# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2003 data_global _publ_contact_author_name 'Pascal Le Floch' _journal_name_full 'New J.Chem.(Nouv.J.Chim.)' #=============================================================================== _audit_creation_date 11-27-02 # 1. SUBMISSION DETAILS _publ_contact_author 'Pascal Le Floch' _publ_contact_author_address ; Dr Pascal Le Floch Department of Chemistry Ecole Polytechnique UMR CNRS 7653 (DCPH) Ecole Polytechnique Palaiseau Cedex 91128 FRANCE ; _publ_contact_author_email LEFLOCH@POLY.POLYTECHNIQUE.FR _publ_contact_letter ; Please consider this CIF submission for publication as a new structure paper in N.J.C.. The figures, chemical structure diagram (scheme), Transfert of Copyright Agreement form and structure factors will be sent on receipt of your acknowledgement letter ; #=============================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_coden_Cambridge 0440 _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? #=============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; Cationic Bis-diphosphaferrocene Copper and Gold Complexes. ; loop_ _publ_author_name X.Sava M.Melaimi L.Ricard F.Mathey 'P.Le Floch' _publ_author_address ; Laboratoire Heteroelements et Coordination, CNRS UMR 7653, DCPH Ecole Polytechnique, F-91128 Palaiseau Cedex France ; #=============================================================================== # 4. TEXT _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep ; All structures were solved using SIR97 (Altomare et al.) and refined with SHELXL97 (Sheldrick). Figures were drawn with Platon (Spek, 1990). ; _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo, C. & Guagliardi, A. (1993) J. Appl. Cryst. 26, 343-350. Sheldrick, G.M. SHELXL97. Program for crystal structure refinement. University of G\\"ottingen, Germany, 1997. Sluis, P. v.d., Spek, A.L. (1990). Acta Cryst. A46, 194-201. Spek, A.L. (1990). Acta Cryst. A46, C-34. ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; #=============================================================================== # If more than one structure is reported, sections 5-10 should be filled in # per structure. For each data set, replace the ? in the data_? line below # by a unique identifier. #=============================================================================== data_cufe2 #compound 2 _database_code_CSD 203940 _audit_creation_method SHELXL-97 _chemical_name_systematic ; compound 2 ; _chemical_name_common 'compound 2' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C50 H82 Cl6 Cu F6 Fe2 P5' _chemical_formula_weight 1339.95 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu Cu 0.3201 1.2651 '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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 '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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P21/c ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 16.9930(5) _cell_length_b 19.0930(5) _cell_length_c 18.8270(6) _cell_angle_alpha 90.00 _cell_angle_beta 102.7730(10) _cell_angle_gamma 90.00 _cell_volume 5957.2(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150.0(10) _cell_measurement_reflns_used 251 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 20.0 _exptl_crystal_description plate _exptl_crystal_colour "'brownish red" _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.494 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2776 _exptl_absorpt_coefficient_mu 1.290 _exptl_absorpt_correction_type 'multiple scans' _exptl_absorpt_correction_T_min 0.7645 _exptl_absorpt_correction_T_max 0.8818 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150.0(10) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17371 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0583 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.54 _diffrn_reflns_theta_max 30.05 _reflns_number_total 17371 _reflns_number_gt 13221 