Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Christopher P. Morley' _publ_contact_author_address ; School of Chemistry Cardiff University CARDIFF CF10 3AT U.K. ; _publ_contact_author_phone '02920 879183' _publ_contact_author_fax '02920 874030' _publ_contact_author_email morleycp@cardiff.ac.uk #============================================================================ _publ_section_exptl_refinement ; The crystal used was a plate-shaped fragment cut from a lager crystal. The structure was solved by direct methods in the triclinic P-1 space group. Performed corrections for absorption with SADABS (multi-scan). Restraints applied to all C-C bond lengths. The full-matrix least-squares refinement was anisotropic for all non-hydrogen atoms. Hydrogens were in calculated positions, riding, with U~H~ = 1.2 U~eq(C)~. ; _publ_section_title ; Synthesis and Characterization of Palladium and Platinum Complexes of 1,3-Bis(ferrocenylchalcogeno)propanes: X-ray Crystal Structures of FcSe(CH2)3SeFc and [M{FcE(CH2)3E'Fc}2](PF6)2 (M= Pd, Pt; E, E' = Se, Te; Fc = [Fe(eta5-C5H5)(eta5-C5H4)]) ; loop_ _publ_author_name 'Christopher P. Morley' 'M.di Vaira' 'Su Jing' 'Christopher A. Webster' #========================================================================= data_js69 _database_code_depnum_ccdc_archive 'CCDC 601971' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C23 H24 Fe2 Se2' _chemical_formula_sum 'C23 H24 Fe2 Se2' _chemical_formula_weight 570.04 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 5.875(1) _cell_length_b 12.077(2) _cell_length_c 15.905(2) _cell_angle_alpha 108.13(1) _cell_angle_beta 94.07(1) _cell_angle_gamma 92.25(1) _cell_volume 1067.5(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 4000 _cell_measurement_theta_min 4.1 _cell_measurement_theta_max 35.5 _exptl_crystal_description Plate _exptl_crystal_colour 'Pale yellow' _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.773 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 564 _exptl_absorpt_coefficient_mu 4.774 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.532 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1986)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur 3 CCD diffractometer' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 10574 _diffrn_reflns_av_R_equivalents 0.0745 _diffrn_reflns_av_sigmaI/netI 0.1145 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 4.33 _diffrn_reflns_theta_max 26.37 _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.978 _reflns_number_total 4281 _reflns_number_gt 2220 _reflns_threshold_expression I>2sigma(I) _computing_data_collection 'Oxford Diffraction software, CrysAlisCCD, Version 1.5' _computing_cell_refinement 'Oxford Diffraction software, CrysAlisCCD, Version 1.5' _computing_data_reduction 'Oxford Diffraction software, CrysAlisRED, Version 1.5' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0599P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4281 _refine_ls_number_parameters 248 _refine_ls_number_restraints 24 _refine_ls_R_factor_all 0.0877 _refine_ls_R_factor_gt 0.0541 _refine_ls_wR_factor_ref 0.1371 _refine_ls_wR_factor_gt 0.1231 _refine_ls_goodness_of_fit_ref 0.870 _refine_ls_restrained_S_all 0.872 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 1.555 _refine_diff_density_min -1.416 _refine_diff_density_rms 0.123 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.16921(14) 0.88369(7) 0.67600(6) 0.0375(3) Uani 1 1 d . . . Fe2 Fe 0.40479(14) 0.58239(7) 1.29032(6) 0.0362(3) Uani 1 1 d . . . Se1 Se 0.08207(18) 0.91278(8) 0.89243(6) 0.0841(4) Uani 1 1 d D . . Se2 Se 0.30230(14) 0.73428(6) 1.13921(5) 0.0633(3) Uani 1 1 d D . . C1 C 0.1395(14) 0.7967(7) 0.9561(5) 0.085(3) Uani 1 1 d D . . H11 H 0.0490 0.8121 1.0068 0.102 Uiso 1 1 calc R . . H12 H 0.0951 0.7186 0.9167 0.102 Uiso 1 1 calc R . . C2 C 0.3902(14) 0.8053(7) 0.9871(5) 0.083(3) Uani 1 1 d D . . H21 H 0.4303 0.8796 1.0327 0.100 Uiso 1 1 calc R . . H22 H 0.4819 0.8004 0.9378 0.100 Uiso 1 1 calc R . . C3 C 0.4375(17) 0.7045(7) 1.0244(5) 0.099(3) Uani 1 1 d D . . H31 H 0.6012 0.6984 1.0328 0.119 Uiso 1 1 calc R . . H32 H 0.3713 0.6315 0.9827 0.119 Uiso 1 1 calc R . . C4 C 0.1898(10) 0.8282(5) 0.7845(4) 0.0439(16) Uani 1 1 d D . . C5 C 0.0536(11) 0.7470(5) 0.7125(5) 0.0469(17) Uani 1 1 d D . . H51 H -0.0991 0.7237 0.7127 0.056 Uiso 1 1 calc R . . C6 C 0.1905(13) 0.7074(6) 0.6402(5) 0.0538(19) Uani 1 1 d D . . H61 H 0.1432 0.6538 0.5850 0.065 Uiso 1 1 calc R . . C7 C 0.4091(12) 0.7631(6) 0.6667(5) 0.0531(19) Uani 1 1 d D . . H71 H 0.5324 0.7532 0.6321 0.064 Uiso 1 1 calc R . . C8 C 0.4095(10) 0.8360(6) 0.7538(5) 0.0503(18) Uani 1 1 d D . . H81 H 0.5347 0.8828 0.7869 0.060 Uiso 1 1 calc R . . C9 C 0.059(2) 1.0470(8) 0.7106(7) 0.110(4) Uani 1 1 d D . . H91 H 0.0329 1.0924 0.7677 0.132 Uiso 1 1 calc R . . C10 C -0.1014(14) 0.9686(12) 0.6492(11) 0.130(7) Uani 1 1 d D . . H101 H -0.2518 0.9492 0.6566 0.156 Uiso 1 1 calc R . . C11 C 0.017(2) 0.9269(8) 0.5751(7) 0.099(4) Uani 1 1 d D . . H111 H -0.0470 0.8746 0.5216 0.118 Uiso 1 1 calc R . . C12 C 0.2353(17) 0.9711(8) 0.5892(6) 0.073(2) Uani 1 1 d D . . H121 H 0.3472 0.9536 0.5494 0.088 Uiso 1 1 calc R . . C13 C 0.2586(16) 1.0454(7) 0.6725(7) 0.075(3) Uani 1 1 d D . . H131 H 0.3923 1.0894 0.7000 0.090 Uiso 1 1 calc R . . C14 C 0.4034(10) 0.6030(5) 1.1668(4) 0.0359(14) Uani 1 1 d D . . C15 C 0.6266(10) 0.5867(6) 1.1988(4) 0.0417(16) Uani 1 1 d D . . H151 H 0.7531 0.6392 1.2084 0.050 Uiso 1 1 calc R . . C16 C 0.6248(12) 0.4774(6) 1.2136(4) 0.0493(18) Uani 1 1 d D . . H161 H 0.7502 0.4455 1.2342 0.059 Uiso 1 1 calc R . . C17 C 0.4027(12) 0.4250(5) 1.1921(4) 0.0503(18) Uani 1 1 d D . . H171 H 0.3545 0.3527 1.1962 0.060 Uiso 1 1 calc R . . C18 C 0.2653(11) 0.5012(5) 1.1631(4) 0.0464(17) Uani 1 1 d D . . H181 H 0.1101 0.4876 1.1446 0.056 Uiso 1 1 calc R . . C19 C 0.2770(17) 0.7248(8) 1.3747(5) 0.071(2) Uani 1 1 d D . . H191 H 0.2201 0.7875 1.3596 0.085 Uiso 1 1 calc R . . C20 C 0.4979(15) 0.7154(7) 1.4020(5) 0.068(2) Uani 1 1 d D . . H201 H 0.6185 0.7704 1.4082 0.081 Uiso 1 1 calc R . . C21 C 0.5129(14) 0.6103(7) 1.4188(5) 0.066(2) Uani 1 1 d D . . H211 H 0.6449 0.5829 1.4390 0.079 Uiso 1 1 calc R . . C22 C 0.2984(16) 0.5528(7) 1.4006(5) 0.068(2) Uani 1 1 d D . . H221 H 0.2598 0.4798 1.4056 0.082 Uiso 1 1 calc R . . C23 C 0.1513(13) 0.6246(10) 1.3734(5) 0.079(3) Uani 1 1 d D . . H231 H -0.0046 0.6084 1.3572 0.095 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0433(5) 0.0378(5) 0.0394(6) 0.0226(4) 0.0058(4) 0.0103(4) Fe2 0.0442(5) 0.0382(5) 0.0286(5) 0.0125(4) 0.0075(4) 0.0070(4) Se1 0.1446(9) 0.0818(6) 0.0424(5) 0.0319(4) 0.0283(5) 0.0641(6) Se2 0.1039(6) 0.0606(5) 0.0356(5) 0.0227(4) 0.0180(4) 0.0423(4) C1 0.104(7) 0.121(8) 0.037(5) 0.031(5) 0.017(5) 0.027(6) C2 0.107(7) 0.096(7) 0.047(5) 0.024(5) 0.011(5) 0.006(6) C3 0.165(9) 0.102(7) 0.061(6) 0.051(5) 0.048(6) 0.085(7) C4 0.046(4) 0.046(4) 0.046(4) 0.024(3) 0.000(3) 0.009(3) C5 0.048(4) 0.049(4) 0.059(5) 0.038(4) 0.002(4) 0.006(3) C6 0.081(5) 0.040(4) 0.044(5) 0.016(3) 0.006(4) 0.012(4) C7 0.056(5) 0.057(4) 0.062(5) 0.035(4) 0.022(4) 0.026(4) C8 0.035(4) 0.062(5) 0.063(5) 0.036(4) -0.009(3) 0.005(3) C9 0.190(12) 0.076(7) 0.111(9) 0.067(7) 0.093(9) 0.097(8) C10 0.036(5) 0.164(12) 0.28(2) 0.195(14) 0.037(8) 0.028(6) C11 0.125(9) 0.073(6) 0.110(9) 0.069(7) -0.073(7) -0.024(7) C12 0.109(7) 0.074(6) 0.062(6) 0.052(5) 0.031(5) 0.022(5) C13 0.099(7) 0.043(5) 0.089(7) 0.039(5) -0.029(6) -0.010(5) C14 0.047(4) 0.041(4) 0.020(3) 0.008(3) 0.011(3) 0.011(3) C15 0.036(3) 0.055(4) 0.036(4) 0.016(3) 0.009(3) 0.005(3) C16 0.063(5) 0.063(4) 0.031(4) 0.022(3) 0.012(3) 0.036(4) C17 0.085(6) 0.031(3) 0.037(4) 0.011(3) 0.014(4) 0.003(4) C18 0.047(4) 0.053(4) 0.030(4) 0.000(3) 0.009(3) -0.004(3) C19 0.113(7) 0.075(6) 0.026(4) 0.012(4) 0.017(5) 0.047(6) C20 0.097(7) 0.055(5) 0.039(5) 0.000(4) 0.011(4) -0.018(5) C21 0.081(6) 0.082(6) 0.035(5) 0.021(4) -0.005(4) 0.022(5) C22 0.105(7) 0.057(5) 0.048(5) 0.019(4) 0.030(5) -0.005(5) C23 0.043(5) 0.147(9) 0.031(5) 0.002(5) 0.014(3) 0.004(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 C11 2.002(8) . ? Fe1 C10 2.016(8) . ? Fe1 C13 2.021(7) . ? Fe1 C9 2.022(8) . ? Fe1 C5 2.022(6) . ? Fe1 C8 2.028(6) . ? Fe1 C12 2.030(7) . ? Fe1 C4 2.035(6) . ? Fe1 C6 2.037(6) . ? Fe1 C7 2.046(6) . ? Fe2 C20 2.012(7) . ? Fe2 C21 2.016(7) . ? Fe2 C22 2.030(7) . ? Fe2 C19 2.032(7) . ? Fe2 C15 2.033(6) . ? Fe2 C23 2.036(7) . ? Fe2 C16 2.039(6) . ? Fe2 C18 2.048(6) . ? Fe2 C17 2.050(6) . ? Fe2 C14 2.056(6) . ? Se1 C4 1.872(6) . ? Se1 C1 1.995(6) . ? Se2 C14 1.878(6) . ? Se2 C3 1.979(6) . ? C1 C2 1.509(8) . ? C1 H11 0.9700 . ? C1 H12 0.9700 . ? C2 C3 1.537(8) . ? C2 H21 0.9700 . ? C2 H22 0.9700 . ? C3 H31 0.9700 . ? C3 H32 0.9700 . ? C4 C5 1.422(8) . ? C4 C8 1.422(8) . ? C5 C6 1.420(8) . ? C5 H51 0.9300 . ? C6 C7 1.399(9) . ? C6 H61 0.9300 . ? C7 C8 1.390(8) . ? C7 H71 0.9300 . ? C8 H81 0.9300 . ? C9 C13 1.357(10) . ? C9 C10 1.401(12) . ? C9 H91 0.9300 . ? C10 C11 1.378(12) . ? C10 H101 0.9300 . ? C11 C12 1.347(11) . ? C11 H111 0.9300 . ? C12 C13 1.343(10) . ? C12 H121 0.9300 . ? C13 H131 0.9300 . ? C14 C15 1.416(8) . ? C14 C18 1.429(8) . ? C15 C16 1.411(8) . ? C15 H151 0.9300 . ? C16 C17 1.399(8) . ? C16 H161 0.9300 . ? C17 C18 1.408(8) . ? C17 H171 0.9300 . ? C18 H181 0.9300 . ? C19 C20 1.359(10) . ? C19 C23 1.386(10) . ? C19 H191 0.9300 . ? C20 C21 1.382(9) . ? C20 H201 0.9300 . ? C21 C22 1.381(10) . ? C21 H211 0.9300 . ? C22 C23 1.387(10) . ? C22 H221 0.9300 . ? C23 H231 0.9300 . ? 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_3 _geom_angle_publ_flag C11 Fe1 C10 40.1(4) . . ? C11 Fe1 C13 64.5(3) . . ? C10 Fe1 C13 67.2(3) . . ? C11 Fe1 C9 65.7(4) . . ? C10 Fe1 C9 40.6(4) . . ? C13 Fe1 C9 39.2(3) . . ? C11 Fe1 C5 122.8(4) . . ? C10 Fe1 C5 108.5(3) . . ? C13 Fe1 C5 164.3(4) . . ? C9 Fe1 C5 127.8(4) . . ? C11 Fe1 C8 161.5(5) . . ? C10 Fe1 C8 156.3(5) . . ? C13 Fe1 C8 109.3(3) . . ? C9 Fe1 C8 121.7(5) . . ? C5 Fe1 C8 68.1(3) . . ? C11 Fe1 C12 39.0(3) . . ? C10 Fe1 C12 67.9(4) . . ? C13 Fe1 C12 38.7(3) . . ? C9 Fe1 C12 66.2(3) . . ? C5 Fe1 C12 155.5(4) . . ? C8 Fe1 C12 125.1(4) . . ? C11 Fe1 C4 156.9(4) . . ? C10 Fe1 C4 120.9(4) . . ? C13 Fe1 C4 126.8(3) . . ? C9 Fe1 C4 109.1(3) . . ? C5 Fe1 C4 41.0(2) . . ? C8 Fe1 C4 41.0(2) . . ? C12 Fe1 C4 162.0(4) . . ? C11 Fe1 C6 109.8(3) . . ? C10 Fe1 C6 126.4(5) . . ? C13 Fe1 C6 153.8(4) . . ? C9 Fe1 C6 164.8(5) . . ? C5 Fe1 C6 41.0(2) . . ? C8 Fe1 C6 67.5(3) . . ? C12 Fe1 C6 120.3(3) . . ? C4 Fe1 C6 69.0(3) . . ? C11 Fe1 C7 126.2(4) . . ? C10 Fe1 C7 162.7(6) . . ? C13 Fe1 C7 120.5(4) . . ? C9 Fe1 C7 154.5(5) . . ? C5 Fe1 C7 68.2(3) . . ? C8 Fe1 C7 39.9(2) . . ? C12 Fe1 C7 107.6(3) . . ? C4 Fe1 C7 68.7(3) . . ? C6 Fe1 C7 40.1(2) . . ? C20 Fe2 C21 40.1(3) . . ? C20 Fe2 C22 67.3(3) . . ? C21 Fe2 C22 39.9(3) . . ? C20 Fe2 C19 39.3(3) . . ? C21 Fe2 C19 66.6(3) . . ? C22 Fe2 C19 67.1(3) . . ? C20 Fe2 C15 108.3(3) . . ? C21 Fe2 C15 121.7(3) . . ? C22 Fe2 C15 156.5(3) . . ? C19 Fe2 C15 125.1(3) . . ? C20 Fe2 C23 66.6(3) . . ? C21 Fe2 C23 66.6(3) . . ? C22 Fe2 C23 39.9(3) . . ? C19 Fe2 C23 39.8(3) . . ? C15 Fe2 C23 161.7(4) . . ? C20 Fe2 C16 125.0(3) . . ? C21 Fe2 C16 108.2(3) . . ? C22 Fe2 C16 121.6(3) . . ? C19 Fe2 C16 161.0(4) . . ? C15 Fe2 C16 40.6(2) . . ? C23 Fe2 C16 157.0(4) . . ? C20 Fe2 C18 157.5(3) . . ? C21 Fe2 C18 161.1(3) . . ? C22 Fe2 C18 125.3(3) . . ? C19 Fe2 C18 123.5(3) . . ? C15 Fe2 C18 67.8(3) . . ? C23 Fe2 C18 109.7(3) . . ? C16 Fe2 C18 67.4(3) . . ? C20 Fe2 C17 160.9(3) . . ? C21 Fe2 C17 124.6(3) . . ? C22 Fe2 C17 108.3(3) . . ? C19 Fe2 C17 158.1(4) . . ? C15 Fe2 C17 67.9(3) . . ? C23 Fe2 C17 122.8(4) . . ? C16 Fe2 C17 40.0(2) . . ? C18 Fe2 C17 40.2(2) . . ? C20 Fe2 C14 121.7(3) . . ? C21 Fe2 C14 156.7(3) . . ? C22 Fe2 C14 161.8(3) . . ? C19 Fe2 C14 108.9(3) . . ? C15 Fe2 C14 40.5(2) . . ? C23 Fe2 C14 125.7(3) . . ? C16 Fe2 C14 68.2(2) . . ? C18 Fe2 C14 40.8(2) . . ? C17 Fe2 C14 68.4(2) . . ? C4 Se1 C1 97.3(3) . . ? C14 Se2 C3 97.7(3) . . ? C2 C1 Se1 109.3(6) . . ? C2 C1 H11 109.8 . . ? Se1 C1 H11 109.8 . . ? C2 C1 H12 109.8 . . ? Se1 C1 H12 109.8 . . ? H11 C1 H12 108.3 . . ? C1 C2 C3 108.6(7) . . ? C1 C2 H21 110.0 . . ? C3 C2 H21 110.0 . . ? C1 C2 H22 110.0 . . ? C3 C2 H22 110.0 . . ? H21 C2 H22 108.3 . . ? C2 C3 Se2 109.3(5) . . ? C2 C3 H31 109.8 . . ? Se2 C3 H31 109.8 . . ? C2 C3 H32 109.8 . . ? Se2 C3 H32 109.8 . . ? H31 C3 H32 108.3 . . ? C5 C4 C8 105.8(6) . . ? C5 C4 Se1 124.8(5) . . ? C8 C4 Se1 129.2(5) . . ? C5 C4 Fe1 69.0(4) . . ? C8 C4 Fe1 69.3(4) . . ? Se1 C4 Fe1 122.6(3) . . ? C6 C5 C4 108.4(6) . . ? C6 C5 Fe1 70.1(4) . . ? C4 C5 Fe1 69.9(4) . . ? C6 C5 H51 125.8 . . ? C4 C5 H51 125.8 . . ? Fe1 C5 H51 125.7 . . ? C7 C6 C5 108.0(6) . . ? C7 C6 Fe1 70.3(4) . . ? C5 C6 Fe1 69.0(4) . . ? C7 C6 H61 126.0 . . ? C5 C6 H61 126.0 . . ? Fe1 C6 H61 126.3 . . ? C8 C7 C6 108.0(6) . . ? C8 C7 Fe1 69.4(4) . . ? C6 C7 Fe1 69.6(4) . . ? C8 C7 H71 126.0 . . ? C6 C7 H71 126.0 . . ? Fe1 C7 H71 126.6 . . ? C7 C8 C4 109.8(6) . . ? C7 C8 Fe1 70.7(4) . . ? C4 C8 Fe1 69.7(3) . . ? C7 C8 H81 125.1 . . ? C4 C8 H81 125.1 . . ? Fe1 C8 H81 126.0 . . ? C13 C9 C10 108.3(9) . . ? C13 C9 Fe1 70.4(4) . . ? C10 C9 Fe1 69.5(5) . . ? C13 C9 H91 125.9 . . ? C10 C9 H91 125.9 . . ? Fe1 C9 H91 125.9 . . ? C11 C10 C9 103.5(8) . . ? C11 C10 Fe1 69.4(5) . . ? C9 C10 Fe1 69.9(5) . . ? C11 C10 H101 128.3 . . ? C9 C10 H101 128.3 . . ? Fe1 C10 H101 124.2 . . ? C12 C11 C10 112.0(9) . . ? C12 C11 Fe1 71.6(5) . . ? C10 C11 Fe1 70.5(5) . . ? C12 C11 H111 124.0 . . ? C10 C11 H111 124.0 . . ? Fe1 C11 H111 125.5 . . ? C13 C12 C11 106.0(8) . . ? C13 C12 Fe1 70.3(4) . . ? C11 C12 Fe1 69.4(5) . . ? C13 C12 H121 127.0 . . ? C11 C12 H121 127.0 . . ? Fe1 C12 H121 124.9 . . ? C12 C13 C9 110.2(9) . . ? C12 C13 Fe1 71.0(4) . . ? C9 C13 Fe1 70.4(5) . . ? C12 C13 H131 124.9 . . ? C9 C13 H131 124.9 . . ? Fe1 C13 H131 125.3 . . ? C15 C14 C18 106.3(6) . . ? C15 C14 Se2 127.4(5) . . ? C18 C14 Se2 126.2(5) . . ? C15 C14 Fe2 68.9(3) . . ? C18 C14 Fe2 69.3(3) . . ? Se2 C14 Fe2 124.5(3) . . ? C16 C15 C14 108.6(6) . . ? C16 C15 Fe2 70.0(4) . . ? C14 C15 Fe2 70.6(3) . . ? C16 C15 H151 125.7 . . ? C14 C15 H151 125.7 . . ? Fe2 C15 H151 125.3 . . ? C17 C16 C15 108.6(5) . . ? C17 C16 Fe2 70.4(4) . . ? C15 C16 Fe2 69.5(3) . . ? C17 C16 H161 125.7 . . ? C15 C16 H161 125.7 . . ? Fe2 C16 H161 126.0 . . ? C16 C17 C18 107.7(5) . . ? C16 C17 Fe2 69.6(4) . . ? C18 C17 Fe2 69.8(3) . . ? C16 C17 H171 126.1 . . ? C18 C17 H171 126.1 . . ? Fe2 C17 H171 126.0 . . ? C17 C18 C14 108.8(6) . . ? C17 C18 Fe2 70.0(4) . . ? C14 C18 Fe2 69.9(3) . . ? C17 C18 H181 125.6 . . ? C14 C18 H181 125.6 . . ? Fe2 C18 H181 126.1 . . ? C20 C19 C23 108.1(8) . . ? C20 C19 Fe2 69.6(4) . . ? C23 C19 Fe2 70.2(4) . . ? C20 C19 H191 126.0 . . ? C23 C19 H191 126.0 . . ? Fe2 C19 H191 125.8 . . ? C19 C20 C21 108.4(7) . . ? C19 C20 Fe2 71.2(4) . . ? C21 C20 Fe2 70.1(4) . . ? C19 C20 H201 125.8 . . ? C21 C20 H201 125.8 . . ? Fe2 C20 H201 124.6 . . ? C22 C21 C20 108.3(7) . . ? C22 C21 Fe2 70.6(4) . . ? C20 C21 Fe2 69.8(4) . . ? C22 C21 H211 125.8 . . ? C20 C21 H211 125.8 . . ? Fe2 C21 H211 125.4 . . ? C21 C22 C23 107.0(7) . . ? C21 C22 Fe2 69.5(4) . . ? C23 C22 Fe2 70.3(4) . . ? C21 C22 H221 126.5 . . ? C23 C22 H221 126.5 . . ? Fe2 C22 H221 125.3 . . ? C19 C23 C22 108.2(7) . . ? C19 C23 Fe2 69.9(4) . . ? C22 C23 Fe2 69.8(4) . . ? C19 C23 H231 125.9 . . ? C22 C23 H231 125.9 . . ? Fe2 C23 H231 125.9 . . ? 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 C4 Se1 C1 C2 78.5(6) . . . . ? Se1 C1 C2 C3 -172.2(5) . . . . ? C1 C2 C3 Se2 -71.6(8) . . . . ? C14 Se2 C3 C2 -177.2(6) . . . . ? C1 Se1 C4 C5 89.7(6) . . . . ? C1 Se1 C4 C8 -95.7(6) . . . . ? C1 Se1 C4 Fe1 175.4(4) . . . . ? C11 Fe1 C4 C5 53.5(10) . . . . ? C10 Fe1 C4 C5 83.0(6) . . . . ? C13 Fe1 C4 C5 166.3(5) . . . . ? C9 Fe1 C4 C5 126.2(6) . . . . ? C8 Fe1 C4 C5 -117.2(5) . . . . ? C12 Fe1 C4 C5 -162.1(9) . . . . ? C6 Fe1 C4 C5 -37.8(4) . . . . ? C7 Fe1 C4 C5 -80.9(4) . . . . ? C11 Fe1 C4 C8 170.7(8) . . . . ? C10 Fe1 C4 C8 -159.8(6) . . . . ? C13 Fe1 C4 C8 -76.5(5) . . . . ? C9 Fe1 C4 C8 -116.6(6) . . . . ? C5 Fe1 C4 C8 117.2(5) . . . . ? C12 Fe1 C4 C8 -44.9(11) . . . . ? C6 Fe1 C4 C8 79.4(4) . . . . ? C7 Fe1 C4 C8 36.3(4) . . . . ? C11 Fe1 C4 Se1 -65.2(10) . . . . ? C10 Fe1 C4 Se1 -35.7(7) . . . . ? C13 Fe1 C4 Se1 47.6(6) . . . . ? C9 Fe1 C4 Se1 7.5(6) . . . . ? C5 Fe1 C4 Se1 -118.7(5) . . . . ? C8 Fe1 C4 Se1 124.1(6) . . . . ? C12 Fe1 C4 Se1 79.2(10) . . . . ? C6 Fe1 C4 Se1 -156.5(5) . . . . ? C7 Fe1 C4 Se1 160.4(5) . . . . ? C8 C4 C5 C6 -0.1(7) . . . . ? Se1 C4 C5 C6 175.6(4) . . . . ? Fe1 C4 C5 C6 59.8(4) . . . . ? C8 C4 C5 Fe1 -59.8(4) . . . . ? Se1 C4 C5 Fe1 115.8(5) . . . . ? C11 Fe1 C5 C6 82.7(6) . . . . ? C10 Fe1 C5 C6 124.7(7) . . . . ? C13 Fe1 C5 C6 -163.8(10) . . . . ? C9 Fe1 C5 C6 165.8(6) . . . . ? C8 Fe1 C5 C6 -80.3(4) . . . . ? C12 Fe1 C5 C6 47.5(9) . . . . ? C4 Fe1 C5 C6 -119.3(5) . . . . ? C7 Fe1 C5 C6 -37.2(4) . . . . ? C11 Fe1 C5 C4 -158.0(5) . . . . ? C10 Fe1 C5 C4 -116.0(6) . . . . ? C13 Fe1 C5 C4 -44.5(12) . . . . ? C9 Fe1 C5 C4 -74.9(6) . . . . ? C8 Fe1 C5 C4 38.9(4) . . . . ? C12 Fe1 C5 C4 166.8(7) . . . . ? C6 Fe1 C5 C4 119.3(5) . . . . ? C7 Fe1 C5 C4 82.1(4) . . . . ? C4 C5 C6 C7 0.0(7) . . . . ? Fe1 C5 C6 C7 59.7(4) . . . . ? C4 C5 C6 Fe1 -59.7(4) . . . . ? C11 Fe1 C6 C7 123.1(6) . . . . ? C10 Fe1 C6 C7 165.0(6) . . . . ? C13 Fe1 C6 C7 50.8(9) . . . . ? C9 Fe1 C6 C7 -167.1(13) . . . . ? C5 Fe1 C6 C7 -119.3(6) . . . . ? C8 Fe1 C6 C7 -37.2(4) . . . . ? C12 Fe1 C6 C7 81.4(5) . . . . ? C4 Fe1 C6 C7 -81.5(4) . . . . ? C11 Fe1 C6 C5 -117.6(6) . . . . ? C10 Fe1 C6 C5 -75.7(6) . . . . ? C13 Fe1 C6 C5 170.1(6) . . . . ? C9 Fe1 C6 C5 -47.8(15) . . . . ? C8 Fe1 C6 C5 82.1(4) . . . . ? C12 Fe1 C6 C5 -159.3(5) . . . . ? C4 Fe1 C6 C5 37.8(4) . . . . ? C7 Fe1 C6 C5 119.3(6) . . . . ? C5 C6 C7 C8 0.1(7) . . . . ? Fe1 C6 C7 C8 58.9(5) . . . . ? C5 C6 C7 Fe1 -58.8(4) . . . . ? C11 Fe1 C7 C8 163.0(5) . . . . ? C10 Fe1 C7 C8 -163.9(10) . . . . ? C13 Fe1 C7 C8 83.8(5) . . . . ? C9 Fe1 C7 C8 52.6(9) . . . . ? C5 Fe1 C7 C8 -81.5(4) . . . . ? C12 Fe1 C7 C8 124.1(5) . . . . ? C4 Fe1 C7 C8 -37.2(4) . . . . ? C6 Fe1 C7 C8 -119.5(6) . . . . ? C11 Fe1 C7 C6 -77.4(6) . . . . ? C10 Fe1 C7 C6 -44.4(12) . . . . ? C13 Fe1 C7 C6 -156.6(5) . . . . ? C9 Fe1 C7 C6 172.2(7) . . . . ? C5 Fe1 C7 C6 38.0(4) . . . . ? C8 Fe1 C7 C6 119.5(6) . . . . ? C12 Fe1 C7 C6 -116.4(5) . . . . ? C4 Fe1 C7 C6 82.3(4) . . . . ? C6 C7 C8 C4 -0.1(7) . . . . ? Fe1 C7 C8 C4 59.0(4) . . . . ? C6 C7 C8 Fe1 -59.1(5) . . . . ? C5 C4 C8 C7 0.1(7) . . . . ? Se1 C4 C8 C7 -175.3(5) . . . . ? Fe1 C4 C8 C7 -59.5(5) . . . . ? C5 C4 C8 Fe1 59.7(4) . . . . ? Se1 C4 C8 Fe1 -115.7(5) . . . . ? C11 Fe1 C8 C7 -47.8(11) . . . . ? C10 Fe1 C8 C7 168.2(8) . . . . ? C13 Fe1 C8 C7 -114.8(5) . . . . ? C9 Fe1 C8 C7 -156.3(5) . . . . ? C5 Fe1 C8 C7 81.8(4) . . . . ? C12 Fe1 C8 C7 -74.7(5) . . . . ? C4 Fe1 C8 C7 120.8(6) . . . . ? C6 Fe1 C8 C7 37.3(4) . . . . ? C11 Fe1 C8 C4 -168.5(10) . . . . ? C10 Fe1 C8 C4 47.4(10) . . . . ? C13 Fe1 C8 C4 124.4(5) . . . . ? C9 Fe1 C8 C4 82.9(5) . . . . ? C5 Fe1 C8 C4 -39.0(4) . . . . ? C12 Fe1 C8 C4 164.5(4) . . . . ? C6 Fe1 C8 C4 -83.4(4) . . . . ? C7 Fe1 C8 C4 -120.8(6) . . . . ? C11 Fe1 C9 C13 -78.9(6) . . . . ? C10 Fe1 C9 C13 -119.2(9) . . . . ? C5 Fe1 C9 C13 167.4(5) . . . . ? C8 Fe1 C9 C13 81.8(7) . . . . ? C12 Fe1 C9 C13 -36.0(5) . . . . ? C4 Fe1 C9 C13 125.3(6) . . . . ? C6 Fe1 C9 C13 -154.6(11) . . . . ? C7 Fe1 C9 C13 44.9(11) . . . . ? C11 Fe1 C9 C10 40.3(5) . . . . ? C13 Fe1 C9 C10 119.2(9) . . . . ? C5 Fe1 C9 C10 -73.3(7) . . . . ? C8 Fe1 C9 C10 -159.0(6) . . . . ? C12 Fe1 C9 C10 83.2(6) . . . . ? C4 Fe1 C9 C10 -115.5(7) . . . . ? C6 Fe1 C9 C10 -35.4(16) . . . . ? C7 Fe1 C9 C10 164.2(8) . . . . ? C13 C9 C10 C11 -1.8(10) . . . . ? Fe1 C9 C10 C11 -61.8(6) . . . . ? C13 C9 C10 Fe1 59.9(6) . . . . ? C13 Fe1 C10 C11 77.0(6) . . . . ? C9 Fe1 C10 C11 113.8(8) . . . . ? C5 Fe1 C10 C11 -119.2(6) . . . . ? C8 Fe1 C10 C11 163.2(7) . . . . ? C12 Fe1 C10 C11 35.0(5) . . . . ? C4 Fe1 C10 C11 -162.6(6) . . . . ? C6 Fe1 C10 C11 -77.1(7) . . . . ? C7 Fe1 C10 C11 -43.1(13) . . . . ? C11 Fe1 C10 C9 -113.8(8) . . . . ? C13 Fe1 C10 C9 -36.7(5) . . . . ? C5 Fe1 C10 C9 127.1(6) . . . . ? C8 Fe1 C10 C9 49.4(11) . . . . ? C12 Fe1 C10 C9 -78.8(6) . . . . ? C4 Fe1 C10 C9 83.6(6) . . . . ? C6 Fe1 C10 C9 169.1(5) . . . . ? C7 Fe1 C10 C9 -156.8(9) . . . . ? C9 C10 C11 C12 2.4(10) . . . . ? Fe1 C10 C11 C12 -59.7(6) . . . . ? C9 C10 C11 Fe1 62.1(6) . . . . ? C10 Fe1 C11 C12 122.5(9) . . . . ? C13 Fe1 C11 C12 38.3(5) . . . . ? C9 Fe1 C11 C12 81.7(6) . . . . ? C5 Fe1 C11 C12 -157.7(5) . . . . ? C8 Fe1 C11 C12 -36.0(13) . . . . ? C4 Fe1 C11 C12 163.4(7) . . . . ? C6 Fe1 C11 C12 -114.0(6) . . . . ? C7 Fe1 C11 C12 -72.1(6) . . . . ? C13 Fe1 C11 C10 -84.2(7) . . . . ? C9 Fe1 C11 C10 -40.8(5) . . . . ? C5 Fe1 C11 C10 79.8(7) . . . . ? C8 Fe1 C11 C10 -158.5(10) . . . . ? C12 Fe1 C11 C10 -122.5(9) . . . . ? C4 Fe1 C11 C10 40.9(12) . . . . ? C6 Fe1 C11 C10 123.5(7) . . . . ? C7 Fe1 C11 C10 165.4(6) . . . . ? C10 C11 C12 C13 -2.1(10) . . . . ? Fe1 C11 C12 C13 -61.1(5) . . . . ? C10 C11 C12 Fe1 59.1(7) . . . . ? C11 Fe1 C12 C13 116.6(8) . . . . ? C10 Fe1 C12 C13 80.7(6) . . . . ? C9 Fe1 C12 C13 36.5(6) . . . . ? C5 Fe1 C12 C13 167.0(6) . . . . ? C8 Fe1 C12 C13 -76.6(6) . . . . ? C4 Fe1 C12 C13 -42.1(12) . . . . ? C6 Fe1 C12 C13 -159.0(5) . . . . ? C7 Fe1 C12 C13 -117.1(6) . . . . ? C10 Fe1 C12 C11 -35.9(6) . . . . ? C13 Fe1 C12 C11 -116.6(8) . . . . ? C9 Fe1 C12 C11 -80.1(7) . . . . ? C5 Fe1 C12 C11 50.4(10) . . . . ? C8 Fe1 C12 C11 166.8(6) . . . . ? C4 Fe1 C12 C11 -158.7(9) . . . . ? C6 Fe1 C12 C11 84.4(7) . . . . ? C7 Fe1 C12 C11 126.3(6) . . . . ? C11 C12 C13 C9 0.8(9) . . . . ? Fe1 C12 C13 C9 -59.7(6) . . . . ? C11 C12 C13 Fe1 60.5(5) . . . . ? C10 C9 C13 C12 0.7(10) . . . . ? Fe1 C9 C13 C12 60.1(6) . . . . ? C10 C9 C13 Fe1 -59.4(6) . . . . ? C11 Fe1 C13 C12 -38.6(5) . . . . ? C10 Fe1 C13 C12 -82.6(6) . . . . ? C9 Fe1 C13 C12 -120.6(8) . . . . ? C5 Fe1 C13 C12 -159.9(10) . . . . ? C8 Fe1 C13 C12 122.5(6) . . . . ? C4 Fe1 C13 C12 165.0(5) . . . . ? C6 Fe1 C13 C12 44.6(10) . . . . ? C7 Fe1 C13 C12 80.0(6) . . . . ? C11 Fe1 C13 C9 82.0(7) . . . . ? C10 Fe1 C13 C9 38.0(6) . . . . ? C5 Fe1 C13 C9 -39.3(13) . . . . ? C8 Fe1 C13 C9 -116.9(7) . . . . ? C12 Fe1 C13 C9 120.6(8) . . . . ? C4 Fe1 C13 C9 -74.4(7) . . . . ? C6 Fe1 C13 C9 165.2(8) . . . . ? C7 Fe1 C13 C9 -159.4(7) . . . . ? C3 Se2 C14 C15 76.3(6) . . . . ? C3 Se2 C14 C18 -106.8(6) . . . . ? C3 Se2 C14 Fe2 164.9(4) . . . . ? C20 Fe2 C14 C15 81.0(5) . . . . ? C21 Fe2 C14 C15 47.8(8) . . . . ? C22 Fe2 C14 C15 -163.7(8) . . . . ? C19 Fe2 C14 C15 122.3(5) . . . . ? C23 Fe2 C14 C15 163.4(5) . . . . ? C16 Fe2 C14 C15 -37.7(4) . . . . ? C18 Fe2 C14 C15 -117.9(5) . . . . ? C17 Fe2 C14 C15 -80.9(4) . . . . ? C20 Fe2 C14 C18 -161.1(4) . . . . ? C21 Fe2 C14 C18 165.7(6) . . . . ? C22 Fe2 C14 C18 -45.8(10) . . . . ? C19 Fe2 C14 C18 -119.8(5) . . . . ? C15 Fe2 C14 C18 117.9(5) . . . . ? C23 Fe2 C14 C18 -78.7(5) . . . . ? C16 Fe2 C14 C18 80.2(4) . . . . ? C17 Fe2 C14 C18 37.0(4) . . . . ? C20 Fe2 C14 Se2 -40.7(5) . . . . ? C21 Fe2 C14 Se2 -73.9(8) . . . . ? C22 Fe2 C14 Se2 74.7(10) . . . . ? C19 Fe2 C14 Se2 0.6(5) . . . . ? C15 Fe2 C14 Se2 -121.7(6) . . . . ? C23 Fe2 C14 Se2 41.8(6) . . . . ? C16 Fe2 C14 Se2 -159.4(5) . . . . ? C18 Fe2 C14 Se2 120.4(5) . . . . ? C17 Fe2 C14 Se2 157.4(5) . . . . ? C18 C14 C15 C16 0.4(7) . . . . ? Se2 C14 C15 C16 177.9(4) . . . . ? Fe2 C14 C15 C16 59.9(4) . . . . ? C18 C14 C15 Fe2 -59.5(4) . . . . ? Se2 C14 C15 Fe2 118.0(5) . . . . ? C20 Fe2 C15 C16 123.0(5) . . . . ? C21 Fe2 C15 C16 80.9(5) . . . . ? C22 Fe2 C15 C16 48.1(9) . . . . ? C19 Fe2 C15 C16 163.1(4) . . . . ? C23 Fe2 C15 C16 -166.6(9) . . . . ? C18 Fe2 C15 C16 -80.6(4) . . . . ? C17 Fe2 C15 C16 -37.1(4) . . . . ? C14 Fe2 C15 C16 -119.2(5) . . . . ? C20 Fe2 C15 C14 -117.8(4) . . . . ? C21 Fe2 C15 C14 -159.9(4) . . . . ? C22 Fe2 C15 C14 167.3(7) . . . . ? C19 Fe2 C15 C14 -77.7(5) . . . . ? C23 Fe2 C15 C14 -47.4(11) . . . . ? C16 Fe2 C15 C14 119.2(5) . . . . ? C18 Fe2 C15 C14 38.5(4) . . . . ? C17 Fe2 C15 C14 82.1(4) . . . . ? C14 C15 C16 C17 -0.5(7) . . . . ? Fe2 C15 C16 C17 59.8(4) . . . . ? C14 C15 C16 Fe2 -60.3(4) . . . . ? C20 Fe2 C16 C17 163.8(4) . . . . ? C21 Fe2 C16 C17 122.6(4) . . . . ? C22 Fe2 C16 C17 80.8(5) . . . . ? C19 Fe2 C16 C17 -166.6(8) . . . . ? C15 Fe2 C16 C17 -119.6(5) . . . . ? C23 Fe2 C16 C17 49.7(9) . . . . ? C18 Fe2 C16 C17 -37.8(4) . . . . ? C14 Fe2 C16 C17 -81.9(4) . . . . ? C20 Fe2 C16 C15 -76.6(5) . . . . ? C21 Fe2 C16 C15 -117.8(4) . . . . ? C22 Fe2 C16 C15 -159.6(4) . . . . ? C19 Fe2 C16 C15 -47.0(10) . . . . ? C23 Fe2 C16 C15 169.3(7) . . . . ? C18 Fe2 C16 C15 81.8(4) . . . . ? C17 Fe2 C16 C15 119.6(5) . . . . ? C14 Fe2 C16 C15 37.7(4) . . . . ? C15 C16 C17 C18 0.4(7) . . . . ? Fe2 C16 C17 C18 59.6(4) . . . . ? C15 C16 C17 Fe2 -59.2(4) . . . . ? C20 Fe2 C17 C16 -44.5(10) . . . . ? C21 Fe2 C17 C16 -76.6(5) . . . . ? C22 Fe2 C17 C16 -117.7(4) . . . . ? C19 Fe2 C17 C16 168.4(7) . . . . ? C15 Fe2 C17 C16 37.6(3) . . . . ? C23 Fe2 C17 C16 -159.2(5) . . . . ? C18 Fe2 C17 C16 118.9(5) . . . . ? C14 Fe2 C17 C16 81.4(4) . . . . ? C20 Fe2 C17 C18 -163.4(8) . . . . ? C21 Fe2 C17 C18 164.5(4) . . . . ? C22 Fe2 C17 C18 123.5(4) . . . . ? C19 Fe2 C17 C18 49.5(9) . . . . ? C15 Fe2 C17 C18 -81.3(4) . . . . ? C23 Fe2 C17 C18 81.9(5) . . . . ? C16 Fe2 C17 C18 -118.9(5) . . . . ? C14 Fe2 C17 C18 -37.5(4) . . . . ? C16 C17 C18 C14 -0.2(7) . . . . ? Fe2 C17 C18 C14 59.3(4) . . . . ? C16 C17 C18 Fe2 -59.5(4) . . . . ? C15 C14 C18 C17 -0.2(7) . . . . ? Se2 C14 C18 C17 -177.6(4) . . . . ? Fe2 C14 C18 C17 -59.4(4) . . . . ? C15 C14 C18 Fe2 59.2(4) . . . . ? Se2 C14 C18 Fe2 -118.3(4) . . . . ? C20 Fe2 C18 C17 165.9(7) . . . . ? C21 Fe2 C18 C17 -42.5(10) . . . . ? C22 Fe2 C18 C17 -76.0(5) . . . . ? C19 Fe2 C18 C17 -160.1(5) . . . . ? C15 Fe2 C18 C17 81.6(4) . . . . ? C23 Fe2 C18 C17 -117.9(5) . . . . ? C16 Fe2 C18 C17 37.6(4) . . . . ? C14 Fe2 C18 C17 119.9(5) . . . . ? C20 Fe2 C18 C14 46.0(9) . . . . ? C21 Fe2 C18 C14 -162.5(8) . . . . ? C22 Fe2 C18 C14 164.1(4) . . . . ? C19 Fe2 C18 C14 80.0(5) . . . . ? C15 Fe2 C18 C14 -38.3(3) . . . . ? C23 Fe2 C18 C14 122.2(5) . . . . ? C16 Fe2 C18 C14 -82.3(4) . . . . ? C17 Fe2 C18 C14 -119.9(5) . . . . ? C21 Fe2 C19 C20 38.0(5) . . . . ? C22 Fe2 C19 C20 81.6(5) . . . . ? C15 Fe2 C19 C20 -75.3(6) . . . . ? C23 Fe2 C19 C20 119.1(7) . . . . ? C16 Fe2 C19 C20 -39.7(11) . . . . ? C18 Fe2 C19 C20 -160.2(5) . . . . ? C17 Fe2 C19 C20 163.7(7) . . . . ? C14 Fe2 C19 C20 -117.4(5) . . . . ? C20 Fe2 C19 C23 -119.1(7) . . . . ? C21 Fe2 C19 C23 -81.0(5) . . . . ? C22 Fe2 C19 C23 -37.4(5) . . . . ? C15 Fe2 C19 C23 165.7(5) . . . . ? C16 Fe2 C19 C23 -158.8(8) . . . . ? C18 Fe2 C19 C23 80.7(6) . . . . ? C17 Fe2 C19 C23 44.7(10) . . . . ? C14 Fe2 C19 C23 123.5(5) . . . . ? C23 C19 C20 C21 -0.6(9) . . . . ? Fe2 C19 C20 C21 -60.5(5) . . . . ? C23 C19 C20 Fe2 59.9(5) . . . . ? C21 Fe2 C20 C19 -118.6(7) . . . . ? C22 Fe2 C20 C19 -81.1(5) . . . . ? C15 Fe2 C20 C19 123.5(5) . . . . ? C23 Fe2 C20 C19 -37.6(5) . . . . ? C16 Fe2 C20 C19 165.3(5) . . . . ? C18 Fe2 C20 C19 47.5(10) . . . . ? C17 Fe2 C20 C19 -161.3(8) . . . . ? C14 Fe2 C20 C19 81.0(5) . . . . ? C22 Fe2 C20 C21 37.5(5) . . . . ? C19 Fe2 C20 C21 118.6(7) . . . . ? C15 Fe2 C20 C21 -117.9(5) . . . . ? C23 Fe2 C20 C21 81.0(5) . . . . ? C16 Fe2 C20 C21 -76.1(5) . . . . ? C18 Fe2 C20 C21 166.1(7) . . . . ? C17 Fe2 C20 C21 -42.7(11) . . . . ? C14 Fe2 C20 C21 -160.4(4) . . . . ? C19 C20 C21 C22 0.8(9) . . . . ? Fe2 C20 C21 C22 -60.3(5) . . . . ? C19 C20 C21 Fe2 61.1(5) . . . . ? C20 Fe2 C21 C22 119.0(7) . . . . ? C19 Fe2 C21 C22 81.8(5) . . . . ? C15 Fe2 C21 C22 -160.3(4) . . . . ? C23 Fe2 C21 C22 38.2(5) . . . . ? C16 Fe2 C21 C22 -117.8(5) . . . . ? C18 Fe2 C21 C22 -44.6(11) . . . . ? C17 Fe2 C21 C22 -76.6(5) . . . . ? C14 Fe2 C21 C22 165.3(6) . . . . ? C22 Fe2 C21 C20 -119.0(7) . . . . ? C19 Fe2 C21 C20 -37.3(5) . . . . ? C15 Fe2 C21 C20 