4(5) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Pt(1) Pt(2) 2.61(4) . . ? F(7) C(61) 3.55(6) . 2_647 ? F(7) C(26) 3.56(8) . 2_647 ? F(8) C(62) 3.54(7) . 2_647 ? F(9) C(62) 3.34(6) . 2_647 ? F(9) C(39) 3.34(6) . 2_646 ? F(9) C(61) 3.49(5) . 2_647 ? F(10) C(55) 3.35(5) . 2_546 ? F(10) C(39) 3.44(6) . 2_646 ? F(10) C(9) 3.44(6) . 1_456 ? F(11) C(6) 3.53(7) . 1_456 ? F(12) C(29) 3.58(8) . 2_647 ? C(2) C(70) 3.51(6) . 1_655 ? C(7) C(69) 3.36(7) . 1_655 ? C(8) F(3) 3.35(5) . 1_554 ? C(8) F(4) 3.55(5) . 1_554 ? C(9) C(37) 3.47(7) . 2_645 ? C(9) C(36) 3.54(6) . 2_645 ? C(9) C(55) 3.59(8) . 2_645 ? C(16) F(6) 3.20(6) . 1_554 ? C(20) F(5) 3.42(6) . 1_554 ? C(24) F(4) 3.55(5) . 1_655 ? C(26) C(66) 3.56(5) . 1_655 ? C(27) C(66) 3.49(5) . 1_655 ? C(36) F(5) 3.53(6) . 2_656 ? C(39) F(5) 3.32(7) . 2_656 ? C(48) F(4) 3.27(6) . . ? C(48) F(2) 3.48(7) . . ? C(49) F(4) 3.48(6) . . ? C(57) F(6) 3.28(7) . 2_556 ? C(57) F(1) 3.41(6) . 2_556 ? C(65) F(2) 3.18(6) . . ? #------------------------------------------------------------------------------