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _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^)+(0.0476P)^2^+3.4832P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 17371 _refine_ls_number_parameters 647 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0672 _refine_ls_R_factor_gt 0.0421 _refine_ls_wR_factor_ref 0.1110 _refine_ls_wR_factor_gt 0.0998 _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_restrained_S_all 1.034 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 Cu1 Cu 0.271929(16) 0.221641(13) 0.891851(14) 0.01451(6) Uani 1 1 d . . . Fe1 Fe 0.249821(19) 0.071254(15) 0.887734(16) 0.01358(7) Uani 1 1 d . . . Fe2 Fe 0.276087(18) 0.373981(15) 0.895618(16) 0.01190(7) Uani 1 1 d . . . Cl1 Cl 0.68908(6) 0.28923(5) 1.28107(5) 0.0602(2) Uani 1 1 d . . . Cl2 Cl 0.76224(8) 0.16363(4) 1.34859(7) 0.0778(4) Uani 1 1 d . . . Cl3 Cl 0.81962(6) 0.29846(5) 1.40699(6) 0.0616(3) Uani 1 1 d . . . Cl4 Cl 0.92511(7) 0.22487(5) 1.23293(5) 0.0616(3) Uani 1 1 d . . . Cl5 Cl 0.92739(6) 0.27835(5) 1.09076(5) 0.0576(2) Uani 1 1 d . . . Cl6 Cl 0.94648(6) 0.37245(4) 1.21290(6) 0.0564(2) Uani 1 1 d . . . P1 P 0.15915(3) 0.15893(3) 0.83509(3) 0.01591(11) Uani 1 1 d . . . P2 P 0.36367(3) 0.13571(3) 0.94410(3) 0.01404(11) Uani 1 1 d . . . P3 P 0.24189(3) 0.29591(3) 0.97929(3) 0.01374(11) Uani 1 1 d . . . P4 P 0.30568(3) 0.29845(3) 0.80788(3) 0.01331(11) Uani 1 1 d . . . P5 P 0.66177(4) 0.29544(3) 1.05890(4) 0.02651(14) Uani 1 1 d . . . F1 F 0.61382(13) 0.24715(10) 0.99466(11) 0.0603(6) Uani 1 1 d . . . F2 F 0.60601(13) 0.26991(11) 1.11040(11) 0.0575(5) Uani 1 1 d . . . F3 F 0.71187(10) 0.34485(8) 1.12208(10) 0.0422(4) Uani 1 1 d . . . F4 F 0.71835(14) 0.32297(11) 1.00752(12) 0.0660(6) Uani 1 1 d . . . F5 F 0.72269(12) 0.23319(9) 1.08696(13) 0.0603(6) Uani 1 1 d . . . F6 F 0.60113(10) 0.35880(8) 1.03185(10) 0.0456(5) Uani 1 1 d . . . C1 C 0.13115(13) 0.09587(11) 0.89461(11) 0.0159(4) Uani 1 1 d . . . C2 C 0.13502(13) 0.02652(11) 0.86826(12) 0.0193(4) Uani 1 1 d . . . C3 C 0.16619(14) 0.02391(11) 0.80293(12) 0.0196(4) Uani 1 1 d . . . C4 C 0.18747(14) 0.09102(11) 0.78075(12) 0.0180(4) Uani 1 1 d . . . C5 C 0.31559(13) 0.07781(11) 0.99553(11) 0.0153(4) Uani 1 1 d . . . C6 C 0.31521(14) 0.00744(11) 0.97075(12) 0.0186(4) Uani 1 1 d . . . C7 C 0.34724(14) 0.00114(11) 0.90624(13) 0.0195(4) Uani 1 1 d . . . C8 C 0.37339(14) 0.06645(11) 0.88321(12) 0.0182(4) Uani 1 1 d . . . C9 C 0.17546(13) 0.36528(11) 0.94202(11) 0.0158(4) Uani 1 1 d . . . C10 C 0.21223(14) 0.43228(11) 0.95857(12) 0.0174(4) Uani 1 1 d . . . C11 C 0.29614(14) 0.42670(11) 0.99572(11) 0.0176(4) Uani 1 1 d . . . C12 C 0.32251(13) 0.35606(11) 1.00716(11) 0.0154(4) Uani 1 1 d . . . C13 C 0.22894(13) 0.36292(10) 0.78355(11) 0.0139(4) Uani 1 1 d . . . C14 C 0.25962(13) 0.43200(10) 0.79902(11) 0.0147(4) Uani 1 1 d . . . C15 C 0.34399(13) 0.43223(10) 0.83606(11) 0.0150(4) Uani 1 1 d . . . C16 C 0.37657(13) 0.36357(11) 0.84803(11) 0.0151(4) Uani 1 1 d . . . C17 C 0.09735(14) 0.11774(13) 0.95892(13) 0.0217(5) Uani 1 1 d . . . H17A H 0.1317 0.1551 0.9861 0.026 Uiso 1 1 calc R . . H17B H 0.0988 0.0773 0.9921 0.026 Uiso 1 1 calc R . . C18 C 0.01060(15) 0.14441(15) 0.93572(15) 0.0326(6) Uani 1 1 d . . . H18A H 0.0090 0.1850 0.9036 0.049 Uiso 1 1 calc R . . H18B H -0.0089 0.1581 0.9790 0.049 Uiso 1 1 calc R . . H18C H -0.0239 0.1072 0.9097 0.049 Uiso 1 1 calc R . . C19 C 0.10613(15) -0.03694(12) 0.90309(15) 0.0270(5) Uani 1 1 d . . . H19A H 0.1241 -0.0332 0.9567 0.032 Uiso 1 1 calc R . . H19B H 0.1311 -0.0795 0.8875 0.032 Uiso 1 1 calc R . . C20 C 0.01420(18) -0.04475(17) 0.88299(17) 0.0422(7) Uani 1 1 d . . . H20A H -0.0105 -0.0078 0.9069 0.063 Uiso 1 1 calc R . . H20B H -0.0009 -0.0907 0.8991 0.063 Uiso 1 1 calc R . . H20C H -0.0049 -0.0408 0.8301 0.063 Uiso 1 1 calc R . . C21 C 0.16990(16) -0.04158(13) 0.75945(14) 0.0286(6) Uani 1 1 d . . . H21A H 0.1833 -0.0820 0.7929 0.034 Uiso 1 1 calc R . . H21B H 0.2131 -0.0368 0.7320 0.034 Uiso 1 1 calc R . . C22 C 0.08934(18) -0.05500(13) 0.70627(14) 0.0331(6) Uani 1 1 d . . . H22A H 0.0475 -0.0639 0.7336 0.050 Uiso 1 1 calc R . . H22B