80.7(5) . . . . ? C23 Fe2 C21 C20 -80.8(5) . . . . ? C16 Fe2 C21 C20 123.2(5) . . . . ? C18 Fe2 C21 C20 -163.6(8) . . . . ? C17 Fe2 C21 C20 164.4(5) . . . . ? C14 Fe2 C21 C20 46.3(9) . . . . ? C20 C21 C22 C23 -0.7(9) . . . . ? Fe2 C21 C22 C23 -60.6(5) . . . . ? C20 C21 C22 Fe2 59.8(5) . . . . ? C20 Fe2 C22 C21 -37.6(4) . . . . ? C19 Fe2 C22 C21 -80.4(5) . . . . ? C15 Fe2 C22 C21 46.0(9) . . . . ? C23 Fe2 C22 C21 -117.8(7) . . . . ? C16 Fe2 C22 C21 80.6(5) . . . . ? C18 Fe2 C22 C21 163.8(4) . . . . ? C17 Fe2 C22 C21 122.5(5) . . . . ? C14 Fe2 C22 C21 -161.2(8) . . . . ? C20 Fe2 C22 C23 80.1(5) . . . . ? C21 Fe2 C22 C23 117.8(7) . . . . ? C19 Fe2 C22 C23 37.4(5) . . . . ? C15 Fe2 C22 C23 163.8(7) . . . . ? C16 Fe2 C22 C23 -161.6(5) . . . . ? C18 Fe2 C22 C23 -78.4(6) . . . . ? C17 Fe2 C22 C23 -119.7(5) . . . . ? C14 Fe2 C22 C23 -43.5(11) . . . . ? C20 C19 C23 C22 0.1(9) . . . . ? Fe2 C19 C23 C22 59.6(5) . . . . ? C20 C19 C23 Fe2 -59.5(5) . . . . ? C21 C22 C23 C19 0.4(9) . . . . ? Fe2 C22 C23 C19 -59.7(5) . . . . ? C21 C22 C23 Fe2 60.1(5) . . . . ? C20 Fe2 C23 C19 37.1(5) . . . . ? C21 Fe2 C23 C19 81.0(5) . . . . ? C22 Fe2 C23 C19 119.2(7) . . . . ? C15 Fe2 C23 C19 -40.1(11) . . . . ? C16 Fe2 C23 C19 162.5(7) . . . . ? C18 Fe2 C23 C19 -119.0(5) . . . . ? C17 Fe2 C23 C19 -161.8(5) . . . . ? C14 Fe2 C23 C19 -76.2(5) . . . . ? C20 Fe2 C23 C22 -82.1(5) . . . . ? C21 Fe2 C23 C22 -38.2(5) . . . . ? C19 Fe2 C23 C22 -119.2(7) . . . . ? C15 Fe2 C23 C22 -159.3(8) . . . . ? C16 Fe2 C23 C22 43.4(10) . . . . ? C18 Fe2 C23 C22 121.8(5) . . . . ? C17 Fe2 C23 C22 79.0(6) . . . . ? C14 Fe2 C23 C22 164.7(5) . . . . ? ######################################################## # END of CIF ######################################################## # Attachment 'Js11(2).cif' data_js11 _database_code_depnum_ccdc_archive 'CCDC 601972' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C23 H24 Fe2 Pt0.50 Se2 +, F6 P1 -, C2 H3 N' _chemical_formula_sum 'C25 H27 F6 Fe2 N1 P1 Pt0.50 Se2' _chemical_formula_weight 853.61 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.8830(10) _cell_length_b 11.5380(10) _cell_length_c 11.752(2) _cell_angle_alpha 78.690(10) _cell_angle_beta 72.750(10) _cell_angle_gamma 86.440(10) _cell_volume 1381.9(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 5064 _cell_measurement_theta_min 4.54 _cell_measurement_theta_max 32.33 _exptl_crystal_description 'elongated prism' _exptl_crystal_colour blu _exptl_crystal_size_max 0.80 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.35 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.051 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 824 _exptl_absorpt_coefficient_mu 6.316 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.460 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1986)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction CCD diffractometer' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 13465 _diffrn_reflns_av_R_equivalents 0.0487 _diffrn_reflns_av_sigmaI/netI 0.1365 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 4.54 _diffrn_reflns_theta_max 32.33 _diffrn_reflns_theta_full 32.33 _diffrn_measured_fraction_theta_max 0.860 _diffrn_measured_fraction_theta_full 0.860 _reflns_number_total 8483 _reflns_number_gt 4397 _reflns_threshold_expression I>2sigma(I) _computing_data_collection 'Oxford Diffraction software' _computing_cell_refinement 'Oxford Diffraction software' _computing_data_reduction 'Oxford Diffraction software' _computing_structure_solution 'SIR97 (Giacovazzo et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1997)' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8483 _refine_ls_number_parameters 341 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0739 _refine_ls_R_factor_gt 0.0501 _refine_ls_wR_factor_ref 0.0969 _refine_ls_wR_factor_gt 0.0922 _refine_ls_goodness_of_fit_ref 0.778 _refine_ls_restrained_S_all 0.778 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 2.892 _refine_diff_density_min -2.389 _refine_diff_density_rms 0.190 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt Pt 0.0000 0.0000 0.0000 0.02652(9) Uani 1 2 d S . . Se1 Se -0.00296(5) -0.20284(4) -0.02735(5) 0.03191(14) Uani 1 1 d . . . Se2 Se 0.18121(5) 0.03418(5) -0.18381(5) 0.03283(14) Uani 1 1 d . . . Fe1 Fe 0.25611(8) -0.39033(7) 0.00362(7) 0.0362(2) Uani 1 1 d . . . Fe2 Fe 0.29018(9) 0.28102(8) -0.41438(7) 0.0435(2) Uani 1 1 d . . . C1 C -0.0279(6) -0.1888(5) -0.1897(5) 0.0446(16) Uani 1 1 d . . . H11 H 0.0360 -0.2378 -0.2356 0.054 Uiso 1 1 calc R . . H12 H -0.1119 -0.2201 -0.1798 0.054 Uiso 1 1 calc R . . C2 C -0.0185(7) -0.0662(5) -0.2621(5) 0.0459(16) Uani 1 1 d . . . H21 H -0.0762 -0.0158 -0.2126 0.055 Uiso 1 1 calc R . . H22 H -0.0490 -0.0669 -0.3315 0.055 Uiso 1 1 calc R . . C3 C 0.1126(7) -0.0116(6) -0.3071(5) 0.057(2) Uani 1 1 d . . . H31 H 0.1105 0.0583 -0.3677 0.068 Uiso 1 1 calc R . . H32 H 0.1726 -0.0670 -0.3473 0.068 Uiso 1 1 calc R . . C4 C 0.1766(5) -0.2375(4) -0.0584(5) 0.0339(13) Uani 1 1 d . . . C5 C 0.2470(6) -0.2171(5) 0.0222(6) 0.0444(15) Uani 1 1 d . . . H5 H 0.2148 -0.1872 0.0934 0.053 Uiso 1 1 calc R . . C6 C 0.3760(7) -0.2522(6) -0.0297(7) 0.0576(18) Uani 1 1 d . . . H6 H 0.4437 -0.2503 0.0030 0.069 Uiso 1 1 calc R . . C7 C 0.3843(7) -0.2898(6) -0.1379(6) 0.060(2) Uani 1 1 d . . . H7 H 0.4593 -0.3159 -0.1889 0.072 Uiso 1 1 calc R . . C8 C 0.2633(6) -0.2826(5) -0.1583(5) 0.0484(16) Uani 1 1 d . . . H8 H 0.2431 -0.3029 -0.2234 0.058 Uiso 1 1 calc R . . C9 C 0.1137(7) -0.5079(5) 0.1013(6) 0.0526(17) Uani 1 1 d . . . H9 H 0.0255 -0.4968 0.1146 0.063 Uiso 1 1 calc R . . C10 C 0.1849(8) -0.4849(6) 0.1723(6) 0.065(2) Uani 1 1 d . . . H10 H 0.1555 -0.4523 0.2420 0.078 Uiso 1 1 calc R . . C11 C 0.3143(8) -0.5210(7) 0.1179(9) 0.085(3) Uani 1 1 d . . . H111 H 0.3858 -0.5203 0.1457 0.101 Uiso 1 1 calc R . . C12 C 0.3080(9) -0.5546(6) 0.0208(7) 0.059(2) Uani 1 1 d . . . H121 H 0.3805 -0.5797 -0.0340 0.071 Uiso 1 1 calc R . . C13 C 0.1995(10) -0.5515(6) 0.0050(7) 0.071(2) Uani 1 1 d . . . H13 H 0.1795 -0.5741 -0.0592 0.085 Uiso 1 1 calc R . . C14 C 0.1965(5) 0.1989(5) -0.2449(4) 0.0322(13) Uani 1 1 d . . . C15 C 0.1131(7) 0.2766(6) -0.2924(5) 0.0503(17) Uani 1 1 d . . . H15 H 0.0364 0.2564 -0.3032 0.060 Uiso 1 1 calc R . . C16 C 0.1651(9) 0.3910(6) -0.3212(6) 0.070(2) Uani 1 1 d . . . H16 H 0.1288 0.4593 -0.3548 0.084 Uiso 1 1 calc R . . C17 C 0.2780(9) 0.3850(6) -0.2914(6) 0.069(2) Uani 1 1 d . . . H17 H 0.3306 0.4489 -0.3014 0.083 Uiso 1 1 calc R . . C18 C 0.3023(7) 0.2665(6) -0.2429(5) 0.0502(17) Uani 1 1 d . . . H18 H 0.3723 0.2381 -0.2155 0.060 Uiso 1 1 calc R . . C19 C 0.3544(12) 0.1702(8) -0.5354(7) 0.080(3) Uani 1 1 d . . . H19 H 0.3400 0.0893 -0.5199 0.095 Uiso 1 1 calc R . . C20 C 0.2739(9) 0.2597(19) -0.5767(8) 0.128(6) Uani 1 1 d . . . H20 H 0.1963 0.2518 -0.5924 0.154 Uiso 1 1 calc R . . C21 C 0.3421(17) 0.3650(11) -0.5881(7) 0.114(5) Uani 1 1 d . . . H211 H 0.3167 0.4414 -0.6149 0.137 Uiso 1 1 calc R . . C22 C 0.4456(14) 0.3371(12) -0.5549(9) 0.111(4) Uani 1 1 d . . . H221 H 0.5056 0.3904 -0.5536 0.133 Uiso 1 1 calc R . . C23 C 0.4521(10) 0.2211(13) -0.5232(8) 0.096(3) Uani 1 1 d . . . H23 H 0.5177 0.1810 -0.4957 0.115 Uiso 1 1 calc R . . N N 0.6815(8) -0.0970(8) -0.0335(8) 0.109(3) Uani 1 1 d . . . C24 C 0.6353(8) -0.0575(8) -0.1051(8) 0.070(2) Uani 1 1 d . . . C25 C 0.5704(9) -0.0100(8) -0.1969(7) 0.094(3) Uani 1 1 d . . . H251 H 0.4867 0.0189 -0.1585 0.141 Uiso 1 1 calc R . . H252 H 0.5615 -0.0712 -0.2387 0.141 Uiso 1 1 calc R . . H253 H 0.6202 0.0535 -0.2539 0.141 Uiso 1 1 calc R . . P P 0.1894(2) -0.25312(17) -0.55379(16) 0.0546(5) Uani 1 1 d . . . F1 F 0.1235(6) -0.3664(4) -0.5629(4) 0.1005(17) Uani 1 1 d . . . F2 F 0.0533(5) -0.2016(5) -0.4938(5) 0.1168(19) Uani 1 1 d . . . F3 F 0.1760(5) -0.1935(4) -0.6829(4) 0.0954(16) Uani 1 1 d . . . F4 F 0.3236(5) -0.3003(6) -0.6157(5) 0.132(2) Uani 1 1 d . . . F5 F 0.2004(6) -0.3099(5) -0.4249(4) 0.119(2) Uani 1 1 d . . . F6 F 0.2548(5) -0.1390(4) -0.5431(4) 0.1016(16) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt 0.02664(17) 0.01418(14) 0.03337(16) -0.00117(12) -0.00261(13) -0.00072(12) Se1 0.0342(3) 0.0152(3) 0.0402(3) -0.0026(2) -0.0029(3) -0.0016(2) Se2 0.0320(3) 0.0201(3) 0.0372(3) -0.0011(2) 0.0013(2) -0.0019(2) Fe1 0.0379(5) 0.0226(4) 0.0434(5) -0.0016(4) -0.0085(4) 0.0037(4) Fe2 0.0477(6) 0.0359(5) 0.0345(4) 0.0040(4) 0.0007(4) -0.0040(4) C1 0.056(4) 0.031(3) 0.053(4) -0.013(3) -0.021(3) -0.006(3) C2 0.070(5) 0.029(3) 0.043(3) -0.004(3) -0.023(3) -0.009(3) C3 0.090(6) 0.041(4) 0.035(3) -0.010(3) -0.004(3) -0.028(4) C4 0.034(3) 0.021(3) 0.037(3) 0.000(2) -0.001(3) 0.007(2) C5 0.042(4) 0.032(3) 0.059(4) -0.007(3) -0.018(3) 0.008(3) C6 0.045(4) 0.031(3) 0.092(5) -0.003(4) -0.019(4) -0.006(3) C7 0.039(4) 0.041(4) 0.074(5) 0.005(4) 0.008(4) 0.013(3) C8 0.050(4) 0.041(4) 0.044(3) -0.001(3) -0.005(3) 0.017(3) C9 0.050(4) 0.029(3) 0.066(4) 0.007(3) -0.007(4) -0.004(3) C10 0.085(6) 0.055(5) 0.044(4) 0.003(3) -0.009(4) 0.005(5) C11 0.051(5) 0.070(6) 0.109(7) 0.046(5) -0.029(5) 0.000(5) C12 0.072(6) 0.023(3) 0.071(5) 0.017(3) -0.020(5) -0.003(4) C13 0.094(7) 0.017(3) 0.079(5) 0.002(3) 0.008(5) -0.017(4) C14 0.034(3) 0.024(3) 0.028(3) 0.002(2) 0.002(2) 0.001(3) C15 0.043(4) 0.043(4) 0.056(4) -0.003(3) -0.006(3) 0.014(3) C16 0.097(7) 0.023(4) 0.057(4) 0.008(3) 0.018(4) 0.005(4) C17 0.101(7) 0.034(4) 0.055(4) -0.006(3) 0.007(4) -0.028(4) C18 0.054(4) 0.055(4) 0.038(3) -0.002(3) -0.007(3) -0.024(4) C19 0.088(7) 0.064(6) 0.065(5) -0.023(5) 0.024(5) -0.028(6) C20 0.054(6) 0.295(19) 0.049(5) -0.067(9) -0.011(5) -0.010(10) C21 0.166(13) 0.108(9) 0.034(4) 0.009(5) -0.005(7) 0.069(9) C22 0.138(11) 0.101(9) 0.061(6) -0.002(6) 0.028(6) -0.074(9) C23 0.053(6) 0.149(11) 0.064(5) -0.020(7) 0.010(5) 0.038(7) N 0.086(6) 0.123(8) 0.115(7) -0.014(6) -0.030(5) -0.002(6) C24 0.054(6) 0.070(6) 0.071(5) -0.011(5) 0.003(4) -0.011(5) C25 0.089(7) 0.091(7) 0.089(6) 0.001(5) -0.012(6) -0.023(6) P 0.0676(14) 0.0488(11) 0.0519(10) -0.0121(9) -0.0227(10) 0.0011(10) F1 0.149(5) 0.059(3) 0.107(4) -0.014(3) -0.056(4) -0.023(3) F2 0.080(4) 0.150(5) 0.123(4) -0.068(4) -0.011(3) 0.022(4) F3 0.137(4) 0.084(3) 0.069(3) 0.005(3) -0.044(3) -0.015(3) F4 0.087(4) 0.175(6) 0.161(5) -0.098(5) -0.042(4) 0.051(4) F5 0.175(6) 0.114(4) 0.073(3) 0.017(3) -0.063(4) -0.030(4) F6 0.127(4) 0.080(3) 0.106(3) -0.025(3) -0.033(3) -0.039(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt Se1 2.4274(5) . ? Pt Se1 2.4274(5) 2 ? Pt Se2 2.4386(7) 2 ? Pt Se2 2.4386(6) . ? Se1 C4 1.910(6) . ? Se1 C1 1.980(5) . ? Se2 C14 1.894(5) . ? Se2 C3 1.981(6) . ? Fe1 C12 1.933(7) . ? Fe1 C13 1.991(7) . ? Fe1 C11 2.016(7) . ? Fe1 C10 2.017(7) . ? Fe1 C4 2.017(5) . ? Fe1 C6 2.026(6) . ? Fe1 C7 2.031(6) . ? Fe1 C9 2.039(6) . ? Fe1 C8 2.042(6) . ? Fe1 C5 2.046(6) . ? Fe2 C21 2.008(8) . ? Fe2 C22 2.016(9) . ? Fe2 C23 2.019(8) . ? Fe2 C14 2.019(5) . ? Fe2 C17 2.023(7) . ? Fe2 C16 2.027(7) . ? Fe2 C15 2.029(6) . ? Fe2 C20 2.030(8) . ? Fe2 C18 2.032(6) . ? Fe2 C19 2.040(7) . ? C1 C2 1.493(8) . ? C1 H11 0.9700 . ? C1 H12 0.9700 . ? C2 C3 1.498(8) . ? C2 H21 0.9700 . ? C2 H22 0.9700 . ? C3 H31 0.9700 . ? C3 H32 0.9700 . ? C4 C8 1.436(7) . ? C4 C5 1.442(8) . ? C5 C6 1.423(9) . ? C5 H5 0.9300 . ? C6 C7 1.399(9) . ? C6 H6 0.9300 . ? C7 C8 1.402(9) . ? C7 H7 0.9300 . ? C8 H8 0.9300 . ? C9 C10 1.366(9) . ? C9 C13 1.394(9) . ? C9 H9 0.9300 . ? C10 C11 1.436(11) . ? C10 H10 0.9300 . ? C11 C12 1.295(10) . ? C11 H111 0.9300 . ? C12 C13 1.246(10) . ? C12 H121 0.9300 . ? C13 H13 0.9300 . ? C14 C15 1.394(8) . ? C14 C18 1.439(8) . ? C15 C16 1.407(9) . ? C15 H15 0.9300 . ? C16 C17 1.368(11) . ? C16 H16 0.9300 . ? C17 C18 1.415(10) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 C23 1.303(12) . ? C19 C20 1.419(15) . ? C19 H19 0.9300 . ? C20 C21 1.426(16) . ? C20 H20 0.9300 . ? C21 C22 1.300(15) . ? C21 H211 0.9300 . ? C22 C23 1.320(14) . ? C22 H221 0.9300 . ? C23 H23 0.9300 . ? N C24 1.114(10) . ? C24 C25 1.462(11) . ? C25 H251 0.9600 . ? C25 H252 0.9600 . ? C25 H253 0.9600 . ? P F4 1.545(5) . ? P F5 1.564(4) . ? P F1 1.565(5) . ? P F2 1.575(5) . ? P F6 1.577(5) . ? P F3 1.583(4) . ? 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_3 _geom_angle_publ_flag Se1 Pt Se1 180.00(3) . 2 ? Se1 Pt Se2 92.13(2) . 2 ? Se1 Pt Se2 87.87(2) 2 2 ? Se1 Pt Se2 87.87(2) . . ? Se1 Pt Se2 92.13(2) 2 . ? Se2 Pt Se2 180.00(2) 2 . ? C4 Se1 C1 102.4(2) . . ? C4 Se1 Pt 98.89(16) . . ? C1 Se1 Pt 104.36(16) . . ? C14 Se2 C3 98.6(3) . . ? C14 Se2 Pt 108.67(16) . . ? C3 Se2 Pt 103.27(19) . . ? C12 Fe1 C13 37.0(3) . . ? C12 Fe1 C11 38.2(3) . . ? C13 Fe1 C11 65.2(4) . . ? C12 Fe1 C10 65.9(3) . . ? C13 Fe1 C10 66.9(3) . . ? C11 Fe1 C10 41.7(3) . . ? C12 Fe1 C4 159.3(3) . . ? C13 Fe1 C4 125.4(4) . . ? C11 Fe1 C4 160.5(4) . . ? C10 Fe1 C4 123.1(3) . . ? C12 Fe1 C6 124.9(3) . . ? C13 Fe1 C6 158.8(3) . . ? C11 Fe1 C6 106.8(3) . . ? C10 Fe1 C6 121.4(3) . . ? C4 Fe1 C6 68.8(3) . . ? C12 Fe1 C7 110.9(3) . . ? C13 Fe1 C7 125.1(3) . . ? C11 Fe1 C7 121.5(3) . . ? C10 Fe1 C7 157.5(3) . . ? C4 Fe1 C7 68.2(2) . . ? C6 Fe1 C7 40.3(3) . . ? C12 Fe1 C9 64.7(3) . . ? C13 Fe1 C9 40.5(3) . . ? C11 Fe1 C9 67.1(3) . . ? C10 Fe1 C9 39.4(3) . . ? C4 Fe1 C9 109.2(3) . . ? C6 Fe1 C9 157.3(3) . . ? C7 Fe1 C9 161.7(3) . . ? C12 Fe1 C8 124.2(3) . . ? C13 Fe1 C8 110.2(3) . . ? C11 Fe1 C8 156.4(3) . . ? C10 Fe1 C8 160.5(3) . . ? C4 Fe1 C8 41.4(2) . . ? C6 Fe1 C8 68.7(3) . . ? C7 Fe1 C8 40.3(3) . . ? C9 Fe1 C8 125.7(3) . . ? C12 Fe1 C5 158.9(3) . . ? C13 Fe1 C5 160.1(3) . . ? C11 Fe1 C5 122.7(4) . . ? C10 Fe1 C5 106.0(3) . . ? C4 Fe1 C5 41.6(2) . . ? C6 Fe1 C5 40.9(2) . . ? C7 Fe1 C5 68.6(3) . . ? C9 Fe1 C5 122.4(3) . . ? C8 Fe1 C5 70.0(2) . . ? C21 Fe2 C22 37.7(4) . . ? C21 Fe2 C23 64.1(4) . . ? C22 Fe2 C23 38.2(4) . . ? C21 Fe2 C14 166.6(6) . . ? C22 Fe2 C14 155.6(5) . . ? C23 Fe2 C14 125.2(4) . . ? C21 Fe2 C17 114.9(5) . . ? C22 Fe2 C17 106.1(4) . . ? C23 Fe2 C17 127.1(5) . . ? C14 Fe2 C17 68.6(2) . . ? C21 Fe2 C16 105.8(4) . . ? C22 Fe2 C16 123.7(5) . . ? C23 Fe2 C16 160.5(5) . . ? C14 Fe2 C16 68.1(2) . . ? C17 Fe2 C16 39.5(3) . . ? C21 Fe2 C15 127.5(5) . . ? C22 Fe2 C15 161.6(5) . . ? C23 Fe2 C15 158.8(5) . . ? C14 Fe2 C15 40.3(2) . . ? C17 Fe2 C15 67.6(3) . . ? C16 Fe2 C15 40.6(3) . . ? C21 Fe2 C20 41.4(5) . . ? C22 Fe2 C20 66.6(4) . . ? C23 Fe2 C20 66.0(4) . . ? C14 Fe2 C20 129.9(5) . . ? C17 Fe2 C20 150.1(7) . . ? C16 Fe2 C20 118.6(5) . . ? C15 Fe2 C20 109.7(3) . . ? C21 Fe2 C18 148.8(6) . . ? C22 Fe2 C18 118.7(4) . . ? C23 Fe2 C18 111.1(3) . . ? C14 Fe2 C18 41.6(2) . . ? C17 Fe2 C18 40.8(3) . . ? C16 Fe2 C18 68.1(3) . . ? C15 Fe2 C18 68.7(3) . . ? C20 Fe2 C18 168.5(6) . . ? C21 Fe2 C19 66.4(4) . . ? C22 Fe2 C19 64.4(4) . . ? C23 Fe2 C19 37.5(4) . . ? C14 Fe2 C19 114.2(3) . . ? C17 Fe2 C19 163.8(5) . . ? C16 Fe2 C19 156.7(5) . . ? C15 Fe2 C19 125.5(4) . . ? C20 Fe2 C19 40.8(4) . . ? C18 Fe2 C19 130.2(4) . . ? C2 C1 Se1 115.1(4) . . ? C2 C1 H11 108.5 . . ? Se1 C1 H11 108.5 . . ? C2 C1 H12 108.5 . . ? Se1 C1 H12 108.5 . . ? H11 C1 H12 107.5 . . ? C1 C2 C3 116.2(6) . . ? C1 C2 H21 108.2 . . ? C3 C2 H21 108.2 . . ? C1 C2 H22 108.2 . . ? C3 C2 H22 108.2 . . ? H21 C2 H22 107.4 . . ? C2 C3 Se2 116.5(4) . . ? C2 C3 H31 108.2 . . ? Se2 C3 H31 108.2 . . ? C2 C3 H32 108.2 . . ? Se2 C3 H32 108.2 . . ? H31 C3 H32 107.3 . . ? C8 C4 C5 109.1(5) . . ? C8 C4 Se1 129.4(4) . . ? C5 C4 Se1 121.6(4) . . ? C8 C4 Fe1 70.2(3) . . ? C5 C4 Fe1 70.3(3) . . ? Se1 C4 Fe1 126.5(3) . . ? C6 C5 C4 105.7(5) . . ? C6 C5 Fe1 68.8(3) . . ? C4 C5 Fe1 68.1(3) . . ? C6 C5 H5 127.1 . . ? C4 C5 H5 127.1 . . ? Fe1 C5 H5 127.4 . . ? C7 C6 C5 109.0(6) . . ? C7 C6 Fe1 70.0(4) . . ? C5 C6 Fe1 70.3(4) . . ? C7 C6 H6 125.5 . . ? C5 C6 H6 125.5 . . ? Fe1 C6 H6 125.7 . . ? C6 C7 C8 110.1(6) . . ? C6 C7 Fe1 69.6(4) . . ? C8 C7 Fe1 70.3(4) . . ? C6 C7 H7 124.9 . . ? C8 C7 H7 124.9 . . ? Fe1 C7 H7 126.8 . . ? C7 C8 C4 106.2(5) . . ? C7 C8 Fe1 69.5(4) . . ? C4 C8 Fe1 68.4(3) . . ? C7 C8 H8 126.9 . . ? C4 C8 H8 126.9 . . ? Fe1 C8 H8 126.8 . . ? C10 C9 C13 106.3(7) . . ? C10 C9 Fe1 69.4(4) . . ? C13 C9 Fe1 67.9(4) . . ? C10 C9 H9 126.9 . . ? C13 C9 H9 126.9 . . ? Fe1 C9 H9 127.3 . . ? C9 C10 C11 106.3(7) . . ? C9 C10 Fe1 71.2(4) . . ? C11 C10 Fe1 69.1(4) . . ? C9 C10 H10 126.9 . . ? C11 C10 H10 126.9 . . ? Fe1 C10 H10 124.4 . . ? C12 C11 C10 103.7(8) . . ? C12 C11 Fe1 67.4(4) . . ? C10 C11 Fe1 69.1(4) . . ? C12 C11 H111 128.1 . . ? C10 C11 H111 128.1 . . ? Fe1 C11 H111 126.8 . . ? C13 C12 C11 116.4(9) . . ? C13 C12 Fe1 74.0(5) . . ? C11 C12 Fe1 74.4(5) . . ? C13 C12 H121 121.8 . . ? C11 C12 H121 121.8 . . ? Fe1 C12 H121 121.1 . . ? C12 C13 C9 107.2(8) . . ? C12 C13 Fe1 69.0(5) . . ? C9 C13 Fe1 71.6(4) . . ? C12 C13 H13 126.4 . . ? C9 C13 H13 126.4 . . ? Fe1 C13 H13 124.6 . . ? C15 C14 C18 107.9(5) . . ? C15 C14 Se2 129.7(5) . . ? C18 C14 Se2 122.3(4) . . ? C15 C14 Fe2 70.2(3) . . ? C18 C14 Fe2 69.7(3) . . ? Se2 C14 Fe2 127.7(3) . . ? C14 C15 C16 108.1(6) . . ? C14 C15 Fe2 69.5(3) . . ? C16 C15 Fe2 69.6(4) . . ? C14 C15 H15 126.0 . . ? C16 C15 H15 126.0 . . ? Fe2 C15 H15 126.5 . . ? C17 C16 C15 108.6(7) . . ? C17 C16 Fe2 70.1(4) . . ? C15 C16 Fe2 69.8(4) . . ? C17 C16 H16 125.7 . . ? C15 C16 H16 125.7 . . ? Fe2 C16 H16 126.0 . . ? C16 C17 C18 109.5(7) . . ? C16 C17 Fe2 70.4(4) . . ? C18 C17 Fe2 69.9(4) . . ? C16 C17 H17 125.2 . . ? C18 C17 H17 125.2 . . ? Fe2 C17 H17 126.0 . . ? C17 C18 C14 105.8(6) . . ? C17 C18 Fe2 69.3(4) . . ? C14 C18 Fe2 68.7(3) . . ? C17 C18 H18 127.1 . . ? C14 C18 H18 127.1 . . ? Fe2 C18 H18 126.5 . . ? C23 C19 C20 108.2(10) . . ? C23 C19 Fe2 70.4(5) . . ? C20 C19 Fe2 69.2(5) . . ? C23 C19 H19 125.9 . . ? C20 C19 H19 125.9 . . ? Fe2 C19 H19 126.0 . . ? C19 C20 C21 102.4(8) . . ? C19 C20 Fe2 70.0(5) . . ? C21 C20 Fe2 68.5(5) . . ? C19 C20 H20 128.8 . . ? C21 C20 H20 128.8 . . ? Fe2 C20 H20 124.5 . . ? C22 C21 C20 109.0(10) . . ? C22 C21 Fe2 71.5(5) . . ? C20 C21 Fe2 70.1(5) . . ? C22 C21 H211 125.5 . . ? C20 C21 H211 125.5 . . ? Fe2 C21 H211 124.5 . . ? C21 C22 C23 109.3(11) . . ? C21 C22 Fe2 70.8(6) . . ? C23 C22 Fe2 71.0(5) . . ? C21 C22 H221 125.3 . . ? C23 C22 H221 125.3 . . ? Fe2 C22 H221 124.4 . . ? C19 C23 C22 111.0(11) . . ? C19 C23 Fe2 72.1(5) . . ? C22 C23 Fe2 70.8(6) . . ? C19 C23 H23 124.5 . . ? C22 C23 H23 124.5 . . ? Fe2 C23 H23 124.2 . . ? N C24 C25 177.4(10) . . ? C24 C25 H251 109.5 . . ? C24 C25 H252 109.5 . . ? H251 C25 H252 109.5 . . ? C24 C25 H253 109.5 . . ? H251 C25 H253 109.5 . . ? H252 C25 H253 109.5 . . ? F4 P F5 91.7(3) . . ? F4 P F1 91.1(3) . . ? F5 P F1 91.7(3) . . ? F4 P F2 178.3(4) . . ? F5 P F2 89.7(3) . . ? F1 P F2 89.8(3) . . ? F4 P F6 89.4(3) . . ? F5 P F6 87.8(3) . . ? F1 P F6 179.3(3) . . ? F2 P F6 89.7(3) . . ? F4 P F3 89.5(3) . . ? F5 P F3 178.7(3) . . ? F1 P F3 88.8(2) . . ? F2 P F3 89.1(3) . . ? F6 P F3 91.6(3) . . ? 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 Se1 Pt Se1 C4 -65(19) 2 . . . ? Se2 Pt Se1 C4 -132.93(16) 2 . . . ? Se2 Pt Se1 C4 47.07(16) . . . . ? Se1 Pt Se1 C1 -170(20) 2 . . . ? Se2 Pt Se1 C1 121.8(2) 2 . . . ? Se2 Pt Se1 C1 -58.2(2) . . . . ? Se1 Pt Se2 C14 160.53(18) . . . . ? Se1 Pt Se2 C14 -19.47(18) 2 . . . ? Se2 Pt Se2 C14 -132(44) 2 . . . ? Se1 Pt Se2 C3 56.5(2) . . . . ? Se1 Pt Se2 C3 -123.5(2) 2 . . . ? Se2 Pt Se2 C3 124(44) 2 . . . ? C4 Se1 C1 C2 -93.8(5) . . . . ? Pt Se1 C1 C2 8.9(5) . . . . ? Se1 C1 C2 C3 69.5(6) . . . . ? C1 C2 C3 Se2 -71.5(6) . . . . ? C14 Se2 C3 C2 -118.1(5) . . . . ? Pt Se2 C3 C2 -6.5(5) . . . . ? C1 Se1 C4 C8 -19.5(5) . . . . ? Pt Se1 C4 C8 -126.4(5) . . . . ? C1 Se1 C4 C5 159.1(4) . . . . ? Pt Se1 C4 C5 52.2(4) . . . . ? C1 Se1 C4 Fe1 -113.1(3) . . . . ? Pt Se1 C4 Fe1 140.0(3) . . . . ? C12 Fe1 C4 C8 -53.6(9) . . . . ? C13 Fe1 C4 C8 -80.4(5) . . . . ? C11 Fe1 C4 C8 161.8(9) . . . . ? C10 Fe1 C4 C8 -164.0(4) . . . . ? C6 Fe1 C4 C8 81.5(4) . . . . ? C7 Fe1 C4 C8 38.0(4) . . . . ? C9 Fe1 C4 C8 -122.7(4) . . . . ? C5 Fe1 C4 C8 119.8(5) . . . . ? C12 Fe1 C4 C5 -173.4(8) . . . . ? C13 Fe1 C4 C5 159.7(4) . . . . ? C11 Fe1 C4 C5 42.0(10) . . . . ? C10 Fe1 C4 C5 76.1(4) . . . . ? C6 Fe1 C4 C5 -38.4(4) . . . . ? C7 Fe1 C4 C5 -81.9(4) . . . . ? C9 Fe1 C4 C5 117.5(4) . . . . ? C8 Fe1 C4 C5 -119.8(5) . . . . ? C12 Fe1 C4 Se1 71.3(9) . . . . ? C13 Fe1 C4 Se1 44.5(5) . . . . ? C11 Fe1 C4 Se1 -73.3(10) . . . . ? C10 Fe1 C4 Se1 -39.1(5) . . . . ? C6 Fe1 C4 Se1 -153.6(4) . . . . ? C7 Fe1 C4 Se1 162.9(4) . . . . ? C9 Fe1 C4 Se1 2.3(4) . . . . ? C8 Fe1 C4 Se1 124.9(5) . . . . ? C5 Fe1 C4 Se1 -115.2(5) . . . . ? C8 C4 C5 C6 -0.9(6) . . . . ? Se1 C4 C5 C6 -179.7(4) . . . . ? Fe1 C4 C5 C6 58.8(4) . . . . ? C8 C4 C5 Fe1 -59.7(4) . . . . ? Se1 C4 C5 Fe1 121.4(4) . . . . ? C12 Fe1 C5 C6 55.6(10) . . . . ? C13 Fe1 C5 C6 -174.3(8) . . . . ? C11 Fe1 C5 C6 77.5(5) . . . . ? C10 Fe1 C5 C6 119.8(5) . . . . ? C4 Fe1 C5 C6 -117.9(5) . . . . ? C7 Fe1 C5 C6 -37.1(4) . . . . ? C9 Fe1 C5 C6 159.4(4) . . . . ? C8 Fe1 C5 C6 -80.3(4) . . . . ? C12 Fe1 C5 C4 173.5(8) . . . . ? C13 Fe1 C5 C4 -56.3(10) . . . . ? C11 Fe1 C5 C4 -164.6(4) . . . . ? C10 Fe1 C5 C4 -122.3(4) . . . . ? C6 Fe1 C5 C4 117.9(5) . . . . ? C7 Fe1 C5 C4 80.8(4) . . . . ? C9 Fe1 C5 C4 -82.7(4) . . . . ? C8 Fe1 C5 C4 37.6(3) . . . . ? C4 C5 C6 C7 1.1(7) . . . . ? Fe1 C5 C6 C7 59.6(5) . . . . ? C4 C5 C6 Fe1 -58.4(4) . . . . ? C12 Fe1 C6 C7 81.4(5) . . . . ? C13 Fe1 C6 C7 54.8(11) . . . . ? C11 Fe1 C6 C7 119.2(5) . . . . ? C10 Fe1 C6 C7 162.4(4) . . . . ? C4 Fe1 C6 C7 -80.9(4) . . . . ? C9 Fe1 C6 C7 -170.1(6) . . . . ? C8 Fe1 C6 C7 -36.3(4) . . . . ? C5 Fe1 C6 C7 -119.8(6) . . . . ? C12 Fe1 C6 C5 -158.8(4) . . . . ? C13 Fe1 C6 C5 174.6(8) . . . . ? C11 Fe1 C6 C5 -120.9(5) . . . . ? C10 Fe1 C6 C5 -77.8(5) . . . . ? C4 Fe1 C6 C5 39.0(4) . . . . ? C7 Fe1 C6 C5 119.8(6) . . . . ? C9 Fe1 C6 C5 -50.2(9) . . . . ? C8 Fe1 C6 C5 83.6(4) . . . . ? C5 C6 C7 C8 -1.0(8) . . . . ? Fe1 C6 C7 C8 58.7(5) . . . . ? C5 C6 C7 Fe1 -59.7(4) . . . . ? C12 Fe1 C7 C6 -119.7(5) . . . . ? C13 Fe1 C7 C6 -158.8(5) . . . . ? C11 Fe1 C7 C6 -78.5(6) . . . . ? C10 Fe1 C7 C6 -42.4(9) . . . . ? C4 Fe1 C7 C6 82.5(4) . . . . ? C9 Fe1 C7 C6 167.7(8) . . . . ? C8 Fe1 C7 C6 121.5(6) . . . . ? C5 Fe1 C7 C6 37.6(4) . . . . ? C12 Fe1 C7 C8 118.7(4) . . . . ? C13 Fe1 C7 C8 79.7(5) . . . . ? C11 Fe1 C7 C8 160.0(5) . . . . ? C10 Fe1 C7 C8 -163.9(7) . . . . ? C4 Fe1 C7 C8 -39.0(4) . . . . ? C6 Fe1 C7 C8 -121.5(6) . . . . ? C9 Fe1 C7 C8 46.2(10) . . . . ? C5 Fe1 C7 C8 -83.9(4) . . . . ? C6 C7 C8 C4 0.4(7) . . . . ? Fe1 C7 C8 C4 58.8(4) . . . . ? C6 C7 C8 Fe1 -58.3(5) . . . . ? C5 C4 C8 C7 0.3(7) . . . . ? Se1 C4 C8 C7 179.0(4) . . . . ? Fe1 C4 C8 C7 -59.5(4) . . . . ? C5 C4 C8 Fe1 59.8(4) . . . . ? Se1 C4 C8 Fe1 -121.5(5) . . . . ? C12 Fe1 C8 C7 -82.2(5) . . . . ? C13 Fe1 C8 C7 -121.0(5) . . . . ? C11 Fe1 C8 C7 -47.0(10) . . . . ? C10 Fe1 C8 C7 161.5(8) . . . . ? C4 Fe1 C8 C7 117.9(5) . . . . ? C6 Fe1 C8 C7 36.3(4) . . . . ? C9 Fe1 C8 C7 -163.8(4) . . . . ? C5 Fe1 C8 C7 80.1(4) . . . . ? C12 Fe1 C8 C4 159.9(4) . . . . ? C13 Fe1 C8 C4 121.1(4) . . . . ? C11 Fe1 C8 C4 -164.9(8) . . . . ? C10 Fe1 C8 C4 43.5(10) . . . . ? C6 Fe1 C8 C4 -81.6(4) . . . . ? C7 Fe1 C8 C4 -117.9(5) . . . . ? C9 Fe1 C8 C4 78.3(4) . . . . ? C5 Fe1 C8 C4 -37.8(3) . . . . ? C12 Fe1 C9 C10 82.2(5) . . . . ? C13 Fe1 C9 C10 118.4(7) . . . . ? C11 Fe1 C9 C10 40.3(5) . . . . ? C4 Fe1 C9 C10 -119.2(4) . . . . ? C6 Fe1 C9 C10 -38.5(9) . . . . ? C7 Fe1 C9 C10 162.4(8) . . . . ? C8 Fe1 C9 C10 -162.5(4) . . . . ? C5 Fe1 C9 C10 -75.0(5) . . . . ? C12 Fe1 C9 C13 -36.2(5) . . . . ? C11 Fe1 C9 C13 -78.1(6) . . . . ? C10 Fe1 C9 C13 -118.4(7) . . . . ? C4 Fe1 C9 C13 122.4(5) . . . . ? C6 Fe1 C9 C13 -156.8(8) . . . . ? C7 Fe1 C9 C13 44.0(11) . . . . ? C8 Fe1 C9 C13 79.1(6) . . . . ? C5 Fe1 C9 C13 166.6(5) . . . . ? C13 C9 C10 C11 -2.4(8) . . . . ? Fe1 C9 C10 C11 -60.6(5) . . . . ? C13 C9 C10 Fe1 58.1(4) . . . . ? C12 Fe1 C10 C9 -78.9(5) . . . . ? C13 Fe1 C10 C9 -38.4(5) . . . . ? C11 Fe1 C10 C9 -116.5(7) . . . . ? C4 Fe1 C10 C9 79.8(5) . . . . ? C6 Fe1 C10 C9 163.6(4) . . . . ? C7 Fe1 C10 C9 -165.6(7) . . . . ? C8 Fe1 C10 C9 46.9(10) . . . . ? C5 Fe1 C10 C9 121.9(4) . . . . ? C12 Fe1 C10 C11 37.6(5) . . . . ? C13 Fe1 C10 C11 78.1(6) . . . . ? C4 Fe1 C10 C11 -163.6(5) . . . . ? C6 Fe1 C10 C11 -79.8(6) . . . . ? C7 Fe1 C10 C11 -49.1(10) . . . . ? C9 Fe1 C10 C11 116.5(7) . . . . ? C8 Fe1 C10 C11 163.4(8) . . . . ? C5 Fe1 C10 C11 -121.6(6) . . . . ? C9 C10 C11 C12 3.0(8) . . . . ? Fe1 C10 C11 C12 -58.9(5) . . . . ? C9 C10 C11 Fe1 61.9(5) . . . . ? C13 Fe1 C11 C12 33.3(5) . . . . ? C10 Fe1 C11 C12 115.7(8) . . . . ? C4 Fe1 C11 C12 160.7(8) . . . . ? C6 Fe1 C11 C12 -125.6(6) . . . . ? C7 Fe1 C11 C12 -84.1(6) . . . . ? C9 Fe1 C11 C12 77.7(6) . . . . ? C8 Fe1 C11 C12 -50.4(11) . . . . ? C5 Fe1 C11 C12 -167.5(5) . . . . ? C12 Fe1 C11 C10 -115.7(8) . . . . ? C13 Fe1 C11 C10 -82.4(5) . . . . ? C4 Fe1 C11 C10 45.0(12) . . . . ? C6 Fe1 C11 C10 118.7(5) . . . . ? C7 Fe1 C11 C10 160.2(5) . . . . ? C9 Fe1 C11 C10 -38.0(4) . . . . ? C8 Fe1 C11 C10 -166.2(7) . . . . ? C5 Fe1 C11 C10 76.8(6) . . . . ? C10 C11 C12 C13 -2.7(9) . . . . ? Fe1 C11 C12 C13 -62.8(6) . . . . ? C10 C11 C12 Fe1 60.1(5) . . . . ? C11 Fe1 C12 C13 124.0(8) . . . . ? C10 Fe1 C12 C13 83.0(6) . . . . ? C4 Fe1 C12 C13 -37.8(11) . . . . ? C6 Fe1 C12 C13 -164.4(5) . . . . ? C7 Fe1 C12 C13 -121.1(6) . . . . ? C9 Fe1 C12 C13 39.5(5) . . . . ? C8 Fe1 C12 C13 -77.8(6) . . . . ? C5 Fe1 C12 C13 154.4(7) . . . . ? C13 Fe1 C12 C11 -124.0(8) . . . . ? C10 Fe1 C12 C11 -41.0(5) . . . . ? C4 Fe1 C12 C11 -161.8(7) . . . . ? C6 Fe1 C12 C11 71.6(6) . . . . ? C7 Fe1 C12 C11 114.8(6) . . . . ? C9 Fe1 C12 C11 -84.5(6) . . . . ? C8 Fe1 C12 C11 158.1(5) . . . . ? C5 Fe1 C12 C11 30.4(12) . . . . ? C11 C12 C13 C9 1.2(9) . . . . ? Fe1 C12 C13 C9 -61.8(5) . . . . ? C11 C12 C13 Fe1 63.0(6) . . . . ? C10 C9 C13 C12 0.9(8) . . . . ? Fe1 C9 C13 C12 60.1(5) . . . . ? C10 C9 C13 Fe1 -59.1(5) . . . . ? C11 Fe1 C13 C12 -34.4(5) . . . . ? C10 Fe1 C13 C12 -80.2(6) . . . . ? C4 Fe1 C13 C12 164.6(5) . . . . ? C6 Fe1 C13 C12 37.6(12) . . . . ? C7 Fe1 C13 C12 77.9(6) . . . . ? C9 Fe1 C13 C12 -117.5(8) . . . . ? C8 Fe1 C13 C12 120.6(5) . . . . ? C5 Fe1 C13 C12 -152.8(8) . . . . ? C12 Fe1 C13 C9 117.5(8) . . . . ? C11 Fe1 C13 C9 83.2(5) . . . . ? C10 Fe1 C13 C9 37.3(4) . . . . ? C4 Fe1 C13 C9 -77.9(5) . . . . ? C6 Fe1 C13 C9 155.2(8) . . . . ? C7 Fe1 C13 C9 -164.5(4) . . . . ? C8 Fe1 C13 C9 -121.9(5) . . . . ? C5 Fe1 C13 C9 -35.2(12) . . . . ? C3 Se2 C14 C15 41.2(6) . . . . ? Pt Se2 C14 C15 -66.0(5) . . . . ? C3 Se2 C14 C18 -141.9(5) . . . . ? Pt Se2 C14 C18 110.8(4) . . . . ? C3 Se2 C14 Fe2 -53.7(4) . . . . ? Pt Se2 C14 Fe2 -161.0(3) . . . . ? C21 Fe2 C14 C15 -27.5(18) . . . . ? C22 Fe2 C14 C15 161.8(9) . . . . ? C23 Fe2 C14 C15 -158.7(6) . . . . ? C17 Fe2 C14 C15 80.2(5) . . . . ? C16 Fe2 C14 C15 37.6(4) . . . . ? C20 Fe2 C14 C15 -72.1(8) . . . . ? C18 Fe2 C14 C15 118.8(5) . . . . ? C19 Fe2 C14 C15 -117.1(5) . . . . ? C21 Fe2 C14 C18 -146.3(17) . . . . ? C22 Fe2 C14 C18 43.0(10) . . . . ? C23 Fe2 C14 C18 82.5(6) . . . . ? C17 Fe2 C14 C18 -38.6(4) . . . . ? C16 Fe2 C14 C18 -81.2(4) . . . . ? C15 Fe2 C14 C18 -118.8(5) . . . . ? C20 Fe2 C14 C18 169.1(7) . . . . ? C19 Fe2 C14 C18 124.0(5) . . . . ? C21 Fe2 C14 Se2 98.0(17) . . . . ? C22 Fe2 C14 Se2 -72.7(10) . . . . ? C23 Fe2 C14 Se2 -33.2(7) . . . . ? C17 Fe2 C14 Se2 -154.3(5) . . . . ? C16 Fe2 C14 Se2 163.1(5) . . . . ? C15 Fe2 C14 Se2 125.5(6) . . . . ? C20 Fe2 C14 Se2 53.4(8) . . . . ? C18 Fe2 C14 Se2 -115.7(5) . . . . ? C19 Fe2 C14 Se2 8.3(6) . . . . ? C18 C14 C15 C16 0.6(7) . . . . ? Se2 C14 C15 C16 177.7(4) . . . . ? Fe2 C14 C15 C16 -59.1(4) . . . . ? C18 C14 C15 Fe2 59.7(4) . . . . ? Se2 C14 C15 Fe2 -123.1(5) . . . . ? C21 Fe2 C15 C14 172.2(6) . . . . ? C22 Fe2 C15 C14 -156.0(12) . . . . ? C23 Fe2 C15 C14 55.0(10) . . . . ? C17 Fe2 C15 C14 -82.8(4) . . . . ? C16 Fe2 C15 C14 -119.5(6) . . . . ? C20 Fe2 C15 C14 129.2(7) . . . . ? C18 Fe2 C15 C14 -38.6(3) . . . . ? C19 Fe2 C15 C14 86.3(6) . . . . ? C21 Fe2 C15 C16 -68.3(8) . . . . ? C22 Fe2 C15 C16 -36.5(14) . . . . ? C23 Fe2 C15 C16 174.5(9) . . . . ? C14 Fe2 C15 C16 119.5(6) . . . . ? C17 