H 0.0944 -0.0958 0.6760 0.050 Uiso 1 1 calc R . . H22C H 0.0745 -0.0139 0.6751 0.050 Uiso 1 1 calc R . . C23 C 0.22134(15) 0.10728(13) 0.71508(12) 0.0244(5) Uani 1 1 d . . . H23A H 0.2532 0.0667 0.7047 0.029 Uiso 1 1 calc R . . H23B H 0.2582 0.1479 0.7262 0.029 Uiso 1 1 calc R . . C24 C 0.15576(18) 0.12375(14) 0.64745(14) 0.0321(6) Uani 1 1 d . . . H24A H 0.1203 0.0830 0.6349 0.048 Uiso 1 1 calc R . . H24B H 0.1809 0.1348 0.6067 0.048 Uiso 1 1 calc R . . H24C H 0.1240 0.1640 0.6574 0.048 Uiso 1 1 calc R . . C25 C 0.28676(14) 0.10228(12) 1.06150(12) 0.0187(4) Uani 1 1 d . . . H25A H 0.2453 0.0692 1.0709 0.022 Uiso 1 1 calc R . . H25B H 0.2608 0.1487 1.0510 0.022 Uiso 1 1 calc R . . C26 C 0.35425(15) 0.10792(14) 1.13008(13) 0.0276(5) Uani 1 1 d . . . H26A H 0.3777 0.0615 1.1429 0.041 Uiso 1 1 calc R . . H26B H 0.3321 0.1261 1.1703 0.041 Uiso 1 1 calc R . . H26C H 0.3961 0.1398 1.1209 0.041 Uiso 1 1 calc R . . C27 C 0.29033(16) -0.05419(12) 1.01092(14) 0.0262(5) Uani 1 1 d . . . H27A H 0.2693 -0.0920 0.9758 0.031 Uiso 1 1 calc R . . H27B H 0.2465 -0.0398 1.0348 0.031 Uiso 1 1 calc R . . C28 C 0.36207(19) -0.08206(15) 1.06877(17) 0.0390(7) Uani 1 1 d . . . H28A H 0.4043 -0.0987 1.0449 0.058 Uiso 1 1 calc R . . H28B H 0.3440 -0.1208 1.0953 0.058 Uiso 1 1 calc R . . H28C H 0.3836 -0.0444 1.1029 0.058 Uiso 1 1 calc R . . C29 C 0.35709(16) -0.06692(12) 0.86876(15) 0.0281(5) Uani 1 1 d . . . H29A H 0.3489 -0.0586 0.8157 0.034 Uiso 1 1 calc R . . H29B H 0.3152 -0.1003 0.8765 0.034 Uiso 1 1 calc R . . C30 C 0.44080(18) -0.09941(14) 0.89717(19) 0.0418(7) Uani 1 1 d . . . H30A H 0.4825 -0.0651 0.8932 0.063 Uiso 1 1 calc R . . H30B H 0.4467 -0.1409 0.8682 0.063 Uiso 1 1 calc R . . H30C H 0.4466 -0.1129 0.9483 0.063 Uiso 1 1 calc R . . C31 C 0.41819(15) 0.07284(12) 0.82237(13) 0.0230(5) Uani 1 1 d . . . H31A H 0.4624 0.0380 0.8306 0.028 Uiso 1 1 calc R . . H31B H 0.3807 0.0609 0.7758 0.028 Uiso 1 1 calc R . . C32 C 0.45362(16) 0.14435(12) 0.81493(14) 0.0255(5) Uani 1 1 d . . . H32A H 0.4099 0.1779 0.7976 0.038 Uiso 1 1 calc R . . H32B H 0.4886 0.1420 0.7800 0.038 Uiso 1 1 calc R . . H32C H 0.4853 0.1596 0.8624 0.038 Uiso 1 1 calc R . . C33 C 0.08868(14) 0.35137(13) 0.90587(13) 0.0222(5) Uani 1 1 d . . . H33A H 0.0858 0.3095 0.8744 0.027 Uiso 1 1 calc R . . H33B H 0.0673 0.3917 0.8744 0.027 Uiso 1 1 calc R . . C34 C 0.03575(15) 0.33950(14) 0.96090(14) 0.0282(5) Uani 1 1 d . . . H34A H 0.0577 0.3006 0.9933 0.042 Uiso 1 1 calc R . . H34B H -0.0193 0.3282 0.9349 0.042 Uiso 1 1 calc R . . H34C H 0.0351 0.3821 0.9898 0.042 Uiso 1 1 calc R . . C35 C 0.16854(16) 0.50082(12) 0.94132(14) 0.0257(5) Uani 1 1 d . . . H35A H 0.1257 0.4953 0.8966 0.031 Uiso 1 1 calc R . . H35B H 0.2070 0.5365 0.9314 0.031 Uiso 1 1 calc R . . C36 C 0.13039(19) 0.52693(14) 1.00297(16) 0.0360(7) Uani 1 1 d . . . H36A H 0.0888 0.4938 1.0102 0.054 Uiso 1 1 calc R . . H36B H 0.1058 0.5730 0.9901 0.054 Uiso 1 1 calc R . . H36C H 0.1721 0.5308 1.0480 0.054 Uiso 1 1 calc R . . C37 C 0.34908(16) 0.48899(12) 1.02269(13) 0.0252(5) Uani 1 1 d . . . H37A H 0.3279 0.5307 0.9934 0.030 Uiso 1 1 calc R . . H37B H 0.4043 0.4799 1.0158 0.030 Uiso 1 1 calc R . . C38 C 0.35289(18) 0.50429(13) 1.10291(14) 0.0317(6) Uani 1 1 d . . . H38A H 0.2981 0.5114 1.1103 0.047 Uiso 1 1 calc R . . H38B H 0.3850 0.5467 1.1174 0.047 Uiso 1 1 calc R . . H38C H 0.3780 0.4647 1.1325 0.047 Uiso 1 1 calc R . . C39 C 0.40498(14) 0.33190(13) 1.04635(12) 0.0215(5) Uani 1 1 d . . . H39A H 0.4440 0.3707 1.0475 0.026 Uiso 1 1 calc R . . H39B H 0.4221 0.2925 1.0191 0.026 Uiso 1 1 calc R . . C40 C 0.40677(17) 0.30836(14) 1.12408(13) 0.0306(6) Uani 1 1 d . . . H40A H 0.3919 0.3477 1.1519 0.046 Uiso 1 1 calc R . . H40B H 0.4612 0.2923 1.1471 0.046 Uiso 1 1 calc R . . H40C H 0.3683 0.2699 1.1232 0.046 Uiso 1 1 calc R . . C41 C 0.14513(13) 0.34350(11) 0.74221(11) 0.0166(4) Uani 1 1 d . . . H41A H 0.1085 0.3838 0.7425 0.020 Uiso 1 1 calc R . . H41B H 0.1250 0.3039 0.7672 0.020 Uiso 1 1 calc R . . C42 C 0.14346(14) 0.32281(12) 0.66342(12) 0.0219(5) Uani 1 1 d . . . H42A H 0.1573 0.3636 0.6369 0.033 Uiso 1 1 calc R . . H42B H 0.0893 0.3063 0.6400 0.033 Uiso 1 1 calc R . . H42C H 0.1827 0.2853 0.6628 0.033 Uiso 1 1 calc R . . C43 C 0.21068(14) 0.49741(11) 0.77675(12) 0.0185(4) Uani 1 1 d . . . H43A H 0.2359 0.5369 0.8077 0.022 Uiso 1 1 calc R . . H43B H 0.1558 0.4905 0.7854 0.022 Uiso 1 1 calc R . . C44 C 0.20406(15) 0.51650(12) 0.69648(13) 0.0231(5) Uani 1 1 d . . . H44A H 0.2583 0.5222 0.6873 0.035 Uiso 1 1 calc R . . H44B H 0.1740 0.5604 0.6855 0.035 Uiso 1 1 calc R . . H44C H 0.1757 0.4791 0.6654 0.035 Uiso 1 1 calc R . . C45 C 0.39210(14) 0.49814(11) 0.85816(12) 0.0196(4) Uani 1 1 d . . . H45A H 0.4378 0.4872 0.8993 0.024 Uiso 1 1 calc R . . H45B H 0.3574 0.5329 0.8755 0.024 Uiso 1 1 calc R . . C46 C 0.42510(16) 0.53064(13) 0.79654(14) 0.0276(5) Uani 1 1 d . . . H46A H 0.4583 0.4961 0.7781 0.041 Uiso 1 1 calc R . . H46B H 0.4580 0.5716 0.8149 0.041 Uiso 1 1 calc R . . H46C H 0.3801 0.5450 0.7571 0.041 Uiso 1 1 calc R . . C47 C 0.46312(13) 0.34492(12) 0.88093(12) 0.0195(4) Uani 1 1 d . . . H47A H 0.4648 0.3009 0.9090 0.023 Uiso 1 1 calc R . . H47B H 0.4878 0.3823 0.9151 0.023 Uiso 1 1 calc R . . C48 C 0.51192(15) 0.33583(13) 0.82241(14) 0.0254(5) Uani 1 1 d . . . H48A H 0.4888 0.2976 0.7896 0.038 Uiso 1 1 calc R . . H48B H 0.5680 0.3247 0.8456 0.038 Uiso 1 1 calc R . . H48C H 0.5102 0.3794 0.7945 0.038 Uiso 1 1 calc R . . C49 C 0.73502(18) 0.24977(13) 1.36363(16) 0.0359(6) Uani 1 1 d . . . H49 H 0.6955 0.2488 1.3958 0.043 Uiso 1 1 calc R . . C50 C 0.89872(17) 0.29579(14) 1.17245(16) 0.0345(6) Uani 1 1 d . . . H50 H 0.8389 0.3026 1.1623 0.041 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 Cu1 0.01788(14) 0.01376(12) 0.01257(13) -0.00024(9) 0.00483(10) -0.00065(10) Fe1 0.01493(15) 0.01449(13) 0.01238(14) -0.00153(10) 0.00529(11) -0.00145(12) Fe2 0.01326(15) 0.01358(13) 0.00984(14) 0.00015(10) 0.00465(11) 0.00039(11) Cl1 0.0688(6) 0.0698(6) 0.0382(5) 0.0063(4) 0.0035(4) -0.0011(5) Cl2 0.1123(9) 0.0322(4) 0.1120(9) 0.0004(5) 0.0742(8) 0.0108(5) Cl3 0.0440(5) 0.0640(5) 0.0697(6) 0.0144(5) -0.0029(4) -0.0172(4) Cl4 0.0738(7) 0.0521(5) 0.0592(6) 0.0257(4) 0.0156(5) 0.0000(5) Cl5 0.0550(5) 0.0830(6) 0.0384(4) 0.0029(4) 0.0179(4) 0.0124(5) Cl6 0.0531(5) 0.0394(4) 0.0728(6) -0.0029(4) 0.0052(5) 0.0098(4) P1 0.0165(3) 0.0186(2) 0.0126(3) -0.00087(19) 0.0033(2) -0.0013(2) P2 0.0152(3) 0.0156(2) 0.0120(2) -0.00060(19) 0.0044(2) -0.0005(2) P3 0.0164(3) 0.0144(2) 0.0113(2) 0.00001(18) 0.0049(2) -0.0001(2) P4 0.0146(3) 0.0145(2) 0.0116(2) 0.00042(18) 0.0046(2) 0.0011(2) P5 0.0303(4) 0.0203(3) 0.0281(3) -0.0017(2) 0.0047(3) -0.0021(3) F1 0.0803(15) 0.0395(10) 0.0510(12) -0.0174(9) -0.0074(11) -0.0098(10) F2 0.0548(12) 0.0669(12) 0.0569(13) 0.0106(10) 0.0253(10) -0.0144(10) F3 0.0372(9) 0.0325(8) 0.0484(11) -0.0095(7) -0.0087(8) 0.0008(7) F4 0.0808(16) 0.0659(13) 0.0655(14) -0.0021(11) 0.0467(12) -0.0116(12) F5 0.0535(12) 0.0272(9) 0.0912(16) -0.0023(9) -0.0031(11) 0.0120(9) F6 0.0388(10) 0.0295(8) 0.0573(12) 0.0025(8) -0.0133(8) 0.0008(7) C1 0.0124(10) 0.0218(10) 0.0135(10) 0.0001(8) 0.0030(8) -0.0018(8) C2 0.0158(11) 0.0224(10) 0.0195(11) -0.0016(8) 0.0034(9) -0.0060(9) C3 0.0207(11) 0.0208(10) 0.0174(11) -0.0046(8) 0.0042(9) -0.0049(9) C4 0.0180(11) 0.0232(10) 0.0124(10) -0.0039(8) 0.0026(8) -0.0034(9) C5 0.0154(10) 0.0182(9) 0.0122(10) 0.0031(7) 0.0029(8) 0.0022(8) C6 0.0184(11) 0.0168(9) 0.0214(11) 0.0029(8) 0.0063(9) 0.0015(9) C7 0.0194(11) 0.0170(10) 0.0237(12) -0.0024(8) 0.0081(9) 0.0022(9) C8 0.0181(11) 0.0203(10) 0.0183(11) -0.0036(8) 0.0088(9) -0.0008(9) C9 0.0170(10) 0.0202(10) 0.0123(10) 0.0006(8) 0.0074(8) 0.0027(8) C10 0.0228(11) 0.0176(9) 0.0144(10) 0.0006(8) 0.0097(9) 0.0023(9) C11 0.0247(12) 0.0174(9) 0.0124(10) -0.0035(7) 0.0079(9) -0.0030(9) C12 0.0170(10) 0.0199(10) 0.0106(9) 0.0004(7) 0.0059(8) -0.0005(8) C13 0.0157(10) 0.0177(9) 0.0091(9) 0.0022(7) 0.0045(8) 0.0016(8) C14 0.0184(11) 0.0164(9) 0.0106(9) 0.0014(7) 0.0060(8) 0.0002(8) C15 0.0175(10) 0.0167(9) 0.0126(10) -0.0011(7) 0.0073(8) -0.0033(8) C16 