Fe2 C15 C16 36.7(5) . . . . ? C20 Fe2 C15 C16 -111.3(8) . . . . ? C18 Fe2 C15 C16 80.8(5) . . . . ? C19 Fe2 C15 C16 -154.2(6) . . . . ? C14 C15 C16 C17 -0.5(8) . . . . ? Fe2 C15 C16 C17 -59.5(5) . . . . ? C14 C15 C16 Fe2 59.0(4) . . . . ? C21 Fe2 C16 C17 -110.2(7) . . . . ? C22 Fe2 C16 C17 -73.4(7) . . . . ? C23 Fe2 C16 C17 -54.4(12) . . . . ? C14 Fe2 C16 C17 82.4(4) . . . . ? C15 Fe2 C16 C17 119.7(6) . . . . ? C20 Fe2 C16 C17 -153.0(6) . . . . ? C18 Fe2 C16 C17 37.4(4) . . . . ? C19 Fe2 C16 C17 -177.0(7) . . . . ? C21 Fe2 C16 C15 130.1(7) . . . . ? C22 Fe2 C16 C15 166.9(6) . . . . ? C23 Fe2 C16 C15 -174.1(10) . . . . ? C14 Fe2 C16 C15 -37.3(4) . . . . ? C17 Fe2 C16 C15 -119.7(6) . . . . ? C20 Fe2 C16 C15 87.3(7) . . . . ? C18 Fe2 C16 C15 -82.3(4) . . . . ? C19 Fe2 C16 C15 63.3(9) . . . . ? C15 C16 C17 C18 0.2(8) . . . . ? Fe2 C16 C17 C18 -59.1(5) . . . . ? C15 C16 C17 Fe2 59.3(5) . . . . ? C21 Fe2 C17 C16 84.7(7) . . . . ? C22 Fe2 C17 C16 123.9(7) . . . . ? C23 Fe2 C17 C16 160.1(5) . . . . ? C14 Fe2 C17 C16 -81.3(4) . . . . ? C15 Fe2 C17 C16 -37.7(4) . . . . ? C20 Fe2 C17 C16 53.1(9) . . . . ? C18 Fe2 C17 C16 -120.5(6) . . . . ? C19 Fe2 C17 C16 175.8(10) . . . . ? C21 Fe2 C17 C18 -154.8(6) . . . . ? C22 Fe2 C17 C18 -115.5(7) . . . . ? C23 Fe2 C17 C18 -79.4(6) . . . . ? C14 Fe2 C17 C18 39.3(4) . . . . ? C16 Fe2 C17 C18 120.5(6) . . . . ? C15 Fe2 C17 C18 82.8(4) . . . . ? C20 Fe2 C17 C18 173.6(7) . . . . ? C19 Fe2 C17 C18 -63.7(12) . . . . ? C16 C17 C18 C14 0.1(7) . . . . ? Fe2 C17 C18 C14 -59.3(4) . . . . ? C16 C17 C18 Fe2 59.4(5) . . . . ? C15 C14 C18 C17 -0.4(6) . . . . ? Se2 C14 C18 C17 -177.9(4) . . . . ? Fe2 C14 C18 C17 59.6(4) . . . . ? C15 C14 C18 Fe2 -60.1(4) . . . . ? Se2 C14 C18 Fe2 122.5(4) . . . . ? C21 Fe2 C18 C17 48.2(9) . . . . ? C22 Fe2 C18 C17 81.3(7) . . . . ? C23 Fe2 C18 C17 122.8(7) . . . . ? C14 Fe2 C18 C17 -117.4(6) . . . . ? C16 Fe2 C18 C17 -36.2(5) . . . . ? C15 Fe2 C18 C17 -80.0(5) . . . . ? C20 Fe2 C18 C17 -163.9(17) . . . . ? C19 Fe2 C18 C17 160.9(6) . . . . ? C21 Fe2 C18 C14 165.6(7) . . . . ? C22 Fe2 C18 C14 -161.2(6) . . . . ? C23 Fe2 C18 C14 -119.7(6) . . . . ? C17 Fe2 C18 C14 117.4(6) . . . . ? C16 Fe2 C18 C14 81.3(4) . . . . ? C15 Fe2 C18 C14 37.4(3) . . . . ? C20 Fe2 C18 C14 -46.5(19) . . . . ? C19 Fe2 C18 C14 -81.7(5) . . . . ? C21 Fe2 C19 C23 77.6(7) . . . . ? C22 Fe2 C19 C23 36.1(7) . . . . ? C14 Fe2 C19 C23 -117.0(7) . . . . ? C17 Fe2 C19 C23 -20.8(15) . . . . ? C16 Fe2 C19 C23 152.4(8) . . . . ? C15 Fe2 C19 C23 -162.0(6) . . . . ? C20 Fe2 C19 C23 119.2(9) . . . . ? C18 Fe2 C19 C23 -70.9(7) . . . . ? C21 Fe2 C19 C20 -41.6(6) . . . . ? C22 Fe2 C19 C20 -83.1(7) . . . . ? C23 Fe2 C19 C20 -119.2(9) . . . . ? C14 Fe2 C19 C20 123.8(7) . . . . ? C17 Fe2 C19 C20 -140.0(13) . . . . ? C16 Fe2 C19 C20 33.2(11) . . . . ? C15 Fe2 C19 C20 78.8(7) . . . . ? C18 Fe2 C19 C20 169.8(7) . . . . ? C23 C19 C20 C21 1.4(9) . . . . ? Fe2 C19 C20 C21 61.3(6) . . . . ? C23 C19 C20 Fe2 -59.9(6) . . . . ? C21 Fe2 C20 C19 113.0(8) . . . . ? C22 Fe2 C20 C19 77.4(6) . . . . ? C23 Fe2 C20 C19 35.5(5) . . . . ? C14 Fe2 C20 C19 -81.3(6) . . . . ? C17 Fe2 C20 C19 158.9(7) . . . . ? C16 Fe2 C20 C19 -165.7(6) . . . . ? C15 Fe2 C20 C19 -122.1(6) . . . . ? C18 Fe2 C20 C19 -42.4(19) . . . . ? C22 Fe2 C20 C21 -35.6(6) . . . . ? C23 Fe2 C20 C21 -77.4(7) . . . . ? C14 Fe2 C20 C21 165.8(6) . . . . ? C17 Fe2 C20 C21 45.9(11) . . . . ? C16 Fe2 C20 C21 81.3(8) . . . . ? C15 Fe2 C20 C21 125.0(8) . . . . ? C18 Fe2 C20 C21 -155.4(15) . . . . ? C19 Fe2 C20 C21 -113.0(8) . . . . ? C19 C20 C21 C22 -1.2(10) . . . . ? Fe2 C20 C21 C22 61.2(7) . . . . ? C19 C20 C21 Fe2 -62.4(5) . . . . ? C23 Fe2 C21 C22 -36.8(7) . . . . ? C14 Fe2 C21 C22 -173.7(12) . . . . ? C17 Fe2 C21 C22 84.1(8) . . . . ? C16 Fe2 C21 C22 125.3(8) . . . . ? C15 Fe2 C21 C22 164.2(7) . . . . ? C20 Fe2 C21 C22 -119.1(10) . . . . ? C18 Fe2 C21 C22 51.6(11) . . . . ? C19 Fe2 C21 C22 -78.1(7) . . . . ? C22 Fe2 C21 C20 119.1(10) . . . . ? C23 Fe2 C21 C20 82.3(7) . . . . ? C14 Fe2 C21 C20 -54.6(17) . . . . ? C17 Fe2 C21 C20 -156.7(8) . . . . ? C16 Fe2 C21 C20 -115.6(8) . . . . ? C15 Fe2 C21 C20 -76.7(8) . . . . ? C18 Fe2 C21 C20 170.7(8) . . . . ? C19 Fe2 C21 C20 41.0(6) . . . . ? C20 C21 C22 C23 0.5(12) . . . . ? Fe2 C21 C22 C23 60.9(7) . . . . ? C20 C21 C22 Fe2 -60.4(7) . . . . ? C23 Fe2 C22 C21 119.4(11) . . . . ? C14 Fe2 C22 C21 176.5(7) . . . . ? C17 Fe2 C22 C21 -110.1(9) . . . . ? C16 Fe2 C22 C21 -70.8(9) . . . . ? C15 Fe2 C22 C21 -43.1(15) . . . . ? C20 Fe2 C22 C21 39.0(8) . . . . ? C18 Fe2 C22 C21 -152.4(8) . . . . ? C19 Fe2 C22 C21 84.0(8) . . . . ? C21 Fe2 C22 C23 -119.4(11) . . . . ? C14 Fe2 C22 C23 57.1(12) . . . . ? C17 Fe2 C22 C23 130.5(8) . . . . ? C16 Fe2 C22 C23 169.8(7) . . . . ? C15 Fe2 C22 C23 -162.4(9) . . . . ? C20 Fe2 C22 C23 -80.4(8) . . . . ? C18 Fe2 C22 C23 88.2(8) . . . . ? C19 Fe2 C22 C23 -35.4(7) . . . . ? C20 C19 C23 C22 -1.2(10) . . . . ? Fe2 C19 C23 C22 -60.4(7) . . . . ? C20 C19 C23 Fe2 59.2(6) . . . . ? C21 C22 C23 C19 0.4(12) . . . . ? Fe2 C22 C23 C19 61.2(6) . . . . ? C21 C22 C23 Fe2 -60.7(8) . . . . ? C21 Fe2 C23 C19 -84.4(7) . . . . ? C22 Fe2 C23 C19 -120.7(10) . . . . ? C14 Fe2 C23 C19 84.4(7) . . . . ? C17 Fe2 C23 C19 172.9(6) . . . . ? C16 Fe2 C23 C19 -146.7(11) . . . . ? C15 Fe2 C23 C19 44.0(12) . . . . ? C20 Fe2 C23 C19 -38.6(7) . . . . ? C18 Fe2 C23 C19 129.3(7) . . . . ? C21 Fe2 C23 C22 36.3(7) . . . . ? C14 Fe2 C23 C22 -154.8(7) . . . . ? C17 Fe2 C23 C22 -66.4(9) . . . . ? C16 Fe2 C23 C22 -26.0(16) . . . . ? C15 Fe2 C23 C22 164.7(9) . . . . ? C20 Fe2 C23 C22 82.1(8) . . . . ? C18 Fe2 C23 C22 -110.0(8) . . . . ? C19 Fe2 C23 C22 120.7(10) . . . . ? ######################################################## # END of CIF ######################################################## # Attachment 'Js12(1).cif' #============================================================================ data_js12 _database_code_depnum_ccdc_archive 'CCDC 601973' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C23 H24 Fe2 Pd0.50 Se2 +, F6 P1 -, C2 H3 N' _chemical_formula_sum 'C25 H27 F6 Fe2 N P Pd0.50 Se2' _chemical_formula_weight 809.27 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.8970(10) _cell_length_b 11.5410(10) _cell_length_c 11.7510(10) _cell_angle_alpha 78.950(10) _cell_angle_beta 72.880(10) _cell_angle_gamma 86.510(10) _cell_volume 1386.2(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1877 _cell_measurement_theta_min 4.8 _cell_measurement_theta_max 26.6 _exptl_crystal_description prism _exptl_crystal_colour blu _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.939 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 792 _exptl_absorpt_coefficient_mu 4.101 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.709 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1986)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction CCD diffractometer' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 7422 _diffrn_reflns_av_R_equivalents 0.0164 _diffrn_reflns_av_sigmaI/netI 0.0446 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 4.79 _diffrn_reflns_theta_max 26.62 _diffrn_reflns_theta_full 26.62 _diffrn_measured_fraction_theta_max 0.818 _diffrn_measured_fraction_theta_full 0.818 _reflns_number_total 4758 _reflns_number_gt 3342 _reflns_threshold_expression I>2sigma(I) _computing_data_collection 'Oxford Diffraction software' _computing_cell_refinement 'Oxford Diffraction software' _computing_data_reduction 'Oxford Diffraction software' _computing_structure_solution 'SIR97 (Giacovazzo et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1997)' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4758 _refine_ls_number_parameters 341 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0424 _refine_ls_R_factor_gt 0.0311 _refine_ls_wR_factor_ref 0.0732 _refine_ls_wR_factor_gt 0.0705 _refine_ls_goodness_of_fit_ref 0.887 _refine_ls_restrained_S_all 0.887 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.920 _refine_diff_density_min -0.449 _refine_diff_density_rms 0.080 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pd Pd 0.0000 0.0000 0.0000 0.03125(12) Uani 1 2 d S . . Se1 Se -0.00247(4) -0.20373(3) -0.02811(3) 0.03831(12) Uani 1 1 d . . . Se2 Se 0.18151(4) 0.03482(3) -0.18519(3) 0.03851(12) Uani 1 1 d . . . Fe1 Fe 0.25646(6) -0.39002(5) 0.00406(5) 0.04154(16) Uani 1 1 d . . . Fe2 Fe 0.29170(6) 0.28115(5) -0.41499(5) 0.04872(18) Uani 1 1 d . . . C1 C -0.0260(5) -0.1894(4) -0.1909(4) 0.0480(11) Uani 1 1 d . . . H11 H 0.0397 -0.2363 -0.2375 0.058 Uiso 1 1 calc R . . H12 H -0.1086 -0.2226 -0.1821 0.058 Uiso 1 1 calc R . . C2 C -0.0198(5) -0.0648(4) -0.2614(4) 0.0498(11) Uani 1 1 d . . . H21 H -0.0528 -0.0644 -0.3296 0.060 Uiso 1 1 calc R . . H22 H -0.0759 -0.0152 -0.2098 0.060 Uiso 1 1 calc R . . C3 C 0.1119(5) -0.0112(4) -0.3081(4) 0.0617(14) Uani 1 1 d . . . H31 H 0.1099 0.0583 -0.3688 0.074 Uiso 1 1 calc R . . H32 H 0.1709 -0.0673 -0.3481 0.074 Uiso 1 1 calc R . . C4 C 0.1768(4) -0.2373(3) -0.0584(3) 0.0406(10) Uani 1 1 d . . . C5 C 0.2462(4) -0.2173(4) 0.0225(4) 0.0491(11) Uani 1 1 d . . . H5 H 0.2128 -0.1880 0.0939 0.059 Uiso 1 1 calc R . . C6 C 0.3745(5) -0.2505(4) -0.0270(5) 0.0668(14) Uani 1 1 d . . . H6 H 0.4411 -0.2472 0.0068 0.080 Uiso 1 1 calc R . . C7 C 0.3858(5) -0.2897(4) -0.1365(5) 0.0683(15) Uani 1 1 d . . . H7 H 0.4607 -0.3165 -0.1866 0.082 Uiso 1 1 calc R . . C8 C 0.2633(5) -0.2810(4) -0.1567(4) 0.0524(12) Uani 1 1 d . . . H8 H 0.2435 -0.3005 -0.2224 0.063 Uiso 1 1 calc R . . C9 C 0.1135(5) -0.5072(4) 0.1000(4) 0.0591(13) Uani 1 1 d . . . H9 H 0.0260 -0.4936 0.1114 0.071 Uiso 1 1 calc R . . C10 C 0.1864(6) -0.4867(5) 0.1731(4) 0.0712(15) Uani 1 1 d . . . H10 H 0.1572 -0.4563 0.2442 0.085 Uiso 1 1 calc R . . C11 C 0.3149(6) -0.5211(5) 0.1178(7) 0.089(2) Uani 1 1 d . . . H111 H 0.3863 -0.5195 0.1455 0.107 Uiso 1 1 calc R . . C12 C 0.3098(7) -0.5554(4) 0.0199(5) 0.0666(15) Uani 1 1 d . . . H121 H 0.3824 -0.5799 -0.0350 0.080 Uiso 1 1 calc R . . C13 C 0.2013(7) -0.5531(4) 0.0047(5) 0.0766(17) Uani 1 1 d . . . H13 H 0.1816 -0.5776 -0.0588 0.092 Uiso 1 1 calc R . . C14 C 0.1990(4) 0.1999(3) -0.2456(3) 0.0383(10) Uani 1 1 d . . . C15 C 0.1129(5) 0.2785(4) -0.2933(4) 0.0556(12) Uani 1 1 d . . . H15 H 0.0359 0.2590 -0.3039 0.067 Uiso 1 1 calc R . . C16 C 0.1681(7) 0.3921(4) -0.3215(4) 0.0774(18) Uani 1 1 d . . . H16 H 0.1331 0.4609 -0.3553 0.093 Uiso 1 1 calc R . . C17 C 0.2825(7) 0.3851(5) -0.2909(4) 0.0768(18) Uani 1 1 d . . . H17 H 0.3364 0.4480 -0.3006 0.092 Uiso 1 1 calc R . . C18 C 0.3030(5) 0.2662(4) -0.2427(4) 0.0556(12) Uani 1 1 d . . . H18 H 0.3720 0.2368 -0.2142 0.067 Uiso 1 1 calc R . . C19 C 0.3505(11) 0.1717(7) -0.5365(6) 0.107(3) Uani 1 1 d . . . H19 H 0.3305 0.0919 -0.5216 0.129 Uiso 1 1 calc R . . C20 C 0.2768(7) 0.2691(14) -0.5789(6) 0.130(4) Uani 1 1 d . . . H20 H 0.1996 0.2674 -0.5972 0.157 Uiso 1 1 calc R . . C21 C 0.3507(11) 0.3685(7) -0.5859(5) 0.108(3) Uani 1 1 d . . . H211 H 0.3299 0.4468 -0.6102 0.129 Uiso 1 1 calc R . . C22 C 0.4538(8) 0.3315(8) -0.5524(6) 0.098(2) Uani 1 1 d . . . H221 H 0.5177 0.3803 -0.5505 0.118 Uiso 1 1 calc R . . C23 C 0.4533(8) 0.2181(9) -0.5228(5) 0.101(2) Uani 1 1 d . . . H23 H 0.5167 0.1741 -0.4953 0.121 Uiso 1 1 calc R . . N N 0.6848(6) -0.0953(6) -0.0358(6) 0.1055(18) Uani 1 1 d . . . C24 C 0.6366(6) -0.0586(6) -0.1055(6) 0.0753(16) Uani 1 1 d . . . C25 C 0.5700(7) -0.0096(6) -0.1950(6) 0.104(2) Uani 1 1 d . . . H251 H 0.5648 0.0747 -0.2022 0.155 Uiso 1 1 calc R . . H252 H 0.4850 -0.0417 -0.1698 0.155 Uiso 1 1 calc R . . H253 H 0.6163 -0.0295 -0.2720 0.155 Uiso 1 1 calc R . . P P 0.18953(15) -0.25232(12) -0.55427(11) 0.0598(4) Uani 1 1 d . . . F1 F 0.1242(4) -0.3665(3) -0.5630(3) 0.1056(12) Uani 1 1 d . . . F2 F 0.0537(4) -0.2015(4) -0.4932(3) 0.1182(13) Uani 1 1 d . . . F3 F 0.1748(4) -0.1922(3) -0.6829(3) 0.1006(11) Uani 1 1 d . . . F4 F 0.3249(4) -0.2996(4) -0.6176(4) 0.1285(15) Uani 1 1 d . . . F5 F 0.2020(4) -0.3085(3) -0.4256(3) 0.1143(13) Uani 1 1 d . . . F6 F 0.2546(4) -0.1380(3) -0.5444(3) 0.1091(12) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pd 0.0375(3) 0.0220(2) 0.0311(2) -0.00338(16) -0.00603(18) 0.00005(19) Se1 0.0475(3) 0.0237(2) 0.0396(2) -0.00469(16) -0.00689(19) -0.00063(19) Se2 0.0427(3) 0.0300(2) 0.0361(2) -0.00267(17) -0.00320(18) -0.00079(19) Fe1 0.0499(4) 0.0319(3) 0.0409(3) -0.0037(3) -0.0129(3) 0.0045(3) Fe2 0.0588(4) 0.0454(4) 0.0320(3) 0.0018(3) -0.0032(3) -0.0024(3) C1 0.059(3) 0.037(2) 0.054(3) -0.014(2) -0.023(2) -0.001(2) C2 0.071(3) 0.040(2) 0.044(2) -0.0045(19) -0.028(2) -0.005(2) C3 0.090(4) 0.056(3) 0.038(2) -0.010(2) -0.012(2) -0.024(3) C4 0.046(3) 0.027(2) 0.044(2) -0.0014(17) -0.010(2) 0.002(2) C5 0.052(3) 0.039(2) 0.060(3) -0.012(2) -0.021(2) 0.007(2) C6 0.057(3) 0.048(3) 0.098(4) -0.008(3) -0.027(3) -0.005(3) C7 0.054(3) 0.053(3) 0.073(3) 0.011(3) 0.004(3) 0.007(3) C8 0.063(3) 0.046(3) 0.040(2) -0.002(2) -0.010(2) 0.013(2) C9 0.060(3) 0.046(3) 0.060(3) 0.008(2) -0.010(3) -0.008(3) C10 0.098(5) 0.064(3) 0.041(3) 0.008(2) -0.015(3) -0.002(3) C11 0.075(4) 0.067(4) 0.105(5) 0.044(4) -0.033(4) 0.006(3) C12 0.089(5) 0.032(3) 0.069(4) 0.015(2) -0.023(3) -0.004(3) C13 0.101(5) 0.032(3) 0.074(4) -0.006(2) 0.011(4) -0.022(3) C14 0.051(3) 0.033(2) 0.0265(19) -0.0029(16) -0.0039(18) -0.006(2) C15 0.054(3) 0.054(3) 0.049(3) -0.003(2) -0.005(2) 0.009(3) C16 0.113(5) 0.037(3) 0.051(3) 0.004(2) 0.013(3) 0.012(3) C17 0.119(5) 0.048(3) 0.051(3) -0.005(2) 0.000(3) -0.037(3) C18 0.068(3) 0.059(3) 0.036(2) -0.001(2) -0.009(2) -0.022(3) C19 0.139(7) 0.092(5) 0.061(4) -0.040(4) 0.045(4) -0.061(6) C20 0.060(4) 0.301(14) 0.046(4) -0.069(6) -0.017(3) 0.007(7) C21 0.157(8) 0.097(5) 0.037(3) 0.018(3) -0.006(4) 0.037(6) C22 0.092(6) 0.115(6) 0.063(4) 0.000(4) 0.013(4) -0.043(5) C23 0.093(6) 0.122(7) 0.059(4) -0.007(4) 0.010(4) 0.021(5) N 0.093(4) 0.119(5) 0.099(4) -0.009(4) -0.024(4) -0.006(4) C24 0.067(4) 0.081(4) 0.067(4) -0.009(3) -0.003(3) -0.017(3) C25 0.108(5) 0.105(5) 0.082(4) 0.004(4) -0.012(4) -0.030(4) P 0.0787(10) 0.0563(8) 0.0511(7) -0.0131(6) -0.0270(7) 0.0007(8) F1 0.161(4) 0.070(2) 0.105(3) -0.0129(18) -0.065(3) -0.026(2) F2 0.089(3) 0.159(4) 0.113(3) -0.061(3) -0.019(2) 0.022(3) F3 0.144(3) 0.099(3) 0.0652(19) 0.0027(17) -0.050(2) -0.001(2) F4 0.098(3) 0.168(4) 0.141(3) -0.080(3) -0.044(3) 0.050(3) F5 0.170(4) 0.112(3) 0.074(2) 0.0084(19) -0.068(2) -0.019(3) F6 0.149(3) 0.088(2) 0.098(2) -0.0269(19) -0.033(2) -0.038(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pd Se1 2.4391(4) 2 ? Pd Se1 2.4391(4) . ? Pd Se2 2.4569(5) 2 ? Pd Se2 2.4569(5) . ? Se1 C4 1.909(4) . ? Se1 C1 1.978(4) . ? Se2 C14 1.901(4) . ? Se2 C3 1.983(4) . ? Fe1 C12 1.951(5) . ? Fe1 C13 2.009(5) . ? Fe1 C11 2.022(5) . ? Fe1 C4 2.023(4) . ? Fe1 C6 2.033(5) . ? Fe1 C10 2.033(5) . ? Fe1 C7 2.037(5) . ? Fe1 C5 2.039(4) . ? Fe1 C9 2.041(5) . ? Fe1 C8 2.043(4) . ? Fe2 C21 2.001(5) . ? Fe2 C20 2.012(5) . ? Fe2 C14 2.019(4) . ? Fe2 C19 2.025(6) . ? Fe2 C16 2.030(5) . ? Fe2 C23 2.030(6) . ? Fe2 C17 2.036(5) . ? Fe2 C22 2.038(6) . ? Fe2 C18 2.039(4) . ? Fe2 C15 2.047(5) . ? C1 C2 1.511(5) . ? C1 H11 0.9700 . ? C1 H12 0.9700 . ? C2 C3 1.503(6) . ? C2 H21 0.9700 . ? C2 H22 0.9700 . ? C3 H31 0.9700 . ? C3 H32 0.9700 . ? C4 C8 1.415(6) . ? C4 C5 1.434(5) . ? C5 C6 1.408(6) . ? C5 H5 0.9300 . ? C6 C7 1.413(7) . ? C6 H6 0.9300 . ? C7 C8 1.418(7) . ? C7 H7 0.9300 . ? C8 H8 0.9300 . ? C9 C10 1.389(7) . ? C9 C13 1.409(7) . ? C9 H9 0.9300 . ? C10 C11 1.427(8) . ? C10 H10 0.9300 . ? C11 C12 1.303(8) . ? C11 H111 0.9300 . ? C12 C13 1.245(7) . ? C12 H121 0.9300 . ? C13 H13 0.9300 . ? C14 C18 1.418(6) . ? C14 C15 1.425(6) . ? C15 C16 1.415(7) . ? C15 H15 0.9300 . ? C16 C17 1.390(8) . ? C16 H16 0.9300 . ? C17 C18 1.412(7) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 C23 1.334(10) . ? C19 C20 1.439(11) . ? C19 H19 0.9300 . ? C20 C21 1.417(11) . ? C20 H20 0.9300 . ? C21 C22 1.317(10) . ? C21 H211 0.9300 . ? C22 C23 1.289(9) . ? C22 H221 0.9300 . ? C23 H23 0.9300 . ? N C24 1.104(7) . ? C24 C25 1.458(9) . ? C25 H251 0.9600 . ? C25 H252 0.9600 . ? C25 H253 0.9600 . ? P F4 1.561(4) . ? P F5 1.568(3) . ? P F1 1.570(3) . ? P F6 1.573(3) . ? P F2 1.575(4) . ? P F3 1.587(3) . ? 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_3 _geom_angle_publ_flag Se1 Pd Se1 180.000(2) 2 . ? Se1 Pd Se2 87.922(17) 2 2 ? Se1 Pd Se2 92.078(17) . 2 ? Se1 Pd Se2 92.078(17) 2 . ? Se1 Pd Se2 87.922(17) . . ? Se2 Pd Se2 180.00(3) 2 . ? C4 Se1 C1 102.25(18) . . ? C4 Se1 Pd 98.58(12) . . ? C1 Se1 Pd 104.11(12) . . ? C14 Se2 C3 99.22(18) . . ? C14 Se2 Pd 109.21(12) . . ? C3 Se2 Pd 103.08(14) . . ? C12 Fe1 C13 36.6(2) . . ? C12 Fe1 C11 38.2(2) . . ? C13 Fe1 C11 64.7(3) . . ? C12 Fe1 C4 159.0(2) . . ? C13 Fe1 C4 125.7(3) . . ? C11 Fe1 C4 160.9(3) . . ? C12 Fe1 C6 125.2(3) . . ? C13 Fe1 C6 159.0(3) . . ? C11 Fe1 C6 107.1(3) . . ? C4 Fe1 C6 68.48(19) . . ? C12 Fe1 C10 65.6(2) . . ? C13 Fe1 C10 66.5(2) . . ? C11 Fe1 C10 41.2(2) . . ? C4 Fe1 C10 124.0(2) . . ? C6 Fe1 C10 121.2(2) . . ? C12 Fe1 C7 110.3(2) . . ? C13 Fe1 C7 125.1(2) . . ? C11 Fe1 C7 121.1(2) . . ? C4 Fe1 C7 68.42(18) . . ? C6 Fe1 C7 40.6(2) . . ? C10 Fe1 C7 156.8(2) . . ? C12 Fe1 C5 159.3(2) . . ? C13 Fe1 C5 160.4(2) . . ? C11 Fe1 C5 123.3(3) . . ? C4 Fe1 C5 41.35(16) . . ? C6 Fe1 C5 40.46(18) . . ? C10 Fe1 C5 106.7(2) . . ? C7 Fe1 C5 68.6(2) . . ? C12 Fe1 C9 65.3(2) . . ? C13 Fe1 C9 40.7(2) . . ? C11 Fe1 C9 67.5(2) . . ? C4 Fe1 C9 108.86(18) . . ? C6 Fe1 C9 156.9(2) . . ? C10 Fe1 C9 39.9(2) . . ? C7 Fe1 C9 161.6(2) . . ? C5 Fe1 C9 122.2(2) . . ? C12 Fe1 C8 124.5(2) . . ? C13 Fe1 C8 110.9(2) . . ? C11 Fe1 C8 156.7(2) . . ? C4 Fe1 C8 40.74(16) . . ? C6 Fe1 C8 68.5(2) . . ? C10 Fe1 C8 160.9(2) . . ? C7 Fe1 C8 40.67(19) . . ? C5 Fe1 C8 69.07(18) . . ? C9 Fe1 C8 125.5(2) . . ? C21 Fe2 C20 41.4(3) . . ? C21 Fe2 C14 169.3(4) . . ? C20 Fe2 C14 132.6(4) . . ? C21 Fe2 C19 67.4(3) . . ? C20 Fe2 C19 41.8(3) . . ? C14 Fe2 C19 114.4(2) . . ? C21 Fe2 C16 105.6(3) . . ? C20 Fe2 C16 117.2(4) . . ? C14 Fe2 C16 68.25(17) . . ? C19 Fe2 C16 155.5(4) . . ? C21 Fe2 C23 64.1(3) . . ? C20 Fe2 C23 66.8(3) . . ? C14 Fe2 C23 124.4(3) . . ? C19 Fe2 C23 38.4(3) . . ? C16 Fe2 C23 160.8(4) . . ? C21 Fe2 C17 112.9(3) . . ? C20 Fe2 C17 147.8(5) . . ? C14 Fe2 C17 68.41(17) . . ? C19 Fe2 C17 164.4(4) . . ? C16 Fe2 C17 40.0(2) . . ? C23 Fe2 C17 126.6(4) . . ? C21 Fe2 C22 38.0(3) . . ? C20 Fe2 C22 66.6(3) . . ? C14 Fe2 C22 152.6(3) . . ? C19 Fe2 C22 64.5(3) . . ? C16 Fe2 C22 125.2(3) . . ? C23 Fe2 C22 36.9(3) . . ? C17 Fe2 C22 105.5(3) . . ? C21 Fe2 C18 146.3(4) . . ? C20 Fe2 C18 171.3(5) . . ? C14 Fe2 C18 40.89(16) . . ? C19 Fe2 C18 131.3(3) . . ? C16 Fe2 C18 67.9(2) . . ? C23 Fe2 C18 111.0(3) . . ? C17 Fe2 C18 40.6(2) . . ? C22 Fe2 C18 117.1(3) . . ? C21 Fe2 C15 128.8(3) . . ? C20 Fe2 C15 110.0(2) . . ? C14 Fe2 C15 41.01(16) . . ? C19 Fe2 C15 124.6(3) . . ? C16 Fe2 C15 40.6(2) . . ? C23 Fe2 C15 158.3(3) . . ? C17 Fe2 C15 68.3(2) . . ? C22 Fe2 C15 163.6(3) . . ? C18 Fe2 C15 68.77(19) . . ? C2 C1 Se1 114.9(3) . . ? C2 C1 H11 108.6 . . ? Se1 C1 H11 108.6 . . ? C2 C1 H12 108.6 . . ? Se1 C1 H12 108.6 . . ? H11 C1 H12 107.5 . . ? C3 C2 C1 114.9(4) . . ? C3 C2 H21 108.5 . . ? C1 C2 H21 108.5 . . ? C3 C2 H22 108.5 . . ? C1 C2 H22 108.5 . . ? H21 C2 H22 107.5 . . ? C2 C3 Se2 115.9(3) . . ? C2 C3 H31 108.3 . . ? Se2 C3 H31 108.3 . . ? C2 C3 H32 108.3 . . ? Se2 C3 H32 108.3 . . ? H31 C3 H32 107.4 . . ? C8 C4 C5 108.6(4) . . ? C8 C4 Se1 129.6(3) . . ? C5 C4 Se1 121.7(3) . . ? C8 C4 Fe1 70.4(2) . . ? C5 C4 Fe1 69.9(2) . . ? Se1 C4 Fe1 126.3(2) . . ? C6 C5 C4 106.8(4) . . ? C6 C5 Fe1 69.5(3) . . ? C4 C5 Fe1 68.7(2) . . ? C6 C5 H5 126.6 . . ? C4 C5 H5 126.6 . . ? Fe1 C5 H5 126.7 . . ? C5 C6 C7 109.0(5) . . ? C5 C6 Fe1 70.0(3) . . ? C7 C6 Fe1 69.9(3) . . ? C5 C6 H6 125.5 . . ? C7 C6 H6 125.5 . . ? Fe1 C6 H6 126.2 . . ? C6 C7 C8 108.2(4) . . ? C6 C7 Fe1 69.5(3) . . ? C8 C7 Fe1 69.9(3) . . ? C6 C7 H7 125.9 . . ? C8 C7 H7 125.9 . . ? Fe1 C7 H7 126.3 . . ? C4 C8 C7 107.4(4) . . ? C4 C8 Fe1 68.9(2) . . ? C7 C8 Fe1 69.5(2) . . ? C4 C8 H8 126.3 . . ? C7 C8 H8 126.3 . . ? Fe1 C8 H8 126.9 . . ? C10 C9 C13 104.7(5) . . ? C10 C9 Fe1 69.8(3) . . ? C13 C9 Fe1 68.4(3) . . ? C10 C9 H9 127.6 . . ? C13 C9 H9 127.6 . . ? Fe1 C9 H9 125.8 . . ? C9 C10 C11 106.7(5) . . ? C9 C10 Fe1 70.4(3) . . ? C11 C10 Fe1 69.0(3) . . ? C9 C10 H10 126.7 . . ? C11 C10 H10 126.7 . . ? Fe1 C10 H10 125.5 . . ? C12 C11 C10 104.6(6) . . ? C12 C11 Fe1 67.9(3) . . ? C10 C11 Fe1 69.8(3) . . ? C12 C11 H111 127.7 . . ? C10 C11 H111 127.7 . . ? Fe1 C11 H111 126.1 . . ? C13 C12 C11 115.6(7) . . ? C13 C12 Fe1 74.2(4) . . ? C11 C12 Fe1 73.9(3) . . ? C13 C12 H121 122.2 . . ? C11 C12 H121 122.2 . . ? Fe1 C12 H121 121.1 . . ? C12 C13 C9 108.4(6) . . ? C12 C13 Fe1 69.2(4) . . ? C9 C13 Fe1 70.9(3) . . ? C12 C13 H13 125.8 . . ? C9 C13 H13 125.8 . . ? Fe1 C13 H13 125.7 . . ? C18 C14 C15 108.6(4) . . ? C18 C14 Se2 122.9(3) . . ? C15 C14 Se2 128.5(3) . . ? C18 C14 Fe2 70.3(2) . . ? C15 C14 Fe2 70.5(2) . . ? Se2 C14 Fe2 127.6(2) . . ? C16 C15 C14 106.2(5) . . ? C16 C15 Fe2 69.0(3) . . ? C14 C15 Fe2 68.5(2) . . ? C16 C15 H15 126.9 . . ? C14 C15 H15 126.9 . . ? Fe2 C15 H15 127.2 . . ? C17 C16 C15 109.6(5) . . ? C17 C16 Fe2 70.2(3) . . ? C15 C16 Fe2 70.4(3) . . ? C17 C16 H16 125.2 . . ? C15 C16 H16 125.2 . . ? Fe2 C16 H16 125.8 . . ? C16 C17 C18 108.3(5) . . ? C16 C17 Fe2 69.8(3) . . ? C18 C17 Fe2 69.8(3) . . ? C16 C17 H17 125.9 . . ? C18 C17 H17 125.9 . . ? Fe2 C17 H17 126.1 . . ? C17 C18 C14 107.3(5) . . ? C17 C18 Fe2 69.6(3) . . ? C14 C18 Fe2 68.8(2) . . ? C17 C18 H18 126.3 . . ? C14 C18 H18 126.3 . . ? Fe2 C18 H18 126.8 . . ? C23 C19 C20 106.5(7) . . ? C23 C19 Fe2 71.0(4) . . ? C20 C19 Fe2 68.6(4) . . ? C23 C19 H19 126.7 . . ? C20 C19 H19 126.7 . . ? Fe2 C19 H19 125.3 . . ? C21 C20 C19 102.9(6) . . ? C21 C20 Fe2 68.9(3) . . ? C19 C20 Fe2 69.6(3) . . ? C21 C20 H20 128.5 . . ? C19 C20 H20 128.5 . . ? Fe2 C20 H20 124.6 . . ? C22 C21 C20 108.8(7) . . ? C22 C21 Fe2 72.5(3) . . ? C20 C21 Fe2 69.7(4) . . ? C22 C21 H211 125.6 . . ? C20 C21 H211 125.6 . . ? Fe2 C21 H211 123.8 . . ? C23 C22 C21 110.2(8) . . ? C23 C22 Fe2 71.2(4) . . ? C21 C22 Fe2 69.5(4) . . ? C23 C22 H221 124.9 . . ? C21 C22 H221 124.9 . . ? Fe2 C22 H221 126.0 . . ? C22 C23 C19 111.5(8) . . ? C22 C23 Fe2 71.9(4) . . ? C19 C23 Fe2 70.6(4) . . ? C22 C23 H23 124.2 . . ? C19 C23 H23 124.2 . . ? Fe2 C23 H23 124.9 . . ? N C24 C25 178.4(7) . . ? C24 C25 H251 109.5 . . ? C24 C25 H252 109.5 . . ? H251 C25 H252 109.5 . . ? C24 C25 H253 109.5 . . ? H251 C25 H253 109.5 . . ? H252 C25 H253 109.5 . . ? F4 P F5 91.7(2) . . ? F4 P F1 90.9(2) . . ? F5 P F1 91.62(19) . . ? F4 P F6 89.3(2) . . ? F5 P F6 88.0(2) . . ? F1 P F6 179.6(2) . . ? F4 P F2 178.4(3) . . ? F5 P F2 89.6(2) . . ? F1 P F2 90.0(2) . . ? F6 P F2 89.8(2) . . ? F4 P F3 89.7(2) . . ? F5 P F3 178.3(2) . . ? F1 P F3 89.40(19) . . ? F6 P F3 91.0(2) . . ? F2 P F3 89.0(2) . . ? 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 Se1 Pd Se1 C4 -38(91) 2 . . . ? Se2 Pd Se1 C4 -132.54(12) 2 . . . ? Se2 Pd Se1 C4 47.46(12) . . . . ? Se1 Pd Se1 C1 -143(93) 2 . . . ? Se2 Pd Se1 C1 122.45(14) 2 . . . ? Se2 Pd Se1 C1 -57.55(14) . . . . ? Se1 Pd Se2 C14 -18.55(13) 2 . . . ? Se1 Pd Se2 C14 161.45(13) . . . . ? Se2 Pd Se2 C14 178(100) 2 . . . ? Se1 Pd Se2 C3 -123.33(15) 2 . . . ? Se1 Pd Se2 C3 56.67(15) . . . . ? Se2 Pd Se2 C3 73(100) 2 . . . ? C4 Se1 C1 C2 -95.1(3) . . . . ? Pd Se1 C1 C2 7.2(4) . . . . ? Se1 C1 C2 C3 72.2(4) . . . . ? C1 C2 C3 Se2 -73.1(5) . . . . ? C14 Se2 C3 C2 -118.2(4) . . . . ? Pd Se2 C3 C2 -5.9(4) . . . . ? C1 Se1 C4 C8 -19.6(4) . . . . ? Pd Se1 C4 C8 -126.1(4) . . . . ? C1 Se1 C4 C5 159.2(3) . . . . ? Pd Se1 C4 C5 52.7(3) . . . . ? C1 Se1 C4 Fe1 -113.4(2) . . . . ? Pd Se1 C4 Fe1 140.0(2) . . . . ? C12 Fe1 C4 C8 -53.0(7) . . . . ? C13 Fe1 C4 C8 -80.7(3) . . . . ? C11 Fe1 C4 C8 161.5(7) . . . . ? C6 Fe1 C4 C8 81.6(3) . . . . ? C10 Fe1 C4 C8 -164.5(3) . . . . ? C7 Fe1 C4 C8 37.8(3) . . . . ? C5 Fe1 C4 C8 119.4(4) . . . . ? C9 Fe1 C4 C8 -122.9(3) . . . . ? C12 Fe1 C4 C5 -172.4(6) . . . . ? C13 Fe1 C4 C5 159.9(3) . . . . ? C11 Fe1 C4 C5 42.1(8) . . . . ? C6 Fe1 C4 C5 -37.8(3) . . . . ? C10 Fe1 C4 C5 76.1(3) . . . . ? C7 Fe1 C4 C5 -81.7(3) . . . . ? C9 Fe1 C4 C5 117.7(3) . . . . ? C8 Fe1 C4 C5 -119.4(4) . . . . ? C12 Fe1 C4 Se1 72.4(7) . . . . ? C13 Fe1 C4 Se1 44.6(3) . . . . ? C11 Fe1 C4 Se1 -73.2(7) . . . . ? C6 Fe1 C4 Se1 -153.1(3) . . . . ? C10 Fe1 C4 Se1 -39.1(4) . . . . ? C7 Fe1 C4 Se1 163.1(3) . . . . ? C5 Fe1 C4 Se1 -115.3(4) . . . . ? C9 Fe1 C4 Se1 2.5(3) . . . . ? C8 Fe1 C4 Se1 125.3(4) . . . . ? C8 C4 C5 C6 -0.7(5) . . . . ? Se1 C4 C5 C6 -179.7(3) . . . . ? Fe1 C4 C5 C6 59.3(3) . . . . ? C8 C4 C5 Fe1 -60.0(3) . . . . ? Se1 C4 C5 Fe1 121.0(3) . . . . ? C12 Fe1 C5 C6 53.8(7) . . . . ? C13 Fe1 C5 C6 -174.7(6) . . . . ? C11 Fe1 C5 C6 76.7(4) . . . . ? C4 Fe1 C5 C6 -118.5(4) . . . . ? C10 Fe1 C5 C6 118.7(3) . . . . ? C7 Fe1 C5 C6 -37.2(3) . . . . ? C9 Fe1 C5 C6 159.5(3) . . . . ? C8 Fe1 C5 C6 -81.0(3) . . . . ? C12 Fe1 C5 C4 172.2(6) . . . . ? C13 Fe1 C5 C4 -56.2(7) . . . . ? C11 Fe1 C5 C4 -164.8(3) . . . . ? C6 Fe1 C5 C4 118.5(4) . . . . ? C10 Fe1 C5 C4 -122.8(3) . . . . ? C7 Fe1 C5 C4 81.2(3) . . . . ? C9 Fe1 C5 C4 -82.1(3) . . . . ? C8 Fe1 C5 C4 37.5(2) . . . . ? C4 C5 C6 C7 0.3(5) . . . . ? Fe1 C5 C6 C7 59.2(3) . . . . ? C4 C5 C6 Fe1 -58.8(3) . . . . ? C12 Fe1 C6 C5 -159.6(3) . . . . ? C13 Fe1 C6 C5 175.0(6) . . . . ? C11 Fe1 C6 C5 -121.7(3) . . . . ? C4 Fe1 C6 C5 38.6(3) . . . . ? C10 Fe1 C6 C5 -79.0(4) . . . . ? C7 Fe1 C6 C5 120.1(4) . . . . ? C9 Fe1 C6 C5 -49.2(6) . . . . ? C8 Fe1 C6 C5 82.6(3) . . . . ? C12 Fe1 C6 C7 80.3(4) . . . . ? C13 Fe1 C6 C7 54.9(8) . . . . ? C11 Fe1 C6 C7 118.1(4) . . . . ? C4 Fe1 C6 C7 -81.5(3) . . . . ? C10 Fe1 C6 C7 160.9(3) . . . . ? C5 Fe1 C6 C7 -120.1(4) . . . . ? C9 Fe1 C6 C7 -169.3(5) . . . . ? C8 Fe1 C6 C7 -37.6(3) . . . . ? C5 C6 C7 C8 0.1(5) . . . . ? Fe1 C6 C7 C8 59.4(3) . . . . ? C5 C6 C7 Fe1 -59.3(3) . . . . ? C12 Fe1 C7 C6 -120.8(3) . . . . ? C13 Fe1 C7 C6 -159.0(4) . . . . ? C11 Fe1 C7 C6 -79.8(4) . . . . ? C4 Fe1 C7 C6 81.7(3) . . . . ? C10 Fe1 C7 C6 -45.4(7) . . . . ? C5 Fe1 C7 C6 37.1(3) . . . . ? C9 Fe1 C7 C6 166.6(6) . . . . ? C8 Fe1 C7 C6 119.5(4) . . . . ? C12 Fe1 C7 C8 119.7(3) . . . . ? C13 Fe1 C7 C8 81.5(4) . . . . ? C11 Fe1 C7 C8 160.7(4) . . . . ? C4 Fe1 C7 C8 -37.8(3) . . . . ? C6 Fe1 C7 C8 -119.5(4) . . . . ? C10 Fe1 C7 C8 -164.9(5) . . . . ? C5 Fe1 C7 C8 -82.4(3) . . . . ? C9 Fe1 C7 C8 47.1(8) . . . . ? C5 C4 C8 C7 0.7(5) . . . . ? Se1 C4 C8 C7 179.6(3) . . . . ? Fe1 C4 C8 C7 -59.0(3) . . . . ? C5 C4 C8 Fe1 59.7(3) . . . . ? Se1 C4 C8 Fe1 -121.4(3) . . . . ? C6 C7 C8 C4 -0.5(5) . . . . ? Fe1 C7 C8 C4 58.6(3) . . . . ? C6 C7 C8 Fe1 -59.1(3) . . . . ? C12 Fe1 C8 C4 159.7(3) . . . . ? C13 Fe1 C8 C4 120.9(3) . . . . ? C11 Fe1 C8 C4 -164.8(6) . . . . ? C6 Fe1 C8 C4 -81.6(3) . . . . ? C10 Fe1 C8 C4 42.7(7) . . . . ? C7 Fe1 C8 C4 -119.1(4) . . . . ? C5 Fe1 C8 C4 -38.0(3) . . . . ? C9 Fe1 C8 C4 77.3(3) . . . . ? C12 Fe1 C8 C7 -81.2(4) . . . . ? C13 Fe1 C8 C7 -120.0(4) . . . . ? C11 Fe1 C8 C7 -45.7(8) . . . . ? C4 Fe1 C8 C7 119.1(4) . . . . ? C6 Fe1 C8 C7 37.5(3) . . . . ? C10 Fe1 C8 C7 161.8(6) . . . . ? C5 Fe1 C8 C7 81.1(3) . . . . ? C9 Fe1 C8 C7 -163.5(3) . . . . ? C12 Fe1 C9 C10 81.0(4) . . . . ? C13 Fe1 C9 C10 115.9(5) . . . . ? C11 Fe1 C9 C10 39.2(4) . . . . ? C4 Fe1 C9 C10 -120.8(3) . . . . ? C6 Fe1 C9 C10 -41.6(6) . . . . ? C7 Fe1 C9 C10 161.0(6) . . . . ? C5 Fe1 C9 C10 -77.1(4) . . . . ? C8 Fe1 C9 C10 -163.1(3) . . . . ? C12 Fe1 C9 C13 -34.9(4) . . . . ? C11 Fe1 C9 C13 -76.7(4) . . . . ? C4 Fe1 C9 C13 123.3(4) . . . . ? C6 Fe1 C9 C13 -157.5(5) . . . . ? C10 Fe1 C9 C13 -115.9(5) . . . . ? C7 Fe1 C9 C13 45.1(8) . . . . ? C5 Fe1 C9 C13 167.0(4) . . . . ? C8 Fe1 C9 C13 81.0(4) . . . . ? C13 C9 C10 C11 0.1(5) . . . . ? Fe1 C9 C10 C11 -59.7(3) . . . . ? C13 C9 C10 Fe1 59.9(3) . . . . ? C12 Fe1 C10 C9 -80.0(4) . . . . ? C13 Fe1 C10 C9 -39.8(3) . . . . ? C11 Fe1 C10 C9 -117.6(5) . . . . ? C4 Fe1 C10 C9 78.5(4) . . . . ? C6 Fe1 C10 C9 162.3(3) . . . . ? C7 Fe1 C10 C9 -164.9(5) . . . . ? C5 Fe1 C10 C9 120.6(3) . . . . ? C8 Fe1 C10 C9 46.3(8) . . . . ? C12 Fe1 C10 C11 37.6(4) . . . . ? C13 Fe1 C10 C11 77.8(4) . . . . ? C4 Fe1 C10 C11 -163.9(4) . . . . ? C6 Fe1 C10 C11 -80.1(4) . . . . ? C7 Fe1 C10 C11 -47.3(7) . . . . ? C5 Fe1 C10 C11 -121.8(4) . . . . ? C9 Fe1 C10 C11 117.6(5) . . . . ? C8 Fe1 C10 C11 163.9(6) . . . . ? C9 C10 C11 C12 1.2(6) . . . . ? Fe1 C10 C11 C12 -59.4(3) . . . . ? C9 C10 C11 Fe1 60.6(3) . . . . ? C13 Fe1 C11 C12 33.5(4) . . . . ? C4 Fe1 C11 C12 160.9(6) . . . . ? C6 Fe1 C11 C12 -125.8(4) . . . . ? C10 Fe1 C11 C12 116.0(6) . . . . ? C7 Fe1 C11 C12 -83.7(5) . . . . ? C5 Fe1 C11 C12 -167.2(4) . . . . ? C9 Fe1 C11 C12 78.1(4) . . . . ? C8 Fe1 C11 C12 -50.7(8) . . . . ? C12 Fe1 C11 C10 -116.0(6) . . . . ? C13 Fe1 C11 C10 -82.5(4) . . . . ? C4 Fe1 C11 C10 44.8(9) . . . . ? C6 Fe1 C11 C10 118.2(4) . . . . ? C7 Fe1 C11 C10 160.3(3) . . . . ? C5 Fe1 C11 C10 76.8(4) . . . . ? C9 Fe1 C11 C10 -37.9(3) . . . . ? C8 Fe1 C11 C10 -166.7(5) . . . . ? C10 C11 C12 C13 -2.5(7) . . . . ? Fe1 C11 C12 C13 -63.1(4) . . . . ? C10 C11 C12 Fe1 60.6(3) . . . . ? C11 Fe1 C12 C13 123.3(6) . . . . ? C4 Fe1 C12 C13 -39.3(8) . . . . ? C6 Fe1 C12 C13 -165.1(4) . . . . ? C10 Fe1 C12 C13 82.8(4) . . . . ? C7 Fe1 C12 C13 -121.9(4) . . . . ? C5 Fe1 C12 C13 155.1(5) . . . . ? C9 Fe1 C12 C13 38.8(4) . . . . ? C8 Fe1 C12 C13 -78.5(5) . . . . ? C13 Fe1 C12 C11 -123.3(6) . . . . ? C4 Fe1 C12 C11 -162.6(5) . . . . ? C6 Fe1 C12 C11 71.6(5) . . . . ? C10 Fe1 C12 C11 -40.5(4) . . . . ? C7 Fe1 C12 C11 114.8(4) . . . . ? C5 Fe1 C12 C11 31.7(9) . . . . ? C9 Fe1 C12 C11 -84.5(4) . . . . ? C8 Fe1 C12 C11 158.2(4) . . . . ? C11 C12 C13 C9 2.6(7) . . . . ? Fe1 C12 C13 C9 -60.3(4) . . . . ? C11 C12 C13 Fe1 62.9(4) . . . . ? C10 C9 C13 C12 -1.6(6) . . . . ? Fe1 C9 C13 C12 59.2(4) . . . . ? C10 C9 C13 Fe1 -60.8(3) . . . . ? C11 Fe1 C13 C12 -34.9(4) . . . . ? C4 Fe1 C13 C12 163.7(4) . . . . ? C6 Fe1 C13 C12 35.9(9) . . . . ? C10 Fe1 C13 C12 -80.3(4) . . . . ? C7 Fe1 C13 C12 76.5(5) . . . . ? C5 Fe1 C13 C12 -153.7(6) . . . . ? C9 Fe1 C13 C12 -119.3(6) . . . . ? C8 Fe1 C13 C12 120.2(4) . . . . ? C12 Fe1 C13 C9 119.3(6) . . . . ? C11 Fe1 C13 C9 84.4(4) . . . . ? C4 Fe1 C13 C9 -77.0(4) . . . . ? C6 Fe1 C13 C9 155.2(6) . . . . ? C10 Fe1 C13 C9 39.0(3) . . . . ? C7 Fe1 C13 C9 -164.2(3) . . . . ? C5 Fe1 C13 C9 -34.4(9) . . . . ? C8 Fe1 C13 C9 -120.6(3) . . . . ? C3 Se2 C14 C18 -142.5(3) . . . . ? Pd Se2 C14 C18 110.1(3) . . . . ? C3 Se2 C14 C15 41.3(4) . . . . ? Pd Se2 C14 C15 -66.1(4) . . . . ? C3 Se2 C14 Fe2 -53.0(3) . . . . ? Pd Se2 C14 Fe2 -160.4(2) . . . . ? C21 Fe2 C14 C18 -137.1(15) . . . . ? C20 Fe2 C14 C18 171.6(5) . . . . ? C19 Fe2 C14 C18 125.6(5) . . . . ? C16 Fe2 C14 C18 -80.9(3) . . . . ? C23 Fe2 C14 C18 82.7(4) . . . . ? C17 Fe2 C14 C18 -37.7(3) . . . . ? C22 Fe2 C14 C18 44.4(6) . . . . ? C15 Fe2 C14 C18 -119.0(4) . . . . ? C21 Fe2 C14 C15 -18.1(16) . . . . ? C20 Fe2 C14 C15 -69.4(5) . . . . ? C19 Fe2 C14 C15 -115.3(5) . . . . ? C16 Fe2 C14 C15 38.1(3) . . . . ? C23 Fe2 C14 C15 -158.3(4) . . . . ? C17 Fe2 C14 C15 81.3(3) . . . . ? C22 Fe2 C14 C15 163.4(6) . . . . ? C18 Fe2 C14 C15 119.0(4) . . . . ? C21 Fe2 C14 Se2 106.0(15) . . . . ? C20 Fe2 C14 Se2 54.7(6) . . . . ? C19 Fe2 C14 Se2 8.8(5) . . . . ? C16 Fe2 C14 Se2 162.2(4) . . . . ? C23 Fe2 C14 Se2 -34.2(5) . . . . ? C17 Fe2 C14 Se2 -154.6(4) . . . . ? C22 Fe2 C14 Se2 -72.5(6) . . . . ? C18 Fe2 C14 Se2 -116.9(4) . . . . ? C15 Fe2 C14 Se2 124.1(4) . . . . ? C18 C14 C15 C16 1.3(5) . . . . ? Se2 C14 C15 C16 177.9(3) . . . . ? Fe2 C14 C15 C16 -59.0(3) . . . . ? C18 C14 C15 Fe2 60.3(3) . . . . ? Se2 C14 C15 Fe2 -123.1(3) . . . . ? C21 Fe2 C15 C16 -66.0(5) . . . . ? C20 Fe2 C15 C16 -108.9(6) . . . . ? C14 Fe2 C15 C16 118.2(4) . . . . ? C19 Fe2 C15 C16 -153.4(5) . . . . ? C23 Fe2 C15 C16 174.0(7) . . . . ? C17 Fe2 C15 C16 36.6(3) . . . . ? C22 Fe2 C15 C16 -34.0(10) . . . . ? C18 Fe2 C15 C16 80.4(4) . . . . ? C21 Fe2 C15 C14 175.8(4) . . . . ? C20 Fe2 C15 C14 132.9(5) . . . . ? C19 Fe2 C15 C14 88.4(5) . . . . ? C16 Fe2 C15 C14 -118.2(4) . . . . ? C23 Fe2 C15 C14 55.7(8) . . . . ? C17 Fe2 C15 C14 -81.6(3) . . . . ? C22 Fe2 C15 C14 -152.3(8) . . . . ? C18 Fe2 C15 C14 -37.9(2) . . . . ? C14 C15 C16 C17 -0.9(5) . . . . ? Fe2 C15 C16 C17 -59.5(4) . . . . ? C14 C15 C16 Fe2 58.6(3) . . . . ? C21 Fe2 C16 C17 -107.3(5) . . . . ? C20 Fe2 C16 C17 -150.1(5) . . . . ? C14 Fe2 C16 C17 81.9(3) . . . . ? C19 Fe2 C16 C17 -176.8(5) . . . . ? C23 Fe2 C16 C17 -52.8(9) . . . . ? C22 Fe2 C16 C17 -70.7(4) . . . . ? C18 Fe2 C16 C17 37.7(3) . . . . ? C15 Fe2 C16 C17 120.4(4) . . . . ? C21 Fe2 C16 C15 132.3(5) . . . . ? C20 Fe2 C16 C15 89.4(5) . . . . ? C14 Fe2 C16 C15 -38.5(3) . . . . ? C19 Fe2 C16 C15 62.8(6) . . . . ? C23 Fe2 C16 C15 -173.2(7) . . . . ? C17 Fe2 C16 C15 -120.4(4) . . . . ? C22 Fe2 C16 C15 168.9(4) . . . . ? C18 Fe2 C16 C15 -82.7(3) . . . . ? C15 C16 C17 C18 0.1(6) . . . . ? Fe2 C16 C17 C18 -59.4(3) . . . . ? C15 C16 C17 Fe2 59.5(3) . . . . ? C21 Fe2 C17 C16 87.1(5) . . . . ? C20 Fe2 C17 C16 56.1(6) . . . . ? C14 Fe2 C17 C16 -81.5(3) . . . . ? C19 Fe2 C17 C16 175.0(8) . . . . ? C23 Fe2 C17 C16 161.0(4) . . . . ? C22 Fe2 C17 C16 126.8(4) . . . . ? C18 Fe2 C17 C16 -119.5(5) . . . . ? C15 Fe2 C17 C16 -37.2(3) . . . . ? C21 Fe2 C17 C18 -153.4(4) . . . . ? C20 Fe2 C17 C18 175.6(5) . . . . ? C14 Fe2 C17 C18 38.0(3) . . . . ? C19 Fe2 C17 C18 -65.5(10) . . . . ? C16 Fe2 C17 C18 119.5(5) . . . . ? C23 Fe2 C17 C18 -79.5(4) . . . . ? C22 Fe2 C17 C18 -113.8(4) . . . . ? C15 Fe2 C17 C18 82.3(3) . . . . ? C16 C17 C18 C14 0.7(5) . . . . ? Fe2 C17 C18 C14 -58.7(3) . . . . ? C16 C17 C18 Fe2 59.4(4) . . . . ? C15 C14 C18 C17 -1.2(5) . . . . ? Se2 C14 C18 C17 -178.1(3) . . . . ? Fe2 C14 C18 C17 59.2(3) . . . . ? C15 C14 C18 Fe2 -60.4(3) . . . . ? Se2 C14 C18 Fe2 122.7(3) . . . . ? C21 Fe2 C18 C17 47.9(6) . . . . ? C20 Fe2 C18 C17 -164.3(16) . . . . ? C14 Fe2 C18 C17 -119.0(5) . . . . ? C19 Fe2 C18 C17 161.0(5) . . . . ? C16 Fe2 C18 C17 -37.2(3) . . . . ? C23 Fe2 C18 C17 122.3(5) . . . . ? C22 Fe2 C18 C17 82.2(5) . . . . ? C15 Fe2 C18 C17 -81.0(4) . . . . ? C21 Fe2 C18 C14 166.9(5) . . . . ? C20 Fe2 C18 C14 -45.3(17) . . . . ? C19 Fe2 C18 C14 -80.0(4) . . . . ? C16 Fe2 C18 C14 81.9(3) . . . . ? C23 Fe2 C18 C14 -118.7(4) . . . . ? C17 Fe2 C18 C14 119.0(5) . . . . ? C22 Fe2 C18 C14 -158.8(4) . . . . ? C15 Fe2 C18 C14 38.0(2) . . . . ? C21 Fe2 C19 C23 76.3(5) . . . . ? C20 Fe2 C19 C23 117.3(7) . . . . ? C14 Fe2 C19 C23 -115.2(5) . . . . ? C16 Fe2 C19 C23 154.0(6) . . . . ? C17 Fe2 C19 C23 -18.2(12) . . . . ? C22 Fe2 C19 C23 34.5(4) . . . . ? C18 Fe2 C19 C23 -70.2(5) . . . . ? C15 Fe2 C19 C23 -161.3(4) . . . . ? C21 Fe2 C19 C20 -41.0(4) . . . . ? C14 Fe2 C19 C20 127.5(5) . . . . ? C16 Fe2 C19 C20 36.8(8) . . . . ? C23 Fe2 C19 C20 -117.3(7) . . . . ? C17 Fe2 C19 C20 -135.5(11) . . . . ? C22 Fe2 C19 C20 -82.7(5) . . . . ? C18 Fe2 C19 C20 172.6(5) . . . . ? C15 Fe2 C19 C20 81.4(6) . . . . ? C23 C19 C20 C21 0.2(7) . . . . ? Fe2 C19 C20 C21 61.4(4) . . . . ? C23 C19 C20 Fe2 -61.2(4) . . . . ? C14 Fe2 C20 C21 167.4(4) . . . . ? C19 Fe2 C20 C21 -113.5(6) . . . . ? C16 Fe2 C20 C21 82.7(5) . . . . ? C23 Fe2 C20 C21 -76.5(5) . . . . ? C17 Fe2 C20 C21 45.9(7) . . . . ? C22 Fe2 C20 C21 -36.2(5) . . . . ? C18 Fe2 C20 C21 -153.4(15) . . . . ? C15 Fe2 C20 C21 126.6(5) . . . . ? C21 Fe2 C20 C19 113.5(6) . . . . ? C14 Fe2 C20 C19 -79.1(5) . . . . ? C16 Fe2 C20 C19 -163.8(5) . . . . ? C23 Fe2 C20 C19 36.9(4) . . . . ? C17 Fe2 C20 C19 159.3(6) . . . . ? C22 Fe2 C20 C19 77.3(5) . . . . ? C18 Fe2 C20 C19 -39.9(18) . . . . ? C15 Fe2 C20 C19 -119.9(5) . . . . ? C19 C20 C21 C22 0.4(7) . . . . ? Fe2 C20 C21 C22 62.3(5) . . . . ? C19 C20 C21 Fe2 -61.9(4) . . . . ? C20 Fe2 C21 C22 -118.5(7) . . . . ? C14 Fe2 C21 C22 -178.9(12) . . . . ? C19 Fe2 C21 C22 -77.0(5) . . . . ? C16 Fe2 C21 C22 127.8(5) . . . . ? C23 Fe2 C21 C22 -34.9(5) . . . . ? C17 Fe2 C21 C22 86.1(6) . . . . ? C18 Fe2 C21 C22 54.5(7) . . . . ? C15 Fe2 C21 C22 166.0(4) . . . . ? C14 Fe2 C21 C20 -60.4(15) . . . . ? C19 Fe2 C21 C20 41.4(5) . . . . ? C16 Fe2 C21 C20 -113.7(6) . . . . ? C23 Fe2 C21 C20 83.6(5) . . . . ? C17 Fe2 C21 C20 -155.4(6) . . . . ? C22 Fe2 C21 C20 118.5(7) . . . . ? C18 Fe2 C21 C20 173.0(5) . . . . ? C15 Fe2 C21 C20 -75.5(6) . . . . ? C20 C21 C22 C23 -0.9(8) . . . . ? Fe2 C21 C22 C23 59.7(5) . . . . ? C20 C21 C22 Fe2 -60.5(4) . . . . ? C21 Fe2 C22 C23 -121.2(7) . . . . ? C20 Fe2 C22 C23 -81.9(6) . . . . ? C14 Fe2 C22 C23 58.4(8) . . . . ? C19 Fe2 C22 C23 -35.9(5) . . . . ? C16 Fe2 C22 C23 170.3(5) . . . . ? C17 Fe2 C22 C23 131.3(5) . . . . ? C18 Fe2 C22 C23 89.3(5) . . . . ? C15 Fe2 C22 C23 -163.2(8) . . . . ? C20 Fe2 C22 C21 39.2(5) . . . . ? C14 Fe2 C22 C21 179.5(5) . . . . ? C19 Fe2 C22 C21 85.3(6) . . . . ? C16 Fe2 C22 C21 -68.5(6) . . . . ? C23 Fe2 C22 C21 121.2(7) . . . . ? C17 Fe2 C22 C21 -107.5(6) . . . . ? C18 Fe2 C22 C21 -149.5(5) . . . . ? C15 Fe2 C22 C21 -42.0(11) . . . . ? C21 C22 C23 C19 1.0(8) . . . . ? Fe2 C22 C23 C19 59.7(5) . . . . ? C21 C22 C23 Fe2 -58.7(5) . . . . ? C20 C19 C23 C22 -0.7(7) . . . . ? Fe2 C19 C23 C22 -60.4(5) . . . . ? C20 C19 C23 Fe2 59.7(4) . . . . ? C21 Fe2 C23 C22 35.9(5) . . . . ? C20 Fe2 C23 C22 81.5(6) . . . . ? C14 Fe2 C23 C22 -151.7(4) . . . . ? C19 Fe2 C23 C22 121.6(7) . . . . ? C16 Fe2 C23 C22 -24.8(11) . . . . ? C17 Fe2 C23 C22 -64.4(6) . . . . ? C18 Fe2 C23 C22 -107.6(5) . . . . ? C15 Fe2 C23 C22 167.3(6) . . . . ? C21 Fe2 C23 C19 -85.7(5) . . . . ? C20 Fe2 C23 C19 -40.1(5) . . . . ? C14 Fe2 C23 C19 86.7(5) . . . . ? C16 Fe2 C23 C19 -146.4(9) . . . . ? C17 Fe2 C23 C19 174.0(5) . . . . ? C22 Fe2 C23 C19 -121.6(7) . . . . ? C18 Fe2 C23 C19 130.8(5) . . . . ? C15 Fe2 C23 C19 45.6(9) . . . . ? ######################################################## # END of CIF ######################################################## # Attachment 'Js14(3).cif' #============================================================================ data_js14 _database_code_depnum_ccdc_archive 'CCDC 601974' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C23 H24 Fe2 Pd0.50 Te2 +, F6 P1 -, C2 H3 N' _chemical_formula_sum 'C25 H27 F6 Fe2 N P Pd0.50 Te2' _chemical_formula_weight 906.55 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.834(4) _cell_length_b 11.472(4) _cell_length_c 11.907(4) _cell_angle_alpha 79.70(3) _cell_angle_beta 82.04(3) _cell_angle_gamma 84.55(3) _cell_volume 1438.3(9) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1266 _cell_measurement_theta_min 4.0 _cell_measurement_theta_max 30.0 _exptl_crystal_description prism _exptl_crystal_colour blu _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.27 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.093 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 864 _exptl_absorpt_coefficient_mu 3.410 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.545 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1986)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction CCD diffractometer' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 12099 _diffrn_reflns_av_R_equivalents 0.0531 _diffrn_reflns_av_sigmaI/netI 0.1757 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 3.97 _diffrn_reflns_theta_max 32.33 _diffrn_reflns_theta_full 32.33 _diffrn_measured_fraction_theta_max 0.830 _diffrn_measured_fraction_theta_full 0.830 _reflns_number_total 8528 _reflns_number_gt 2800 _reflns_threshold_expression I>2sigma(I) _computing_data_collection 'Oxford Diffraction software' _computing_cell_refinement 'Oxford Diffraction software' _computing_data_reduction 'Oxford Diffraction software' _computing_structure_solution 'SIR97 (Giacovazzo et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1997)' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8528 _refine_ls_number_parameters 341 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1198 _refine_ls_R_factor_gt 0.0661 _refine_ls_wR_factor_ref 0.1687 _refine_ls_wR_factor_gt 0.1523 _refine_ls_goodness_of_fit_ref 0.716 _refine_ls_restrained_S_all 0.716 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 2.718 _refine_diff_density_min -1.975 _refine_diff_density_rms 0.223 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pd Pd 0.0000 0.0000 0.0000 0.0380(2) Uani 1 2 d S . . Te1 Te -0.01032(5) -0.21718(5) -0.02988(5) 0.04496(18) Uani 1 1 d . . . Te2 Te -0.17957(5) 0.06018(5) -0.12814(5) 0.04486(18) Uani 1 1 d . . . Fe1 Fe -0.30435(12) -0.35346(12) 0.08113(11) 0.0488(3) Uani 1 1 d . . . Fe2 Fe -0.23054(12) 0.32613(12) -0.34256(11) 0.0499(3) Uani 1 1 d . . . C1 C 0.0185(10) -0.2007(9) -0.2142(8) 0.059(3) Uani 1 1 d . . . H11 H 0.0942 -0.2481 -0.2359 0.070 Uiso 1 1 calc R . . H12 H -0.0505 -0.2338 -0.2387 0.070 Uiso 1 1 calc R . . C2 C 0.0293(9) -0.0752(9) -0.2784(8) 0.056(2) Uani 1 1 d . . . H21 H 0.0681 -0.0789 -0.3562 0.067 Uiso 1 1 calc R . . H22 H 0.0849 -0.0364 -0.2419 0.067 Uiso 1 1 calc R . . C3 C -0.0936(11) 0.0025(11) -0.2846(8) 0.079(4) Uani 1 1 d . . . H31 H -0.1530 -0.0414 -0.3111 0.094 Uiso 1 1 calc R . . H32 H -0.0783 0.0725 -0.3424 0.094 Uiso 1 1 calc R . . C4 C -0.2060(9) -0.2188(9) -0.0054(8) 0.054(2) Uani 1 1 d . . . C5 C -0.2814(9) -0.1810(9) 0.0915(9) 0.065(3) Uani 1 1 d . . . H5 H -0.2536 -0.1516 0.1507 0.078 Uiso 1 1 calc R . . C6 C -0.4070(10) -0.1969(10) 0.0798(12) 0.077(3) Uani 1 1 d . . . H6 H -0.4763 -0.1819 0.1321 0.092 Uiso 1 1 calc R . . C7 C -0.4100(10) -0.2383(11) -0.0221(11) 0.081(4) Uani 1 1 d . . . H7 H -0.4815 -0.2548 -0.0497 0.098 Uiso 1 1 calc R . . C8 C -0.2842(9) -0.2516(9) -0.0783(9) 0.062(3) Uani 1 1 d . . . H8 H -0.2594 -0.2767 -0.1485 0.074 Uiso 1 1 calc R . . C9 C -0.1837(12) -0.4798(11) 0.1529(15) 0.096(5) Uani 1 1 d . . . H9 H -0.0992 -0.4716 0.1533 0.115 Uiso 1 1 calc R . . C10 C -0.283(2) -0.4512(12) 0.2374(11) 0.112(6) Uani 1 1 d . . . H10 H -0.2781 -0.4206 0.3038 0.135 Uiso 1 1 calc R . . C11 C -0.3907(17) -0.4800(16) 0.197(2) 0.121(6) Uani 1 1 d . . . H111 H -0.4717 -0.4720 0.2340 0.145 Uiso 1 1 calc R . . C12 C -0.3605(16) -0.5199(12) 0.0989(16) 0.095(4) Uani 1 1 d . . . H121 H -0.4160 -0.5433 0.0557 0.114 Uiso 1 1 calc R . . C13 C -0.2353(14) -0.5212(10) 0.0719(11) 0.077(3) Uani 1 1 d . . . H13 H -0.1909 -0.5468 0.0071 0.092 Uiso 1 1 calc R . . C14 C -0.1684(8) 0.2395(8) -0.1930(6) 0.043(2) Uani 1 1 d . . . C15 C -0.0698(9) 0.3006(10) -0.2655(9) 0.063(3) Uani 1 1 d . . . H15 H 0.0072 0.2666 -0.2933 0.075 Uiso 1 1 calc R . . C16 C -0.1120(10) 0.4244(11) -0.2875(9) 0.068(3) Uani 1 1 d . . . H16 H -0.0672 0.4846 -0.3333 0.081 Uiso 1 1 calc R . . C17 C -0.2313(10) 0.4388(9) -0.2285(9) 0.064(3) Uani 1 1 d . . . H17 H -0.2795 0.5103 -0.2281 0.077 Uiso 1 1 calc R . . C18 C -0.2662(8) 0.3282(8) -0.1701(7) 0.045(2) Uani 1 1 d . . . H18 H -0.3415 0.3142 -0.1236 0.054 Uiso 1 1 calc R . . C19 C -0.2978(15) 0.2136(13) -0.4285(12) 0.087(4) Uani 1 1 d . . . H19 H -0.3068 0.1333 -0.4014 0.105 Uiso 1 1 calc R . . C20 C -0.1918(16) 0.2635(16) -0.4939(11) 0.104(6) Uani 1 1 d . . . H20 H -0.1186 0.2221 -0.5201 0.125 Uiso 1 1 calc R . . C21 C -0.2168(13) 0.3887(15) -0.5127(9) 0.099(5) Uani 1 1 d . . . H211 H -0.1613 0.4445 -0.5497 0.119 Uiso 1 1 calc R . . C22 C -0.3406(13) 0.4131(12) -0.4655(10) 0.082(4) Uani 1 1 d . . . H221 H -0.3844 0.4872 -0.4690 0.099 Uiso 1 1 calc R . . C23 C -0.3848(12) 0.3039(14) -0.4122(11) 0.084(4) Uani 1 1 d . . . H23 H -0.4635 0.2944 -0.3708 0.101 Uiso 1 1 calc R . . P P 0.2402(3) 0.2086(3) -0.5078(3) 0.0665(8) Uani 1 1 d . . . F1 F 0.1137(8) 0.1482(10) -0.5017(9) 0.157(4) Uani 1 1 d . . . F2 F 0.2367(14) 0.2503(13) -0.6350(8) 0.216(6) Uani 1 1 d . . . F3 F 0.3084(9) 0.0921(10) -0.5361(11) 0.187(5) Uani 1 1 d . . . F4 F 0.2196(12) 0.1633(11) -0.3745(8) 0.181(5) Uani 1 1 d . . . F5 F 0.1687(10) 0.3244(9) -0.4753(10) 0.170(5) Uani 1 1 d . . . F6 F 0.3610(9) 0.2610(13) -0.5133(13) 0.221(7) Uani 1 1 d . . . N N -0.7178(9) -0.1582(10) -0.1199(10) 0.087(3) Uani 1 1 d . . . C24 C -0.6585(12) -0.1475(14) -0.1991(13) 0.097(5) Uani 1 1 d . . . C25 C -0.5784(16) -0.129(2) -0.3104(13) 0.200(12) Uani 1 1 d . . . H251 H -0.5166 -0.0755 -0.3081 0.300 Uiso 1 1 calc R . . H252 H -0.6287 -0.0968 -0.3705 0.300 Uiso 1 1 calc R . . H253 H -0.5377 -0.2042 -0.3252 0.300 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pd 0.0361(5) 0.0383(5) 0.0396(5) -0.0056(4) -0.0061(4) -0.0013(4) Te1 0.0449(3) 0.0393(4) 0.0508(4) -0.0063(3) -0.0092(3) -0.0011(2) Te2 0.0434(3) 0.0419(4) 0.0497(4) -0.0049(3) -0.0123(3) -0.0007(2) Fe1 0.0489(8) 0.0436(8) 0.0523(8) -0.0017(6) -0.0070(6) -0.0064(6) Fe2 0.0514(8) 0.0517(9) 0.0445(7) -0.0011(6) -0.0102(6) 0.0000(6) C1 0.073(7) 0.050(6) 0.051(6) -0.017(5) -0.001(5) 0.013(5) C2 0.057(6) 0.057(7) 0.055(6) -0.015(5) -0.001(5) -0.003(5) C3 0.120(10) 0.070(8) 0.044(6) -0.009(6) -0.028(6) 0.026(7) C4 0.052(6) 0.052(6) 0.056(6) -0.010(5) 0.004(5) -0.006(4) C5 0.057(7) 0.055(7) 0.077(7) 0.008(5) -0.004(5) -0.012(5) C6 0.053(7) 0.061(8) 0.118(11) -0.021(7) -0.011(7) -0.001(5) C7 0.050(7) 0.076(9) 0.108(10) 0.038(7) -0.036(7) -0.023(5) C8 0.058(7) 0.066(7) 0.058(6) 0.010(5) -0.014(5) -0.013(5) C9 0.077(9) 0.059(8) 0.142(13) 0.041(8) -0.050(10) -0.012(6) C10 0.21(2) 0.062(9) 0.050(8) 0.007(6) -0.015(11) 0.029(11) C11 0.106(13) 0.089(12) 0.131(16) 0.050(11) 0.008(12) 0.016(10) C12 0.101(12) 0.066(9) 0.120(13) 0.013(9) -0.049(10) -0.023(8) C13 0.094(10) 0.049(7) 0.083(9) -0.008(6) -0.009(8) 0.010(6) C14 0.047(5) 0.058(6) 0.023(4) -0.012(4) 0.002(3) -0.004(4) C15 0.043(6) 0.072(8) 0.076(7) -0.014(6) -0.009(5) -0.011(5) C16 0.069(7) 0.074(9) 0.056(6) 0.005(6) -0.006(5) -0.019(6) C17 0.080(8) 0.043(6) 0.069(7) -0.010(5) -0.021(6) 0.009(5) C18 0.049(5) 0.038(5) 0.046(5) -0.005(4) -0.004(4) 0.003(4) C19 0.108(11) 0.080(10) 0.079(9) -0.017(8) -0.045(8) 0.018(8) C20 0.136(14) 0.128(14) 0.056(8) -0.044(9) -0.043(8) 0.060(11) C21 0.098(11) 0.140(15) 0.042(7) 0.028(7) -0.020(6) 0.007(9) C22 0.100(10) 0.071(9) 0.073(8) 0.012(7) -0.040(7) 0.004(7) C23 0.080(9) 0.104(11) 0.074(8) -0.020(8) -0.034(7) 0.007(8) P 0.0614(18) 0.075(2) 0.0647(19) -0.0156(16) -0.0060(14) -0.0098(15) F1 0.096(6) 0.190(10) 0.196(10) -0.071(8) 0.041(6) -0.074(6) F2 0.326(17) 0.252(16) 0.074(6) 0.031(7) -0.050(8) -0.117(13) F3 0.135(9) 0.136(9) 0.277(14) -0.080(10) 0.059(8) 0.013(7) F4 0.255(14) 0.179(12) 0.101(7) -0.007(7) -0.027(8) 0.005(9) F5 0.190(10) 0.103(7) 0.200(10) -0.050(7) 0.065(8) -0.003(7) F6 0.088(7) 0.294(16) 0.327(16) -0.169(14) 0.014(8) -0.090(8) N 0.053(6) 0.114(9) 0.089(8) -0.021(7) 0.003(5) 0.009(6) C24 0.051(8) 0.138(13) 0.093(10) -0.016(9) 0.001(7) 0.019(8) C25 0.100(13) 0.37(4) 0.081(11) 0.026(15) 0.029(9) 0.032(17) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pd Te1 2.5938(11) . ? Pd Te1 2.5938(11) 2 ? Pd Te2 2.6037(11) . ? Pd Te2 2.6037(11) 2 ? Te1 C4 2.101(9) . ? Te1 C1 2.150(9) . ? Te2 C14 2.073(9) . ? Te2 C3 2.150(10) . ? Fe1 C4 2.005(10) . ? Fe1 C9 2.012(11) . ? Fe1 C13 2.014(11) . ? Fe1 C11 2.017(15) . ? Fe1 C6 2.020(11) . ? Fe1 C7 2.022(10) . ? Fe1 C10 2.024(13) . ? Fe1 C12 2.025(13) . ? Fe1 C8 2.039(10) . ? Fe1 C5 2.045(11) . ? Fe2 C21 2.015(11) . ? Fe2 C23 2.021(11) . ? Fe2 C19 2.026(13) . ? Fe2 C16 2.031(11) . ? Fe2 C17 2.034(10) . ? Fe2 C20 2.034(11) . ? Fe2 C18 2.040(9) . ? Fe2 C14 2.046(8) . ? Fe2 C15 2.052(10) . ? Fe2 C22 2.072(11) . ? C1 C2 1.512(14) . ? C1 H11 0.9700 . ? C1 H12 0.9700 . ? C2 C3 1.534(13) . ? C2 H21 0.9700 . ? C2 H22 0.9700 . ? C3 H31 0.9700 . ? C3 H32 0.9700 . ? C4 C8 1.412(13) . ? C4 C5 1.427(13) . ? C5 C6 1.420(14) . ? C5 H5 0.9300 . ? C6 C7 1.385(15) . ? C6 H6 0.9300 . ? C7 C8 1.439(15) . ? C7 H7 0.9300 . ? C8 H8 0.9300 . ? C9 C13 1.354(17) . ? C9 C10 1.425(19) . ? C9 H9 0.9300 . ? C10 C11 1.41(2) . ? C10 H10 0.9300 . ? C11 C12 1.32(2) . ? C11 H111 0.9300 . ? C12 C13 1.349(17) . ? C12 H121 0.9300 . ? C13 H13 0.9300 . ? C14 C15 1.431(12) . ? C14 C18 1.431(11) . ? C15 C16 1.439(15) . ? C15 H15 0.9300 . ? C16 C17 1.393(14) . ? C16 H16 0.9300 . ? C17 C18 1.392(13) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 C23 1.354(16) . ? C19 C20 1.404(19) . ? C19 H19 0.9300 . ? C20 C21 1.420(19) . ? C20 H20 0.9300 . ? C21 C22 1.403(17) . ? C21 H211 0.9300 . ? C22 C23 1.395(18) . ? C22 H221 0.9300 . ? C23 H23 0.9300 . ? P F6 1.480(9) . ? P F2 1.508(9) . ? P F3 1.533(10) . ? P F5 1.556(9) . ? P F4 1.572(10) . ? P F1 1.581(8) . ? N C24 1.059(13) . ? C24 C25 1.473(18) . ? C25 H251 0.9600 . ? C25 H252 0.9600 . ? C25 H253 0.9600 . ? 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_3 _geom_angle_publ_flag Te1 Pd Te1 180.00(2) . 2 ? Te1 Pd Te2 87.89(3) . . ? Te1 Pd Te2 92.11(3) 2 . ? Te1 Pd Te2 92.11(3) . 2 ? Te1 Pd Te2 87.89(3) 2 2 ? Te2 Pd Te2 180.00(2) . 2 ? C4 Te1 C1 98.5(4) . . ? C4 Te1 Pd 96.9(3) . . ? C1 Te1 Pd 102.3(3) . . ? C14 Te2 C3 94.6(4) . . ? C14 Te2 Pd 106.3(2) . . ? C3 Te2 Pd 100.4(3) . . ? C4 Fe1 C9 107.9(5) . . ? C4 Fe1 C13 118.8(5) . . ? C9 Fe1 C13 39.3(5) . . ? C4 Fe1 C11 168.2(9) . . ? C9 Fe1 C11 67.3(6) . . ? C13 Fe1 C11 64.9(6) . . ? C4 Fe1 C6 69.1(4) . . ? C9 Fe1 C6 150.9(7) . . ? C13 Fe1 C6 167.5(6) . . ? C11 Fe1 C6 109.5(6) . . ? C4 Fe1 C7 69.0(4) . . ? C9 Fe1 C7 168.0(7) . . ? C13 Fe1 C7 131.1(6) . . ? C11 Fe1 C7 118.0(6) . . ? C6 Fe1 C7 40.1(5) . . ? C4 Fe1 C10 128.4(7) . . ? C9 Fe1 C10 41.3(6) . . ? C13 Fe1 C10 67.3(5) . . ? C11 Fe1 C10 40.9(6) . . ? C6 Fe1 C10 116.6(6) . . ? C7 Fe1 C10 149.6(7) . . ? C4 Fe1 C12 151.5(7) . . ? C9 Fe1 C12 66.6(5) . . ? C13 Fe1 C12 39.0(5) . . ? C11 Fe1 C12 38.0(6) . . ? C6 Fe1 C12 129.8(6) . . ? C7 Fe1 C12 110.2(5) . . ? C10 Fe1 C12 67.2(6) . . ? C4 Fe1 C8 40.9(4) . . ? C9 Fe1 C8 128.7(6) . . ? C13 Fe1 C8 110.0(5) . . ? C11 Fe1 C8 150.6(8) . . ? C6 Fe1 C8 68.9(5) . . ? C7 Fe1 C8 41.5(4) . . ? C10 Fe1 C8 167.2(8) . . ? C12 Fe1 C8 119.2(6) . . ? C4 Fe1 C5 41.2(4) . . ? C9 Fe1 C5 117.6(5) . . ? C13 Fe1 C5 151.3(5) . . ? C11 Fe1 C5 130.2(8) . . ? C6 Fe1 C5 40.9(4) . . ? C7 Fe1 C5 68.3(5) . . ? C10 Fe1 C5 107.0(6) . . ? C12 Fe1 C5 166.9(7) . . ? C8 Fe1 C5 69.0(4) . . ? C21 Fe2 C23 67.3(6) . . ? C21 Fe2 C19 68.6(6) . . ? C23 Fe2 C19 39.1(5) . . ? C21 Fe2 C16 102.6(6) . . ? C23 Fe2 C16 153.8(5) . . ? C19 Fe2 C16 161.7(6) . . ? C21 Fe2 C17 120.4(6) . . ? C23 Fe2 C17 122.6(5) . . ? C19 Fe2 C17 158.2(6) . . ? C16 Fe2 C17 40.1(4) . . ? C21 Fe2 C20 41.1(6) . . ? C23 Fe2 C20 66.5(6) . . ? C19 Fe2 C20 40.5(5) . . ? C16 Fe2 C20 122.6(6) . . ? C17 Fe2 C20 158.1(7) . . ? C21 Fe2 C18 158.4(6) . . ? C23 Fe2 C18 112.6(5) . . ? C19 Fe2 C18 126.1(5) . . ? C16 Fe2 C18 67.5(4) . . ? C17 Fe2 C18 40.0(4) . . ? C20 Fe2 C18 160.4(6) . . ? C21 Fe2 C14 155.6(5) . . ? C23 Fe2 C14 129.5(5) . . ? C19 Fe2 C14 112.0(5) . . ? C16 Fe2 C14 69.1(4) . . ? C17 Fe2 C14 68.7(4) . . ? C20 Fe2 C14 123.1(5) . . ? C18 Fe2 C14 41.0(3) . . ? C21 Fe2 C15 118.0(5) . . ? C23 Fe2 C15 164.8(5) . . ? C19 Fe2 C15 127.3(5) . . ? C16 Fe2 C15 41.3(4) . . ? C17 Fe2 C15 68.4(4) . . ? C20 Fe2 C15 107.4(5) . . ? C18 Fe2 C15 68.1(4) . . ? C14 Fe2 C15 40.9(4) . . ? C21 Fe2 C22 40.1(5) . . ? C23 Fe2 C22 39.8(5) . . ? C19 Fe2 C22 67.2(5) . . ? C16 Fe2 C22 117.1(5) . . ? C17 Fe2 C22 105.9(5) . . ? C20 Fe2 C22 67.4(5) . . ? C18 Fe2 C22 125.6(5) . . ? C14 Fe2 C22 164.1(5) . . ? C15 Fe2 C22 152.7(5) . . ? C2 C1 Te1 114.9(6) . . ? C2 C1 H11 108.5 . . ? Te1 C1 H11 108.5 . . ? C2 C1 H12 108.5 . . ? Te1 C1 H12 108.5 . . ? H11 C1 H12 107.5 . . ? C1 C2 C3 115.9(9) . . ? C1 C2 H21 108.3 . . ? C3 C2 H21 108.3 . . ? C1 C2 H22 108.3 . . ? C3 C2 H22 108.3 . . ? H21 C2 H22 107.4 . . ? C2 C3 Te2 116.7(6) . . ? C2 C3 H31 108.1 . . ? Te2 C3 H31 108.1 . . ? C2 C3 H32 108.1 . . ? Te2 C3 H32 108.1 . . ? H31 C3 H32 107.3 . . ? C8 C4 C5 109.1(9) . . ? C8 C4 Fe1 70.8(5) . . ? C5 C4 Fe1 70.9(6) . . ? C8 C4 Te1 128.1(7) . . ? C5 C4 Te1 122.7(7) . . ? Fe1 C4 Te1 125.9(5) . . ? C6 C5 C4 106.6(10) . . ? C6 C5 Fe1 68.6(6) . . ? C4 C5 Fe1 67.9(6) . . ? C6 C5 H5 126.7 . . ? C4 C5 H5 126.7 . . ? Fe1 C5 H5 128.3 . . ? C7 C6 C5 109.1(10) . . ? C7 C6 Fe1 70.0(6) . . ? C5 C6 Fe1 70.5(6) . . ? C7 C6 H6 125.5 . . ? C5 C6 H6 125.5 . . ? Fe1 C6 H6 125.6 . . ? C6 C7 C8 108.8(10) . . ? C6 C7 Fe1 69.9(6) . . ? C8 C7 Fe1 69.9(5) . . ? C6 C7 H7 125.6 . . ? C8 C7 H7 125.6 . . ? Fe1 C7 H7 126.2 . . ? C4 C8 C7 106.3(10) . . ? C4 C8 Fe1 68.3(5) . . ? C7 C8 Fe1 68.6(6) . . ? C4 C8 H8 126.9 . . ? C7 C8 H8 126.9 . . ? Fe1 C8 H8 127.7 . . ? C13 C9 C10 107.2(13) . . ? C13 C9 Fe1 70.4(7) . . ? C10 C9 Fe1 69.8(7) . . ? C13 C9 H9 126.4 . . ? C10 C9 H9 126.4 . . ? Fe1 C9 H9 125.0 . . ? C11 C10 C9 103.8(14) . . ? C11 C10 Fe1 69.3(8) . . ? C9 C10 Fe1 68.9(7) . . ? C11 C10 H10 128.1 . . ? C9 C10 H10 128.1 . . ? Fe1 C10 H10 125.4 . . ? C12 C11 C10 110.4(16) . . ? C12 C11 Fe1 71.4(9) . . ? C10 C11 Fe1 69.8(9) . . ? C12 C11 H111 124.8 . . ? C10 C11 H111 124.8 . . ? Fe1 C11 H111 125.6 . . ? C11 C12 C13 108.5(14) . . ? C11 C12 Fe1 70.6(9) . . ? C13 C12 Fe1 70.0(7) . . ? C11 C12 H121 125.8 . . ? C13 C12 H121 125.8 . . ? Fe1 C12 H121 125.2 . . ? C12 C13 C9 110.1(13) . . ? C12 C13 Fe1 71.0(7) . . ? C9 C13 Fe1 70.3(7) . . ? C12 C13 H13 124.9 . . ? C9 C13 H13 124.9 . . ? Fe1 C13 H13 125.4 . . ? C15 C14 C18 106.4(9) . . ? C15 C14 Fe2 69.8(5) . . ? C18 C14 Fe2 69.3(5) . . ? C15 C14 Te2 130.1(7) . . ? C18 C14 Te2 123.5(6) . . ? Fe2 C14 Te2 125.6(4) . . ? C14 C15 C16 107.3(8) . . ? C14 C15 Fe2 69.4(5) . . ? C16 C15 Fe2 68.6(6) . . ? C14 C15 H15 126.4 . . ? C16 C15 H15 126.4 . . ? Fe2 C15 H15 127.2 . . ? C17 C16 C15 108.4(9) . . ? C17 C16 Fe2 70.1(6) . . ? C15 C16 Fe2 70.1(6) . . ? C17 C16 H16 125.8 . . ? C15 C16 H16 125.8 . . ? Fe2 C16 H16 125.5 . . ? C18 C17 C16 108.6(9) . . ? C18 C17 Fe2 70.2(6) . . ? C16 C17 Fe2 69.8(6) . . ? C18 C17 H17 125.7 . . ? C16 C17 H17 125.7 . . ? Fe2 C17 H17 125.8 . . ? C17 C18 C14 109.3(9) . . ? C17 C18 Fe2 69.8(6) . . ? C14 C18 Fe2 69.7(5) . . ? C17 C18 H18 125.3 . . ? C14 C18 H18 125.3 . . ? Fe2 C18 H18 126.8 . . ? C23 C19 C20 107.5(14) . . ? C23 C19 Fe2 70.3(8) . . ? C20 C19 Fe2 70.1(8) . . ? C23 C19 H19 126.3 . . ? C20 C19 H19 126.3 . . ? Fe2 C19 H19 125.0 . . ? C19 C20 C21 107.4(12) . . ? C19 C20 Fe2 69.4(7) . . ? C21 C20 Fe2 68.7(7) . . ? C19 C20 H20 126.3 . . ? C21 C20 H20 126.3 . . ? Fe2 C20 H20 127.1 . . ? C22 C21 C20 107.6(13) . . ? C22 C21 Fe2 72.1(7) . . ? C20 C21 Fe2 70.2(7) . . ? C22 C21 H211 126.2 . . ? C20 C21 H211 126.2 . . ? Fe2 C21 H211 123.1 . . ? C23 C22 C21 106.2(12) . . ? C23 C22 Fe2 68.1(6) . . ? C21 C22 Fe2 67.7(6) . . ? C23 C22 H221 126.9 . . ? C21 C22 H221 126.9 . . ? Fe2 C22 H221 128.8 . . ? C19 C23 C22 111.1(14) . . ? C19 C23 Fe2 70.6(7) . . ? C22 C23 Fe2 72.1(7) . . ? C19 C23 H23 124.4 . . ? C22 C23 H23 124.4 . . ? Fe2 C23 H23 124.4 . . ? F6 P F2 91.3(8) . . ? F6 P F3 90.7(7) . . ? F2 P F3 88.5(8) . . ? F6 P F5 90.4(7) . . ? F2 P F5 93.1(8) . . ? F3 P F5 178.0(6) . . ? F6 P F4 97.9(8) . . ? F2 P F4 170.3(8) . . ? F3 P F4 94.5(7) . . ? F5 P F4 83.7(6) . . ? F6 P F1 178.0(7) . . ? F2 P F1 89.2(7) . . ? F3 P F1 87.4(6) . . ? F5 P F1 91.5(6) . . ? F4 P F1 81.7(7) . . ? N C24 C25 178.3(17) . . ? C24 C25 H251 109.5 . . ? C24 C25 H252 109.5 . . ? H251 C25 H252 109.5 . . ? C24 C25 H253 109.5 . . ? H251 C25 H253 109.5 . . ? H252 C25 H253 109.5 . . ? 