0.0145(10) 0.0188(9) 0.0133(10) 0.0001(8) 0.0059(8) 0.0006(8) C17 0.0170(11) 0.0320(12) 0.0183(11) -0.0006(9) 0.0083(9) -0.0003(10) C18 0.0206(13) 0.0485(16) 0.0309(14) -0.0057(12) 0.0102(11) 0.0037(12) C19 0.0250(13) 0.0226(11) 0.0347(14) 0.0024(10) 0.0093(11) -0.0092(10) C20 0.0321(16) 0.0523(17) 0.0412(17) 0.0045(14) 0.0058(13) -0.0245(14) C21 0.0337(14) 0.0245(11) 0.0296(13) -0.0131(10) 0.0111(11) -0.0066(11) C22 0.0434(17) 0.0278(12) 0.0246(13) -0.0083(10) -0.0001(12) -0.0078(12) C23 0.0283(13) 0.0315(12) 0.0152(11) -0.0009(9) 0.0090(10) -0.0020(10) C24 0.0426(16) 0.0357(14) 0.0169(12) 0.0041(10) 0.0045(11) -0.0061(12) C25 0.0198(11) 0.0246(11) 0.0134(10) 0.0023(8) 0.0070(9) 0.0013(9) C26 0.0226(12) 0.0444(14) 0.0151(11) 0.0018(10) 0.0027(9) 0.0055(11) C27 0.0283(13) 0.0190(10) 0.0311(13) 0.0075(9) 0.0064(11) -0.0013(10) C28 0.0411(17) 0.0323(14) 0.0411(17) 0.0164(12) 0.0038(13) 0.0054(13) C29 0.0290(14) 0.0181(10) 0.0410(15) -0.0083(10) 0.0160(12) 0.0004(10) C30 0.0338(16) 0.0273(13) 0.070(2) -0.0046(13) 0.0225(15) 0.0084(12) C31 0.0217(12) 0.0293(12) 0.0208(12) -0.0049(9) 0.0107(9) -0.0007(10) C32 0.0282(13) 0.0297(12) 0.0218(12) 0.0030(9) 0.0123(10) 0.0011(10) C33 0.0165(11) 0.0328(12) 0.0181(11) 0.0015(9) 0.0055(9) 0.0015(10) C34 0.0195(12) 0.0418(14) 0.0259(13) -0.0008(11) 0.0107(10) -0.0028(11) C35 0.0331(14) 0.0205(10) 0.0281(13) 0.0041(9) 0.0167(11) 0.0100(10) C36 0.0496(18) 0.0300(13) 0.0352(15) 0.0001(11) 0.0235(13) 0.0177(13) C37 0.0357(14) 0.0218(11) 0.0200(12) -0.0061(9) 0.0102(10) -0.0105(10) C38 0.0432(16) 0.0301(12) 0.0235(13) -0.0120(10) 0.0113(12) -0.0139(12) C39 0.0171(11) 0.0315(12) 0.0151(11) -0.0011(9) 0.0020(9) -0.0006(10) C40 0.0305(14) 0.0418(14) 0.0178(12) 0.0051(10) 0.0017(10) 0.0068(12) C41 0.0147(10) 0.0207(10) 0.0138(10) 0.0024(8) 0.0017(8) -0.0002(8) C42 0.0220(12) 0.0252(11) 0.0174(11) -0.0025(9) 0.0020(9) -0.0024(10) C43 0.0227(12) 0.0161(9) 0.0178(11) 0.0032(8) 0.0071(9) 0.0046(9) C44 0.0286(13) 0.0225(11) 0.0193(11) 0.0082(9) 0.0078(10) 0.0063(10) C45 0.0234(12) 0.0178(10) 0.0188(11) 0.0001(8) 0.0073(9) -0.0051(9) C46 0.0302(14) 0.0295(12) 0.0246(13) 0.0037(10) 0.0093(11) -0.0112(11) C47 0.0143(10) 0.0247(11) 0.0192(11) -0.0007(8) 0.0028(9) 0.0024(9) C48 0.0181(11) 0.0306(12) 0.0295(13) -0.0040(10) 0.0099(10) 0.0001(10) C49 0.0401(17) 0.0274(13) 0.0438(17) 0.0010(12) 0.0171(14) -0.0011(12) C50 0.0254(14) 0.0419(15) 0.0368(16) 0.0061(12) 0.0079(12) 0.0087(12) _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 Cu1 P1 2.3114(6) . ? Cu1 P3 2.3137(6) . ? Cu1 P4 2.3194(6) . ? Cu1 P2 2.3263(6) . ? Cu1 Fe1 2.8946(4) . ? Cu1 Fe2 2.9100(4) . ? Fe1 C2 2.086(2) . ? Fe1 C4 2.093(2) . ? Fe1 C5 2.093(2) . ? Fe1 C3 2.093(2) . ? Fe1 C6 2.096(2) . ? Fe1 C7 2.097(2) . ? Fe1 C1 2.102(2) . ? Fe1 C8 2.122(2) . ? Fe1 P2 2.3400(6) . ? Fe1 P1 2.3416(6) . ? Fe2 C9 2.092(2) . ? Fe2 C14 2.095(2) . ? Fe2 C10 2.095(2) . ? Fe2 C13 2.095(2) . ? Fe2 C11 2.097(2) . ? Fe2 C15 2.097(2) . ? Fe2 C12 2.102(2) . ? Fe2 C16 2.106(2) . ? Fe2 P4 2.3299(6) . ? Fe2 P3 2.3336(6) . ? Cl1 C49 1.748(3) . ? Cl2 C49 1.748(3) . ? Cl3 C49 1.755(3) . ? Cl4 C50 1.762(3) . ? Cl5 C50 1.745(3) . ? Cl6 C50 1.763(3) . ? P1 C1 1.780(2) . ? P1 C4 1.782(2) . ? P2 C8 1.782(2) . ? P2 C5 1.782(2) . ? P3 C12 1.776(2) . ? P3 C9 1.781(2) . ? P4 C13 1.778(2) . ? P4 C16 1.779(2) . ? P5 F2 1.575(2) . ? P5 F5 1.5881(19) . ? P5 F1 1.5940(19) . ? P5 F4 1.596(2) . ? P5 F6 1.5975(17) . ? P5 F3 1.6068(17) . ? C1 C2 1.421(3) . ? C1 C17 1.509(3) . ? C2 C3 1.444(3) . ? C2 C19 1.510(3) . ? C3 C4 1.419(3) . ? C3 C21 1.503(3) . ? C4 C23 1.507(3) . ? C5 C6 1.422(3) . ? C5 C25 1.507(3) . ? C6 C7 1.442(3) . ? C6 C27 1.509(3) . ? C7 C8 1.423(3) . ? C7 C29 1.506(3) . ? C8 C31 1.514(3) . ? C9 C10 1.427(3) . ? C9 C33 1.505(3) . ? C10 C11 1.447(3) . ? C10 C35 1.504(3) . ? C11 C12 1.423(3) . ? C11 C37 1.510(3) . ? C12 C39 1.505(3) . ? C13 C14 1.425(3) . ? C13 C41 1.510(3) . ? C14 C15 1.449(3) . ? C14 C43 1.508(3) . ? C15 C16 1.421(3) . ? C15 C45 1.508(3) . ? C16 C47 1.507(3) . ? C17 C18 