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 Te1 Pd Te1 C4 85(100) 2 . . . ? Te2 Pd Te1 C4 -43.8(3) . . . . ? Te2 Pd Te1 C4 136.2(3) 2 . . . ? Te1 Pd Te1 C1 -175(100) 2 . . . ? Te2 Pd Te1 C1 56.5(3) . . . . ? Te2 Pd Te1 C1 -123.5(3) 2 . . . ? Te1 Pd Te2 C14 -157.1(2) . . . . ? Te1 Pd Te2 C14 22.9(2) 2 . . . ? Te2 Pd Te2 C14 -137(100) 2 . . . ? Te1 Pd Te2 C3 -59.1(4) . . . . ? Te1 Pd Te2 C3 120.9(4) 2 . . . ? Te2 Pd Te2 C3 -38(100) 2 . . . ? C4 Te1 C1 C2 95.7(8) . . . . ? Pd Te1 C1 C2 -3.3(8) . . . . ? Te1 C1 C2 C3 -76.3(10) . . . . ? C1 C2 C3 Te2 71.8(11) . . . . ? C14 Te2 C3 C2 118.6(9) . . . . ? Pd Te2 C3 C2 11.0(10) . . . . ? C9 Fe1 C4 C8 129.1(8) . . . . ? C13 Fe1 C4 C8 87.8(7) . . . . ? C11 Fe1 C4 C8 -167(3) . . . . ? C6 Fe1 C4 C8 -81.6(7) . . . . ? C7 Fe1 C4 C8 -38.5(7) . . . . ? C10 Fe1 C4 C8 170.5(8) . . . . ? C12 Fe1 C4 C8 55.5(12) . . . . ? C5 Fe1 C4 C8 -119.2(8) . . . . ? C9 Fe1 C4 C5 -111.7(8) . . . . ? C13 Fe1 C4 C5 -153.0(7) . . . . ? C11 Fe1 C4 C5 -48(3) . . . . ? C6 Fe1 C4 C5 37.6(6) . . . . ? C7 Fe1 C4 C5 80.7(7) . . . . ? C10 Fe1 C4 C5 -70.3(9) . . . . ? C12 Fe1 C4 C5 174.7(10) . . . . ? C8 Fe1 C4 C5 119.2(8) . . . . ? C9 Fe1 C4 Te1 5.4(8) . . . . ? C13 Fe1 C4 Te1 -36.0(8) . . . . ? C11 Fe1 C4 Te1 69(3) . . . . ? C6 Fe1 C4 Te1 154.7(7) . . . . ? C7 Fe1 C4 Te1 -162.3(8) . . . . ? C10 Fe1 C4 Te1 46.7(9) . . . . ? C12 Fe1 C4 Te1 -68.3(12) . . . . ? C8 Fe1 C4 Te1 -123.7(8) . . . . ? C5 Fe1 C4 Te1 117.1(9) . . . . ? C1 Te1 C4 C8 23.9(9) . . . . ? Pd Te1 C4 C8 127.5(8) . . . . ? C1 Te1 C4 C5 -153.9(8) . . . . ? Pd Te1 C4 C5 -50.4(8) . . . . ? C1 Te1 C4 Fe1 117.0(6) . . . . ? Pd Te1 C4 Fe1 -139.5(5) . . . . ? C8 C4 C5 C6 2.9(11) . . . . ? Fe1 C4 C5 C6 -57.9(7) . . . . ? Te1 C4 C5 C6 -178.9(7) . . . . ? C8 C4 C5 Fe1 60.8(7) . . . . ? Te1 C4 C5 Fe1 -121.0(7) . . . . ? C4 Fe1 C5 C6 119.4(10) . . . . ? C9 Fe1 C5 C6 -154.6(9) . . . . ? C13 Fe1 C5 C6 175.2(10) . . . . ? C11 Fe1 C5 C6 -72.1(11) . . . . ? C7 Fe1 C5 C6 36.9(7) . . . . ? C10 Fe1 C5 C6 -111.2(10) . . . . ? C12 Fe1 C5 C6 -49(2) . . . . ? C8 Fe1 C5 C6 81.7(8) . . . . ? C9 Fe1 C5 C4 86.0(8) . . . . ? C13 Fe1 C5 C4 55.8(12) . . . . ? C11 Fe1 C5 C4 168.6(9) . . . . ? C6 Fe1 C5 C4 -119.4(10) . . . . ? C7 Fe1 C5 C4 -82.4(7) . . . . ? C10 Fe1 C5 C4 129.5(9) . . . . ? C12 Fe1 C5 C4 -169(2) . . . . ? C8 Fe1 C5 C4 -37.7(6) . . . . ? C4 C5 C6 C7 -2.3(12) . . . . ? Fe1 C5 C6 C7 -59.6(8) . . . . ? C4 C5 C6 Fe1 57.4(7) . . . . ? C4 Fe1 C6 C7 81.9(7) . . . . ? C9 Fe1 C6 C7 171.2(10) . . . . ? C13 Fe1 C6 C7 -50(3) . . . . ? C11 Fe1 C6 C7 -110.7(10) . . . . ? C10 Fe1 C6 C7 -154.6(10) . . . . ? C12 Fe1 C6 C7 -73.1(10) . . . . ? C8 Fe1 C6 C7 38.0(6) . . . . ? C5 Fe1 C6 C7 119.8(10) . . . . ? C4 Fe1 C6 C5 -38.0(6) . . . . ? C9 Fe1 C6 C5 51.4(14) . . . . ? C13 Fe1 C6 C5 -169(2) . . . . ? C11 Fe1 C6 C5 129.5(10) . . . . ? C7 Fe1 C6 C5 -119.8(10) . . . . ? C10 Fe1 C6 C5 85.6(10) . . . . ? C12 Fe1 C6 C5 167.1(8) . . . . ? C8 Fe1 C6 C5 -81.9(7) . . . . ? C5 C6 C7 C8 0.8(13) . . . . ? Fe1 C6 C7 C8 -59.2(7) . . . . ? C5 C6 C7 Fe1 59.9(8) . . . . ? C4 Fe1 C7 C6 -82.1(7) . . . . ? C9 Fe1 C7 C6 -159(2) . . . . ? C13 Fe1 C7 C6 167.4(8) . . . . ? C11 Fe1 C7 C6 87.4(11) . . . . ? C10 Fe1 C7 C6 49.2(15) . . . . ? C12 Fe1 C7 C6 128.4(9) . . . . ? C8 Fe1 C7 C6 -120.0(9) . . . . ? C5 Fe1 C7 C6 -37.7(6) . . . . ? C4 Fe1 C7 C8 37.9(6) . . . . ? C9 Fe1 C7 C8 -39(3) . . . . ? C13 Fe1 C7 C8 -72.6(9) . . . . ? C11 Fe1 C7 C8 -152.6(10) . . . . ? C6 Fe1 C7 C8 120.0(9) . . . . ? C10 Fe1 C7 C8 169.2(12) . . . . ? C12 Fe1 C7 C8 -111.6(9) . . . . ? C5 Fe1 C7 C8 82.4(7) . . . . ? C5 C4 C8 C7 -2.5(11) . . . . ? Fe1 C4 C8 C7 58.3(7) . . . . ? Te1 C4 C8 C7 179.4(7) . . . . ? C5 C4 C8 Fe1 -60.8(7) . . . . ? Te1 C4 C8 Fe1 121.1(8) . . . . ? C6 C7 C8 C4 1.1(12) . . . . ? Fe1 C7 C8 C4 -58.1(7) . . . . ? C6 C7 C8 Fe1 59.2(8) . . . . ? C9 Fe1 C8 C4 -71.1(9) . . . . ? C13 Fe1 C8 C4 -111.3(7) . . . . ? C11 Fe1 C8 C4 174.6(12) . . . . ? C6 Fe1 C8 C4 82.0(6) . . . . ? C7 Fe1 C8 C4 118.7(9) . . . . ? C10 Fe1 C8 C4 -36(3) . . . . ? C12 Fe1 C8 C4 -153.3(7) . . . . ? C5 Fe1 C8 C4 38.1(6) . . . . ? C4 Fe1 C8 C7 -118.7(9) . . . . ? C9 Fe1 C8 C7 170.3(8) . . . . ? C13 Fe1 C8 C7 130.0(8) . . . . ? C11 Fe1 C8 C7 55.9(15) . . . . ? C6 Fe1 C8 C7 -36.7(7) . . . . ? C10 Fe1 C8 C7 -155(2) . . . . ? C12 Fe1 C8 C7 88.1(9) . . . . ? C5 Fe1 C8 C7 -80.6(8) . . . . ? C4 Fe1 C9 C13 -113.9(8) . . . . ? C11 Fe1 C9 C13 77.6(10) . . . . ? C6 Fe1 C9 C13 167.1(10) . . . . ? C7 Fe1 C9 C13 -41(3) . . . . ? C10 Fe1 C9 C13 117.7(13) . . . . ? C12 Fe1 C9 C13 36.2(8) . . . . ? C8 Fe1 C9 C13 -73.4(9) . . . . ? C5 Fe1 C9 C13 -157.6(8) . . . . ? C4 Fe1 C9 C10 128.4(11) . . . . ? C13 Fe1 C9 C10 -117.7(13) . . . . ? C11 Fe1 C9 C10 -40.1(10) . . . . ? C6 Fe1 C9 C10 49.4(15) . . . . ? C7 Fe1 C9 C10 -159(2) . . . . ? C12 Fe1 C9 C10 -81.5(10) . . . . ? C8 Fe1 C9 C10 168.9(10) . . . . ? C5 Fe1 C9 C10 84.7(11) . . . . ? C13 C9 C10 C11 0.1(14) . . . . ? Fe1 C9 C10 C11 60.9(9) . . . . ? C13 C9 C10 Fe1 -60.8(8) . . . . ? C4 Fe1 C10 C11 173.1(10) . . . . ? C9 Fe1 C10 C11 -114.8(14) . . . . ? C13 Fe1 C10 C11 -77.4(10) . . . . ? C6 Fe1 C10 C11 89.5(11) . . . . ? C7 Fe1 C10 C11 56.5(16) . . . . ? C12 Fe1 C10 C11 -34.9(10) . . . . ? C8 Fe1 C10 C11 -158(2) . . . . ? C5 Fe1 C10 C11 132.6(11) . . . . ? C4 Fe1 C10 C9 -72.1(10) . . . . ? C13 Fe1 C10 C9 37.4(8) . . . . ? C11 Fe1 C10 C9 114.8(14) . . . . ? C6 Fe1 C10 C9 -155.6(8) . . . . ? C7 Fe1 C10 C9 171.3(10) . . . . ? C12 Fe1 C10 C9 79.9(9) . . . . ? C8 Fe1 C10 C9 -43(3) . . . . ? C5 Fe1 C10 C9 -112.6(9) . . . . ? C9 C10 C11 C12 -0.7(16) . . . . ? Fe1 C10 C11 C12 60.0(11) . . . . ? C9 C10 C11 Fe1 -60.7(8) . . . . ? C4 Fe1 C11 C12 -149(2) . . . . ? C9 Fe1 C11 C12 -80.5(10) . . . . ? C13 Fe1 C11 C12 -37.4(9) . . . . ? C6 Fe1 C11 C12 130.5(10) . . . . ? C7 Fe1 C11 C12 87.5(11) . . . . ? C10 Fe1 C11 C12 -121.1(14) . . . . ? C8 Fe1 C11 C12 49.0(16) . . . . ? C5 Fe1 C11 C12 171.8(9) . . . . ? C4 Fe1 C11 C10 -27(3) . . . . ? C9 Fe1 C11 C10 40.5(9) . . . . ? C13 Fe1 C11 C10 83.6(10) . . . . ? C6 Fe1 C11 C10 -108.4(10) . . . . ? C7 Fe1 C11 C10 -151.5(9) . . . . ? C12 Fe1 C11 C10 121.1(14) . . . . ? C8 Fe1 C11 C10 170.1(10) . . . . ? C5 Fe1 C11 C10 -67.1(11) . . . . ? C10 C11 C12 C13 1.0(17) . . . . ? Fe1 C11 C12 C13 60.0(9) . . . . ? C10 C11 C12 Fe1 -59.1(11) . . . . ? C4 Fe1 C12 C11 167.0(11) . . . . ? C9 Fe1 C12 C11 82.6(11) . . . . ? C13 Fe1 C12 C11 119.0(13) . . . . ? C6 Fe1 C12 C11 -68.9(12) . . . . ? C7 Fe1 C12 C11 -109.9(11) . . . . ? C10 Fe1 C12 C11 37.5(10) . . . . ? C8 Fe1 C12 C11 -154.8(10) . . . . ? C5 Fe1 C12 C11 -29(3) . . . . ? C4 Fe1 C12 C13 48.0(14) . . . . ? C9 Fe1 C12 C13 -36.4(8) . . . . ? C11 Fe1 C12 C13 -119.0(13) . . . . ? C6 Fe1 C12 C13 172.1(8) . . . . ? C7 Fe1 C12 C13 131.0(9) . . . . ? C10 Fe1 C12 C13 -81.6(9) . . . . ? C8 Fe1 C12 C13 86.1(9) . . . . ? C5 Fe1 C12 C13 -148(2) . . . . ? C11 C12 C13 C9 -0.9(15) . . . . ? Fe1 C12 C13 C9 59.6(8) . . . . ? C11 C12 C13 Fe1 -60.4(11) . . . . ? C10 C9 C13 C12 0.4(13) . . . . ? Fe1 C9 C13 C12 -60.0(9) . . . . ? C10 C9 C13 Fe1 60.4(8) . . . . ? C4 Fe1 C13 C12 -156.1(9) . . . . ? C9 Fe1 C13 C12 120.7(12) . . . . ? C11 Fe1 C13 C12 36.5(9) . . . . ? C6 Fe1 C13 C12 -29(3) . . . . ? C7 Fe1 C13 C12 -69.8(11) . . . . ? C10 Fe1 C13 C12 81.3(10) . . . . ? C8 Fe1 C13 C12 -112.1(9) . . . . ? C5 Fe1 C13 C12 165.3(11) . . . . ? C4 Fe1 C13 C9 83.2(9) . . . . ? C11 Fe1 C13 C9 -84.2(10) . . . . ? C6 Fe1 C13 C9 -150(2) . . . . ? C7 Fe1 C13 C9 169.6(8) . . . . ? C10 Fe1 C13 C9 -39.3(9) . . . . ? C12 Fe1 C13 C9 -120.7(12) . . . . ? C8 Fe1 C13 C9 127.3(9) . . . . ? C5 Fe1 C13 C9 44.7(14) . . . . ? C21 Fe2 C14 C15 35.9(15) . . . . ? C23 Fe2 C14 C15 163.5(7) . . . . ? C19 Fe2 C14 C15 122.2(7) . . . . ? C16 Fe2 C14 C15 -38.1(6) . . . . ? C17 Fe2 C14 C15 -81.2(6) . . . . ? C20 Fe2 C14 C15 78.0(9) . . . . ? C18 Fe2 C14 C15 -117.5(8) . . . . ? C22 Fe2 C14 C15 -154.1(16) . . . . ? C21 Fe2 C14 C18 153.4(13) . . . . ? C23 Fe2 C14 C18 -79.1(7) . . . . ? C19 Fe2 C14 C18 -120.3(7) . . . . ? C16 Fe2 C14 C18 79.4(6) . . . . ? C17 Fe2 C14 C18 36.3(6) . . . . ? C20 Fe2 C14 C18 -164.6(8) . . . . ? C15 Fe2 C14 C18 117.5(8) . . . . ? C22 Fe2 C14 C18 -36.7(18) . . . . ? C21 Fe2 C14 Te2 -89.6(14) . . . . ? C23 Fe2 C14 Te2 38.0(8) . . . . ? C19 Fe2 C14 Te2 -3.3(7) . . . . ? C16 Fe2 C14 Te2 -163.6(6) . . . . ? C17 Fe2 C14 Te2 153.3(6) . . . . ? C20 Fe2 C14 Te2 -47.5(9) . . . . ? C18 Fe2 C14 Te2 117.0(7) . . . . ? C15 Fe2 C14 Te2 -125.5(8) . . . . ? C22 Fe2 C14 Te2 80.4(17) . . . . ? C3 Te2 C14 C15 -40.7(8) . . . . ? Pd Te2 C14 C15 61.6(8) . . . . ? C3 Te2 C14 C18 139.2(7) . . . . ? Pd Te2 C14 C18 -118.5(6) . . . . ? C3 Te2 C14 Fe2 52.0(5) . . . . ? Pd Te2 C14 Fe2 154.3(4) . . . . ? C18 C14 C15 C16 -1.6(10) . . . . ? Fe2 C14 C15 C16 58.3(7) . . . . ? Te2 C14 C15 C16 178.3(6) . . . . ? C18 C14 C15 Fe2 -59.9(6) . . . . ? Te2 C14 C15 Fe2 120.0(7) . . . . ? C21 Fe2 C15 C14 -164.1(7) . . . . ? C23 Fe2 C15 C14 -57(2) . . . . ? C19 Fe2 C15 C14 -80.6(8) . . . . ? C16 Fe2 C15 C14 119.2(8) . . . . ? C17 Fe2 C15 C14 82.0(6) . . . . ? C20 Fe2 C15 C14 -120.8(8) . . . . ? C18 Fe2 C15 C14 38.9(5) . . . . ? C22 Fe2 C15 C14 164.9(10) . . . . ? C21 Fe2 C15 C16 76.7(8) . . . . ? C23 Fe2 C15 C16 -176.2(17) . . . . ? C19 Fe2 C15 C16 160.1(8) . . . . ? C17 Fe2 C15 C16 -37.2(6) . . . . ? C20 Fe2 C15 C16 119.9(8) . . . . ? C18 Fe2 C15 C16 -80.4(6) . . . . ? C14 Fe2 C15 C16 -119.2(8) . . . . ? C22 Fe2 C15 C16 45.7(13) . . . . ? C14 C15 C16 C17 1.1(11) . . . . ? Fe2 C15 C16 C17 59.9(7) . . . . ? C14 C15 C16 Fe2 -58.8(6) . . . . ? C21 Fe2 C16 C17 122.5(7) . . . . ? C23 Fe2 C16 C17 58.6(13) . . . . ? C19 Fe2 C16 C17 -178.3(15) . . . . ? C20 Fe2 C16 C17 161.8(7) . . . . ? C18 Fe2 C16 C17 -37.2(6) . . . . ? C14 Fe2 C16 C17 -81.5(6) . . . . ? C15 Fe2 C16 C17 -119.2(9) . . . . ? C22 Fe2 C16 C17 82.5(8) . . . . ? C21 Fe2 C16 C15 -118.3(7) . . . . ? C23 Fe2 C16 C15 177.7(10) . . . . ? C19 Fe2 C16 C15 -59.1(17) . . . . ? C17 Fe2 C16 C15 119.2(9) . . . . ? C20 Fe2 C16 C15 -79.0(8) . . . . ? C18 Fe2 C16 C15 81.9(6) . . . . ? C14 Fe2 C16 C15 37.7(5) . . . . ? C22 Fe2 C16 C15 -158.3(7) . . . . ? C15 C16 C17 C18 -0.2(12) . . . . ? Fe2 C16 C17 C18 59.8(7) . . . . ? C15 C16 C17 Fe2 -59.9(7) . . . . ? C21 Fe2 C17 C18 168.0(7) . . . . ? C23 Fe2 C17 C18 87.0(8) . . . . ? C19 Fe2 C17 C18 59.0(15) . . . . ? C16 Fe2 C17 C18 -119.6(9) . . . . ? C20 Fe2 C17 C18 -164.2(12) . . . . ? C14 Fe2 C17 C18 -37.2(5) . . . . ? C15 Fe2 C17 C18 -81.3(6) . . . . ? C22 Fe2 C17 C18 127.0(7) . . . . ? C21 Fe2 C17 C16 -72.4(8) . . . . ? C23 Fe2 C17 C16 -153.5(7) . . . . ? C19 Fe2 C17 C16 178.6(12) . . . . ? C20 Fe2 C17 C16 -44.7(15) . . . . ? C18 Fe2 C17 C16 119.6(9) . . . . ? C14 Fe2 C17 C16 82.4(6) . . . . ? C15 Fe2 C17 C16 38.3(6) . . . . ? C22 Fe2 C17 C16 -113.4(7) . . . . ? C16 C17 C18 C14 -0.9(11) . . . . ? Fe2 C17 C18 C14 58.6(6) . . . . ? C16 C17 C18 Fe2 -59.5(7) . . . . ? C15 C14 C18 C17 1.5(10) . . . . ? Fe2 C14 C18 C17 -58.7(7) . . . . ? Te2 C14 C18 C17 -178.4(6) . . . . ? C15 C14 C18 Fe2 60.2(6) . . . . ? Te2 C14 C18 Fe2 -119.7(6) . . . . ? C21 Fe2 C18 C17 -29.0(16) . . . . ? C23 Fe2 C18 C17 -114.3(7) . . . . ? C19 Fe2 C18 C17 -156.8(7) . . . . ? C16 Fe2 C18 C17 37.3(6) . . . . ? C20 Fe2 C18 C17 162.4(15) . . . . ? C14 Fe2 C18 C17 120.8(8) . . . . ? C15 Fe2 C18 C17 82.1(7) . . . . ? C22 Fe2 C18 C17 -70.8(8) . . . . ? C21 Fe2 C18 C14 -149.9(13) . . . . ? C23 Fe2 C18 C14 124.9(7) . . . . ? C19 Fe2 C18 C14 82.3(7) . . . . ? C16 Fe2 C18 C14 -83.5(6) . . . . ? C17 Fe2 C18 C14 -120.8(8) . . . . ? C20 Fe2 C18 C14 41.6(18) . . . . ? C15 Fe2 C18 C14 -38.7(5) . . . . ? C22 Fe2 C18 C14 168.4(6) . . . . ? C21 Fe2 C19 C23 -80.0(9) . . . . ? C16 Fe2 C19 C23 -144.2(15) . . . . ? C17 Fe2 C19 C23 38.8(18) . . . . ? C20 Fe2 C19 C23 -118.0(13) . . . . ? C18 Fe2 C19 C23 81.8(10) . . . . ? C14 Fe2 C19 C23 126.3(8) . . . . ? C15 Fe2 C19 C23 170.4(8) . . . . ? C22 Fe2 C19 C23 -36.6(9) . . . . ? C21 Fe2 C19 C20 38.0(8) . . . . ? C23 Fe2 C19 C20 118.0(13) . . . . ? C16 Fe2 C19 C20 -26(2) . . . . ? C17 Fe2 C19 C20 156.8(12) . . . . ? C18 Fe2 C19 C20 -160.3(7) . . . . ? C14 Fe2 C19 C20 -115.7(8) . . . . ? C15 Fe2 C19 C20 -71.6(10) . . . . ? C22 Fe2 C19 C20 81.4(9) . . . . ? C23 C19 C20 C21 2.2(14) . . . . ? Fe2 C19 C20 C21 -58.4(8) . . . . ? C23 C19 C20 Fe2 60.6(8) . . . . ? C21 Fe2 C20 C19 -119.3(12) . . . . ? C23 Fe2 C20 C19 -37.4(8) . . . . ? C16 Fe2 C20 C19 170.5(7) . . . . ? C17 Fe2 C20 C19 -157.0(11) . . . . ? C18 Fe2 C20 C19 54.3(18) . . . . ? C14 Fe2 C20 C19 85.6(9) . . . . ? C15 Fe2 C20 C19 127.8(8) . . . . ? C22 Fe2 C20 C19 -80.8(8) . . . . ? C23 Fe2 C20 C21 81.9(9) . . . . ? C19 Fe2 C20 C21 119.3(12) . . . . ? C16 Fe2 C20 C21 -70.2(10) . . . . ? C17 Fe2 C20 C21 -37.7(17) . . . . ? C18 Fe2 C20 C21 173.6(12) . . . . ? C14 Fe2 C20 C21 -155.1(7) . . . . ? C15 Fe2 C20 C21 -113.0(9) . . . . ? C22 Fe2 C20 C21 38.5(8) . . . . ? C19 C20 C21 C22 -4.0(14) . . . . ? Fe2 C20 C21 C22 -62.9(8) . . . . ? C19 C20 C21 Fe2 58.9(8) . . . . ? C23 Fe2 C21 C22 37.3(8) . . . . ? C19 Fe2 C21 C22 79.6(9) . . . . ? C16 Fe2 C21 C22 -117.3(9) . . . . ? C17 Fe2 C21 C22 -78.3(10) . . . . ? C20 Fe2 C21 C22 117.0(13) . . . . ? C18 Fe2 C21 C22 -57.1(18) . . . . ? C14 Fe2 C21 C22 175.8(10) . . . . ? C15 Fe2 C21 C22 -158.5(8) . . . . ? C23 Fe2 C21 C20 -79.8(10) . . . . ? C19 Fe2 C21 C20 -37.5(8) . . . . ? C16 Fe2 C21 C20 125.7(9) . . . . ? C17 Fe2 C21 C20 164.7(9) . . . . ? C18 Fe2 C21 C20 -174.2(12) . . . . ? C14 Fe2 C21 C20 58.7(17) . . . . ? C15 Fe2 C21 C20 84.5(10) . . . . ? C22 Fe2 C21 C20 -117.0(13) . . . . ? C20 C21 C22 C23 4.2(13) . . . . ? Fe2 C21 C22 C23 -57.4(8) . . . . ? C20 C21 C22 Fe2 61.6(8) . . . . ? C21 Fe2 C22 C23 119.3(13) . . . . ? C19 Fe2 C22 C23 35.9(8) . . . . ? C16 Fe2 C22 C23 -163.8(8) . . . . ? C17 Fe2 C22 C23 -122.2(8) . . . . ? C20 Fe2 C22 C23 79.9(9) . . . . ? C18 Fe2 C22 C23 -83.1(9) . . . . ? C14 Fe2 C22 C23 -54(2) . . . . ? C15 Fe2 C22 C23 164.2(9) . . . . ? C23 Fe2 C22 C21 -119.3(13) . . . . ? C19 Fe2 C22 C21 -83.4(10) . . . . ? C16 Fe2 C22 C21 76.9(10) . . . . ? C17 Fe2 C22 C21 118.5(9) . . . . ? C20 Fe2 C22 C21 -39.3(10) . . . . ? C18 Fe2 C22 C21 157.6(9) . . . . ? C14 Fe2 C22 C21 -173.6(15) . . . . ? C15 Fe2 C22 C21 44.9(15) . . . . ? C20 C19 C23 C22 0.5(14) . . . . ? Fe2 C19 C23 C22 61.0(9) . . . . ? C20 C19 C23 Fe2 -60.5(9) . . . . ? C21 C22 C23 C19 -2.9(14) . . . . ? Fe2 C22 C23 C19 -60.1(8) . . . . ? C21 C22 C23 Fe2 57.2(8) . . . . ? C21 Fe2 C23 C19 83.5(10) . . . . ? C16 Fe2 C23 C19 155.3(11) . . . . ? C17 Fe2 C23 C19 -164.0(9) . . . . ? C20 Fe2 C23 C19 38.7(9) . . . . ? C18 Fe2 C23 C19 -120.0(9) . . . . ? C14 Fe2 C23 C19 -75.7(10) . . . . ? C15 Fe2 C23 C19 -30(2) . . . . ? C22 Fe2 C23 C19 121.0(13) . . . . ? C21 Fe2 C23 C22 -37.5(8) . . . . ? C19 Fe2 C23 C22 -121.0(13) . . . . ? C16 Fe2 C23 C22 34.3(15) . . . . ? C17 Fe2 C23 C22 75.0(9) . . . . ? C20 Fe2 C23 C22 -82.3(9) . . . . ? C18 Fe2 C23 C22 119.0(8) . . . . ? C14 Fe2 C23 C22 163.3(7) . . . . ? C15 Fe2 C23 C22 -151.4(16) . . . . ? ######################################################## # END of CIF ######################################################## # Attachment 'Js17(5).cif' #============================================================================ data_js17 _database_code_depnum_ccdc_archive 'CCDC 601975' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C23 H24 Fe2 Pd0.50 Se Te +, F6 P1 -, C2 H3 N' _chemical_formula_sum 'C25 H27 F6 Fe2 N P Pd0.50 Se Te' _chemical_formula_weight 857.91 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.923(3) _cell_length_b 11.701(4) _cell_length_c 11.860(4) _cell_angle_alpha 79.33(3) _cell_angle_beta 73.42(3) _cell_angle_gamma 86.88(3) _cell_volume 1427.7(8) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 1807 _cell_measurement_theta_min 5.0 _cell_measurement_theta_max 30.0 _exptl_crystal_description 'elongated prism' _exptl_crystal_colour blu _exptl_crystal_size_max 0.80 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.996 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 828 _exptl_absorpt_coefficient_mu 3.709 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.584 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1986)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction CCD diffractometer' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 13893 _diffrn_reflns_av_R_equivalents 0.0436 _diffrn_reflns_av_sigmaI/netI 0.1311 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 4.28 _diffrn_reflns_theta_max 32.35 _diffrn_reflns_theta_full 32.35 _diffrn_measured_fraction_theta_max 0.858 _diffrn_measured_fraction_theta_full 0.858 _reflns_number_total 8781 _reflns_number_gt 3508 _reflns_threshold_expression I>2sigma(I) _computing_data_collection 'Oxford Diffraction software' _computing_cell_refinement 'Oxford Diffraction software' _computing_data_reduction 'Oxford Diffraction software' _computing_structure_solution 'SIR97 (Giacovazzo et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1997)' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0733P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8781 _refine_ls_number_parameters 342 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0934 _refine_ls_R_factor_gt 0.0558 _refine_ls_wR_factor_ref 0.1384 _refine_ls_wR_factor_gt 0.1323 _refine_ls_goodness_of_fit_ref 0.736 _refine_ls_restrained_S_all 0.736 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 1.995 _refine_diff_density_min -1.469 _refine_diff_density_rms 0.201 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pd Pd 0.0000 0.0000 0.0000 0.03634(19) Uani 1 2 d S . . Te1 Te 0.18983(5) 0.03200(4) -0.18733(4) 0.04576(18) Uani 0.525(2) 1 d P . . Se2 Se 0.18983(5) 0.03200(4) -0.18733(4) 0.04576(18) Uani 0.47 1 d P . . Se1 Se -0.00796(5) -0.20659(4) -0.03008(4) 0.04233(15) Uani 0.525(2) 1 d P . . Te2 Te -0.00796(5) -0.20659(4) -0.03008(4) 0.04233(15) Uani 0.47 1 d P . . Fe1 Fe 0.28878(10) 0.28400(9) -0.41863(8) 0.0558(3) Uani 1 1 d . . . Fe2 Fe 0.25975(8) -0.38968(7) 0.00296(7) 0.0421(2) Uani 1 1 d . . . C1 C 0.1106(8) -0.0114(7) -0.3155(6) 0.072(2) Uani 1 1 d . . . H11 H 0.1064 0.0587 -0.3726 0.087 Uiso 1 1 calc R . . H12 H 0.1682 -0.0649 -0.3585 0.087 Uiso 1 1 calc R . . C2 C -0.0209(7) -0.0655(6) -0.2685(6) 0.0574(18) Uani 1 1 d . . . H21 H -0.0760 -0.0180 -0.2158 0.069 Uiso 1 1 calc R . . H22 H -0.0558 -0.0646 -0.3353 0.069 Uiso 1 1 calc R . . C3 C -0.0237(7) -0.1890(6) -0.2016(6) 0.0584(18) Uani 1 1 d . . . H31 H 0.0456 -0.2319 -0.2470 0.070 Uiso 1 1 calc R . . H32 H -0.1031 -0.2247 -0.1980 0.070 Uiso 1 1 calc R . . C4 C 0.2022(6) 0.2050(5) -0.2494(5) 0.0457(15) Uani 1 1 d . . . C5 C 0.3079(8) 0.2730(7) -0.2493(6) 0.068(2) Uani 1 1 d . . . H5 H 0.3789 0.2462 -0.2238 0.081 Uiso 1 1 calc R . . C6 C 0.2821(11) 0.3874(7) -0.2954(7) 0.086(3) Uani 1 1 d . . . H6 H 0.3346 0.4509 -0.3063 0.103 Uiso 1 1 calc R . . C7 C 0.1666(10) 0.3920(7) -0.3221(6) 0.079(3) Uani 1 1 d . . . H7 H 0.1293 0.4590 -0.3537 0.095 Uiso 1 1 calc R . . C8 C 0.1136(7) 0.2788(6) -0.2940(6) 0.0623(19) Uani 1 1 d . . . H8 H 0.0366 0.2576 -0.3031 0.075 Uiso 1 1 calc R . . C9 C 0.3558(18) 0.1755(10) -0.5375(8) 0.122(5) Uani 1 1 d . . . H9 H 0.3464 0.0951 -0.5206 0.146 Uiso 1 1 calc R . . C10 C 0.4539(10) 0.2345(18) -0.5290(9) 0.122(5) Uani 1 1 d . . . H10 H 0.5236 0.2026 -0.5039 0.146 Uiso 1 1 calc R . . C11 C 0.434(2) 0.3438(16) -0.5620(12) 0.169(10) Uani 1 1 d . . . H111 H 0.4896 0.4022 -0.5653 0.203 Uiso 1 1 calc R . . C12 C 0.324(3) 0.364(2) -0.5908(10) 0.210(14) Uani 1 1 d . . . H121 H 0.2908 0.4358 -0.6157 0.252 Uiso 1 1 calc R . . C13 C 0.2706(11) 0.255(2) -0.5758(11) 0.134(6) Uani 1 1 d . . . H13 H 0.1937 0.2392 -0.5887 0.161 Uiso 1 1 calc R . . C14 C 0.1793(6) -0.2383(5) -0.0607(5) 0.0426(14) Uani 1 1 d . . . C15 C 0.2490(6) -0.2194(6) 0.0202(6) 0.0547(17) Uani 1 1 d . . . H15 H 0.2157 -0.1911 0.0911 0.066 Uiso 1 1 calc R . . C16 C 0.3789(7) -0.2520(6) -0.0281(7) 0.067(2) Uani 1 1 d . . . H16 H 0.4452 -0.2483 0.0060 0.080 Uiso 1 1 calc R . . C17 C 0.3891(7) -0.2907(6) -0.1360(7) 0.067(2) Uani 1 1 d . . . H17 H 0.4636 -0.3168 -0.1854 0.080 Uiso 1 1 calc R . . C18 C 0.2670(7) -0.2834(5) -0.1573(5) 0.0534(17) Uani 1 1 d . . . H18 H 0.2475 -0.3042 -0.2223 0.064 Uiso 1 1 calc R . . C19 C 0.1161(7) -0.5056(6) 0.0956(6) 0.0589(18) Uani 1 1 d . . . H19 H 0.0290 -0.4935 0.1064 0.071 Uiso 1 1 calc R . . C20 C 0.1859(8) -0.4833(7) 0.1706(6) 0.068(2) Uani 1 1 d . . . H20 H 0.1530 -0.4533 0.2406 0.081 Uiso 1 1 calc R . . C21 C 0.3152(8) -0.5137(8) 0.1231(8) 0.085(3) Uani 1 1 d . . . H211 H 0.3821 -0.5063 0.1553 0.102 Uiso 1 1 calc R . . C22 C 0.3237(9) -0.5570(6) 0.0185(8) 0.082(3) Uani 1 1 d . . . H221 H 0.3974 -0.5854 -0.0299 0.099 Uiso 1 1 calc R . . C23 C 0.2027(9) -0.5504(6) -0.0010(7) 0.072(2) Uani 1 1 d . . . H23 H 0.1825 -0.5715 -0.0654 0.087 Uiso 1 1 calc R . . P P 0.1969(2) -0.25360(19) 0.44049(17) 0.0671(6) Uani 1 1 d . . . F1 F 0.0624(6) -0.2028(6) 0.5027(5) 0.128(2) Uani 1 1 d . . . F2 F 0.1794(6) -0.1951(5) 0.3145(4) 0.1079(17) Uani 1 1 d . . . F3 F 0.2625(7) -0.1422(5) 0.4508(5) 0.124(2) Uani 1 1 d . . . F4 F 0.2129(6) -0.3084(5) 0.5683(4) 0.121(2) Uani 1 1 d . . . F5 F 0.1296(6) -0.3660(4) 0.4321(5) 0.118(2) Uani 1 1 d . . . F6 F 0.3298(6) -0.3007(7) 0.3778(6) 0.147(3) Uani 1 1 d . . . N N 0.3106(8) 0.1022(8) 0.0326(8) 0.109(3) Uani 1 1 d . . . C24 C 0.3588(8) 0.0640(8) 0.1027(8) 0.076(2) Uani 1 1 d . . . C25 C 0.4204(10) 0.0135(9) 0.1917(8) 0.105(3) Uani 1 1 d . . . H251 H 0.3956 -0.0666 0.2195 0.158 Uiso 1 1 calc R . . H252 H 0.3955 0.0549 0.2575 0.158 Uiso 1 1 calc R . . H253 H 0.5113 0.0183 0.1578 0.158 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pd 0.0370(4) 0.0320(4) 0.0396(3) -0.0087(3) -0.0083(3) -0.0005(3) Te1 0.0499(3) 0.0385(3) 0.0435(3) -0.0054(2) -0.0057(2) -0.0012(2) Se2 0.0499(3) 0.0385(3) 0.0435(3) -0.0054(2) -0.0057(2) -0.0012(2) Se1 0.0487(3) 0.0303(3) 0.0467(3) -0.0074(2) -0.0113(2) 0.0010(2) Te2 0.0487(3) 0.0303(3) 0.0467(3) -0.0074(2) -0.0113(2) 0.0010(2) Fe1 0.0621(6) 0.0570(6) 0.0403(5) 0.0009(4) -0.0076(4) -0.0013(5) Fe2 0.0465(5) 0.0348(5) 0.0454(5) -0.0048(4) -0.0162(4) 0.0048(4) C1 0.105(7) 0.065(5) 0.047(4) -0.020(3) -0.011(4) -0.025(5) C2 0.074(5) 0.049(4) 0.060(4) -0.008(3) -0.034(4) -0.007(4) C3 0.063(4) 0.056(4) 0.066(4) -0.026(3) -0.023(4) -0.002(3) C4 0.049(4) 0.049(4) 0.037(3) -0.004(3) -0.011(3) -0.003(3) C5 0.087(6) 0.059(5) 0.055(4) -0.008(4) -0.016(4) -0.010(4) C6 0.117(8) 0.058(6) 0.070(5) -0.012(4) 0.000(5) -0.032(5) C7 0.109(7) 0.046(5) 0.060(4) 0.006(4) 0.001(5) 0.010(5) C8 0.059(4) 0.056(5) 0.060(4) -0.002(3) -0.007(4) 0.014(4) C9 0.175(13) 0.088(8) 0.059(6) -0.027(5) 0.049(8) -0.016(9) C10 0.059(6) 0.231(17) 0.067(6) -0.038(9) 0.004(5) -0.003(9) C11 0.26(2) 0.122(12) 0.068(8) -0.015(8) 0.061(10) -0.117(14) C12 0.35(3) 0.182(18) 0.040(5) 0.022(8) -0.025(11) 0.15(2) C13 0.077(7) 0.28(2) 0.076(8) -0.083(11) -0.037(6) 0.031(11) C14 0.051(4) 0.025(3) 0.052(3) -0.002(2) -0.017(3) 0.002(3) C15 0.050(4) 0.049(4) 0.067(4) -0.018(3) -0.016(3) 0.008(3) C16 0.054(5) 0.050(4) 0.097(6) -0.001(4) -0.028(4) -0.010(3) C17 0.051(4) 0.053(4) 0.079(5) 0.011(4) -0.006(4) 0.006(3) C18 0.069(5) 0.047(4) 0.043(3) -0.004(3) -0.019(3) 0.013(3) C19 0.048(4) 0.048(4) 0.067(4) 0.010(3) -0.008(4) 0.000(3) C20 0.076(5) 0.074(5) 0.046(4) 0.007(3) -0.016(4) -0.008(4) C21 0.063(5) 0.090(6) 0.094(6) 0.035(5) -0.041(5) -0.008(5) C22 0.082(6) 0.044(4) 0.099(6) 0.012(4) -0.009(5) 0.024(4) C23 0.093(6) 0.041(4) 0.080(5) -0.013(4) -0.015(5) -0.016(4) P 0.0818(15) 0.0695(14) 0.0590(11) -0.0159(10) -0.0316(11) 0.0023(11) F1 0.098(4) 0.176(6) 0.117(4) -0.061(4) -0.028(3) 0.031(4) F2 0.150(5) 0.109(4) 0.076(3) -0.006(3) -0.057(3) 0.001(4) F3 0.168(6) 0.096(4) 0.120(4) -0.029(3) -0.046(4) -0.038(4) F4 0.158(5) 0.134(5) 0.087(3) 0.006(3) -0.071(4) -0.017(4) F5 0.167(6) 0.083(4) 0.129(4) -0.024(3) -0.073(4) -0.020(4) F6 0.098(4) 0.211(7) 0.159(5) -0.100(5) -0.045(4) 0.046(5) N 0.093(6) 0.121(7) 0.117(7) -0.019(6) -0.037(5) -0.010(5) C24 0.052(5) 0.093(7) 0.077(5) -0.008(5) -0.012(4) -0.017(5) C25 0.100(7) 0.105(8) 0.098(7) 0.003(6) -0.015(6) -0.035(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pd Se1 2.5176(9) . ? Pd Te2 2.5176(10) 2 ? Pd Se1 2.5176(10) 2 ? Pd Se2 2.5540(12) 2 ? Pd Te1 2.5540(12) 2 ? Pd Te1 2.5540(12) . ? Te1 C4 2.019(6) . ? Te1 C1 2.098(7) . ? Se1 C14 1.999(6) . ? Se1 C3 2.061(6) . ? Fe1 C11 2.007(11) . ? Fe1 C12 2.018(11) . ? Fe1 C13 2.019(10) . ? Fe1 C4 2.025(6) . ? Fe1 C9 2.026(9) . ? Fe1 C10 2.030(10) . ? Fe1 C7 2.041(8) . ? Fe1 C6 2.047(8) . ? Fe1 C8 2.053(7) . ? Fe1 C5 2.057(7) . ? Fe2 C23 2.026(7) . ? Fe2 C21 2.033(7) . ? Fe2 C15 2.034(6) . ? Fe2 C22 2.037(7) . ? Fe2 C16 2.039(7) . ? Fe2 C20 2.044(7) . ? Fe2 C14 2.048(6) . ? Fe2 C17 2.049(7) . ? Fe2 C19 2.050(7) . ? Fe2 C18 2.053(6) . ? C1 C2 1.512(10) . ? C1 H11 0.9700 . ? C1 H12 0.9700 . ? C2 C3 1.512(9) . ? C2 H21 0.9700 . ? C2 H22 0.9700 . ? C3 H31 0.9700 . ? C3 H32 0.9700 . ? C4 C8 1.412(9) . ? C4 C5 1.438(9) . ? C5 C6 1.395(11) . ? C5 H5 0.9300 . ? C6 C7 1.382(12) . ? C6 H6 0.9300 . ? C7 C8 1.418(11) . ? C7 H7 0.9300 . ? C8 H8 0.9300 . ? C9 C10 1.343(16) . ? C9 C13 1.390(17) . ? C9 H9 0.9300 . ? C10 C11 1.293(19) . ? C10 H10 0.9300 . ? C11 C12 1.33(3) . ? C11 H111 0.9300 . ? C12 C13 1.39(2) . ? C12 H121 0.9300 . ? C13 H13 0.9300 . ? C14 C18 1.433(8) . ? C14 C15 1.436(9) . ? C15 C16 1.430(10) . ? C15 H15 0.9300 . ? C16 C17 1.409(10) . ? C16 H16 0.9300 . ? C17 C18 1.422(10) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 C20 1.392(10) . ? C19 C23 1.425(10) . ? C19 H19 0.9300 . ? C20 C21 1.416(11) . ? C20 H20 0.9300 . ? C21 C22 1.403(12) . ? C21 H211 0.9300 . ? C22 C23 1.401(11) . ? C22 H221 0.9300 . ? C23 H23 0.9300 . ? P F6 1.554(6) . ? P F3 1.561(5) . ? P F5 1.573(5) . ? P F1 1.583(6) . ? P F2 1.584(5) . ? P F4 1.588(5) . ? N C24 1.121(11) . ? C24 C25 1.430(13) . ? C25 H251 0.9600 . ? C25 H252 0.9600 . ? C25 H253 0.9600 . ? 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_3 _geom_angle_publ_flag Se1 Pd Te2 180.00(3) . 2 ? Se1 Pd Se1 180.00(3) . 2 ? Te2 Pd Se1 0.00(2) 2 2 ? Se1 Pd Se2 92.19(4) . 2 ? Te2 Pd Se2 87.81(4) 2 2 ? Se1 Pd Se2 87.81(4) 2 2 ? Se1 Pd Te1 92.19(4) . 2 ? Te2 Pd Te1 87.81(4) 2 2 ? Se1 Pd Te1 87.81(4) 2 2 ? Se2 Pd Te1 0.00(4) 2 2 ? Se1 Pd Te1 87.81(4) . . ? Te2 Pd Te1 92.19(4) 2 . ? Se1 Pd Te1 92.19(4) 2 . ? Se2 Pd Te1 180.00(3) 2 . ? Te1 Pd Te1 180.00(3) 2 . ? C4 Te1 C1 96.8(3) . . ? C4 Te1 Pd 106.91(17) . . ? C1 Te1 Pd 101.5(2) . . ? C14 Se1 C3 99.9(3) . . ? C14 Se1 Pd 96.51(16) . . ? C3 Se1 Pd 103.70(19) . . ? C11 Fe1 C12 38.6(8) . . ? C11 Fe1 C13 65.2(7) . . ? C12 Fe1 C13 40.3(7) . . ? C11 Fe1 C4 157.5(8) . . ? C12 Fe1 C4 163.8(9) . . ? C13 Fe1 C4 130.0(6) . . ? C11 Fe1 C9 63.6(5) . . ? C12 Fe1 C9 66.4(6) . . ? C13 Fe1 C9 40.2(5) . . ? C4 Fe1 C9 115.2(3) . . ? C11 Fe1 C10 37.3(6) . . ? C12 Fe1 C10 65.4(6) . . ? C13 Fe1 C10 66.3(4) . . ? C4 Fe1 C10 126.8(5) . . ? C9 Fe1 C10 38.7(5) . . ? C11 Fe1 C7 122.5(6) . . ? C12 Fe1 C7 105.3(5) . . ? C13 Fe1 C7 121.4(6) . . ? C4 Fe1 C7 67.3(3) . . ? C9 Fe1 C7 159.5(7) . . ? C10 Fe1 C7 156.9(6) . . ? C11 Fe1 C6 106.2(5) . . ? C12 Fe1 C6 116.7(8) . . ? C13 Fe1 C6 153.0(7) . . ? C4 Fe1 C6 67.5(3) . . ? C9 Fe1 C6 161.0(7) . . ? C10 Fe1 C6 123.5(6) . . ? C7 Fe1 C6 39.5(3) . . ? C11 Fe1 C8 159.3(8) . . ? C12 Fe1 C8 124.7(8) . . ? C13 Fe1 C8 110.6(4) . . ? C4 Fe1 C8 40.5(2) . . ? C9 Fe1 C8 127.4(5) . . ? C10 Fe1 C8 162.0(6) . . ? C7 Fe1 C8 40.5(3) . . ? C6 Fe1 C8 67.8(3) . . ? C11 Fe1 C5 120.1(7) . . ? C12 Fe1 C5 151.1(10) . . ? C13 Fe1 C5 167.1(7) . . ? C4 Fe1 C5 41.2(3) . . ? C9 Fe1 C5 129.2(6) . . ? C10 Fe1 C5 110.0(4) . . ? C7 Fe1 C5 67.2(3) . . ? C6 Fe1 C5 39.7(3) . . ? C8 Fe1 C5 68.9(3) . . ? C23 Fe2 C21 68.2(4) . . ? C23 Fe2 C15 159.6(3) . . ? C21 Fe2 C15 121.1(4) . . ? C23 Fe2 C22 40.3(3) . . ? C21 Fe2 C22 40.3(3) . . ? C15 Fe2 C22 157.6(4) . . ? C23 Fe2 C16 158.7(3) . . ? C21 Fe2 C16 105.9(3) . . ? C15 Fe2 C16 41.1(3) . . ? C22 Fe2 C16 122.1(4) . . ? C23 Fe2 C20 67.8(3) . . ? C21 Fe2 C20 40.6(3) . . ? C15 Fe2 C20 106.5(3) . . ? C22 Fe2 C20 67.6(3) . . ? C16 Fe2 C20 121.9(3) . . ? C23 Fe2 C14 124.1(3) . . ? C21 Fe2 C14 158.3(4) . . ? C15 Fe2 C14 41.2(2) . . ? C22 Fe2 C14 160.2(4) . . ? C16 Fe2 C14 68.9(3) . . ? C20 Fe2 C14 123.0(3) . . ? C23 Fe2 C17 124.1(3) . . ? C21 Fe2 C17 122.0(3) . . ? C15 Fe2 C17 68.6(3) . . ? C22 Fe2 C17 108.3(3) . . ? C16 Fe2 C17 40.3(3) . . ? C20 Fe2 C17 157.9(3) . . ? C14 Fe2 C17 68.5(3) . . ? C23 Fe2 C19 40.9(3) . . ? C21 Fe2 C19 68.0(3) . . ? C15 Fe2 C19 122.3(3) . . ? C22 Fe2 C19 67.9(3) . . ? C16 Fe2 C19 157.8(3) . . ? C20 Fe2 C19 39.7(3) . . ? C14 Fe2 C19 108.4(3) . . ? C17 Fe2 C19 161.0(3) . . ? C23 Fe2 C18 109.1(3) . . ? C21 Fe2 C18 158.6(3) . . ? C15 Fe2 C18 69.0(3) . . ? C22 Fe2 C18 123.9(3) . . ? C16 Fe2 C18 68.5(3) . . ? C20 Fe2 C18 159.8(3) . . ? C14 Fe2 C18 40.9(2) . . ? C17 Fe2 C18 40.6(3) . . ? C19 Fe2 C18 124.8(3) . . ? C2 C1 Te1 116.2(4) . . ? C2 C1 H11 108.2 . . ? Te1 C1 H11 108.2 . . ? C2 C1 H12 108.2 . . ? Te1 C1 H12 108.2 . . ? H11 C1 H12 107.4 . . ? C3 C2 C1 114.3(6) . . ? C3 C2 H21 108.7 . . ? C1 C2 H21 108.7 . . ? C3 C2 H22 108.7 . . ? C1 C2 H22 108.7 . . ? H21 C2 H22 107.6 . . ? C2 C3 Se1 115.5(4) . . ? C2 C3 H31 108.4 . . ? Se1 C3 H31 108.4 . . ? C2 C3 H32 108.4 . . ? Se1 C3 H32 108.4 . . ? H31 C3 H32 107.5 . . ? C8 C4 C5 109.3(6) . . ? C8 C4 Te1 128.5(5) . . ? C5 C4 Te1 122.2(5) . . ? C8 C4 Fe1 70.8(3) . . ? C5 C4 Fe1 70.6(4) . . ? Te1 C4 Fe1 126.5(3) . . ? C6 C5 C4 105.9(8) . . ? C6 C5 Fe1 69.7(4) . . ? C4 C5 Fe1 68.2(4) . . ? C6 C5 H5 127.0 . . ? C4 C5 H5 127.0 . . ? Fe1 C5 H5 126.6 . . ? C7 C6 C5 109.6(7) . . ? C7 C6 Fe1 70.0(5) . . ? C5 C6 Fe1 70.5(4) . . ? C7 C6 H6 125.2 . . ? C5 C6 H6 125.2 . . ? Fe1 C6 H6 125.8 . . ? C6 C7 C8 109.6(7) . . ? C6 C7 Fe1 70.5(5) . . ? C8 C7 Fe1 70.2(4) . . ? C6 C7 H7 125.2 . . ? C8 C7 H7 125.2 . . ? Fe1 C7 H7 125.7 . . ? C4 C8 C7 105.6(7) . . ? C4 C8 Fe1 68.7(4) . . ? C7 C8 Fe1 69.3(4) . . ? C4 C8 H8 127.2 . . ? C7 C8 H8 127.2 . . ? Fe1 C8 H8 126.4 . . ? C10 C9 C13 108.3(12) . . ? C10 C9 Fe1 70.8(6) . . ? C13 C9 Fe1 69.6(6) . . ? C10 C9 H9 125.9 . . ? C13 C9 H9 125.9 . . ? Fe1 C9 H9 125.3 . . ? C11 C10 C9 107.5(14) . . ? C11 C10 Fe1 70.4(8) . . ? C9 C10 Fe1 70.5(6) . . ? C11 C10 H10 126.3 . . ? C9 C10 H10 126.3 . . ? Fe1 C10 H10 124.4 . . ? C10 C11 C12 112.9(16) . . ? C10 C11 Fe1 72.3(6) . . ? C12 C11 Fe1 71.2(9) . . ? C10 C11 H111 123.5 . . ? C12 C11 H111 123.5 . . ? Fe1 C11 H111 124.6 . . ? C11 C12 C13 105.7(14) . . ? C11 C12 Fe1 70.3(6) . . ? C13 C12 Fe1 69.9(7) . . ? C11 C12 H121 127.1 . . ? C13 C12 H121 127.1 . . ? Fe1 C12 H121 124.4 . . ? C12 C13 C9 105.6(13) . . ? C12 C13 Fe1 69.8(7) . . ? C9 C13 Fe1 70.2(6) . . ? C12 C13 H13 127.2 . . ? C9 C13 H13 127.2 . . ? Fe1 C13 H13 124.4 . . ? C18 C14 C15 107.7(5) . . ? C18 C14 Se1 130.0(5) . . ? C15 C14 Se1 122.4(4) . . ? C18 C14 Fe2 69.8(3) . . ? C15 C14 Fe2 68.9(3) . . ? Se1 C14 Fe2 125.6(3) . . ? C16 C15 C14 107.6(6) . . ? C16 C15 Fe2 69.7(4) . . ? C14 C15 Fe2 69.9(3) . . ? C16 C15 H15 126.2 . . ? C14 C15 H15 126.2 . . ? Fe2 C15 H15 125.8 . . ? C17 C16 C15 108.2(7) . . ? C17 C16 Fe2 70.2(4) . . ? C15 C16 Fe2 69.2(4) . . ? C17 C16 H16 125.9 . . ? C15 C16 H16 125.9 . . ? Fe2 C16 H16 126.2 . . ? C16 C17 C18 108.9(6) . . ? C16 C17 Fe2 69.5(4) . . ? C18 C17 Fe2 69.9(4) . . ? C16 C17 H17 125.5 . . ? C18 C17 H17 125.5 . . ? Fe2 C17 H17 126.7 . . ? C17 C18 C14 107.6(6) . . ? C17 C18 Fe2 69.5(4) . . ? C14 C18 Fe2 69.3(3) . . ? C17 C18 H18 126.2 . . ? C14 C18 H18 126.2 . . ? Fe2 C18 H18 126.5 . . ? C20 C19 C23 107.4(7) . . ? C20 C19 Fe2 69.9(4) . . ? C23 C19 Fe2 68.6(4) . . ? C20 C19 H19 126.3 . . ? C23 C19 H19 126.3 . . ? Fe2 C19 H19 126.8 . . ? C19 C20 C21 108.9(7) . . ? C19 C20 Fe2 70.4(4) . . ? C21 C20 Fe2 69.3(4) . . ? C19 C20 H20 125.6 . . ? C21 C20 H20 125.6 . . ? Fe2 C20 H20 126.4 . . ? C22 C21 C20 107.3(8) . . ? C22 C21 Fe2 70.0(4) . . ? C20 C21 Fe2 70.1(4) . . ? C22 C21 H211 126.4 . . ? C20 C21 H211 126.4 . . ? Fe2 C21 H211 125.2 . . ? C23 C22 C21 108.6(7) . . ? C23 C22 Fe2 69.4(4) . . ? C21 C22 Fe2 69.7(4) . . ? C23 C22 H221 125.7 . . ? C21 C22 H221 125.7 . . ? Fe2 C22 H221 126.7 . . ? C22 C23 C19 107.8(7) . . ? C22 C23 Fe2 70.2(4) . . ? C19 C23 Fe2 70.5(4) . . ? C22 C23 H23 126.1 . . ? C19 C23 H23 126.1 . . ? Fe2 C23 H23 124.8 . . ? F6 P F3 89.5(4) . . ? F6 P F5 91.0(4) . . ? F3 P F5 179.1(3) . . ? F6 P F1 178.7(4) . . ? F3 P F1 89.5(4) . . ? F5 P F1 89.9(4) . . ? F6 P F2 90.1(4) . . ? F3 P F2 91.7(3) . . ? F5 P F2 89.0(3) . . ? F1 P F2 89.1(3) . . ? F6 P F4 91.2(4) . . ? F3 P F4 87.0(3) . . ? F5 P F4 92.4(3) . . ? F1 P F4 89.6(3) . . ? F2 P F4 178.1(4) . . ? N C24 C25 179.1(12) . . ? C24 C25 H251 109.5 . . ? C24 C25 H252 109.5 . . ? H251 C25 H252 109.5 . . ? C24 C25 H253 109.5 . . ? H251 C25 H253 109.5 . . ? H252 C25 H253 109.5 . . ? 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 Se1 Pd Te1 C4 158.57(19) . . . . ? Te2 Pd Te1 C4 -21.43(19) 2 . . . ? Se1 Pd Te1 C4 -21.43(19) 2 . . . ? Se2 Pd Te1 C4 9(100) 2 . . . ? Te1 Pd Te1 C4 9(100) 2 . . . ? Se1 Pd Te1 C1 57.7(2) . . . . ? Te2 Pd Te1 C1 -122.3(2) 2 . . . ? Se1 Pd Te1 C1 -122.3(2) 2 . . . ? Se2 Pd Te1 C1 -92(100) 2 . . . ? Te1 Pd Te1 C1 -92(100) 2 . . . ? Te2 Pd Se1 C14 -31(86) 2 . . . ? Se1 Pd Se1 C14 -31(86) 2 . . . ? Se2 Pd Se1 C14 -133.70(16) 2 . . . ? Te1 Pd Se1 C14 -133.70(16) 2 . . . ? Te1 Pd Se1 C14 46.30(16) . . . . ? Te2 Pd Se1 C3 -133(86) 2 . . . ? Se1 Pd Se1 C3 -133(86) 2 . . . ? Se2 Pd Se1 C3 124.5(2) 2 . . . ? Te1 Pd Se1 C3 124.5(2) 2 . . . ? Te1 Pd Se1 C3 -55.5(2) . . . . ? C4 Te1 C1 C2 -117.9(6) . . . . ? Pd Te1 C1 C2 -9.0(6) . . . . ? Te1 C1 C2 C3 -71.8(7) . . . . ? C1 C2 C3 Se1 76.6(7) . . . . ? C14 Se1 C3 C2 -96.7(5) . . . . ? Pd Se1 C3 C2 2.6(6) . . . . ? C1 Te1 C4 C8 40.0(6) . . . . ? Pd Te1 C4 C8 -64.2(5) . . . . ? C1 Te1 C4 C5 -142.5(5) . . . . ? Pd Te1 C4 C5 113.3(5) . . . . ? C1 Te1 C4 Fe1 -53.8(4) . . . . ? Pd Te1 C4 Fe1 -158.0(3) . . . . ? C11 Fe1 C4 C8 159.6(12) . . . . ? C12 Fe1 C4 C8 -27(3) . . . . ? C13 Fe1 C4 C8 -73.9(8) . . . . ? C9 Fe1 C4 C8 -118.9(8) . . . . ? C10 Fe1 C4 C8 -162.4(7) . . . . ? C7 Fe1 C4 C8 38.8(5) . . . . ? C6 Fe1 C4 C8 81.7(5) . . . . ? C5 Fe1 C4 C8 119.5(6) . . . . ? C11 Fe1 C4 C5 40.1(14) . . . . ? C12 Fe1 C4 C5 -146(2) . . . . ? C13 Fe1 C4 C5 166.6(8) . . . . ? C9 Fe1 C4 C5 121.5(8) . . . . ? C10 Fe1 C4 C5 78.1(7) . . . . ? C7 Fe1 C4 C5 -80.8(5) . . . . ? C6 Fe1 C4 C5 -37.8(5) . . . . ? C8 Fe1 C4 C5 -119.5(6) . . . . ? C11 Fe1 C4 Te1 -76.1(13) . . . . ? C12 Fe1 C4 Te1 97(2) . . . . ? C13 Fe1 C4 Te1 50.3(8) . . . . ? C9 Fe1 C4 Te1 5.3(8) . . . . ? C10 Fe1 C4 Te1 -38.2(8) . . . . ? C7 Fe1 C4 Te1 163.0(6) . . . . ? C6 Fe1 C4 Te1 -154.1(6) . . . . ? C8 Fe1 C4 Te1 124.2(6) . . . . ? C5 Fe1 C4 Te1 -116.2(6) . . . . ? C8 C4 C5 C6 -0.6(7) . . . . ? Te1 C4 C5 C6 -178.6(5) . . . . ? Fe1 C4 C5 C6 59.8(5) . . . . ? C8 C4 C5 Fe1 -60.5(4) . . . . ? Te1 C4 C5 Fe1 121.6(4) . . . . ? C11 Fe1 C5 C6 79.0(9) . . . . ? C12 Fe1 C5 C6 43.9(14) . . . . ? C13 Fe1 C5 C6 -170.3(17) . . . . ? C4 Fe1 C5 C6 -117.6(7) . . . . ? C9 Fe1 C5 C6 158.0(7) . . . . ? C10 Fe1 C5 C6 118.9(8) . . . . ? C7 Fe1 C5 C6 -36.5(5) . . . . ? C8 Fe1 C5 C6 -80.3(6) . . . . ? C11 Fe1 C5 C4 -163.5(8) . . . . ? C12 Fe1 C5 C4 161.5(12) . . . . ? C13 Fe1 C5 C4 -52.7(19) . . . . ? C9 Fe1 C5 C4 -84.5(7) . . . . ? C10 Fe1 C5 C4 -123.6(7) . . . . ? C7 Fe1 C5 C4 81.1(5) . . . . ? C6 Fe1 C5 C4 117.6(7) . . . . ? C8 Fe1 C5 C4 37.3(4) . . . . ? C4 C5 C6 C7 0.5(8) . . . . ? Fe1 C5 C6 C7 59.3(6) . . . . ? C4 C5 C6 Fe1 -58.8(5) . . . . ? C11 Fe1 C6 C7 121.7(10) . . . . ? C12 Fe1 C6 C7 81.6(10) . . . . ? C13 Fe1 C6 C7 54.8(11) . . . . ? C4 Fe1 C6 C7 -81.2(5) . . . . ? C9 Fe1 C6 C7 176.5(10) . . . . ? C10 Fe1 C6 C7 158.6(7) . . . . ? C8 Fe1 C6 C7 -37.2(4) . . . . ? C5 Fe1 C6 C7 -120.4(7) . . . . ? C11 Fe1 C6 C5 -117.8(10) . . . . ? C12 Fe1 C6 C5 -157.9(10) . . . . ? C13 Fe1 C6 C5 175.2(9) . . . . ? C4 Fe1 C6 C5 39.2(5) . . . . ? C9 Fe1 C6 C5 -63.0(12) . . . . ? C10 Fe1 C6 C5 -81.0(8) . . . . ? C7 Fe1 C6 C5 120.4(7) . . . . ? C8 Fe1 C6 C5 83.2(5) . . . . ? C5 C6 C7 C8 -0.1(9) . . . . ? Fe1 C6 C7 C8 59.5(5) . . . . ? C5 C6 C7 Fe1 -59.6(6) . . . . ? C11 Fe1 C7 C6 -75.5(10) . . . . ? C12 Fe1 C7 C6 -113.6(11) . . . . ? C13 Fe1 C7 C6 -154.2(8) . . . . ? C4 Fe1 C7 C6 81.6(5) . . . . ? C9 Fe1 C7 C6 -176.8(9) . . . . ? C10 Fe1 C7 C6 -50.9(12) . . . . ? C8 Fe1 C7 C6 120.4(7) . . . . ? C5 Fe1 C7 C6 36.7(4) . . . . ? C11 Fe1 C7 C8 164.1(9) . . . . ? C12 Fe1 C7 C8 126.0(11) . . . . ? C13 Fe1 C7 C8 85.4(8) . . . . ? C4 Fe1 C7 C8 -38.8(4) . . . . ? C9 Fe1 C7 C8 62.8(11) . . . . ? C10 Fe1 C7 C8 -171.3(10) . . . . ? C6 Fe1 C7 C8 -120.4(7) . . . . ? C5 Fe1 C7 C8 -83.7(5) . . . . ? C5 C4 C8 C7 0.6(7) . . . . ? Te1 C4 C8 C7 178.3(5) . . . . ? Fe1 C4 C8 C7 -59.8(5) . . . . ? C5 C4 C8 Fe1 60.4(4) . . . . ? Te1 C4 C8 Fe1 -121.9(5) . . . . ? C6 C7 C8 C4 -0.3(8) . . . . ? Fe1 C7 C8 C4 59.4(4) . . . . ? C6 C7 C8 Fe1 -59.6(6) . . . . ? C11 Fe1 C8 C4 -157.9(15) . . . . ? C12 Fe1 C8 C4 171.2(11) . . . . ? C13 Fe1 C8 C4 128.2(8) . . . . ? C9 Fe1 C8 C4 86.0(8) . . . . ? C10 Fe1 C8 C4 51.7(14) . . . . ? C7 Fe1 C8 C4 -117.2(7) . . . . ? C6 Fe1 C8 C4 -80.8(5) . . . . ? C5 Fe1 C8 C4 -37.9(4) . . . . ? C11 Fe1 C8 C7 -40.7(16) . . . . ? C12 Fe1 C8 C7 -71.6(12) . . . . ? C13 Fe1 C8 C7 -114.6(9) . . . . ? C4 Fe1 C8 C7 117.2(7) . . . . ? C9 Fe1 C8 C7 -156.9(8) . . . . ? C10 Fe1 C8 C7 168.9(12) . . . . ? C6 Fe1 C8 C7 36.3(5) . . . . ? C5 Fe1 C8 C7 79.2(5) . . . . ? C11 Fe1 C9 C10 36.9(9) . . . . ? C12 Fe1 C9 C10 79.5(11) . . . . ? C13 Fe1 C9 C10 118.9(11) . . . . ? C4 Fe1 C9 C10 -118.1(9) . . . . ? C7 Fe1 C9 C10 149.4(12) . . . . ? C6 Fe1 C9 C10 -24.3(17) . . . . ? C8 Fe1 C9 C10 -163.9(8) . . . . ? C5 Fe1 C9 C10 -71.6(9) . . . . ? C11 Fe1 C9 C13 -82.0(11) . . . . ? C12 Fe1 C9 C13 -39.4(10) . . . . ? C4 Fe1 C9 C13 123.0(9) . . . . ? C10 Fe1 C9 C13 -118.9(11) . . . . ? C7 Fe1 C9 C13 30.5(15) . . . . ? C6 Fe1 C9 C13 -143.2(15) . . . . ? C8 Fe1 C9 C13 77.2(10) . . . . ? C5 Fe1 C9 C13 169.5(9) . . . . ? C13 C9 C10 C11 -1.2(11) . . . . ? Fe1 C9 C10 C11 -61.0(8) . . . . ? C13 C9 C10 Fe1 59.8(7) . . . . ? C12 Fe1 C10 C11 35.2(12) . . . . ? C13 Fe1 C10 C11 79.5(11) . . . . ? C4 Fe1 C10 C11 -157.2(10) . . . . ? C9 Fe1 C10 C11 117.6(13) . . . . ? C7 Fe1 C10 C11 -35.3(17) . . . . ? C6 Fe1 C10 C11 -71.6(12) . . . . ? C8 Fe1 C10 C11 163.3(14) . . . . ? C5 Fe1 C10 C11 -113.8(11) . . . . ? C11 Fe1 C10 C9 -117.6(13) . . . . ? C12 Fe1 C10 C9 -82.4(11) . . . . ? C13 Fe1 C10 C9 -38.1(8) . . . . ? C4 Fe1 C10 C9 85.2(9) . . . . ? C7 Fe1 C10 C9 -152.9(11) . . . . ? C6 Fe1 C10 C9 170.7(8) . . . . ? C8 Fe1 C10 C9 45.6(17) . . . . ? C5 Fe1 C10 C9 128.5(9) . . . . ? C9 C10 C11 C12 1.3(15) . . . . ? Fe1 C10 C11 C12 -59.8(11) . . . . ? C9 C10 C11 Fe1 61.1(7) . . . . ? C12 Fe1 C11 C10 -122.8(16) . . . . ? C13 Fe1 C11 C10 -83.0(10) . . . . ? C4 Fe1 C11 C10 54.3(15) . . . . ? C9 Fe1 C11 C10 -38.2(9) . . . . ? C7 Fe1 C11 C10 164.4(8) . . . . ? C6 Fe1 C11 C10 124.5(10) . . . . ? C8 Fe1 C11 C10 -165.4(10) . . . . ? C5 Fe1 C11 C10 83.7(10) . . . . ? C13 Fe1 C11 C12 39.8(11) . . . . ? C4 Fe1 C11 C12 177.1(11) . . . . ? C9 Fe1 C11 C12 84.6(12) . . . . ? C10 Fe1 C11 C12 122.8(16) . . . . ? C7 Fe1 C11 C12 -72.8(14) . . . . ? C6 Fe1 C11 C12 -112.7(14) . . . . ? C8 Fe1 C11 C12 -43(2) . . . . ? C5 Fe1 C11 C12 -153.5(13) . . . . ? C10 C11 C12 C13 -0.9(17) . . . . ? Fe1 C11 C12 C13 -61.3(10) . . . . ? C10 C11 C12 Fe1 60.4(10) . . . . ? C13 Fe1 C12 C11 -115.9(15) . . . . ? C4 Fe1 C12 C11 -176.0(14) . . . . ? C9 Fe1 C12 C11 -76.6(11) . . . . ? C10 Fe1 C12 C11 -34.1(10) . . . . ? C7 Fe1 C12 C11 123.3(12) . . . . ? C6 Fe1 C12 C11 82.6(13) . . . . ? C8 Fe1 C12 C11 163.1(10) . . . . ? C5 Fe1 C12 C11 52.8(18) . . . . ? C11 Fe1 C12 C13 115.9(15) . . . . ? C4 Fe1 C12 C13 -60(2) . . . . ? C9 Fe1 C12 C13 39.3(9) . . . . ? C10 Fe1 C12 C13 81.8(10) . . . . ? C7 Fe1 C12 C13 -120.7(11) . . . . ? C6 Fe1 C12 C13 -161.5(9) . . . . ? C8 Fe1 C12 C13 -81.0(11) . . . . ? C5 Fe1 C12 C13 168.8(9) . . . . ? C11 C12 C13 C9 0.1(15) . . . . ? Fe1 C12 C13 C9 -61.5(8) . . . . ? C11 C12 C13 Fe1 61.5(10) . . . . ? C10 C9 C13 C12 0.7(12) . . . . ? Fe1 C9 C13 C12 61.2(9) . . . . ? C10 C9 C13 Fe1 -60.5(7) . . . . ? C11 Fe1 C13 C12 -38.2(10) . . . . ? C4 Fe1 C13 C12 161.6(11) . . . . ? C9 Fe1 C13 C12 -115.9(13) . . . . ? C10 Fe1 C13 C12 -79.3(11) . . . . ? C7 Fe1 C13 C12 76.1(12) . . . . ? C6 Fe1 C13 C12 38.6(17) . . . . ? C8 Fe1 C13 C12 119.9(12) . . . . ? C5 Fe1 C13 C12 -155.1(18) . . . . ? C11 Fe1 C13 C9 77.8(9) . . . . ? C12 Fe1 C13 C9 115.9(13) . . . . ? C4 Fe1 C13 C9 -82.4(8) . . . . ? C10 Fe1 C13 C9 36.7(7) . . . . ? C7 Fe1 C13 C9 -168.0(8) . . . . ? C6 Fe1 C13 C9 154.5(10) . . . . ? C8 Fe1 C13 C9 -124.2(8) . . . . ? C5 Fe1 C13 C9 -39(2) . . . . ? C3 Se1 C14 C18 -22.9(6) . . . . ? Pd Se1 C14 C18 -128.1(5) . . . . ? C3 Se1 C14 C15 158.6(5) . . . . ? Pd Se1 C14 C15 53.4(5) . . . . ? C3 Se1 C14 Fe2 -115.5(4) . . . . ? Pd Se1 C14 Fe2 139.3(3) . . . . ? C23 Fe2 C14 C18 -79.7(5) . . . . ? C21 Fe2 C14 C18 161.0(8) . . . . ? C15 Fe2 C14 C18 119.3(5) . . . . ? C22 Fe2 C14 C18 -46.5(10) . . . . ? C16 Fe2 C14 C18 81.1(4) . . . . ? C20 Fe2 C14 C18 -163.7(4) . . . . ? C17 Fe2 C14 C18 37.7(4) . . . . ? C19 Fe2 C14 C18 -122.3(4) . . . . ? C23 Fe2 C14 C15 161.0(4) . . . . ? C21 Fe2 C14 C15 41.7(9) . . . . ? C22 Fe2 C14 C15 -165.8(8) . . . . ? C16 Fe2 C14 C15 -38.2(4) . . . . ? C20 Fe2 C14 C15 77.0(5) . . . . ? C17 Fe2 C14 C15 -81.6(4) . . . . ? C19 Fe2 C14 C15 118.4(4) . . . . ? C18 Fe2 C14 C15 -119.3(5) . . . . ? C23 Fe2 C14 Se1 45.6(5) . . . . ? C21 Fe2 C14 Se1 -73.7(9) . . . . ? C15 Fe2 C14 Se1 -115.4(5) . . . . ? C22 Fe2 C14 Se1 78.8(9) . . . . ? C16 Fe2 C14 Se1 -153.6(5) . . . . ? C20 Fe2 C14 Se1 -38.4(5) . . . . ? C17 Fe2 C14 Se1 163.0(5) . . . . ? C19 Fe2 C14 Se1 3.0(4) . . . . ? C18 Fe2 C14 Se1 125.3(5) . . . . ? C18 C14 C15 C16 0.5(7) . . . . ? Se1 C14 C15 C16 179.3(4) . . . . ? Fe2 C14 C15 C16 59.7(5) . . . . ? C18 C14 C15 Fe2 -59.2(4) . . . . ? Se1 C14 C15 Fe2 119.6(4) . . . . ? C23 Fe2 C15 C16 -169.5(8) . . . . ? C21 Fe2 C15 C16 78.1(5) . . . . ? C22 Fe2 C15 C16 48.7(10) . . . . ? C20 Fe2 C15 C16 119.9(5) . . . . ? C14 Fe2 C15 C16 -118.6(6) . . . . ? C17 Fe2 C15 C16 -37.3(4) . . . . ? C19 Fe2 C15 C16 160.3(5) . . . . ? C18 Fe2 C15 C16 -81.0(5) . . . . ? C23 Fe2 C15 C14 -50.8(10) . . . . ? C21 Fe2 C15 C14 -163.3(4) . . . . ? C22 Fe2 C15 C14 167.4(7) . . . . ? C16 Fe2 C15 C14 118.6(6) . . . . ? C20 Fe2 C15 C14 -121.5(4) . . . . ? C17 Fe2 C15 C14 81.4(4) . . . . ? C19 Fe2 C15 C14 -81.1(4) . . . . ? C18 Fe2 C15 C14 37.7(4) . . . . ? C14 C15 C16 C17 -0.2(7) . . . . ? Fe2 C15 C16 C17 59.6(5) . . . . ? C14 C15 C16 Fe2 -59.9(4) . . . . ? C23 Fe2 C16 C17 50.5(11) . . . . ? C21 Fe2 C16 C17 121.1(5) . . . . ? C15 Fe2 C16 C17 -119.4(6) . . . . ? C22 Fe2 C16 C17 80.4(5) . . . . ? C20 Fe2 C16 C17 162.3(4) . . . . ? C14 Fe2 C16 C17 -81.1(4) . . . . ? C19 Fe2 C16 C17 -168.4(7) . . . . ? C18 Fe2 C16 C17 -37.1(4) . . . . ? C23 Fe2 C16 C15 169.9(8) . . . . ? C21 Fe2 C16 C15 -119.5(5) . . . . ? C22 Fe2 C16 C15 -160.2(5) . . . . ? C20 Fe2 C16 C15 -78.3(5) . . . . ? C14 Fe2 C16 C15 38.3(4) . . . . ? C17 Fe2 C16 C15 119.4(6) . . . . ? C19 Fe2 C16 C15 -49.0(10) . . . . ? C18 Fe2 C16 C15 82.3(4) . . . . ? C15 C16 C17 C18 -0.1(8) . . . . ? Fe2 C16 C17 C18 58.9(5) . . . . ? C15 C16 C17 Fe2 -59.0(5) . . . . ? C23 Fe2 C17 C16 -160.2(5) . . . . ? C21 Fe2 C17 C16 -76.2(6) . . . . ? C15 Fe2 C17 C16 38.0(4) . . . . ? C22 Fe2 C17 C16 -118.4(5) . . . . ? C20 Fe2 C17 C16 -43.2(10) . . . . ? C14 Fe2 C17 C16 82.4(4) . . . . ? C19 Fe2 C17 C16 166.5(8) . . . . ? C18 Fe2 C17 C16 120.4(6) . . . . ? C23 Fe2 C17 C18 79.5(5) . . . . ? C21 Fe2 C17 C18 163.4(5) . . . . ? C15 Fe2 C17 C18 -82.4(4) . . . . ? C22 Fe2 C17 C18 121.2(5) . . . . ? C16 Fe2 C17 C18 -120.4(6) . . . . ? C20 Fe2 C17 C18 -163.5(7) . . . . ? C14 Fe2 C17 C18 -38.0(4) . . . . ? C19 Fe2 C17 C18 46.1(10) . . . . ? C16 C17 C18 C14 0.4(7) . . . . ? Fe2 C17 C18 C14 59.1(4) . . . . ? C16 C17 C18 Fe2 -58.7(5) . . . . ? C15 C14 C18 C17 -0.6(7) . . . . ? Se1 C14 C18 C17 -179.3(5) . . . . ? Fe2 C14 C18 C17 -59.2(4) . . . . ? C15 C14 C18 Fe2 58.6(4) . . . . ? Se1 C14 C18 Fe2 -120.0(5) . . . . ? C23 Fe2 C18 C17 -120.5(5) . . . . ? C21 Fe2 C18 C17 -41.6(11) . . . . ? C15 Fe2 C18 C17 81.1(5) . . . . ? C22 Fe2 C18 C17 -78.2(6) . . . . ? C16 Fe2 C18 C17 36.9(4) . . . . ? C20 Fe2 C18 C17 162.0(8) . . . . ? C14 Fe2 C18 C17 119.1(6) . . . . ? C19 Fe2 C18 C17 -163.4(4) . . . . ? C23 Fe2 C18 C14 120.4(4) . . . . ? C21 Fe2 C18 C14 -160.7(9) . . . . ? C15 Fe2 C18 C14 -38.0(4) . . . . ? C22 Fe2 C18 C14 162.7(4) . . . . ? C16 Fe2 C18 C14 -82.2(4) . . . . ? C20 Fe2 C18 C14 42.9(10) . . . . ? C17 Fe2 C18 C14 -119.1(6) . . . . ? C19 Fe2 C18 C14 77.6(4) . . . . ? C23 Fe2 C19 C20 119.1(7) . . . . ? C21 Fe2 C19 C20 37.4(5) . . . . ? C15 Fe2 C19 C20 -76.5(5) . . . . ? C22 Fe2 C19 C20 81.0(5) . . . . ? C16 Fe2 C19 C20 -40.5(10) . . . . ? C14 Fe2 C19 C20 -119.8(5) . . . . ? C17 Fe2 C19 C20 163.0(8) . . . . ? C18 Fe2 C19 C20 -162.1(4) . . . . ? C21 Fe2 C19 C23 -81.7(5) . . . . ? C15 Fe2 C19 C23 164.5(5) . . . . ? C22 Fe2 C19 C23 -38.0(5) . . . . ? C16 Fe2 C19 C23 -159.6(8) . . . . ? C20 Fe2 C19 C23 -119.1(7) . . . . ? C14 Fe2 C19 C23 121.2(5) . . . . ? C17 Fe2 C19 C23 44.0(11) . . . . ? C18 Fe2 C19 C23 78.8(5) . . . . ? C23 C19 C20 C21 -0.2(8) . . . . ? Fe2 C19 C20 C21 -58.7(5) . . . . ? C23 C19 C20 Fe2 58.5(5) . . . . ? C23 Fe2 C20 C19 -38.2(5) . . . . ? C21 Fe2 C20 C19 -120.2(7) . . . . ? C15 Fe2 C20 C19 121.0(4) . . . . ? C22 Fe2 C20 C19 -81.9(5) . . . . ? C16 Fe2 C20 C19 163.2(4) . . . . ? C14 Fe2 C20 C19 79.0(5) . . . . ? C17 Fe2 C20 C19 -165.4(7) . . . . ? C18 Fe2 C20 C19 46.9(11) . . . . ? C23 Fe2 C20 C21 82.0(6) . . . . ? C15 Fe2 C20 C21 -118.8(6) . . . . ? C22 Fe2 C20 C21 38.2(6) . . . . ? C16 Fe2 C20 C21 -76.6(6) . . . . ? C14 Fe2 C20 C21 -160.8(5) . . . . ? C17 Fe2 C20 C21 -45.2(11) . . . . ? C19 Fe2 C20 C21 120.2(7) . . . . ? C18 Fe2 C20 C21 167.1(8) . . . . ? C19 C20 C21 C22 -1.0(9) . . . . ? Fe2 C20 C21 C22 -60.4(5) . . . . ? C19 C20 C21 Fe2 59.4(5) . . . . ? C23 Fe2 C21 C22 37.1(5) . . . . ? C15 Fe2 C21 C22 -163.2(5) . . . . ? C16 Fe2 C21 C22 -121.3(5) . . . . ? C20 Fe2 C21 C22 117.9(8) . . . . ? C14 Fe2 C21 C22 166.0(7) . . . . ? C17 Fe2 C21 C22 -80.5(6) . . . . ? C19 Fe2 C21 C22 81.3(5) . . . . ? C18 Fe2 C21 C22 -49.9(11) . . . . ? C23 Fe2 C21 C20 -80.8(5) . . . . ? C15 Fe2 C21 C20 78.9(6) . . . . ? C22 Fe2 C21 C20 -117.9(8) . . . . ? C16 Fe2 C21 C20 120.8(5) . . . . ? C14 Fe2 C21 C20 48.1(11) . . . . ? C17 Fe2 C21 C20 161.6(5) . . . . ? C19 Fe2 C21 C20 -36.6(5) . . . . ? C18 Fe2 C21 C20 -167.8(7) . . . . ? C20 C21 C22 C23 1.8(9) . . . . ? Fe2 C21 C22 C23 -58.7(5) . . . . ? C20 C21 C22 Fe2 60.5(5) . . . . ? C21 Fe2 C22 C23 120.1(7) . . . . ? C15 Fe2 C22 C23 160.6(7) . . . . ? C16 Fe2 C22 C23 -163.8(5) . . . . ? C20 Fe2 C22 C23 81.6(5) . . . . ? C14 Fe2 C22 C23 -44.6(11) . . . . ? C17 Fe2 C22 C23 -121.6(5) . . . . ? C19 Fe2 C22 C23 38.6(5) . . . . ? C18 Fe2 C22 C23 -79.5(6) . . . . ? C23 Fe2 C22 C21 -120.1(7) . . . . ? C15 Fe2 C22 C21 40.4(10) . . . . ? C16 Fe2 C22 C21 76.1(6) . . . . ? C20 Fe2 C22 C21 -38.5(5) . . . . ? C14 Fe2 C22 C21 -164.7(7) . . . . ? C17 Fe2 C22 C21 118.3(5) . . . . ? C19 Fe2 C22 C21 -81.6(5) . . . . ? C18 Fe2 C22 C21 160.4(5) . . . . ? C21 C22 C23 C19 -1.9(8) . . . . ? Fe2 C22 C23 C19 -60.8(5) . . . . ? C21 C22 C23 Fe2 58.9(5) . . . . ? C20 C19 C23 C22 1.3(8) . . . . ? Fe2 C19 C23 C22 60.6(5) . . . . ? C20 C19 C23 Fe2 -59.3(5) . . . . ? C21 Fe2 C23 C22 -37.1(5) . . . . ? C15 Fe2 C23 C22 -158.6(8) . . . . ? C16 Fe2 C23 C22 40.6(11) . . . . ? C20 Fe2 C23 C22 -81.0(5) . . . . ? C14 Fe2 C23 C22 163.3(5) . . . . ? C17 Fe2 C23 C22 77.7(6) . . . . ? C19 Fe2 C23 C22 -118.1(7) . . . . ? C18 Fe2 C23 C22 120.3(5) . . . . ? C21 Fe2 C23 C19 81.1(5) . . . . ? C15 Fe2 C23 C19 -40.5(11) . . . . ? C22 Fe2 C23 C19 118.1(7) . . . . ? C16 Fe2 C23 C19 158.8(8) . . . . ? C20 Fe2 C23 C19 37.1(4) . . . . ? C14 Fe2 C23 C19 -78.6(5) . . . . ? C17 Fe2 C23 C19 -164.1(4) . . . . ? C18 Fe2 C23 C19 -121.5(4) . . . . ? ######################################################## # END of CIF ######################################################## # Attachment 'Js26(4).cif' #============================================================================ data_js26 _database_code_depnum_ccdc_archive 'CCDC 601976' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C23 H24 Fe2 Pt0.50 Te2 +, F6 P1 -, C2 H3 N' _chemical_formula_sum 'C25 H27 F6 Fe2 N P Pt0.50 Te2' _chemical_formula_weight 950.89 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.7920(10) _cell_length_b 11.4900(10) _cell_length_c 11.8650(10) _cell_angle_alpha 79.740(10) _cell_angle_beta 82.180(10) _cell_angle_gamma 84.500(10) _cell_volume 1430.4(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 2393 _cell_measurement_theta_min 5.0 _cell_measurement_theta_max 30.0 _exptl_crystal_description prism _exptl_crystal_colour blu _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.208 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 896 _exptl_absorpt_coefficient_mu 5.557 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.693 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1986)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction CCD diffractometer' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 13808 _diffrn_reflns_av_R_equivalents 0.0274 _diffrn_reflns_av_sigmaI/netI 0.0688 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 4.60 _diffrn_reflns_theta_max 32.34 _diffrn_reflns_theta_full 32.34 _diffrn_measured_fraction_theta_max 0.855 _diffrn_measured_fraction_theta_full 0.855 _reflns_number_total 8744 _reflns_number_gt 5656 _reflns_threshold_expression I>2sigma(I) _computing_data_collection 'Oxford Diffraction software' _computing_cell_refinement 'Oxford Diffraction software' _computing_data_reduction 'Oxford Diffraction software' _computing_structure_solution 'SIR97 (Giacovazzo et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1997)' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8744 _refine_ls_number_parameters 341 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0607 _refine_ls_R_factor_gt 0.0423 _refine_ls_wR_factor_ref 0.1004 _refine_ls_wR_factor_gt 0.0942 _refine_ls_goodness_of_fit_ref 0.910 _refine_ls_restrained_S_all 0.910 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 5.455 _refine_diff_density_min -1.569 _refine_diff_density_rms 0.189 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt Pt 0.0000 0.0000 0.0000 0.02388(7) Uani 1 2 d S . . Te1 Te -0.00828(3) -0.21613(3) -0.02986(3) 0.02989(9) Uani 1 1 d . . . Te2 Te -0.17968(3) 0.05926(3) -0.12719(3) 0.03059(9) Uani 1 1 d . . . Fe1 Fe -0.30204(8) -0.35369(7) 0.08058(7) 0.03497(19) Uani 1 1 d . . . Fe2 Fe -0.23097(8) 0.32462(7) -0.34205(7) 0.03657(19) Uani 1 1 d . . . C1 C 0.0194(6) -0.1995(5) -0.2145(5) 0.0408(14) Uani 1 1 d . . . H11 H 0.0960 -0.2457 -0.2365 0.049 Uiso 1 1 calc R . . H12 H -0.0493 -0.2336 -0.2387 0.049 Uiso 1 1 calc R . . C2 C 0.0278(7) -0.0743(5) -0.2790(5) 0.0485(16) Uani 1 1 d . . . H21 H 0.0832 -0.0346 -0.2429 0.058 Uiso 1 1 calc R . . H22 H 0.0663 -0.0778 -0.3572 0.058 Uiso 1 1 calc R . . C3 C -0.0936(7) -0.0003(6) -0.2846(6) 0.0553(19) Uani 1 1 d . . . H31 H -0.1529 -0.0456 -0.3099 0.066 Uiso 1 1 calc R . . H32 H -0.0799 0.0690 -0.3435 0.066 Uiso 1 1 calc R . . C4 C -0.2034(5) -0.2174(5) -0.0072(5) 0.0360(13) Uani 1 1 d . . . C5 C -0.2830(6) -0.1811(6) 0.0907(7) 0.0511(17) Uani 1 1 d . . . H5 H -0.2563 -0.1535 0.1518 0.061 Uiso 1 1 calc R . . C6 C -0.4058(7) -0.1947(6) 0.0771(8) 0.065(2) Uani 1 1 d . . . H6 H -0.4760 -0.1775 0.1278 0.078 Uiso 1 1 calc R . . C7 C -0.4075(7) -0.2384(7) -0.0252(8) 0.069(3) Uani 1 1 d . . . H7 H -0.4790 -0.2552 -0.0534 0.083 Uiso 1 1 calc R . . C8 C -0.2835(7) -0.2530(6) -0.0789(6) 0.0529(17) Uani 1 1 d . . . H8 H -0.2586 -0.2807 -0.1482 0.063 Uiso 1 1 calc R . . C9 C -0.1779(9) -0.4794(6) 0.1520(9) 0.072(3) Uani 1 1 d . . . H9 H -0.0928 -0.4721 0.1519 0.086 Uiso 1 1 calc R . . C10 C -0.2758(14) -0.4486(8) 0.2359(8) 0.094(4) Uani 1 1 d . . . H10 H -0.2677 -0.4160 0.3006 0.112 Uiso 1 1 calc R . . C11 C -0.3869(11) -0.4765(8) 0.2028(11) 0.094(4) Uani 1 1 d . . . H111 H -0.4665 -0.4666 0.2426 0.113 Uiso 1 1 calc R . . C12 C -0.3595(10) -0.5204(7) 0.1029(11) 0.090(4) Uani 1 1 d . . . H121 H -0.4171 -0.5454 0.0623 0.107 Uiso 1 1 calc R . . C13 C -0.2314(10) -0.5217(6) 0.0717(8) 0.072(2) Uani 1 1 d . . . H13 H -0.1885 -0.5474 0.0061 0.086 Uiso 1 1 calc R . . C14 C -0.1709(5) 0.2395(4) -0.1935(4) 0.0298(11) Uani 1 1 d . . . C15 C -0.0707(6) 0.2978(6) -0.2647(5) 0.0446(14) Uani 1 1 d . . . H15 H 0.0059 0.2622 -0.2921 0.053 Uiso 1 1 calc R . . C16 C -0.1098(7) 0.4213(6) -0.2864(6) 0.0549(18) Uani 1 1 d . . . H16 H -0.0627 0.4803 -0.3311 0.066 Uiso 1 1 calc R . . C17 C -0.2311(7) 0.4388(5) -0.2289(6) 0.0475(16) Uani 1 1 d . . . H17 H -0.2785 0.5109 -0.2296 0.057 Uiso 1 1 calc R . . C18 C -0.2680(6) 0.3271(4) -0.1698(5) 0.0363(13) Uani 1 1 d . . . H18 H -0.3434 0.3134 -0.1231 0.044 Uiso 1 1 calc R . . C19 C -0.2978(11) 0.2128(7) -0.4302(8) 0.077(3) Uani 1 1 d . . . H19 H -0.3066 0.1322 -0.4052 0.092 Uiso 1 1 calc R . . C20 C -0.1943(10) 0.2610(10) -0.4923(7) 0.086(3) Uani 1 1 d . . . H20 H -0.1201 0.2196 -0.5167 0.103 Uiso 1 1 calc R . . C21 C -0.2195(9) 0.3842(9) -0.5128(6) 0.076(3) Uani 1 1 d . . . H211 H -0.1649 0.4390 -0.5538 0.091 Uiso 1 1 calc R . . C22 C -0.3401(9) 0.4108(7) -0.4616(7) 0.069(2) Uani 1 1 d . . . H221 H -0.3803 0.4862 -0.4619 0.083 Uiso 1 1 calc R . . C23 C -0.3893(8) 0.3047(8) -0.4100(7) 0.069(2) Uani 1 1 d . . . H23 H -0.4687 0.2958 -0.3693 0.082 Uiso 1 1 calc R . . P P 0.23967(19) 0.21035(18) -0.50876(17) 0.0530(4) Uani 1 1 d . . . F1 F 0.1154(7) 0.1499(7) -0.4989(8) 0.151(3) Uani 1 1 d . . . F2 F 0.2342(11) 0.2537(8) -0.6359(6) 0.194(4) Uani 1 1 d . . . F3 F 0.3066(8) 0.0950(6) -0.5383(8) 0.170(4) Uani 1 1 d . . . F4 F 0.2249(10) 0.1659(8) -0.3750(6) 0.169(3) Uani 1 1 d . . . F5 F 0.1669(8) 0.3270(5) -0.4770(7) 0.150(3) Uani 1 1 d . . . F6 F 0.3588(7) 0.2654(11) -0.5163(11) 0.237(6) Uani 1 1 d . . . N N -0.7166(7) -0.1621(7) -0.1177(7) 0.0732(19) Uani 1 1 d . . . C24 C -0.6580(8) -0.1458(9) -0.2000(8) 0.074(2) Uani 1 1 d . . . C25 C -0.5798(14) -0.1236(18) -0.3099(11) 0.214(10) Uani 1 1 d . . . H251 H -0.5371 -0.0530 -0.3144 0.321 Uiso 1 1 calc R . . H252 H -0.6312 -0.1133 -0.3714 0.321 Uiso 1 1 calc R . . H253 H -0.5193 -0.1896 -0.3166 0.321 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt 0.02482(14) 0.02227(13) 0.02473(14) -0.00318(10) -0.00639(10) 0.00079(10) Te1 0.03283(19) 0.02331(16) 0.03449(19) -0.00444(13) -0.01039(14) 0.00135(13) Te2 0.03150(19) 0.02557(16) 0.0361(2) -0.00282(14) -0.01412(15) 0.00089(13) Fe1 0.0399(5) 0.0279(4) 0.0366(4) 0.0009(3) -0.0091(4) -0.0052(3) Fe2 0.0428(5) 0.0365(4) 0.0292(4) 0.0010(3) -0.0124(4) 0.0028(4) C1 0.049(4) 0.034(3) 0.041(3) -0.014(3) -0.008(3) 0.006(3) C2 0.071(5) 0.043(3) 0.031(3) -0.012(3) -0.003(3) 0.007(3) C3 0.085(5) 0.049(4) 0.036(3) -0.019(3) -0.027(3) 0.023(4) C4 0.037(3) 0.028(3) 0.040(3) 0.005(2) -0.010(3) -0.003(2) C5 0.037(4) 0.043(3) 0.069(5) -0.004(3) 0.004(3) -0.005(3) C6 0.043(4) 0.037(3) 0.104(7) -0.001(4) 0.005(4) 0.007(3) C7 0.041(4) 0.054(4) 0.105(7) 0.034(4) -0.036(4) -0.018(3) C8 0.055(4) 0.058(4) 0.044(4) 0.015(3) -0.021(3) -0.016(3) C9 0.075(6) 0.041(4) 0.095(7) 0.027(4) -0.043(5) -0.007(4) C10 0.172(12) 0.064(6) 0.040(5) 0.011(4) -0.031(6) 0.001(7) C11 0.092(8) 0.063(6) 0.094(8) 0.039(5) 0.030(7) 0.002(5) C12 0.088(7) 0.038(4) 0.148(10) 0.017(5) -0.058(7) -0.029(4) C13 0.103(8) 0.037(4) 0.073(6) -0.006(4) -0.018(5) 0.016(4) C14 0.037(3) 0.028(2) 0.027(3) -0.005(2) -0.014(2) -0.004(2) C15 0.034(3) 0.056(4) 0.043(4) -0.008(3) -0.004(3) -0.010(3) C16 0.063(5) 0.047(4) 0.057(4) 0.010(3) -0.023(4) -0.025(3) C17 0.064(5) 0.031(3) 0.048(4) -0.002(3) -0.019(3) -0.001(3) C18 0.046(3) 0.028(3) 0.035(3) -0.006(2) -0.006(3) 0.003(2) C19 0.117(8) 0.055(5) 0.073(6) -0.013(4) -0.067(6) 0.005(5) C20 0.102(8) 0.119(8) 0.040(4) -0.036(5) -0.028(5) 0.045(7) C21 0.093(7) 0.096(7) 0.033(4) 0.010(4) -0.018(4) 0.000(5) C22 0.093(7) 0.056(4) 0.057(5) 0.000(4) -0.038(5) 0.023(4) C23 0.066(5) 0.082(6) 0.064(5) -0.007(4) -0.043(4) 0.006(4) P 0.0519(11) 0.0628(11) 0.0482(11) -0.0156(9) -0.0078(8) -0.0098(9) F1 0.098(5) 0.176(7) 0.195(8) -0.081(6) 0.038(5) -0.069(5) F2 0.326(13) 0.181(8) 0.075(5) 0.029(5) -0.053(6) -0.069(8) F3 0.136(7) 0.104(5) 0.256(10) -0.066(6) 0.046(6) 0.027(5) F4 0.244(10) 0.185(8) 0.069(5) -0.003(5) -0.020(5) -0.006(7) F5 0.184(8) 0.083(4) 0.165(7) -0.033(4) 0.050(6) 0.004(4) F6 0.067(5) 0.341(13) 0.370(15) -0.235(12) 0.012(6) -0.077(7) N 0.055(4) 0.089(5) 0.069(5) -0.011(4) 0.000(4) 0.011(4) C24 0.047(5) 0.106(7) 0.058(5) 0.000(5) -0.005(4) 0.020(4) C25 0.133(13) 0.36(3) 0.082(10) 0.034(12) 0.041(9) 0.089(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt Te1 2.5816(4) 2 ? Pt Te1 2.5816(4) . ? Pt Te2 2.5842(4) . ? Pt Te2 2.5842(4) 2 ? Te1 C4 2.088(6) . ? Te1 C1 2.146(6) . ? Te2 C14 2.087(5) . ? Te2 C3 2.164(6) . ? Fe1 C10 2.008(8) . ? Fe1 C13 2.022(7) . ? Fe1 C11 2.022(8) . ? Fe1 C9 2.025(7) . ? Fe1 C4 2.026(5) . ? Fe1 C8 2.030(6) . ? Fe1 C12 2.031(7) . ? Fe1 C7 2.033(7) . ? Fe1 C5 2.040(7) . ? Fe1 C6 2.046(7) . ? Fe2 C21 2.010(7) . ? Fe2 C14 2.014(5) . ? Fe2 C20 2.021(8) . ? Fe2 C22 2.027(7) . ? Fe2 C19 2.031(7) . ? Fe2 C18 2.033(6) . ? Fe2 C23 2.034(7) . ? Fe2 C17 2.037(6) . ? Fe2 C16 2.038(6) . ? Fe2 C15 2.039(6) . ? C1 C2 1.509(8) . ? C1 H11 0.9700 . ? C1 H12 0.9700 . ? C2 C3 1.494(9) . ? C2 H21 0.9700 . ? C2 H22 0.9700 . ? C3 H31 0.9700 . ? C3 H32 0.9700 . ? C4 C8 1.425(8) . ? C4 C5 1.447(9) . ? C5 C6 1.384(10) . ? C5 H5 0.9300 . ? C6 C7 1.397(12) . ? C6 H6 0.9300 . ? C7 C8 1.410(11) . ? C7 H7 0.9300 . ? C8 H8 0.9300 . ? C9 C13 1.359(12) . ? C9 C10 1.414(14) . ? C9 H9 0.9300 . ? C10 C11 1.392(15) . ? C10 H10 0.9300 . ? C11 C12 1.355(14) . ? C11 H111 0.9300 . ? C12 C13 1.382(13) . ? C12 H121 0.9300 . ? C13 H13 0.9300 . ? C14 C18 1.417(7) . ? C14 C15 1.421(8) . ? C15 C16 1.430(9) . ? C15 H15 0.9300 . ? C16 C17 1.405(10) . ? C16 H16 0.9300 . ? C17 C18 1.414(8) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 C20 1.358(13) . ? C19 C23 1.405(12) . ? C19 H19 0.9300 . ? C20 C21 1.400(12) . ? C20 H20 0.9300 . ? C21 C22 1.389(12) . ? C21 H211 0.9300 . ? C22 C23 1.383(11) . ? C22 H221 0.9300 . ? C23 H23 0.9300 . ? P F6 1.471(7) . ? P F2 1.510(7) . ? P F3 1.521(6) . ? P F1 1.549(6) . ? P F5 1.567(6) . ? P F4 1.569(7) . ? N C24 1.085(10) . ? C24 C25 1.449(14) . ? C25 H251 0.9600 . ? C25 H252 0.9600 . ? C25 H253 0.9600 . ? 