1.529(3) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 C20 1.531(4) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 C22 1.528(4) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C23 C24 1.528(4) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C26 1.529(3) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C28 1.539(4) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 C30 1.536(4) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.511(3) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 C34 1.532(3) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 C36 1.533(3) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 C38 1.526(3) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 C40 1.525(3) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 C42 1.529(3) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 C44 1.534(3) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C46 1.527(3) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 C48 1.528(3) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49 1.0000 . ? C50 H50 1.0000 . ? 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 P1 Cu1 P3 110.83(2) . . ? P1 Cu1 P4 108.49(2) . . ? P3 Cu1 P4 102.95(2) . . ? P1 Cu1 P2 103.87(2) . . ? P3 Cu1 P2 111.35(2) . . ? P4 Cu1 P2 119.38(2) . . ? P1 Cu1 Fe1 52.000(16) . . ? P3 Cu1 Fe1 125.400(17) . . ? P4 Cu1 Fe1 131.233(17) . . ? P2 Cu1 Fe1 51.875(16) . . ? P1 Cu1 Fe2 122.835(18) . . ? P3 Cu1 Fe2 51.539(15) . . ? P4 Cu1 Fe2 51.413(15) . . ? P2 Cu1 Fe2 133.175(18) . . ? Fe1 Cu1 Fe2 173.966(13) . . ? C2 Fe1 C4 69.51(9) . . ? C2 Fe1 C5 118.22(9) . . ? C4 Fe1 C5 166.12(8) . . ? C2 Fe1 C3 40.41(9) . . ? C4 Fe1 C3 39.63(8) . . ? C5 Fe1 C3 153.16(8) . . ? C2 Fe1 C6 102.35(9) . . ? C4 Fe1 C6 153.47(9) . . ? C5 Fe1 C6 39.68(8) . . ? C3 Fe1 C6 118.44(9) . . ? C2 Fe1 C7 116.16(9) . . ? C4 Fe1 C7 119.22(9) . . ? C5 Fe1 C7 69.17(8) . . ? C3 Fe1 C7 103.23(9) . . ? C6 Fe1 C7 40.21(9) . . ? C2 Fe1 C1 39.65(8) . . ? C4 Fe1 C1 74.37(9) . . ? C5 Fe1 C1 103.93(8) . . ? C3 Fe1 C1 69.20(9) . . ? C6 Fe1 C1 116.20(8) . . ? C7 Fe1 C1 149.89(9) . . ? C2 Fe1 C8 150.48(9) . . ? C4 Fe1 C8 105.31(9) . . ? C5 Fe1 C8 73.77(9) . . ? C3 Fe1 C8 117.49(9) . . ? C6 Fe1 C8 68.83(9) . . ? C7 Fe1 C8 39.42(8) . . ? C1 Fe1 C8 169.48(8) . . ? C2 Fe1 P2 160.41(7) . . ? C4 Fe1 P2 122.25(6) . . ? C5 Fe1 P2 47.01(6) . . ? C3 Fe1 P2 157.93(7) . . ? C6 Fe1 P2 73.67(6) . . ? C7 Fe1 P2 73.58(6) . . ? C1 Fe1 P2 124.24(6) . . ? C8 Fe1 P2 46.75(6) . . ? C2 Fe1 P1 73.51(6) . . ? C4 Fe1 P1 46.99(6) . . ? C5 Fe1 P1 121.87(6) . . ? C3 Fe1 P1 73.36(6) . . ? C6 Fe1 P1 157.19(6) . . ? C7 Fe1 P1 161.43(7) . . ? C1 Fe1 P1 46.83(6) . . ? C8 Fe1 P1 125.32(6) . . ? P2 Fe1 P1 102.51(2) . . ? C2 Fe1 Cu1 121.44(6) . . ? C4 Fe1 Cu1 83.22(6) . . ? C5 Fe1 Cu1 82.90(6) . . ? C3 Fe1 Cu1 120.73(6) . . ? C6 Fe1 Cu1 120.82(6) . . ? C7 Fe1 Cu1 122.39(6) . . ? C1 Fe1 Cu1 84.10(6) . . ? C8 Fe1 Cu1 85.42(6) . . ? P2 Fe1 Cu1 51.447(15) . . ? P1 Fe1 Cu1 51.065(16) . . ? C9 Fe2 C14 116.10(8) . . ? C9 Fe2 C10 39.87(8) . . ? C14 Fe2 C10 102.92(8) . . ? C9 Fe2 C13 104.28(8) . . ? C14 Fe2 C13 39.75(8) . . ? C10 Fe2 C13 119.51(8) . . ? C9 Fe2 C11 69.40(9) . . ? C14 Fe2 C11 119.37(8) . . ? C10 Fe2 C11 40.38(9) . . ? C13 Fe2 C11 154.60(8) . . ? C9 Fe2 C15 149.62(8) . . ? C14 Fe2 C15 40.45(8) . . ? C10 Fe2 C15 115.83(8) . . ? C13 Fe2 C15 69.40(8) . . ? C11 Fe2 C15 103.10(8) . . ? C9 Fe2 C12 74.38(8) . . ? C14 Fe2 C12 154.45(8) . . ? C10 Fe2 C12 69.41(8) . . ? C13 Fe2 C12 164.84(8) . . ? C11 Fe2 C12 39.61(8) . . ? C15 Fe2 C12 119.42(8) . . ? C9 Fe2 C16 170.02(8) . . ? C14 Fe2 C16 69.25(8) . . ? C10 Fe2 C16 149.42(8) . . ? C13 Fe2 C16 74.19(8) . . ? C11 Fe2 C16 116.22(9) . . ? C15 Fe2 C16 39.54(8) . . ? C12 Fe2 C16 104.43(8) . . ? C9 Fe2 P4 124.85(6) . . ? C14 Fe2 P4 73.75(6) . . ? C10 Fe2 P4 161.77(7) . . ? C13 Fe2 P4 47.01(6) . . ? C11 Fe2 P4 156.44(7) . . ? C15 Fe2 P4 73.66(6) . . ? C12 Fe2 P4 121.03(6) . . ? C16 Fe2 P4 46.96(6) . . ? C9 Fe2 P3 47.06(6) . . ? C14 Fe2 P3 156.70(6) . . ? C10 Fe2 P3 73.74(6) . . ? C13 Fe2 P3 