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_3 _geom_angle_publ_flag Te1 Pt Te1 180.000(15) 2 . ? Te1 Pt Te2 91.797(14) 2 . ? Te1 Pt Te2 88.203(14) . . ? Te1 Pt Te2 88.203(14) 2 2 ? Te1 Pt Te2 91.797(14) . 2 ? Te2 Pt Te2 180.00(2) . 2 ? C4 Te1 C1 97.8(2) . . ? C4 Te1 Pt 96.52(15) . . ? C1 Te1 Pt 102.19(15) . . ? C14 Te2 C3 95.1(2) . . ? C14 Te2 Pt 106.95(14) . . ? C3 Te2 Pt 100.29(18) . . ? C10 Fe1 C13 67.3(4) . . ? C10 Fe1 C11 40.4(4) . . ? C13 Fe1 C11 66.5(4) . . ? C10 Fe1 C9 41.0(4) . . ? C13 Fe1 C9 39.2(3) . . ? C11 Fe1 C9 67.6(4) . . ? C10 Fe1 C4 127.1(4) . . ? C13 Fe1 C4 118.9(3) . . ? C11 Fe1 C4 165.6(5) . . ? C9 Fe1 C4 107.4(3) . . ? C10 Fe1 C8 166.1(5) . . ? C13 Fe1 C8 110.0(3) . . ? C11 Fe1 C8 152.4(5) . . ? C9 Fe1 C8 128.3(4) . . ? C4 Fe1 C8 41.1(2) . . ? C10 Fe1 C12 67.1(4) . . ? C13 Fe1 C12 39.9(4) . . ? C11 Fe1 C12 39.1(4) . . ? C9 Fe1 C12 66.8(3) . . ? C4 Fe1 C12 153.0(4) . . ? C8 Fe1 C12 120.3(4) . . ? C10 Fe1 C7 151.3(5) . . ? C13 Fe1 C7 130.9(4) . . ? C11 Fe1 C7 119.4(4) . . ? C9 Fe1 C7 167.0(4) . . ? C4 Fe1 C7 68.4(2) . . ? C8 Fe1 C7 40.6(3) . . ? C12 Fe1 C7 111.0(3) . . ? C10 Fe1 C5 106.6(4) . . ? C13 Fe1 C5 152.2(4) . . ? C11 Fe1 C5 127.4(4) . . ? C9 Fe1 C5 118.1(3) . . ? C4 Fe1 C5 41.7(2) . . ? C8 Fe1 C5 69.1(3) . . ? C12 Fe1 C5 164.9(4) . . ? C7 Fe1 C5 67.6(3) . . ? C10 Fe1 C6 117.4(4) . . ? C13 Fe1 C6 167.8(4) . . ? C11 Fe1 C6 109.1(4) . . ? C9 Fe1 C6 151.3(4) . . ? C4 Fe1 C6 68.3(3) . . ? C8 Fe1 C6 68.2(3) . . ? C12 Fe1 C6 129.7(4) . . ? C7 Fe1 C6 40.0(3) . . ? C5 Fe1 C6 39.6(3) . . ? C21 Fe2 C14 156.4(3) . . ? C21 Fe2 C20 40.6(4) . . ? C14 Fe2 C20 123.3(3) . . ? C21 Fe2 C22 40.2(3) . . ? C14 Fe2 C22 163.2(3) . . ? C20 Fe2 C22 68.0(4) . . ? C21 Fe2 C19 66.9(4) . . ? C14 Fe2 C19 112.3(3) . . ? C20 Fe2 C19 39.2(4) . . ? C22 Fe2 C19 67.4(3) . . ? C21 Fe2 C18 158.8(3) . . ? C14 Fe2 C18 41.0(2) . . ? C20 Fe2 C18 160.0(4) . . ? C22 Fe2 C18 124.5(3) . . ? C19 Fe2 C18 126.5(4) . . ? C21 Fe2 C23 67.1(4) . . ? C14 Fe2 C23 128.9(3) . . ? C20 Fe2 C23 67.3(4) . . ? C22 Fe2 C23 39.8(3) . . ? C19 Fe2 C23 40.4(3) . . ? C18 Fe2 C23 111.1(3) . . ? C21 Fe2 C17 120.7(3) . . ? C14 Fe2 C17 69.2(2) . . ? C20 Fe2 C17 158.1(4) . . ? C22 Fe2 C17 104.9(3) . . ? C19 Fe2 C17 159.0(4) . . ? C18 Fe2 C17 40.7(2) . . ? C23 Fe2 C17 121.3(3) . . ? C21 Fe2 C16 103.9(3) . . ? C14 Fe2 C16 68.9(2) . . ? C20 Fe2 C16 123.0(4) . . ? C22 Fe2 C16 117.4(3) . . ? C19 Fe2 C16 160.7(4) . . ? C18 Fe2 C16 67.9(3) . . ? C23 Fe2 C16 153.6(3) . . ? C17 Fe2 C16 40.3(3) . . ? C21 Fe2 C15 118.9(3) . . ? C14 Fe2 C15 41.0(2) . . ? C20 Fe2 C15 107.6(3) . . ? C22 Fe2 C15 153.1(3) . . ? C19 Fe2 C15 127.0(3) . . ? C18 Fe2 C15 68.6(2) . . ? C23 Fe2 C15 165.1(3) . . ? C17 Fe2 C15 68.9(3) . . ? C16 Fe2 C15 41.1(3) . . ? C2 C1 Te1 115.2(4) . . ? C2 C1 H11 108.5 . . ? Te1 C1 H11 108.5 . . ? C2 C1 H12 108.5 . . ? Te1 C1 H12 108.5 . . ? H11 C1 H12 107.5 . . ? C3 C2 C1 115.9(6) . . ? C3 C2 H21 108.3 . . ? C1 C2 H21 108.3 . . ? C3 C2 H22 108.3 . . ? C1 C2 H22 108.3 . . ? H21 C2 H22 107.4 . . ? C2 C3 Te2 116.9(4) . . ? C2 C3 H31 108.1 . . ? Te2 C3 H31 108.1 . . ? C2 C3 H32 108.1 . . ? Te2 C3 H32 108.1 . . ? H31 C3 H32 107.3 . . ? C8 C4 C5 107.0(6) . . ? C8 C4 Fe1 69.6(3) . . ? C5 C4 Fe1 69.6(3) . . ? C8 C4 Te1 129.1(5) . . ? C5 C4 Te1 123.9(5) . . ? Fe1 C4 Te1 125.3(3) . . ? C6 C5 C4 107.7(7) . . ? C6 C5 Fe1 70.5(4) . . ? C4 C5 Fe1 68.7(3) . . ? C6 C5 H5 126.1 . . ? C4 C5 H5 126.1 . . ? Fe1 C5 H5 126.3 . . ? C5 C6 C7 109.1(7) . . ? C5 C6 Fe1 69.9(4) . . ? C7 C6 Fe1 69.5(4) . . ? C5 C6 H6 125.5 . . ? C7 C6 H6 125.5 . . ? Fe1 C6 H6 126.7 . . ? C6 C7 C8 109.1(6) . . ? C6 C7 Fe1 70.5(4) . . ? C8 C7 Fe1 69.6(4) . . ? C6 C7 H7 125.5 . . ? C8 C7 H7 125.5 . . ? Fe1 C7 H7 126.0 . . ? C7 C8 C4 107.1(7) . . ? C7 C8 Fe1 69.8(4) . . ? C4 C8 Fe1 69.3(3) . . ? C7 C8 H8 126.4 . . ? C4 C8 H8 126.4 . . ? Fe1 C8 H8 126.0 . . ? C13 C9 C10 107.2(9) . . ? C13 C9 Fe1 70.2(4) . . ? C10 C9 Fe1 68.8(5) . . ? C13 C9 H9 126.4 . . ? C10 C9 H9 126.4 . . ? Fe1 C9 H9 126.1 . . ? C11 C10 C9 106.7(9) . . ? C11 C10 Fe1 70.3(5) . . ? C9 C10 Fe1 70.1(4) . . ? C11 C10 H10 126.6 . . ? C9 C10 H10 126.6 . . ? Fe1 C10 H10 124.5 . . ? C12 C11 C10 108.7(9) . . ? C12 C11 Fe1 70.9(5) . . ? C10 C11 Fe1 69.3(5) . . ? C12 C11 H111 125.7 . . ? C10 C11 H111 125.7 . . ? Fe1 C11 H111 125.8 . . ? C11 C12 C13 108.2(9) . . ? C11 C12 Fe1 70.1(5) . . ? C13 C12 Fe1 69.7(4) . . ? C11 C12 H121 125.9 . . ? C13 C12 H121 125.9 . . ? Fe1 C12 H121 125.9 . . ? C9 C13 C12 109.2(9) . . ? C9 C13 Fe1 70.5(4) . . ? C12 C13 Fe1 70.4(5) . . ? C9 C13 H13 125.4 . . ? C12 C13 H13 125.4 . . ? Fe1 C13 H13 125.2 . . ? C18 C14 C15 107.8(5) . . ? C18 C14 Fe2 70.2(3) . . ? C15 C14 Fe2 70.4(3) . . ? C18 C14 Te2 123.7(4) . . ? C15 C14 Te2 128.4(4) . . ? Fe2 C14 Te2 126.3(2) . . ? C14 C15 C16 107.1(6) . . ? C14 C15 Fe2 68.5(3) . . ? C16 C15 Fe2 69.5(4) . . ? C14 C15 H15 126.5 . . ? C16 C15 H15 126.5 . . ? Fe2 C15 H15 127.1 . . ? C17 C16 C15 108.8(6) . . ? C17 C16 Fe2 69.8(4) . . ? C15 C16 Fe2 69.5(4) . . ? C17 C16 H16 125.6 . . ? C15 C16 H16 125.6 . . ? Fe2 C16 H16 126.7 . . ? C16 C17 C18 107.6(5) . . ? C16 C17 Fe2 69.9(4) . . ? C18 C17 Fe2 69.5(3) . . ? C16 C17 H17 126.2 . . ? C18 C17 H17 126.2 . . ? Fe2 C17 H17 126.0 . . ? C17 C18 C14 108.6(6) . . ? C17 C18 Fe2 69.8(4) . . ? C14 C18 Fe2 68.8(3) . . ? C17 C18 H18 125.7 . . ? C14 C18 H18 125.7 . . ? Fe2 C18 H18 127.3 . . ? C20 C19 C23 108.7(8) . . ? C20 C19 Fe2 70.0(5) . . ? C23 C19 Fe2 69.9(4) . . ? C20 C19 H19 125.6 . . ? C23 C19 H19 125.6 . . ? Fe2 C19 H19 126.1 . . ? C19 C20 C21 107.7(8) . . ? C19 C20 Fe2 70.8(5) . . ? C21 C20 Fe2 69.3(4) . . ? C19 C20 H20 126.2 . . ? C21 C20 H20 126.2 . . ? Fe2 C20 H20 125.3 . . ? C22 C21 C20 108.4(9) . . ? C22 C21 Fe2 70.5(4) . . ? C20 C21 Fe2 70.1(4) . . ? C22 C21 H211 125.8 . . ? C20 C21 H211 125.8 . . ? Fe2 C21 H211 125.2 . . ? C23 C22 C21 107.4(8) . . ? C23 C22 Fe2 70.4(4) . . ? C21 C22 Fe2 69.2(4) . . ? C23 C22 H221 126.3 . . ? C21 C22 H221 126.3 . . ? Fe2 C22 H221 125.7 . . ? C22 C23 C19 107.7(9) . . ? C22 C23 Fe2 69.8(5) . . ? C19 C23 Fe2 69.7(4) . . ? C22 C23 H23 126.1 . . ? C19 C23 H23 126.1 . . ? Fe2 C23 H23 126.0 . . ? F6 P F2 90.3(7) . . ? F6 P F3 92.2(5) . . ? F2 P F3 88.8(6) . . ? F6 P F1 178.7(7) . . ? F2 P F1 90.8(5) . . ? F3 P F1 87.0(4) . . ? F6 P F5 89.5(5) . . ? F2 P F5 91.6(5) . . ? F3 P F5 178.2(5) . . ? F1 P F5 91.3(4) . . ? F6 P F4 96.9(6) . . ? F2 P F4 172.0(6) . . ? F3 P F4 94.5(5) . . ? F1 P F4 82.2(5) . . ? F5 P F4 84.8(4) . . ? N C24 C25 179.8(14) . . ? C24 C25 H251 109.5 . . ? C24 C25 H252 109.5 . . ? H251 C25 H252 109.5 . . ? C24 C25 H253 109.5 . . ? H251 C25 H253 109.5 . . ? H252 C25 H253 109.5 . . ? 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 Te1 Pt Te1 C4 146(50) 2 . . . ? Te2 Pt Te1 C4 -43.09(16) . . . . ? Te2 Pt Te1 C4 136.91(16) 2 . . . ? Te1 Pt Te1 C1 -114(50) 2 . . . ? Te2 Pt Te1 C1 56.35(18) . . . . ? Te2 Pt Te1 C1 -123.65(18) 2 . . . ? Te1 Pt Te2 C14 23.04(16) 2 . . . ? Te1 Pt Te2 C14 -156.96(16) . . . . ? Te2 Pt Te2 C14 34(100) 2 . . . ? Te1 Pt Te2 C3 121.6(2) 2 . . . ? Te1 Pt Te2 C3 -58.4(2) . . . . ? Te2 Pt Te2 C3 133(100) 2 . . . ? C4 Te1 C1 C2 94.7(5) . . . . ? Pt Te1 C1 C2 -3.7(5) . . . . ? Te1 C1 C2 C3 -76.2(6) . . . . ? C1 C2 C3 Te2 72.5(7) . . . . ? C14 Te2 C3 C2 118.2(6) . . . . ? Pt Te2 C3 C2 9.9(6) . . . . ? C10 Fe1 C4 C8 170.0(6) . . . . ? C13 Fe1 C4 C8 87.8(5) . . . . ? C11 Fe1 C4 C8 -163.7(13) . . . . ? C9 Fe1 C4 C8 128.9(5) . . . . ? C12 Fe1 C4 C8 55.9(8) . . . . ? C7 Fe1 C4 C8 -38.0(5) . . . . ? C5 Fe1 C4 C8 -118.1(6) . . . . ? C6 Fe1 C4 C8 -81.3(5) . . . . ? C10 Fe1 C4 C5 -71.9(6) . . . . ? C13 Fe1 C4 C5 -154.1(5) . . . . ? C11 Fe1 C4 C5 -45.5(14) . . . . ? C9 Fe1 C4 C5 -113.0(5) . . . . ? C8 Fe1 C4 C5 118.1(6) . . . . ? C12 Fe1 C4 C5 174.1(7) . . . . ? C7 Fe1 C4 C5 80.1(5) . . . . ? C6 Fe1 C4 C5 36.9(5) . . . . ? C10 Fe1 C4 Te1 45.9(6) . . . . ? C13 Fe1 C4 Te1 -36.3(5) . . . . ? C11 Fe1 C4 Te1 72.2(14) . . . . ? C9 Fe1 C4 Te1 4.8(5) . . . . ? C8 Fe1 C4 Te1 -124.1(6) . . . . ? C12 Fe1 C4 Te1 -68.2(8) . . . . ? C7 Fe1 C4 Te1 -162.2(5) . . . . ? C5 Fe1 C4 Te1 117.8(5) . . . . ? C6 Fe1 C4 Te1 154.6(5) . . . . ? C1 Te1 C4 C8 26.0(5) . . . . ? Pt Te1 C4 C8 129.3(5) . . . . ? C1 Te1 C4 C5 -154.8(5) . . . . ? Pt Te1 C4 C5 -51.5(5) . . . . ? C1 Te1 C4 Fe1 117.4(3) . . . . ? Pt Te1 C4 Fe1 -139.3(3) . . . . ? C8 C4 C5 C6 -0.1(7) . . . . ? Fe1 C4 C5 C6 -59.9(5) . . . . ? Te1 C4 C5 C6 -179.5(4) . . . . ? C8 C4 C5 Fe1 59.8(4) . . . . ? Te1 C4 C5 Fe1 -119.6(4) . . . . ? C10 Fe1 C5 C6 -113.3(7) . . . . ? C13 Fe1 C5 C6 174.2(7) . . . . ? C11 Fe1 C5 C6 -73.8(7) . . . . ? C9 Fe1 C5 C6 -156.1(6) . . . . ? C4 Fe1 C5 C6 119.0(7) . . . . ? C8 Fe1 C5 C6 80.7(5) . . . . ? C12 Fe1 C5 C6 -50.6(15) . . . . ? C7 Fe1 C5 C6 36.8(5) . . . . ? C10 Fe1 C5 C4 127.7(5) . . . . ? C13 Fe1 C5 C4 55.1(8) . . . . ? C11 Fe1 C5 C4 167.1(5) . . . . ? C9 Fe1 C5 C4 84.8(5) . . . . ? C8 Fe1 C5 C4 -38.4(4) . . . . ? C12 Fe1 C5 C4 -169.6(12) . . . . ? C7 Fe1 C5 C4 -82.2(4) . . . . ? C6 Fe1 C5 C4 -119.0(7) . . . . ? C4 C5 C6 C7 0.1(8) . . . . ? Fe1 C5 C6 C7 -58.6(5) . . . . ? C4 C5 C6 Fe1 58.7(4) . . . . ? C10 Fe1 C6 C5 82.9(7) . . . . ? C13 Fe1 C6 C5 -167.0(16) . . . . ? C11 Fe1 C6 C5 126.2(6) . . . . ? C9 Fe1 C6 C5 48.1(9) . . . . ? C4 Fe1 C6 C5 -38.7(4) . . . . ? C8 Fe1 C6 C5 -83.2(5) . . . . ? C12 Fe1 C6 C5 164.9(6) . . . . ? C7 Fe1 C6 C5 -120.5(7) . . . . ? C10 Fe1 C6 C7 -156.6(6) . . . . ? C13 Fe1 C6 C7 -46.5(19) . . . . ? C11 Fe1 C6 C7 -113.3(6) . . . . ? C9 Fe1 C6 C7 168.6(7) . . . . ? C4 Fe1 C6 C7 81.8(4) . . . . ? C8 Fe1 C6 C7 37.3(4) . . . . ? C12 Fe1 C6 C7 -74.6(7) . . . . ? C5 Fe1 C6 C7 120.5(7) . . . . ? C5 C6 C7 C8 -0.2(8) . . . . ? Fe1 C6 C7 C8 -59.1(5) . . . . ? C5 C6 C7 Fe1 58.9(5) . . . . ? C10 Fe1 C7 C6 47.1(10) . . . . ? C13 Fe1 C7 C6 168.3(5) . . . . ? C11 Fe1 C7 C6 85.0(6) . . . . ? C9 Fe1 C7 C6 -155.0(13) . . . . ? C4 Fe1 C7 C6 -81.6(4) . . . . ? C8 Fe1 C7 C6 -120.1(6) . . . . ? C12 Fe1 C7 C6 127.4(6) . . . . ? C5 Fe1 C7 C6 -36.5(4) . . . . ? C10 Fe1 C7 C8 167.2(8) . . . . ? C13 Fe1 C7 C8 -71.6(6) . . . . ? C11 Fe1 C7 C8 -154.9(6) . . . . ? C9 Fe1 C7 C8 -34.9(15) . . . . ? C4 Fe1 C7 C8 38.5(4) . . . . ? C12 Fe1 C7 C8 -112.5(6) . . . . ? C5 Fe1 C7 C8 83.6(5) . . . . ? C6 Fe1 C7 C8 120.1(6) . . . . ? C6 C7 C8 C4 0.1(7) . . . . ? Fe1 C7 C8 C4 -59.5(4) . . . . ? C6 C7 C8 Fe1 59.6(5) . . . . ? C5 C4 C8 C7 -0.1(7) . . . . ? Fe1 C4 C8 C7 59.8(4) . . . . ? Te1 C4 C8 C7 179.3(4) . . . . ? C5 C4 C8 Fe1 -59.9(4) . . . . ? Te1 C4 C8 Fe1 119.5(4) . . . . ? C10 Fe1 C8 C7 -153.7(15) . . . . ? C13 Fe1 C8 C7 130.3(6) . . . . ? C11 Fe1 C8 C7 53.0(10) . . . . ? C9 Fe1 C8 C7 170.6(5) . . . . ? C4 Fe1 C8 C7 -118.4(6) . . . . ? C12 Fe1 C8 C7 87.5(6) . . . . ? C5 Fe1 C8 C7 -79.5(5) . . . . ? C6 Fe1 C8 C7 -36.8(5) . . . . ? C10 Fe1 C8 C4 -35.3(17) . . . . ? C13 Fe1 C8 C4 -111.4(5) . . . . ? C11 Fe1 C8 C4 171.3(7) . . . . ? C9 Fe1 C8 C4 -71.1(5) . . . . ? C12 Fe1 C8 C4 -154.2(5) . . . . ? C7 Fe1 C8 C4 118.4(6) . . . . ? C5 Fe1 C8 C4 38.9(4) . . . . ? C6 Fe1 C8 C4 81.5(4) . . . . ? C10 Fe1 C9 C13 118.5(9) . . . . ? C11 Fe1 C9 C13 79.8(7) . . . . ? C4 Fe1 C9 C13 -114.6(6) . . . . ? C8 Fe1 C9 C13 -73.9(7) . . . . ? C12 Fe1 C9 C13 37.3(6) . . . . ? C7 Fe1 C9 C13 -45.6(16) . . . . ? C5 Fe1 C9 C13 -158.5(6) . . . . ? C6 Fe1 C9 C13 168.9(7) . . . . ? C13 Fe1 C9 C10 -118.5(9) . . . . ? C11 Fe1 C9 C10 -38.7(6) . . . . ? C4 Fe1 C9 C10 127.0(6) . . . . ? C8 Fe1 C9 C10 167.7(6) . . . . ? C12 Fe1 C9 C10 -81.2(7) . . . . ? C7 Fe1 C9 C10 -164.0(13) . . . . ? C5 Fe1 C9 C10 83.0(7) . . . . ? C6 Fe1 C9 C10 50.5(9) . . . . ? C13 C9 C10 C11 1.1(9) . . . . ? Fe1 C9 C10 C11 61.2(6) . . . . ? C13 C9 C10 Fe1 -60.0(5) . . . . ? C13 Fe1 C10 C11 -79.9(7) . . . . ? C9 Fe1 C10 C11 -117.0(9) . . . . ? C4 Fe1 C10 C11 170.2(6) . . . . ? C8 Fe1 C10 C11 -161.3(13) . . . . ? C12 Fe1 C10 C11 -36.5(6) . . . . ? C7 Fe1 C10 C11 55.6(11) . . . . ? C5 Fe1 C10 C11 129.0(7) . . . . ? C6 Fe1 C10 C11 87.7(7) . . . . ? C13 Fe1 C10 C9 37.1(5) . . . . ? C11 Fe1 C10 C9 117.0(9) . . . . ? C4 Fe1 C10 C9 -72.8(6) . . . . ? C8 Fe1 C10 C9 -44.3(17) . . . . ? C12 Fe1 C10 C9 80.5(6) . . . . ? C7 Fe1 C10 C9 172.6(6) . . . . ? C5 Fe1 C10 C9 -114.0(5) . . . . ? C6 Fe1 C10 C9 -155.3(5) . . . . ? C9 C10 C11 C12 -0.9(10) . . . . ? Fe1 C10 C11 C12 60.1(6) . . . . ? C9 C10 C11 Fe1 -61.0(5) . . . . ? C10 Fe1 C11 C12 -119.6(9) . . . . ? C13 Fe1 C11 C12 -37.6(6) . . . . ? C9 Fe1 C11 C12 -80.3(6) . . . . ? C4 Fe1 C11 C12 -152.7(12) . . . . ? C8 Fe1 C11 C12 50.9(11) . . . . ? C7 Fe1 C11 C12 87.5(7) . . . . ? C5 Fe1 C11 C12 170.6(5) . . . . ? C6 Fe1 C11 C12 130.2(6) . . . . ? C13 Fe1 C11 C10 82.0(7) . . . . ? C9 Fe1 C11 C10 39.3(6) . . . . ? C4 Fe1 C11 C10 -33.1(17) . . . . ? C8 Fe1 C11 C10 170.4(7) . . . . ? C12 Fe1 C11 C10 119.6(9) . . . . ? C7 Fe1 C11 C10 -152.9(7) . . . . ? C5 Fe1 C11 C10 -69.8(7) . . . . ? C6 Fe1 C11 C10 -110.2(7) . . . . ? C10 C11 C12 C13 0.3(10) . . . . ? Fe1 C11 C12 C13 59.5(6) . . . . ? C10 C11 C12 Fe1 -59.1(6) . . . . ? C10 Fe1 C12 C11 37.8(7) . . . . ? C13 Fe1 C12 C11 119.3(9) . . . . ? C9 Fe1 C12 C11 82.6(7) . . . . ? C4 Fe1 C12 C11 165.5(7) . . . . ? C8 Fe1 C12 C11 -155.4(6) . . . . ? C7 Fe1 C12 C11 -111.3(7) . . . . ? C5 Fe1 C12 C11 -29.9(16) . . . . ? C6 Fe1 C12 C11 -69.7(8) . . . . ? C10 Fe1 C12 C13 -81.5(6) . . . . ? C11 Fe1 C12 C13 -119.3(9) . . . . ? C9 Fe1 C12 C13 -36.7(6) . . . . ? C4 Fe1 C12 C13 46.2(10) . . . . ? C8 Fe1 C12 C13 85.3(6) . . . . ? C7 Fe1 C12 C13 129.4(6) . . . . ? C5 Fe1 C12 C13 -149.1(12) . . . . ? C6 Fe1 C12 C13 171.1(5) . . . . ? C10 C9 C13 C12 -1.0(9) . . . . ? Fe1 C9 C13 C12 -60.1(5) . . . . ? C10 C9 C13 Fe1 59.1(5) . . . . ? C11 C12 C13 C9 0.4(9) . . . . ? Fe1 C12 C13 C9 60.1(5) . . . . ? C11 C12 C13 Fe1 -59.7(6) . . . . ? C10 Fe1 C13 C9 -38.7(6) . . . . ? C11 Fe1 C13 C9 -82.9(7) . . . . ? C4 Fe1 C13 C9 82.3(6) . . . . ? C8 Fe1 C13 C9 126.6(6) . . . . ? C12 Fe1 C13 C9 -119.7(9) . . . . ? C7 Fe1 C13 C9 167.7(5) . . . . ? C5 Fe1 C13 C9 43.7(10) . . . . ? C6 Fe1 C13 C9 -154.1(16) . . . . ? C10 Fe1 C13 C12 80.9(7) . . . . ? C11 Fe1 C13 C12 36.8(6) . . . . ? C9 Fe1 C13 C12 119.7(9) . . . . ? C4 Fe1 C13 C12 -158.0(6) . . . . ? C8 Fe1 C13 C12 -113.7(6) . . . . ? C7 Fe1 C13 C12 -72.6(7) . . . . ? C5 Fe1 C13 C12 163.4(7) . . . . ? C6 Fe1 C13 C12 -34(2) . . . . ? C21 Fe2 C14 C18 156.5(8) . . . . ? C20 Fe2 C14 C18 -163.4(5) . . . . ? C22 Fe2 C14 C18 -35.0(11) . . . . ? C19 Fe2 C14 C18 -120.5(5) . . . . ? C23 Fe2 C14 C18 -77.1(5) . . . . ? C17 Fe2 C14 C18 36.9(4) . . . . ? C16 Fe2 C14 C18 80.2(4) . . . . ? C15 Fe2 C14 C18 118.3(5) . . . . ? C21 Fe2 C14 C15 38.2(9) . . . . ? C20 Fe2 C14 C15 78.4(6) . . . . ? C22 Fe2 C14 C15 -153.3(10) . . . . ? C19 Fe2 C14 C15 121.2(5) . . . . ? C18 Fe2 C14 C15 -118.3(5) . . . . ? C23 Fe2 C14 C15 164.7(4) . . . . ? C17 Fe2 C14 C15 -81.3(4) . . . . ? C16 Fe2 C14 C15 -38.0(4) . . . . ? C21 Fe2 C14 Te2 -85.6(9) . . . . ? C20 Fe2 C14 Te2 -45.4(6) . . . . ? C22 Fe2 C14 Te2 82.9(10) . . . . ? C19 Fe2 C14 Te2 -2.6(5) . . . . ? C18 Fe2 C14 Te2 117.9(5) . . . . ? C23 Fe2 C14 Te2 40.9(5) . . . . ? C17 Fe2 C14 Te2 154.8(4) . . . . ? C16 Fe2 C14 Te2 -161.8(4) . . . . ? C15 Fe2 C14 Te2 -123.8(5) . . . . ? C3 Te2 C14 C18 140.1(5) . . . . ? Pt Te2 C14 C18 -117.6(4) . . . . ? C3 Te2 C14 C15 -42.1(5) . . . . ? Pt Te2 C14 C15 60.2(5) . . . . ? C3 Te2 C14 Fe2 50.8(4) . . . . ? Pt Te2 C14 Fe2 153.2(3) . . . . ? C18 C14 C15 C16 -1.6(7) . . . . ? Fe2 C14 C15 C16 59.0(4) . . . . ? Te2 C14 C15 C16 -179.7(4) . . . . ? C18 C14 C15 Fe2 -60.6(4) . . . . ? Te2 C14 C15 Fe2 121.4(4) . . . . ? C21 Fe2 C15 C14 -163.5(4) . . . . ? C20 Fe2 C15 C14 -120.8(5) . . . . ? C22 Fe2 C15 C14 163.3(6) . . . . ? C19 Fe2 C15 C14 -81.9(5) . . . . ? C18 Fe2 C15 C14 38.4(3) . . . . ? C23 Fe2 C15 C14 -53.2(14) . . . . ? C17 Fe2 C15 C14 82.1(4) . . . . ? C16 Fe2 C15 C14 119.0(5) . . . . ? C21 Fe2 C15 C16 77.5(5) . . . . ? C14 Fe2 C15 C16 -119.0(5) . . . . ? C20 Fe2 C15 C16 120.3(5) . . . . ? C22 Fe2 C15 C16 44.3(9) . . . . ? C19 Fe2 C15 C16 159.1(5) . . . . ? C18 Fe2 C15 C16 -80.6(4) . . . . ? C23 Fe2 C15 C16 -172.1(12) . . . . ? C17 Fe2 C15 C16 -36.8(4) . . . . ? C14 C15 C16 C17 0.5(7) . . . . ? Fe2 C15 C16 C17 58.9(5) . . . . ? C14 C15 C16 Fe2 -58.4(4) . . . . ? C21 Fe2 C16 C17 121.4(4) . . . . ? C14 Fe2 C16 C17 -82.3(4) . . . . ? C20 Fe2 C16 C17 160.9(4) . . . . ? C22 Fe2 C16 C17 80.6(5) . . . . ? C19 Fe2 C16 C17 -179.7(8) . . . . ? C18 Fe2 C16 C17 -38.0(3) . . . . ? C23 Fe2 C16 C17 55.2(9) . . . . ? C15 Fe2 C16 C17 -120.3(5) . . . . ? C21 Fe2 C16 C15 -118.3(5) . . . . ? C14 Fe2 C16 C15 38.0(4) . . . . ? C20 Fe2 C16 C15 -78.8(5) . . . . ? C22 Fe2 C16 C15 -159.1(4) . . . . ? C19 Fe2 C16 C15 -59.4(10) . . . . ? C18 Fe2 C16 C15 82.2(4) . . . . ? C23 Fe2 C16 C15 175.5(7) . . . . ? C17 Fe2 C16 C15 120.3(5) . . . . ? C15 C16 C17 C18 0.8(7) . . . . ? Fe2 C16 C17 C18 59.5(4) . . . . ? C15 C16 C17 Fe2 -58.7(5) . . . . ? C21 Fe2 C17 C16 -74.5(5) . . . . ? C14 Fe2 C17 C16 81.6(4) . . . . ? C20 Fe2 C17 C16 -47.4(10) . . . . ? C22 Fe2 C17 C16 -115.0(5) . . . . ? C19 Fe2 C17 C16 179.7(8) . . . . ? C18 Fe2 C17 C16 118.8(5) . . . . ? C23 Fe2 C17 C16 -154.8(4) . . . . ? C15 Fe2 C17 C16 37.4(4) . . . . ? C21 Fe2 C17 C18 166.7(4) . . . . ? C14 Fe2 C17 C18 -37.2(4) . . . . ? C20 Fe2 C17 C18 -166.1(8) . . . . ? C22 Fe2 C17 C18 126.3(4) . . . . ? C19 Fe2 C17 C18 60.9(9) . . . . ? C23 Fe2 C17 C18 86.5(5) . . . . ? C16 Fe2 C17 C18 -118.8(5) . . . . ? C15 Fe2 C17 C18 -81.3(4) . . . . ? C16 C17 C18 C14 -1.8(7) . . . . ? Fe2 C17 C18 C14 57.9(4) . . . . ? C16 C17 C18 Fe2 -59.7(5) . . . . ? C15 C14 C18 C17 2.1(6) . . . . ? Fe2 C14 C18 C17 -58.6(4) . . . . ? Te2 C14 C18 C17 -179.7(4) . . . . ? C15 C14 C18 Fe2 60.7(4) . . . . ? Te2 C14 C18 Fe2 -121.1(4) . . . . ? C21 Fe2 C18 C17 -33.2(11) . . . . ? C14 Fe2 C18 C17 120.5(5) . . . . ? C20 Fe2 C18 C17 164.9(10) . . . . ? C22 Fe2 C18 C17 -71.1(5) . . . . ? C19 Fe2 C18 C17 -157.0(5) . . . . ? C23 Fe2 C18 C17 -113.9(4) . . . . ? C16 Fe2 C18 C17 37.8(4) . . . . ? C15 Fe2 C18 C17 82.1(4) . . . . ? C21 Fe2 C18 C14 -153.7(9) . . . . ? C20 Fe2 C18 C14 44.4(11) . . . . ? C22 Fe2 C18 C14 168.4(4) . . . . ? C19 Fe2 C18 C14 82.4(5) . . . . ? C23 Fe2 C18 C14 125.6(4) . . . . ? C17 Fe2 C18 C14 -120.5(5) . . . . ? C16 Fe2 C18 C14 -82.8(4) . . . . ? C15 Fe2 C18 C14 -38.4(3) . . . . ? C21 Fe2 C19 C20 38.5(5) . . . . ? C14 Fe2 C19 C20 -115.8(5) . . . . ? C22 Fe2 C19 C20 82.4(6) . . . . ? C18 Fe2 C19 C20 -160.5(5) . . . . ? C23 Fe2 C19 C20 119.8(8) . . . . ? C17 Fe2 C19 C20 154.4(8) . . . . ? C16 Fe2 C19 C20 -26.2(12) . . . . ? C15 Fe2 C19 C20 -71.2(6) . . . . ? C21 Fe2 C19 C23 -81.3(6) . . . . ? C14 Fe2 C19 C23 124.4(5) . . . . ? C20 Fe2 C19 C23 -119.8(8) . . . . ? C22 Fe2 C19 C23 -37.4(5) . . . . ? C18 Fe2 C19 C23 79.7(6) . . . . ? C17 Fe2 C19 C23 34.6(11) . . . . ? C16 Fe2 C19 C23 -146.0(8) . . . . ? C15 Fe2 C19 C23 169.0(5) . . . . ? C23 C19 C20 C21 -0.4(9) . . . . ? Fe2 C19 C20 C21 -59.7(6) . . . . ? C23 C19 C20 Fe2 59.4(5) . . . . ? C21 Fe2 C20 C19 -118.4(8) . . . . ? C14 Fe2 C20 C19 85.0(6) . . . . ? C22 Fe2 C20 C19 -80.8(6) . . . . ? C18 Fe2 C20 C19 51.7(12) . . . . ? C23 Fe2 C20 C19 -37.6(5) . . . . ? C17 Fe2 C20 C19 -155.4(8) . . . . ? C16 Fe2 C20 C19 170.0(5) . . . . ? C15 Fe2 C20 C19 127.5(5) . . . . ? C14 Fe2 C20 C21 -156.6(5) . . . . ? C22 Fe2 C20 C21 37.6(6) . . . . ? C19 Fe2 C20 C21 118.4(8) . . . . ? C18 Fe2 C20 C21 170.1(8) . . . . ? C23 Fe2 C20 C21 80.8(6) . . . . ? C17 Fe2 C20 C21 -37.0(12) . . . . ? C16 Fe2 C20 C21 -71.6(6) . . . . ? C15 Fe2 C20 C21 -114.2(6) . . . . ? C19 C20 C21 C22 0.4(9) . . . . ? Fe2 C20 C21 C22 -60.4(6) . . . . ? C19 C20 C21 Fe2 60.7(6) . . . . ? C14 Fe2 C21 C22 174.9(6) . . . . ? C20 Fe2 C21 C22 119.0(9) . . . . ? C19 Fe2 C21 C22 81.8(6) . . . . ? C18 Fe2 C21 C22 -51.6(12) . . . . ? C23 Fe2 C21 C22 37.7(5) . . . . ? C17 Fe2 C21 C22 -76.1(6) . . . . ? C16 Fe2 C21 C22 -116.1(5) . . . . ? C15 Fe2 C21 C22 -157.5(5) . . . . ? C14 Fe2 C21 C20 55.9(11) . . . . ? C22 Fe2 C21 C20 -119.0(9) . . . . ? C19 Fe2 C21 C20 -37.2(6) . . . . ? C18 Fe2 C21 C20 -170.6(8) . . . . ? C23 Fe2 C21 C20 -81.3(7) . . . . ? C17 Fe2 C21 C20 164.9(6) . . . . ? C16 Fe2 C21 C20 124.9(6) . . . . ? C15 Fe2 C21 C20 83.5(7) . . . . ? C20 C21 C22 C23 -0.2(9) . . . . ? Fe2 C21 C22 C23 -60.3(5) . . . . ? C20 C21 C22 Fe2 60.1(5) . . . . ? C21 Fe2 C22 C23 118.4(8) . . . . ? C14 Fe2 C22 C23 -54.5(12) . . . . ? C20 Fe2 C22 C23 80.5(6) . . . . ? C19 Fe2 C22 C23 38.0(6) . . . . ? C18 Fe2 C22 C23 -81.7(6) . . . . ? C17 Fe2 C22 C23 -121.3(5) . . . . ? C16 Fe2 C22 C23 -162.7(5) . . . . ? C15 Fe2 C22 C23 166.2(6) . . . . ? C14 Fe2 C22 C21 -172.9(8) . . . . ? C20 Fe2 C22 C21 -37.9(6) . . . . ? C19 Fe2 C22 C21 -80.4(6) . . . . ? C18 Fe2 C22 C21 159.9(5) . . . . ? C23 Fe2 C22 C21 -118.4(8) . . . . ? C17 Fe2 C22 C21 120.3(6) . . . . ? C16 Fe2 C22 C21 78.9(6) . . . . ? C15 Fe2 C22 C21 47.8(9) . . . . ? C21 C22 C23 C19 0.0(8) . . . . ? Fe2 C22 C23 C19 -59.6(5) . . . . ? C21 C22 C23 Fe2 59.6(5) . . . . ? C20 C19 C23 C22 0.3(9) . . . . ? Fe2 C19 C23 C22 59.7(5) . . . . ? C20 C19 C23 Fe2 -59.4(5) . . . . ? C21 Fe2 C23 C22 -38.1(5) . . . . ? C14 Fe2 C23 C22 162.4(5) . . . . ? C20 Fe2 C23 C22 -82.4(6) . . . . ? C19 Fe2 C23 C22 -118.8(8) . . . . ? C18 Fe2 C23 C22 119.1(5) . . . . ? C17 Fe2 C23 C22 75.0(6) . . . . ? C16 Fe2 C23 C22 36.5(10) . . . . ? C15 Fe2 C23 C22 -155.1(11) . . . . ? C21 Fe2 C23 C19 80.7(6) . . . . ? C14 Fe2 C23 C19 -78.8(7) . . . . ? C20 Fe2 C23 C19 36.5(6) . . . . ? C22 Fe2 C23 C19 118.8(8) . . . . ? C18 Fe2 C23 C19 -122.0(6) . . . . ? C17 Fe2 C23 C19 -166.2(5) . . . . ? C16 Fe2 C23 C19 155.4(8) . . . . ? C15 Fe2 C23 C19 -36.3(15) . . . . ? ######################################################## # END of CIF ######################################################## # Attachment 'Js27(6).cif' #============================================================================ data_js27 _database_code_depnum_ccdc_archive 'CCDC 601977' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C23 H24 Fe2 Pt0.50 Se Te +, F6 P -, C2 H3 N' _chemical_formula_sum 'C25 H27 F6 Fe2 N P Pt0.50 Se Te' _chemical_formula_weight 902.25 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.9230(10) _cell_length_b 11.6980(10) _cell_length_c 11.7910(10) _cell_angle_alpha 79.260(10) _cell_angle_beta 73.240(10) _cell_angle_gamma 86.670(10) _cell_volume 1417.3(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 3844 _cell_measurement_theta_min 5.0 _cell_measurement_theta_max 30.0 _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.114 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 860 _exptl_absorpt_coefficient_mu 5.883 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.599 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1986)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur 3 CCD diffractometer' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 26853 _diffrn_reflns_av_R_equivalents 0.0326 _diffrn_reflns_av_sigmaI/netI 0.0613 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 4.05 _diffrn_reflns_theta_max 36.79 _diffrn_reflns_theta_full 36.79 _diffrn_measured_fraction_theta_max 0.738 _diffrn_measured_fraction_theta_full 0.738 _reflns_number_total 10508 _reflns_number_gt 5540 _reflns_threshold_expression I>2sigma(I) _computing_data_collection 'Oxford Diffraction software' _computing_cell_refinement 'Oxford Diffraction software' _computing_data_reduction 'Oxford Diffraction software' _computing_structure_solution 'SIR97 (Giacovazzo et al., 1999)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1997)' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10508 _refine_ls_number_parameters 342 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0763 _refine_ls_R_factor_gt 0.0500 _refine_ls_wR_factor_ref 0.1350 _refine_ls_wR_factor_gt 0.1227 _refine_ls_goodness_of_fit_ref 0.863 _refine_ls_restrained_S_all 0.863 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 4.142 _refine_diff_density_min -2.093 _refine_diff_density_rms 0.182 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt Pt 0.0000 0.0000 0.0000 0.03377(9) Uani 1 2 d S . . Te1 Te 0.19080(4) 0.03157(3) -0.18614(3) 0.03973(14) Uani 0.429(2) 1 d P . . Se2 Se 0.19080(4) 0.03157(3) -0.18614(3) 0.03973(14) Uani 0.57 1 d P . . Se1 Se -0.00803(4) -0.20596(3) -0.02941(4) 0.04242(12) Uani 0.429(2) 1 d P . . Te2 Te -0.00803(4) -0.20596(3) -0.02941(4) 0.04242(12) Uani 0.57 1 d P . . Fe1 Fe 0.28709(9) 0.28387(7) -0.41806(7) 0.0535(2) Uani 1 1 d . . . Fe2 Fe 0.25925(7) -0.38998(6) 0.00247(6) 0.03866(17) Uani 1 1 d . . . C1 C 0.1122(7) -0.0123(6) -0.3147(5) 0.0669(18) Uani 1 1 d . . . H11 H 0.1077 0.0578 -0.3721 0.080 Uiso 1 1 calc R . . H12 H 0.1707 -0.0654 -0.3581 0.080 Uiso 1 1 calc R . . C2 C -0.0187(7) -0.0673(5) -0.2688(6) 0.0582(15) Uani 1 1 d . . . H21 H -0.0751 -0.0185 -0.2177 0.070 Uiso 1 1 calc R . . H22 H -0.0513 -0.0670 -0.3372 0.070 Uiso 1 1 calc R . . C3 C -0.0264(6) -0.1874(5) -0.2005(6) 0.0540(14) Uani 1 1 d . . . H31 H 0.0399 -0.2335 -0.2459 0.065 Uiso 1 1 calc R . . H32 H -0.1080 -0.2197 -0.1952 0.065 Uiso 1 1 calc R . . C4 C 0.2020(5) 0.2033(4) -0.2493(4) 0.0444(12) Uani 1 1 d . . . C5 C 0.3060(7) 0.2710(6) -0.2508(5) 0.0608(16) Uani 1 1 d . . . H5 H 0.3783 0.2440 -0.2273 0.073 Uiso 1 1 calc R . . C6 C 0.2783(10) 0.3885(6) -0.2954(7) 0.082(2) Uani 1 1 d . . . H6 H 0.3297 0.4522 -0.3049 0.098 Uiso 1 1 calc R . . C7 C 0.1623(9) 0.3925(6) -0.3225(6) 0.082(3) Uani 1 1 d . . . H7 H 0.1239 0.4594 -0.3535 0.098 Uiso 1 1 calc R . . C8 C 0.1120(7) 0.2790(6) -0.2956(6) 0.0611(17) Uani 1 1 d . . . H8 H 0.0357 0.2573 -0.3057 0.073 Uiso 1 1 calc R . . C9 C 0.3551(13) 0.1743(8) -0.5346(8) 0.097(3) Uani 1 1 d . . . H9 H 0.3456 0.0939 -0.5142 0.116 Uiso 1 1 calc R . . C10 C 0.4515(9) 0.2343(15) -0.5295(8) 0.120(4) Uani 1 1 d . . . H10 H 0.5224 0.2016 -0.5067 0.145 Uiso 1 1 calc R . . C11 C 0.434(2) 0.3459(14) -0.5608(13) 0.185(10) Uani 1 1 d . . . H111 H 0.4877 0.4047 -0.5612 0.222 Uiso 1 1 calc R . . C12 C 0.327(2) 0.3608(18) -0.5915(10) 0.175(11) Uani 1 1 d . . . H121 H 0.2934 0.4317 -0.6193 0.210 Uiso 1 1 calc R . . C13 C 0.2721(12) 0.251(2) -0.5750(11) 0.165(8) Uani 1 1 d . . . H13 H 0.1959 0.2346 -0.5888 0.198 Uiso 1 1 calc R . . C14 C 0.1796(5) -0.2396(4) -0.0598(5) 0.0429(12) Uani 1 1 d . . . C15 C 0.2502(5) -0.2162(5) 0.0215(6) 0.0524(14) Uani 1 1 d . . . H15 H 0.2185 -0.1840 0.0907 0.063 Uiso 1 1 calc R . . C16 C 0.3775(6) -0.2531(5) -0.0279(7) 0.0660(19) Uani 1 1 d . . . H16 H 0.4440 -0.2522 0.0065 0.079 Uiso 1 1 calc R . . C17 C 0.3881(6) -0.2912(5) -0.1368(6) 0.067(2) Uani 1 1 d . . . H17 H 0.4629 -0.3167 -0.1870 0.081 Uiso 1 1 calc R . . C18 C 0.2660(6) -0.2843(5) -0.1576(5) 