121.23(6) . . ? C11 Fe2 P3 73.45(6) . . ? C15 Fe2 P3 161.49(6) . . ? C12 Fe2 P3 46.84(6) . . ? C16 Fe2 P3 124.98(6) . . ? P4 Fe2 P3 102.02(2) . . ? C9 Fe2 Cu1 85.02(6) . . ? C14 Fe2 Cu1 120.64(6) . . ? C10 Fe2 Cu1 122.14(6) . . ? C13 Fe2 Cu1 82.70(5) . . ? C11 Fe2 Cu1 120.00(6) . . ? C15 Fe2 Cu1 122.03(6) . . ? C12 Fe2 Cu1 82.14(6) . . ? C16 Fe2 Cu1 85.00(6) . . ? P4 Fe2 Cu1 51.091(15) . . ? P3 Fe2 Cu1 50.928(15) . . ? C1 P1 C4 90.75(10) . . ? C1 P1 Cu1 111.66(7) . . ? C4 P1 Cu1 109.92(8) . . ? C1 P1 Fe1 59.50(7) . . ? C4 P1 Fe1 59.14(7) . . ? Cu1 P1 Fe1 76.94(2) . . ? C8 P2 C5 90.46(10) . . ? C8 P2 Cu1 113.59(8) . . ? C5 P2 Cu1 108.80(7) . . ? C8 P2 Fe1 60.19(7) . . ? C5 P2 Fe1 59.19(7) . . ? Cu1 P2 Fe1 76.68(2) . . ? C12 P3 C9 90.91(10) . . ? C12 P3 Cu1 109.23(7) . . ? C9 P3 Cu1 113.32(7) . . ? C12 P3 Fe2 59.69(7) . . ? C9 P3 Fe2 59.31(7) . . ? Cu1 P3 Fe2 77.533(19) . . ? C13 P4 C16 90.84(10) . . ? C13 P4 Cu1 109.61(7) . . ? C16 P4 Cu1 113.48(7) . . ? C13 P4 Fe2 59.55(7) . . ? C16 P4 Fe2 59.88(7) . . ? Cu1 P4 Fe2 77.496(19) . . ? F2 P5 F5 90.01(12) . . ? F2 P5 F1 90.68(12) . . ? F5 P5 F1 90.33(11) . . ? F2 P5 F4 178.75(12) . . ? F5 P5 F4 90.70(12) . . ? F1 P5 F4 90.34(12) . . ? F2 P5 F6 89.84(11) . . ? F5 P5 F6 179.05(12) . . ? F1 P5 F6 90.61(10) . . ? F4 P5 F6 89.43(12) . . ? F2 P5 F3 91.05(11) . . ? F5 P5 F3 89.62(10) . . ? F1 P5 F3 178.26(12) . . ? F4 P5 F3 87.92(12) . . ? F6 P5 F3 89.44(9) . . ? C2 C1 C17 126.38(19) . . ? C2 C1 P1 111.79(15) . . ? C17 C1 P1 121.34(16) . . ? C2 C1 Fe1 69.57(12) . . ? C17 C1 Fe1 130.67(15) . . ? P1 C1 Fe1 73.67(8) . . ? C1 C2 C3 112.56(19) . . ? C1 C2 C19 123.5(2) . . ? C3 C2 C19 123.9(2) . . ? C1 C2 Fe1 70.78(12) . . ? C3 C2 Fe1 70.06(12) . . ? C19 C2 Fe1 129.29(17) . . ? C4 C3 C2 112.64(19) . . ? C4 C3 C21 123.1(2) . . ? C2 C3 C21 124.1(2) . . ? C4 C3 Fe1 70.15(12) . . ? C2 C3 Fe1 69.54(12) . . ? C21 C3 Fe1 132.17(18) . . ? C3 C4 C23 126.6(2) . . ? C3 C4 P1 111.66(16) . . ? C23 C4 P1 121.44(16) . . ? C3 C4 Fe1 70.22(13) . . ? C23 C4 Fe1 128.53(17) . . ? P1 C4 Fe1 73.87(8) . . ? C6 C5 C25 125.79(19) . . ? C6 C5 P2 112.16(15) . . ? C25 C5 P2 121.81(15) . . ? C6 C5 Fe1 70.28(12) . . ? C25 C5 Fe1 128.07(15) . . ? P2 C5 Fe1 73.80(8) . . ? C5 C6 C7 112.34(18) . . ? C5 C6 C27 123.6(2) . . ? C7 C6 C27 123.9(2) . . ? C5 C6 Fe1 70.04(12) . . ? C7 C6 Fe1 69.94(13) . . ? C27 C6 Fe1 131.76(17) . . ? C8 C7 C6 112.65(18) . . ? C8 C7 C29 122.6(2) . . ? C6 C7 C29 124.7(2) . . ? C8 C7 Fe1 71.24(13) . . ? C6 C7 Fe1 69.85(12) . . ? C29 C7 Fe1 129.68(18) . . ? C7 C8 C31 122.97(19) . . ? C7 C8 P2 112.00(16) . . ? C31 C8 P2 124.10(16) . . ? C7 C8 Fe1 69.34(13) . . ? C31 C8 Fe1 133.98(17) . . ? P2 C8 Fe1 73.07(8) . . ? C10 C9 C33 126.5(2) . . ? C10 C9 P3 111.83(16) . . ? C33 C9 P3 121.28(16) . . ? C10 C9 Fe2 70.20(12) . . ? C33 C9 Fe2 129.41(15) . . ? P3 C9 Fe2 73.63(8) . . ? C9 C10 C11 112.12(18) . . ? C9 C10 C35 124.1(2) . . ? C11 C10 C35 123.7(2) . . ? C9 C10 Fe2 69.94(12) . . ? C11 C10 Fe2 69.88(12) . . ? C35 C10 Fe2 129.25(15) . . ? C12 C11 C10 112.76(19) . . ? C12 C11 C37 123.5(2) . . ? C10 C11 C37 123.7(2) . . ? C12 C11 Fe2 70.37(12) . . ? C10 C11 Fe2 69.75(12) . . ? C37 C11 Fe2 130.29(15) . . ? C11 C12 C39 126.4(2) . . ? C11 C12 P3 111.82(16) . . ? C39 C12 P3 121.39(16) . . ? C11 C12 Fe2 70.02(12) . . ? C39 C12 Fe2 130.03(15) . . ? P3 C12 Fe2 73.47(8) . . ? C14 C13 C41 126.40(19) . . ? C14 C13 P4 111.96(16) . . ? C41 C13 P4 121.13(15) . . ? C14 C13 Fe2 70.10(12) . . ? C41 C13 Fe2 130.59(14) . . ? P4 C13 Fe2 73.44(8) . . ? C13 C14 C15 112.31(18) . . ? C13 C14 C43 123.8(2) . . ? C15 C14 C43 123.89(18) . . ? C13 C14 Fe2 70.15(11) . . ? C15 C14 Fe2 69.87(11) . . ? C43 C14 Fe2 129.73(14) . . ? C16 C15 C14 112.50(18) . . ? C16 C15 C45 123.9(2) . . ? C14 C15 C45 123.62(18) . . ? C16 C15 Fe2 70.56(12) . . ? C14 C15 Fe2 69.69(11) . . ? C45 C15 Fe2 128.59(15) . . ? C15 C16 C47 126.41(19) . . ? C15 C16 P4 111.95(16) . . ? C47 C16 P4 121.13(15) . . ? C15 C16 Fe2 69.91(12) . . ? C47 C16 Fe2 131.07(15) . . ? P4 C16 Fe2 73.15(8) . . ? C1 C17 C18 