0.0563(16) Uani 1 1 d . . . H18 H 0.2461 -0.3050 -0.2226 0.068 Uiso 1 1 calc R . . C19 C 0.1162(6) -0.5061(5) 0.0964(6) 0.0571(16) Uani 1 1 d . . . H19 H 0.0290 -0.4934 0.1076 0.069 Uiso 1 1 calc R . . C20 C 0.1866(7) -0.4827(6) 0.1716(6) 0.0676(19) Uani 1 1 d . . . H20 H 0.1551 -0.4518 0.2417 0.081 Uiso 1 1 calc R . . C21 C 0.3146(7) -0.5151(7) 0.1208(8) 0.080(2) Uani 1 1 d . . . H211 H 0.3824 -0.5091 0.1522 0.097 Uiso 1 1 calc R . . C22 C 0.3224(8) -0.5574(6) 0.0160(8) 0.086(3) Uani 1 1 d . . . H221 H 0.3962 -0.5843 -0.0343 0.104 Uiso 1 1 calc R . . C23 C 0.2016(9) -0.5526(6) -0.0002(7) 0.078(2) Uani 1 1 d . . . H23 H 0.1800 -0.5757 -0.0633 0.094 Uiso 1 1 calc R . . P P 0.1968(2) -0.25482(16) 0.44120(16) 0.0637(5) Uani 1 1 d . . . F1 F 0.0630(6) -0.2013(6) 0.5027(6) 0.125(2) Uani 1 1 d . . . F2 F 0.1797(6) -0.1962(5) 0.3145(4) 0.1051(17) Uani 1 1 d . . . F3 F 0.2635(7) -0.1430(5) 0.4513(5) 0.1176(19) Uani 1 1 d . . . F4 F 0.2107(7) -0.3096(5) 0.5691(5) 0.127(2) Uani 1 1 d . . . F5 F 0.1282(7) -0.3660(4) 0.4328(5) 0.1149(19) Uani 1 1 d . . . F6 F 0.3272(6) -0.3040(7) 0.3796(7) 0.147(3) Uani 1 1 d . . . N N 0.3136(9) 0.1041(9) 0.0289(8) 0.111(3) Uani 1 1 d . . . C24 C 0.3581(8) 0.0654(7) 0.1012(8) 0.076(2) Uani 1 1 d . . . C25 C 0.4195(10) 0.0136(9) 0.1922(8) 0.104(3) Uani 1 1 d . . . H251 H 0.3839 -0.0620 0.2293 0.156 Uiso 1 1 calc R . . H252 H 0.4057 0.0621 0.2521 0.156 Uiso 1 1 calc R . . H253 H 0.5096 0.0062 0.1555 0.156 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt 0.03643(14) 0.02753(11) 0.03388(15) -0.00471(9) -0.00474(10) -0.00140(9) Te1 0.0466(2) 0.03107(18) 0.0338(2) -0.00193(14) -0.00131(17) -0.00233(15) Se2 0.0466(2) 0.03107(18) 0.0338(2) -0.00193(14) -0.00131(17) -0.00233(15) Se1 0.0489(2) 0.02942(16) 0.0446(2) -0.00513(14) -0.00726(17) 0.00030(14) Te2 0.0489(2) 0.02942(16) 0.0446(2) -0.00513(14) -0.00726(17) 0.00030(14) Fe1 0.0604(5) 0.0550(4) 0.0339(4) 0.0032(3) -0.0024(3) -0.0014(4) Fe2 0.0432(4) 0.0312(3) 0.0389(4) -0.0020(3) -0.0108(3) 0.0042(3) C1 0.090(5) 0.069(4) 0.038(3) -0.015(3) -0.004(3) -0.028(4) C2 0.077(4) 0.054(3) 0.049(3) -0.010(3) -0.025(3) -0.003(3) C3 0.064(4) 0.043(3) 0.064(4) -0.018(3) -0.026(3) -0.002(2) C4 0.055(3) 0.043(2) 0.029(2) -0.0074(19) -0.003(2) 0.005(2) C5 0.078(4) 0.066(4) 0.041(3) -0.005(3) -0.021(3) -0.017(3) C6 0.111(7) 0.057(4) 0.063(5) -0.011(3) 0.000(4) -0.023(4) C7 0.120(7) 0.048(3) 0.051(4) 0.000(3) 0.009(4) 0.021(4) C8 0.057(4) 0.068(4) 0.050(4) -0.001(3) -0.011(3) 0.012(3) C9 0.126(9) 0.088(6) 0.055(5) -0.018(4) 0.012(5) -0.010(6) C10 0.061(5) 0.231(15) 0.057(5) -0.035(7) 0.010(4) -0.007(7) C11 0.27(2) 0.128(11) 0.090(9) -0.027(8) 0.085(11) -0.123(14) C12 0.26(2) 0.185(16) 0.038(5) 0.013(8) -0.012(9) 0.112(16) C13 0.078(7) 0.38(3) 0.056(7) -0.088(12) -0.019(5) -0.007(13) C14 0.046(3) 0.030(2) 0.047(3) 0.0000(19) -0.011(2) 0.0042(19) C15 0.046(3) 0.054(3) 0.057(3) -0.006(3) -0.020(3) 0.015(2) C16 0.050(3) 0.043(3) 0.099(6) 0.008(3) -0.024(4) -0.006(2) C17 0.050(4) 0.054(3) 0.072(4) 0.013(3) 0.007(3) 0.013(3) C18 0.072(4) 0.047(3) 0.038(3) 0.004(2) -0.007(3) 0.014(3) C19 0.055(3) 0.045(3) 0.060(4) 0.004(3) -0.008(3) -0.002(2) C20 0.078(5) 0.071(4) 0.042(3) 0.009(3) -0.010(3) -0.002(3) C21 0.062(4) 0.078(5) 0.088(6) 0.036(4) -0.033(4) 0.005(4) C22 0.073(5) 0.045(3) 0.103(6) 0.015(3) 0.011(4) 0.028(3) C23 0.097(6) 0.046(3) 0.083(5) -0.011(3) -0.008(4) -0.019(3) P 0.0803(13) 0.0653(10) 0.0507(9) -0.0150(8) -0.0240(9) 0.0000(9) F1 0.104(4) 0.166(6) 0.114(4) -0.069(4) -0.025(3) 0.028(4) F2 0.132(5) 0.120(4) 0.068(3) 0.002(3) -0.045(3) -0.004(3) F3 0.165(6) 0.099(4) 0.103(4) -0.024(3) -0.050(4) -0.037(4) F4 0.190(7) 0.119(4) 0.088(4) 0.013(3) -0.082(4) -0.028(4) F5 0.177(6) 0.080(3) 0.106(4) -0.016(3) -0.065(4) -0.025(3) F6 0.098(4) 0.209(7) 0.153(6) -0.088(5) -0.039(4) 0.057(5) N 0.093(6) 0.139(8) 0.103(6) -0.016(5) -0.037(5) -0.004(5) C24 0.066(5) 0.079(5) 0.078(5) -0.013(4) -0.008(4) -0.018(4) C25 0.098(7) 0.129(8) 0.077(6) 0.005(5) -0.023(5) -0.022(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt Te2 2.5072(4) 2 ? Pt Se1 2.5072(4) 2 ? Pt Se1 2.5072(4) . ? Pt Se2 2.5390(5) 2 ? Pt Te1 2.5390(5) 2 ? Pt Te1 2.5390(5) . ? Te1 C4 2.006(5) . ? Te1 C1 2.095(7) . ? Se1 C14 2.005(5) . ? Se1 C3 2.054(6) . ? Fe1 C12 2.006(11) . ? Fe1 C9 2.010(9) . ? Fe1 C13 2.012(10) . ? Fe1 C11 2.012(11) . ? Fe1 C4 2.012(5) . ? Fe1 C5 2.019(6) . ? Fe1 C10 2.022(9) . ? Fe1 C8 2.034(6) . ? Fe1 C6 2.041(8) . ? Fe1 C7 2.047(7) . ? Fe2 C21 2.019(6) . ? Fe2 C14 2.025(4) . ? Fe2 C16 2.030(6) . ? Fe2 C22 2.031(6) . ? Fe2 C18 2.039(5) . ? Fe2 C17 2.040(6) . ? Fe2 C20 2.041(6) . ? Fe2 C23 2.046(7) . ? Fe2 C19 2.050(6) . ? Fe2 C15 2.080(6) . ? C1 C2 1.510(9) . ? C1 H11 0.9700 . ? C1 H12 0.9700 . ? C2 C3 1.478(8) . ? C2 H21 0.9700 . ? C2 H22 0.9700 . ? C3 H31 0.9700 . ? C3 H32 0.9700 . ? C4 C5 1.416(9) . ? C4 C8 1.441(8) . ? C5 C6 1.425(10) . ? C5 H5 0.9300 . ? C6 C7 1.390(12) . ? C6 H6 0.9300 . ? C7 C8 1.412(10) . ? C7 H7 0.9300 . ? C8 H8 0.9300 . ? C9 C10 1.320(15) . ? C9 C13 1.360(19) . ? C9 H9 0.9300 . ? C10 C11 1.308(19) . ? C10 H10 0.9300 . ? C11 C12 1.31(3) . ? C11 H111 0.9300 . ? C12 C13 1.40(2) . ? C12 H121 0.9300 . ? C13 H13 0.9300 . ? C14 C18 1.426(8) . ? C14 C15 1.462(9) . ? C15 C16 1.420(8) . ? C15 H15 0.9300 . ? C16 C17 1.408(11) . ? C16 H16 0.9300 . ? C17 C18 1.420(10) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 C20 1.400(10) . ? C19 C23 1.422(10) . ? C19 H19 0.9300 . ? C20 C21 1.413(10) . ? C20 H20 0.9300 . ? C21 C22 1.393(12) . ? C21 H211 0.9300 . ? C22 C23 1.384(12) . ? C22 H221 0.9300 . ? C23 H23 0.9300 . ? P F6 1.534(6) . ? P F4 1.571(5) . ? P F5 1.571(6) . ? P F3 1.574(6) . ? P F2 1.581(5) . ? P F1 1.583(6) . ? N C24 1.112(10) . ? C24 C25 1.448(13) . ? C25 H251 0.9600 . ? C25 H252 0.9600 . ? C25 H253 0.9600 . ? 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_3 _geom_angle_publ_flag Te2 Pt Se1 0.000(18) 2 2 ? Te2 Pt Se1 180.000(18) 2 . ? Se1 Pt Se1 180.000(18) 2 . ? Te2 Pt Se2 88.167(17) 2 2 ? Se1 Pt Se2 88.167(17) 2 2 ? Se1 Pt Se2 91.833(17) . 2 ? Te2 Pt Te1 88.167(17) 2 2 ? Se1 Pt Te1 88.167(17) 2 2 ? Se1 Pt Te1 91.833(17) . 2 ? Se2 Pt Te1 0.00(3) 2 2 ? Te2 Pt Te1 91.833(17) 2 . ? Se1 Pt Te1 91.833(17) 2 . ? Se1 Pt Te1 88.167(17) . . ? Se2 Pt Te1 180.0 2 . ? Te1 Pt Te1 180.0 2 . ? C4 Te1 C1 96.5(3) . . ? C4 Te1 Pt 106.88(14) . . ? C1 Te1 Pt 100.90(19) . . ? C14 Se1 C3 100.9(2) . . ? C14 Se1 Pt 96.84(14) . . ? C3 Se1 Pt 103.28(15) . . ? C12 Fe1 C9 66.1(6) . . ? C12 Fe1 C13 40.9(7) . . ? C9 Fe1 C13 39.5(6) . . ? C12 Fe1 C11 38.0(7) . . ? C9 Fe1 C11 65.1(5) . . ? C13 Fe1 C11 66.3(7) . . ? C12 Fe1 C4 165.2(8) . . ? C9 Fe1 C4 113.7(3) . . ? C13 Fe1 C4 129.2(6) . . ? C11 Fe1 C4 156.5(8) . . ? C12 Fe1 C5 151.4(9) . . ? C9 Fe1 C5 127.6(4) . . ? C13 Fe1 C5 165.0(8) . . ? C11 Fe1 C5 119.1(7) . . ? C4 Fe1 C5 41.1(2) . . ? C12 Fe1 C10 63.6(6) . . ? C9 Fe1 C10 38.2(4) . . ? C13 Fe1 C10 64.9(5) . . ? C11 Fe1 C10 37.8(6) . . ? C4 Fe1 C10 126.2(4) . . ? C5 Fe1 C10 109.9(4) . . ? C12 Fe1 C8 125.5(7) . . ? C9 Fe1 C8 126.9(4) . . ? C13 Fe1 C8 110.4(4) . . ? C11 Fe1 C8 158.7(8) . . ? C4 Fe1 C8 41.7(2) . . ? C5 Fe1 C8 69.9(3) . . ? C10 Fe1 C8 161.9(5) . . ? C12 Fe1 C6 117.0(7) . . ? C9 Fe1 C6 161.0(5) . . ? C13 Fe1 C6 153.8(8) . . ? C11 Fe1 C6 105.0(5) . . ? C4 Fe1 C6 68.4(3) . . ? C5 Fe1 C6 41.1(3) . . ? C10 Fe1 C6 124.2(5) . . ? C8 Fe1 C6 68.2(3) . . ? C12 Fe1 C7 106.2(5) . . ? C9 Fe1 C7 159.2(5) . . ? C13 Fe1 C7 121.9(6) . . ? C11 Fe1 C7 121.6(6) . . ? C4 Fe1 C7 68.5(2) . . ? C5 Fe1 C7 68.7(3) . . ? C10 Fe1 C7 157.3(5) . . ? C8 Fe1 C7 40.5(3) . . ? C6 Fe1 C7 39.8(3) . . ? C21 Fe2 C14 158.7(3) . . ? C21 Fe2 C16 106.2(3) . . ? C14 Fe2 C16 68.8(2) . . ? C21 Fe2 C22 40.2(4) . . ? C14 Fe2 C22 159.7(4) . . ? C16 Fe2 C22 122.5(3) . . ? C21 Fe2 C18 158.3(3) . . ? C14 Fe2 C18 41.1(2) . . ? C16 Fe2 C18 68.8(3) . . ? C22 Fe2 C18 123.4(3) . . ? C21 Fe2 C17 122.0(3) . . ? C14 Fe2 C17 68.4(2) . . ? C16 Fe2 C17 40.5(3) . . ? C22 Fe2 C17 108.2(3) . . ? C18 Fe2 C17 40.7(3) . . ? C21 Fe2 C20 40.7(3) . . ? C14 Fe2 C20 122.8(3) . . ? C16 Fe2 C20 121.1(3) . . ? C22 Fe2 C20 68.1(3) . . ? C18 Fe2 C20 160.0(3) . . ? C17 Fe2 C20 157.3(3) . . ? C21 Fe2 C23 67.2(4) . . ? C14 Fe2 C23 124.6(3) . . ? C16 Fe2 C23 159.0(3) . . ? C22 Fe2 C23 39.7(3) . . ? C18 Fe2 C23 109.4(3) . . ? C17 Fe2 C23 124.6(3) . . ? C20 Fe2 C23 67.9(3) . . ? C21 Fe2 C19 67.5(3) . . ? C14 Fe2 C19 108.7(2) . . ? C16 Fe2 C19 157.5(3) . . ? C22 Fe2 C19 67.6(3) . . ? C18 Fe2 C19 125.0(3) . . ? C17 Fe2 C19 161.3(3) . . ? C20 Fe2 C19 40.0(3) . . ? C23 Fe2 C19 40.6(3) . . ? C21 Fe2 C15 121.2(3) . . ? C14 Fe2 C15 41.7(2) . . ? C16 Fe2 C15 40.4(2) . . ? C22 Fe2 C15 157.4(4) . . ? C18 Fe2 C15 69.6(2) . . ? C17 Fe2 C15 68.3(3) . . ? C20 Fe2 C15 106.0(3) . . ? C23 Fe2 C15 160.2(3) . . ? C19 Fe2 C15 122.7(2) . . ? C2 C1 Te1 116.9(4) . . ? C2 C1 H11 108.1 . . ? Te1 C1 H11 108.1 . . ? C2 C1 H12 108.1 . . ? Te1 C1 H12 108.1 . . ? H11 C1 H12 107.3 . . ? C3 C2 C1 116.5(6) . . ? C3 C2 H21 108.2 . . ? C1 C2 H21 108.2 . . ? C3 C2 H22 108.2 . . ? C1 C2 H22 108.2 . . ? H21 C2 H22 107.3 . . ? C2 C3 Se1 116.1(4) . . ? C2 C3 H31 108.3 . . ? Se1 C3 H31 108.3 . . ? C2 C3 H32 108.3 . . ? Se1 C3 H32 108.3 . . ? H31 C3 H32 107.4 . . ? C5 C4 C8 108.6(5) . . ? C5 C4 Te1 122.4(4) . . ? C8 C4 Te1 129.0(5) . . ? C5 C4 Fe1 69.7(3) . . ? C8 C4 Fe1 69.9(3) . . ? Te1 C4 Fe1 127.5(3) . . ? C4 C5 C6 106.6(7) . . ? C4 C5 Fe1 69.2(3) . . ? C6 C5 Fe1 70.3(4) . . ? C4 C5 H5 126.7 . . ? C6 C5 H5 126.7 . . ? Fe1 C5 H5 125.4 . . ? C7 C6 C5 109.1(7) . . ? C7 C6 Fe1 70.4(4) . . ? C5 C6 Fe1 68.6(4) . . ? C7 C6 H6 125.5 . . ? C5 C6 H6 125.5 . . ? Fe1 C6 H6 127.2 . . ? C6 C7 C8 109.2(6) . . ? C6 C7 Fe1 69.9(4) . . ? C8 C7 Fe1 69.3(4) . . ? C6 C7 H7 125.4 . . ? C8 C7 H7 125.4 . . ? Fe1 C7 H7 127.0 . . ? C7 C8 C4 106.5(7) . . ? C7 C8 Fe1 70.2(4) . . ? C4 C8 Fe1 68.3(3) . . ? C7 C8 H8 126.8 . . ? C4 C8 H8 126.8 . . ? Fe1 C8 H8 126.2 . . ? C10 C9 C13 107.8(12) . . ? C10 C9 Fe1 71.4(6) . . ? C13 C9 Fe1 70.3(7) . . ? C10 C9 H9 126.1 . . ? C13 C9 H9 126.1 . . ? Fe1 C9 H9 123.8 . . ? C11 C10 C9 110.8(14) . . ? C11 C10 Fe1 70.7(7) . . ? C9 C10 Fe1 70.4(5) . . ? C11 C10 H10 124.6 . . ? C9 C10 H10 124.6 . . ? Fe1 C10 H10 125.9 . . ? C10 C11 C12 108.4(15) . . ? C10 C11 Fe1 71.5(5) . . ? C12 C11 Fe1 70.7(9) . . ? C10 C11 H111 125.8 . . ? C12 C11 H111 125.8 . . ? Fe1 C11 H111 123.6 . . ? C11 C12 C13 108.3(13) . . ? C11 C12 Fe1 71.2(7) . . ? C13 C12 Fe1 69.7(7) . . ? C11 C12 H121 125.9 . . ? C13 C12 H121 125.9 . . ? Fe1 C12 H121 124.8 . . ? C9 C13 C12 104.7(12) . . ? C9 C13 Fe1 70.2(6) . . ? C12 C13 Fe1 69.3(7) . . ? C9 C13 H13 127.6 . . ? C12 C13 H13 127.6 . . ? Fe1 C13 H13 124.5 . . ? C18 C14 C15 109.0(5) . . ? C18 C14 Se1 129.3(5) . . ? C15 C14 Se1 121.7(4) . . ? C18 C14 Fe2 70.0(3) . . ? C15 C14 Fe2 71.2(3) . . ? Se1 C14 Fe2 126.1(2) . . ? C16 C15 C14 105.3(6) . . ? C16 C15 Fe2 67.9(3) . . ? C14 C15 Fe2 67.1(3) . . ? C16 C15 H15 127.4 . . ? C14 C15 H15 127.4 . . ? Fe2 C15 H15 129.1 . . ? C17 C16 C15 109.9(6) . . ? C17 C16 Fe2 70.1(4) . . ? C15 C16 Fe2 71.7(4) . . ? C17 C16 H16 125.1 . . ? C15 C16 H16 125.1 . . ? Fe2 C16 H16 124.7 . . ? C16 C17 C18 108.9(5) . . ? C16 C17 Fe2 69.4(3) . . ? C18 C17 Fe2 69.6(3) . . ? C16 C17 H17 125.6 . . ? C18 C17 H17 125.6 . . ? Fe2 C17 H17 127.1 . . ? C17 C18 C14 106.9(6) . . ? C17 C18 Fe2 69.7(3) . . ? C14 C18 Fe2 68.9(3) . . ? C17 C18 H18 126.5 . . ? C14 C18 H18 126.5 . . ? Fe2 C18 H18 126.4 . . ? C20 C19 C23 107.9(6) . . ? C20 C19 Fe2 69.6(4) . . ? C23 C19 Fe2 69.6(4) . . ? C20 C19 H19 126.1 . . ? C23 C19 H19 126.1 . . ? Fe2 C19 H19 126.3 . . ? C19 C20 C21 107.0(7) . . ? C19 C20 Fe2 70.3(3) . . ? C21 C20 Fe2 68.8(4) . . ? C19 C20 H20 126.5 . . ? C21 C20 H20 126.5 . . ? Fe2 C20 H20 125.9 . . ? C22 C21 C20 108.8(7) . . ? C22 C21 Fe2 70.4(4) . . ? C20 C21 Fe2 70.5(3) . . ? C22 C21 H211 125.6 . . ? C20 C21 H211 125.6 . . ? Fe2 C21 H211 125.1 . . ? C23 C22 C21 108.2(7) . . ? C23 C22 Fe2 70.7(4) . . ? C21 C22 Fe2 69.4(4) . . ? C23 C22 H221 125.9 . . ? C21 C22 H221 125.9 . . ? Fe2 C22 H221 125.6 . . ? C22 C23 C19 108.0(8) . . ? C22 C23 Fe2 69.6(4) . . ? C19 C23 Fe2 69.8(4) . . ? C22 C23 H23 126.0 . . ? C19 C23 H23 126.0 . . ? Fe2 C23 H23 126.2 . . ? F6 P F4 91.3(4) . . ? F6 P F5 90.7(4) . . ? F4 P F5 92.2(3) . . ? F6 P F3 90.2(4) . . ? F4 P F3 87.4(3) . . ? F5 P F3 179.0(4) . . ? F6 P F2 90.5(4) . . ? F4 P F2 178.0(4) . . ? F5 P F2 88.7(3) . . ? F3 P F2 91.6(3) . . ? F6 P F1 178.7(5) . . ? F4 P F1 89.6(4) . . ? F5 P F1 90.2(4) . . ? F3 P F1 88.9(4) . . ? F2 P F1 88.6(3) . . ? N C24 C25 178.1(11) . . ? C24 C25 H251 109.5 . . ? C24 C25 H252 109.5 . . ? H251 C25 H252 109.5 . . ? C24 C25 H253 109.5 . . ? H251 C25 H253 109.5 . . ? H252 C25 H253 109.5 . . ? 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 Te2 Pt Te1 C4 -22.12(18) 2 . . . ? Se1 Pt Te1 C4 -22.12(18) 2 . . . ? Se1 Pt Te1 C4 157.88(18) . . . . ? Se2 Pt Te1 C4 130(88) 2 . . . ? Te1 Pt Te1 C4 130(88) 2 . . . ? Te2 Pt Te1 C1 -122.5(2) 2 . . . ? Se1 Pt Te1 C1 -122.5(2) 2 . . . ? Se1 Pt Te1 C1 57.5(2) . . . . ? Se2 Pt Te1 C1 30(88) 2 . . . ? Te1 Pt Te1 C1 30(88) 2 . . . ? Te2 Pt Se1 C14 70(100) 2 . . . ? Se1 Pt Se1 C14 70(100) 2 . . . ? Se2 Pt Se1 C14 -134.08(15) 2 . . . ? Te1 Pt Se1 C14 -134.08(15) 2 . . . ? Te1 Pt Se1 C14 45.92(15) . . . . ? Te2 Pt Se1 C3 -33(100) 2 . . . ? Se1 Pt Se1 C3 -33(100) 2 . . . ? Se2 Pt Se1 C3 122.95(19) 2 . . . ? Te1 Pt Se1 C3 122.95(19) 2 . . . ? Te1 Pt Se1 C3 -57.05(19) . . . . ? C4 Te1 C1 C2 -118.2(5) . . . . ? Pt Te1 C1 C2 -9.5(6) . . . . ? Te1 C1 C2 C3 -70.5(7) . . . . ? C1 C2 C3 Se1 73.3(7) . . . . ? C14 Se1 C3 C2 -94.4(5) . . . . ? Pt Se1 C3 C2 5.4(5) . . . . ? C1 Te1 C4 C5 -141.9(5) . . . . ? Pt Te1 C4 C5 114.5(4) . . . . ? C1 Te1 C4 C8 40.0(6) . . . . ? Pt Te1 C4 C8 -63.5(5) . . . . ? C1 Te1 C4 Fe1 -53.8(4) . . . . ? Pt Te1 C4 Fe1 -157.3(3) . . . . ? C12 Fe1 C4 C5 -153(2) . . . . ? C9 Fe1 C4 C5 120.7(6) . . . . ? C13 Fe1 C4 C5 163.9(8) . . . . ? C11 Fe1 C4 C5 38.9(12) . . . . ? C10 Fe1 C4 C5 78.5(6) . . . . ? C8 Fe1 C4 C5 -119.8(5) . . . . ? C6 Fe1 C4 C5 -38.8(4) . . . . ? C7 Fe1 C4 C5 -81.7(5) . . . . ? C12 Fe1 C4 C8 -33(2) . . . . ? C9 Fe1 C4 C8 -119.5(6) . . . . ? C13 Fe1 C4 C8 -76.3(9) . . . . ? C11 Fe1 C4 C8 158.7(11) . . . . ? C5 Fe1 C4 C8 119.8(5) . . . . ? C10 Fe1 C4 C8 -161.7(6) . . . . ? C6 Fe1 C4 C8 81.0(5) . . . . ? C7 Fe1 C4 C8 38.1(5) . . . . ? C12 Fe1 C4 Te1 91(2) . . . . ? C9 Fe1 C4 Te1 4.9(6) . . . . ? C13 Fe1 C4 Te1 48.1(9) . . . . ? C11 Fe1 C4 Te1 -76.9(12) . . . . ? C5 Fe1 C4 Te1 -115.8(5) . . . . ? C10 Fe1 C4 Te1 -37.3(7) . . . . ? C8 Fe1 C4 Te1 124.4(6) . . . . ? C6 Fe1 C4 Te1 -154.6(5) . . . . ? C7 Fe1 C4 Te1 162.5(5) . . . . ? C8 C4 C5 C6 1.3(7) . . . . ? Te1 C4 C5 C6 -177.1(4) . . . . ? Fe1 C4 C5 C6 60.6(4) . . . . ? C8 C4 C5 Fe1 -59.3(4) . . . . ? Te1 C4 C5 Fe1 122.3(4) . . . . ? C12 Fe1 C5 C4 166.2(10) . . . . ? C9 Fe1 C5 C4 -83.7(6) . . . . ? C13 Fe1 C5 C4 -55.8(17) . . . . ? C11 Fe1 C5 C4 -163.3(7) . . . . ? C10 Fe1 C5 C4 -122.8(6) . . . . ? C8 Fe1 C5 C4 38.0(3) . . . . ? C6 Fe1 C5 C4 117.5(6) . . . . ? C7 Fe1 C5 C4 81.4(4) . . . . ? C12 Fe1 C5 C6 48.7(12) . . . . ? C9 Fe1 C5 C6 158.8(6) . . . . ? C13 Fe1 C5 C6 -173.3(15) . . . . ? C11 Fe1 C5 C6 79.2(8) . . . . ? C4 Fe1 C5 C6 -117.5(6) . . . . ? C10 Fe1 C5 C6 119.7(7) . . . . ? C8 Fe1 C5 C6 -79.5(5) . . . . ? C7 Fe1 C5 C6 -36.1(5) . . . . ? C4 C5 C6 C7 -1.1(8) . . . . ? Fe1 C5 C6 C7 58.8(5) . . . . ? C4 C5 C6 Fe1 -59.9(4) . . . . ? C12 Fe1 C6 C7 83.0(9) . . . . ? C9 Fe1 C6 C7 177.6(9) . . . . ? C13 Fe1 C6 C7 55.2(11) . . . . ? C11 Fe1 C6 C7 121.8(9) . . . . ? C4 Fe1 C6 C7 -82.0(4) . . . . ? C5 Fe1 C6 C7 -120.8(6) . . . . ? C10 Fe1 C6 C7 158.1(6) . . . . ? C8 Fe1 C6 C7 -36.9(4) . . . . ? C12 Fe1 C6 C5 -156.2(8) . . . . ? C9 Fe1 C6 C5 -61.6(11) . . . . ? C13 Fe1 C6 C5 176.1(9) . . . . ? C11 Fe1 C6 C5 -117.4(9) . . . . ? C4 Fe1 C6 C5 38.9(4) . . . . ? C10 Fe1 C6 C5 -81.1(7) . . . . ? C8 Fe1 C6 C5 83.9(4) . . . . ? C7 Fe1 C6 C5 120.8(6) . . . . ? C5 C6 C7 C8 0.4(8) . . . . ? Fe1 C6 C7 C8 58.2(5) . . . . ? C5 C6 C7 Fe1 -57.8(5) . . . . ? C12 Fe1 C7 C6 -112.9(10) . . . . ? C9 Fe1 C7 C6 -177.8(8) . . . . ? C13 Fe1 C7 C6 -154.7(8) . . . . ? C11 Fe1 C7 C6 -74.6(10) . . . . ? C4 Fe1 C7 C6 81.6(4) . . . . ? C5 Fe1 C7 C6 37.3(4) . . . . ? C10 Fe1 C7 C6 -53.4(11) . . . . ? C8 Fe1 C7 C6 120.9(6) . . . . ? C12 Fe1 C7 C8 126.2(10) . . . . ? C9 Fe1 C7 C8 61.3(10) . . . . ? C13 Fe1 C7 C8 84.4(8) . . . . ? C11 Fe1 C7 C8 164.5(10) . . . . ? C4 Fe1 C7 C8 -39.2(4) . . . . ? C5 Fe1 C7 C8 -83.6(4) . . . . ? C10 Fe1 C7 C8 -174.2(9) . . . . ? C6 Fe1 C7 C8 -120.9(6) . . . . ? C6 C7 C8 C4 0.4(7) . . . . ? Fe1 C7 C8 C4 59.0(4) . . . . ? C6 C7 C8 Fe1 -58.6(5) . . . . ? C5 C4 C8 C7 -1.1(7) . . . . ? Te1 C4 C8 C7 177.2(4) . . . . ? Fe1 C4 C8 C7 -60.2(4) . . . . ? C5 C4 C8 Fe1 59.1(4) . . . . ? Te1 C4 C8 Fe1 -122.6(4) . . . . ? C12 Fe1 C8 C7 -72.1(11) . . . . ? C9 Fe1 C8 C7 -157.1(6) . . . . ? C13 Fe1 C8 C7 -115.6(9) . . . . ? C11 Fe1 C8 C7 -38.7(18) . . . . ? C4 Fe1 C8 C7 117.8(6) . . . . ? C5 Fe1 C8 C7 80.4(5) . . . . ? C10 Fe1 C8 C7 172.8(12) . . . . ? C6 Fe1 C8 C7 36.3(5) . . . . ? C12 Fe1 C8 C4 170.1(10) . . . . ? C9 Fe1 C8 C4 85.1(6) . . . . ? C13 Fe1 C8 C4 126.5(9) . . . . ? C11 Fe1 C8 C4 -156.6(16) . . . . ? C5 Fe1 C8 C4 -37.4(4) . . . . ? C10 Fe1 C8 C4 55.0(13) . . . . ? C6 Fe1 C8 C4 -81.6(4) . . . . ? C7 Fe1 C8 C4 -117.8(6) . . . . ? C12 Fe1 C9 C10 77.1(10) . . . . ? C13 Fe1 C9 C10 117.5(11) . . . . ? C11 Fe1 C9 C10 35.2(10) . . . . ? C4 Fe1 C9 C10 -119.0(7) . . . . ? C5 Fe1 C9 C10 -73.5(8) . . . . ? C8 Fe1 C9 C10 -165.5(7) . . . . ? C6 Fe1 C9 C10 -26.6(14) . . . . ? C7 Fe1 C9 C10 149.1(10) . . . . ? C12 Fe1 C9 C13 -40.4(9) . . . . ? C11 Fe1 C9 C13 -82.4(11) . . . . ? C4 Fe1 C9 C13 123.4(9) . . . . ? C5 Fe1 C9 C13 169.0(9) . . . . ? C10 Fe1 C9 C13 -117.5(11) . . . . ? C8 Fe1 C9 C13 77.0(10) . . . . ? C6 Fe1 C9 C13 -144.1(13) . . . . ? C7 Fe1 C9 C13 31.6(14) . . . . ? C13 C9 C10 C11 2.0(12) . . . . ? Fe1 C9 C10 C11 -59.3(8) . . . . ? C13 C9 C10 Fe1 61.2(7) . . . . ? C12 Fe1 C10 C11 37.4(12) . . . . ? C9 Fe1 C10 C11 121.6(14) . . . . ? C13 Fe1 C10 C11 83.0(12) . . . . ? C4 Fe1 C10 C11 -155.5(12) . . . . ? C5 Fe1 C10 C11 -112.3(12) . . . . ? C8 Fe1 C10 C11 161.9(14) . . . . ? C6 Fe1 C10 C11 -68.6(13) . . . . ? C7 Fe1 C10 C11 -30.2(17) . . . . ? C12 Fe1 C10 C9 -84.2(10) . . . . ? C13 Fe1 C10 C9 -38.6(8) . . . . ? C11 Fe1 C10 C9 -121.6(14) . . . . ? C4 Fe1 C10 C9 82.9(7) . . . . ? C5 Fe1 C10 C9 126.2(7) . . . . ? C8 Fe1 C10 C9 40.4(15) . . . . ? C6 Fe1 C10 C9 169.8(6) . . . . ? C7 Fe1 C10 C9 -151.8(10) . . . . ? C9 C10 C11 C12 -2.3(14) . . . . ? Fe1 C10 C11 C12 -61.4(10) . . . . ? C9 C10 C11 Fe1 59.1(8) . . . . ? C12 Fe1 C11 C10 -118.0(15) . . . . ? C9 Fe1 C11 C10 -35.5(9) . . . . ? C13 Fe1 C11 C10 -79.1(10) . . . . ? C4 Fe1 C11 C10 57.0(16) . . . . ? C5 Fe1 C11 C10 85.2(10) . . . . ? C8 Fe1 C11 C10 -164.7(10) . . . . ? C6 Fe1 C11 C10 127.2(10) . . . . ? C7 Fe1 C11 C10 166.8(8) . . . . ? C9 Fe1 C11 C12 82.5(12) . . . . ? C13 Fe1 C11 C12 38.9(11) . . . . ? C4 Fe1 C11 C12 175.0(10) . . . . ? C5 Fe1 C11 C12 -156.8(11) . . . . ? C10 Fe1 C11 C12 118.0(15) . . . . ? C8 Fe1 C11 C12 -47(2) . . . . ? C6 Fe1 C11 C12 -114.8(12) . . . . ? C7 Fe1 C11 C12 -75.1(13) . . . . ? C10 C11 C12 C13 1.8(16) . . . . ? Fe1 C11 C12 C13 -60.2(10) . . . . ? C10 C11 C12 Fe1 61.9(9) . . . . ? C9 Fe1 C12 C11 -79.5(10) . . . . ? C13 Fe1 C12 C11 -118.6(14) . . . . ? C4 Fe1 C12 C11 -172.1(14) . . . . ? C5 Fe1 C12 C11 46.0(17) . . . . ? C10 Fe1 C12 C11 -37.2(9) . . . . ? C8 Fe1 C12 C11 161.1(9) . . . . ? C6 Fe1 C12 C11 79.7(12) . . . . ? C7 Fe1 C12 C11 121.0(11) . . . . ? C9 Fe1 C12 C13 39.1(9) . . . . ? C11 Fe1 C12 C13 118.6(14) . . . . ? C4 Fe1 C12 C13 -54(2) . . . . ? C5 Fe1 C12 C13 164.6(9) . . . . ? C10 Fe1 C12 C13 81.4(10) . . . . ? C8 Fe1 C12 C13 -80.3(10) . . . . ? C6 Fe1 C12 C13 -161.7(9) . . . . ? C7 Fe1 C12 C13 -120.4(10) . . . . ? C10 C9 C13 C12 -0.8(12) . . . . ? Fe1 C9 C13 C12 61.1(8) . . . . ? C10 C9 C13 Fe1 -61.9(7) . . . . ? C11 C12 C13 C9 -0.6(15) . . . . ? Fe1 C12 C13 C9 -61.7(7) . . . . ? C11 C12 C13 Fe1 61.1(10) . . . . ? C12 Fe1 C13 C9 115.2(12) . . . . ? C11 Fe1 C13 C9 79.0(9) . . . . ? C4 Fe1 C13 C9 -80.2(8) . . . . ? C5 Fe1 C13 C9 -36(2) . . . . ? C10 Fe1 C13 C9 37.3(7) . . . . ? C8 Fe1 C13 C9 -123.8(7) . . . . ? C6 Fe1 C13 C9 154.4(9) . . . . ? C7 Fe1 C13 C9 -167.4(7) . . . . ? C9 Fe1 C13 C12 -115.2(12) . . . . ? C11 Fe1 C13 C12 -36.2(9) . . . . ? C4 Fe1 C13 C12 164.7(9) . . . . ? C5 Fe1 C13 C12 -150.8(16) . . . . ? C10 Fe1 C13 C12 -77.9(10) . . . . ? C8 Fe1 C13 C12 121.1(10) . . . . ? C6 Fe1 C13 C12 39.2(16) . . . . ? C7 Fe1 C13 C12 77.5(11) . . . . ? C3 Se1 C14 C18 -22.3(5) . . . . ? Pt Se1 C14 C18 -127.3(4) . . . . ? C3 Se1 C14 C15 156.0(4) . . . . ? Pt Se1 C14 C15 51.0(4) . . . . ? C3 Se1 C14 Fe2 -115.1(3) . . . . ? Pt Se1 C14 Fe2 139.9(3) . . . . ? C21 Fe2 C14 C18 161.9(7) . . . . ? C16 Fe2 C14 C18 81.7(4) . . . . ? C22 Fe2 C14 C18 -46.2(9) . . . . ? C17 Fe2 C14 C18 38.1(4) . . . . ? C20 Fe2 C14 C18 -164.1(4) . . . . ? C23 Fe2 C14 C18 -79.8(5) . . . . ? C19 Fe2 C14 C18 -122.1(4) . . . . ? C15 Fe2 C14 C18 119.3(5) . . . . ? C21 Fe2 C14 C15 42.6(9) . . . . ? C16 Fe2 C14 C15 -37.6(4) . . . . ? C22 Fe2 C14 C15 -165.5(7) . . . . ? C18 Fe2 C14 C15 -119.3(5) . . . . ? C17 Fe2 C14 C15 -81.2(4) . . . . ? C20 Fe2 C14 C15 76.6(4) . . . . ? C23 Fe2 C14 C15 160.9(4) . . . . ? C19 Fe2 C14 C15 118.5(4) . . . . ? C21 Fe2 C14 Se1 -73.5(9) . . . . ? C16 Fe2 C14 Se1 -153.6(5) . . . . ? C22 Fe2 C14 Se1 78.4(8) . . . . ? C18 Fe2 C14 Se1 124.6(6) . . . . ? C17 Fe2 C14 Se1 162.7(5) . . . . ? C20 Fe2 C14 Se1 -39.5(5) . . . . ? C23 Fe2 C14 Se1 44.8(5) . . . . ? C19 Fe2 C14 Se1 2.5(4) . . . . ? C15 Fe2 C14 Se1 -116.1(5) . . . . ? C18 C14 C15 C16 -2.6(6) . . . . ? Se1 C14 C15 C16 178.8(4) . . . . ? Fe2 C14 C15 C16 57.4(4) . . . . ? C18 C14 C15 Fe2 -60.1(3) . . . . ? Se1 C14 C15 Fe2 121.4(3) . . . . ? C21 Fe2 C15 C16 78.0(5) . . . . ? C14 Fe2 C15 C16 -118.7(5) . . . . ? C22 Fe2 C15 C16 48.3(9) . . . . ? C18 Fe2 C15 C16 -81.0(4) . . . . ? C17 Fe2 C15 C16 -37.2(4) . . . . ? C20 Fe2 C15 C16 119.6(5) . . . . ? C23 Fe2 C15 C16 -171.7(8) . . . . ? C19 Fe2 C15 C16 159.9(4) . . . . ? C21 Fe2 C15 C14 -163.3(4) . . . . ? C16 Fe2 C15 C14 118.7(5) . . . . ? C22 Fe2 C15 C14 167.0(6) . . . . ? C18 Fe2 C15 C14 37.7(3) . . . . ? C17 Fe2 C15 C14 81.5(4) . . . . ? C20 Fe2 C15 C14 -121.8(4) . . . . ? C23 Fe2 C15 C14 -53.0(10) . . . . ? C19 Fe2 C15 C14 -81.5(4) . . . . ? C14 C15 C16 C17 3.1(6) . . . . ? Fe2 C15 C16 C17 60.0(4) . . . . ? C14 C15 C16 Fe2 -56.9(4) . . . . ? C21 Fe2 C16 C17 120.6(4) . . . . ? C14 Fe2 C16 C17 -81.2(4) . . . . ? C22 Fe2 C16 C17 79.9(5) . . . . ? C18 Fe2 C16 C17 -37.0(3) . . . . ? C20 Fe2 C16 C17 162.4(4) . . . . ? C23 Fe2 C16 C17 52.2(10) . . . . ? C19 Fe2 C16 C17 -169.1(6) . . . . ? C15 Fe2 C16 C17 -120.0(5) . . . . ? C21 Fe2 C16 C15 -119.4(5) . . . . ? C14 Fe2 C16 C15 38.8(4) . . . . ? C22 Fe2 C16 C15 -160.1(4) . . . . ? C18 Fe2 C16 C15 83.0(4) . . . . ? C17 Fe2 C16 C15 120.0(5) . . . . ? C20 Fe2 C16 C15 -77.7(5) . . . . ? C23 Fe2 C16 C15 172.2(8) . . . . ? C19 Fe2 C16 C15 -49.1(8) . . . . ? C15 C16 C17 C18 -2.5(7) . . . . ? Fe2 C16 C17 C18 58.5(4) . . . . ? C15 C16 C17 Fe2 -61.0(4) . . . . ? C21 Fe2 C17 C16 -77.0(5) . . . . ? C14 Fe2 C17 C16 82.2(4) . . . . ? C22 Fe2 C17 C16 -119.1(5) . . . . ? C18 Fe2 C17 C16 120.6(5) . . . . ? C20 Fe2 C17 C16 -42.3(8) . . . . ? C23 Fe2 C17 C16 -159.9(4) . . . . ? C19 Fe2 C17 C16 166.9(7) . . . . ? C15 Fe2 C17 C16 37.2(3) . . . . ? C21 Fe2 C17 C18 162.4(5) . . . . ? C14 Fe2 C17 C18 -38.4(4) . . . . ? C16 Fe2 C17 C18 -120.6(5) . . . . ? C22 Fe2 C17 C18 120.3(5) . . . . ? C20 Fe2 C17 C18 -162.9(7) . . . . ? C23 Fe2 C17 C18 79.5(5) . . . . ? C19 Fe2 C17 C18 46.3(9) . . . . ? C15 Fe2 C17 C18 -83.4(4) . . . . ? C16 C17 C18 C14 0.7(6) . . . . ? Fe2 C17 C18 C14 59.1(3) . . . . ? C16 C17 C18 Fe2 -58.4(4) . . . . ? C15 C14 C18 C17 1.2(6) . . . . ? Se1 C14 C18 C17 179.6(4) . . . . ? Fe2 C14 C18 C17 -59.6(4) . . . . ? C15 C14 C18 Fe2 60.8(4) . . . . ? Se1 C14 C18 Fe2 -120.8(4) . . . . ? C21 Fe2 C18 C17 -43.9(11) . . . . ? C14 Fe2 C18 C17 118.4(6) . . . . ? C16 Fe2 C18 C17 36.8(4) . . . . ? C22 Fe2 C18 C17 -79.0(5) . . . . ? C20 Fe2 C18 C17 160.6(8) . . . . ? C23 Fe2 C18 C17 -120.9(5) . . . . ? C19 Fe2 C18 C17 -163.5(4) . . . . ? C15 Fe2 C18 C17 80.1(4) . . . . ? C21 Fe2 C18 C14 -162.3(8) . . . . ? C16 Fe2 C18 C14 -81.6(4) . . . . ? C22 Fe2 C18 C14 162.6(4) . . . . ? C17 Fe2 C18 C14 -118.4(6) . . . . ? C20 Fe2 C18 C14 42.2(10) . . . . ? C23 Fe2 C18 C14 120.7(4) . . . . ? C19 Fe2 C18 C14 78.1(4) . . . . ? C15 Fe2 C18 C14 -38.2(3) . . . . ? C21 Fe2 C19 C20 38.5(5) . . . . ? C14 Fe2 C19 C20 -119.1(4) . . . . ? C16 Fe2 C19 C20 -39.5(8) . . . . ? C22 Fe2 C19 C20 82.2(5) . . . . ? C18 Fe2 C19 C20 -161.9(4) . . . . ? C17 Fe2 C19 C20 163.0(7) . . . . ? C23 Fe2 C19 C20 119.2(6) . . . . ? C15 Fe2 C19 C20 -75.1(4) . . . . ? C21 Fe2 C19 C23 -80.7(5) . . . . ? C14 Fe2 C19 C23 121.7(5) . . . . ? C16 Fe2 C19 C23 -158.7(6) . . . . ? C22 Fe2 C19 C23 -37.0(5) . . . . ? C18 Fe2 C19 C23 78.9(5) . . . . ? C17 Fe2 C19 C23 43.8(9) . . . . ? C20 Fe2 C19 C23 -119.2(6) . . . . ? C15 Fe2 C19 C23 165.7(5) . . . . ? C23 C19 C20 C21 0.0(7) . . . . ? Fe2 C19 C20 C21 -59.3(4) . . . . ? C23 C19 C20 Fe2 59.3(4) . . . . ? C21 Fe2 C20 C19 -118.1(7) . . . . ? C14 Fe2 C20 C19 80.0(4) . . . . ? C16 Fe2 C20 C19 163.4(4) . . . . ? C22 Fe2 C20 C19 -80.8(5) . . . . ? C18 Fe2 C20 C19 48.3(10) . . . . ? C17 Fe2 C20 C19 -165.9(6) . . . . ? C23 Fe2 C20 C19 -37.9(4) . . . . ? C15 Fe2 C20 C19 122.3(4) . . . . ? C14 Fe2 C20 C21 -161.9(5) . . . . ? C16 Fe2 C20 C21 -78.4(6) . . . . ? C22 Fe2 C20 C21 37.3(5) . . . . ? C18 Fe2 C20 C21 166.4(8) . . . . ? C17 Fe2 C20 C21 -47.8(10) . . . . ? C23 Fe2 C20 C21 80.3(6) . . . . ? C19 Fe2 C20 C21 118.1(7) . . . . ? C15 Fe2 C20 C21 -119.6(5) . . . . ? C19 C20 C21 C22 0.1(7) . . . . ? Fe2 C20 C21 C22 -60.2(5) . . . . ? C19 C20 C21 Fe2 60.3(4) . . . . ? C14 Fe2 C21 C22 165.4(7) . . . . ? C16 Fe2 C21 C22 -121.5(5) . . . . ? C18 Fe2 C21 C22 -48.1(11) . . . . ? C17 Fe2 C21 C22 -80.3(6) . . . . ? C20 Fe2 C21 C22 119.3(7) . . . . ? C23 Fe2 C21 C22 37.3(5) . . . . ? C19 Fe2 C21 C22 81.5(5) . . . . ? C15 Fe2 C21 C22 -162.9(4) . . . . ? C14 Fe2 C21 C20 46.0(10) . . . . ? C16 Fe2 C21 C20 119.1(5) . . . . ? C22 Fe2 C21 C20 -119.3(7) . . . . ? C18 Fe2 C21 C20 -167.4(8) . . . . ? C17 Fe2 C21 C20 160.3(5) . . . . ? C23 Fe2 C21 C20 -82.1(5) . . . . ? C19 Fe2 C21 C20 -37.9(5) . . . . ? C15 Fe2 C21 C20 77.8(6) . . . . ? C20 C21 C22 C23 -0.1(8) . . . . ? Fe2 C21 C22 C23 -60.3(5) . . . . ? C20 C21 C22 Fe2 60.2(5) . . . . ? C21 Fe2 C22 C23 119.1(7) . . . . ? C14 Fe2 C22 C23 -45.6(10) . . . . ? C16 Fe2 C22 C23 -164.9(5) . . . . ? C18 Fe2 C22 C23 -80.2(5) . . . . ? C17 Fe2 C22 C23 -122.6(5) . . . . ? C20 Fe2 C22 C23 81.3(5) . . . . ? C19 Fe2 C22 C23 37.9(5) . . . . ? C15 Fe2 C22 C23 160.1(6) . . . . ? C14 Fe2 C22 C21 -164.6(6) . . . . ? C16 Fe2 C22 C21 76.1(5) . . . . ? C18 Fe2 C22 C21 160.8(4) . . . . ? C17 Fe2 C22 C21 118.3(5) . . . . ? C20 Fe2 C22 C21 -37.8(5) . . . . ? C23 Fe2 C22 C21 -119.1(7) . . . . ? C19 Fe2 C22 C21 -81.2(5) . . . . ? C15 Fe2 C22 C21 41.0(9) . . . . ? C21 C22 C23 C19 0.1(8) . . . . ? Fe2 C22 C23 C19 -59.4(4) . . . . ? C21 C22 C23 Fe2 59.5(5) . . . . ? C20 C19 C23 C22 0.0(7) . . . . ? Fe2 C19 C23 C22 59.3(5) . . . . ? C20 C19 C23 Fe2 -59.3(4) . . . . ? C21 Fe2 C23 C22 -37.8(5) . . . . ? C14 Fe2 C23 C22 162.5(5) . . . . ? C16 Fe2 C23 C22 37.9(11) . . . . ? C18 Fe2 C23 C22 119.2(5) . . . . ? C17 Fe2 C23 C22 76.4(6) . . . . ? C20 Fe2 C23 C22 -82.0(5) . . . . ? C19 Fe2 C23 C22 -119.3(7) . . . . ? C15 Fe2 C23 C22 -157.3(8) . . . . ? C21 Fe2 C23 C19 81.5(5) . . . . ? C14 Fe2 C23 C19 -78.2(5) . . . . ? C16 Fe2 C23 C19 157.2(8) . . . . ? C22 Fe2 C23 C19 119.3(7) . . . . ? C18 Fe2 C23 C19 -121.5(4) . . . . ? C17 Fe2 C23 C19 -164.3(4) . . . . ? C20 Fe2 C23 C19 37.3(4) . . . . ? C15 Fe2 C23 C19 -38.0(11) . . . . ? ######################################################## # END of CIF ########################################################