112.1(2) . . ? C1 C17 H17A 109.2 . . ? C18 C17 H17A 109.2 . . ? C1 C17 H17B 109.2 . . ? C18 C17 H17B 109.2 . . ? H17A C17 H17B 107.9 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C2 C19 C20 112.5(2) . . ? C2 C19 H19A 109.1 . . ? C20 C19 H19A 109.1 . . ? C2 C19 H19B 109.1 . . ? C20 C19 H19B 109.1 . . ? H19A C19 H19B 107.8 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C3 C21 C22 110.9(2) . . ? C3 C21 H21A 109.5 . . ? C22 C21 H21A 109.5 . . ? C3 C21 H21B 109.5 . . ? C22 C21 H21B 109.5 . . ? H21A C21 H21B 108.0 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C4 C23 C24 112.7(2) . . ? C4 C23 H23A 109.1 . . ? C24 C23 H23A 109.1 . . ? C4 C23 H23B 109.1 . . ? C24 C23 H23B 109.1 . . ? H23A C23 H23B 107.8 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C5 C25 C26 113.45(19) . . ? C5 C25 H25A 108.9 . . ? C26 C25 H25A 108.9 . . ? C5 C25 H25B 108.9 . . ? C26 C25 H25B 108.9 . . ? H25A C25 H25B 107.7 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C6 C27 C28 111.0(2) . . ? C6 C27 H27A 109.4 . . ? C28 C27 H27A 109.4 . . ? C6 C27 H27B 109.4 . . ? C28 C27 H27B 109.4 . . ? H27A C27 H27B 108.0 . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C7 C29 C30 112.1(2) . . ? C7 C29 H29A 109.2 . . ? C30 C29 H29A 109.2 . . ? C7 C29 H29B 109.2 . . ? C30 C29 H29B 109.2 . . ? H29A C29 H29B 107.9 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C32 C31 C8 114.85(19) . . ? C32 C31 H31A 108.6 . . ? C8 C31 H31A 108.6 . . ? C32 C31 H31B 108.6 . . ? C8 C31 H31B 108.6 . . ? H31A C31 H31B 107.5 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C9 C33 C34 112.55(19) . . ? C9 C33 H33A 109.1 . . ? C34 C33 H33A 109.1 . . ? C9 C33 H33B 109.1 . . ? C34 C33 H33B 109.1 . . ? H33A C33 H33B 107.8 . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C33 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C10 C35 C36 113.0(2) . . ? C10 C35 H35A 109.0 . . ? C36 C35 H35A 109.0 . . ? C10 C35 H35B 109.0 . . ? C36 C35 H35B 109.0 . . ? H35A C35 H35B 107.8 . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C11 C37 C38 112.05(19) . . ? C11 C37 H37A 109.2 . . ? C38 C37 H37A 109.2 . . ? C11 C37 H37B 109.2 . . ? C38 C37 H37B 109.2 . . ? H37A C37 H37B 107.9 . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C12 C39 C40 112.32(19) . . ? C12 C39 H39A 109.1 . . ? C40 C39 H39A 109.1 . . ? C12 C39 H39B 109.1 . . ? C40 C39 H39B 109.1 . . ? H39A C39 H39B 107.9 . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C13 C41 C42 112.11(18) . . ? C13 C41 H41A 109.2 . . ? C42 C41 H41A 109.2 . . ? C13 C41 H41B 109.2 . . ? C42 C41 H41B 109.2 . . ? H41A C41 H41B 107.9 . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C14 C43 C44 112.74(18) . . ? C14 C43 H43A 109.0 . . ? C44 C43 H43A 109.0 . . ? C14 C43 H43B 109.0 . . ? C44 C43 H43B 109.0 . . ? H43A C43 H43B 107.8 . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C15 C45 C46 113.39(19) . . ? C15 C45 H45A 108.9 . . ? C46 C45 H45A 108.9 . . ? C15 C45 H45B 108.9 . . ? C46 C45 H45B 108.9 . . ? H45A C45 H45B 107.7 . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C16 C47 C48 111.50(19) . . ? C16 C47 H47A 109.3 . . ? C48 C47 H47A 109.3 . . ? C16 C47 H47B 109.3 . . ? C48 C47 H47B 109.3 . . ? H47A C47 H47B 108.0 . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? Cl1 C49 Cl2 110.08(17) . . ? Cl1 C49 Cl3 110.13(15) . . ? Cl2 C49 Cl3 110.79(17) . . ? Cl1 C49 H49 108.6 . . ? Cl2 C49 H49 108.6 . . ? Cl3 C49 H49 108.6 . . ? Cl5 C50 Cl4 110.01(15) . . ? Cl5 C50 Cl6 110.34(16) . . ? Cl4 C50 Cl6 109.38(16) . . ? Cl5 C50 H50 109.0 . . ? Cl4 C50 H50 109.0 . . ? Cl6 C50 H50 109.0 . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 30.05 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.727 _refine_diff_density_min -1.195 _refine_diff_density_rms 0.141 #=============================================================================== data_aufepcl #compound 6 _database_code_CSD 203941 _audit_creation_method SHELXL-97 _chemical_name_systematic ; compound 6 ; _chemical_name_common 'compound 6' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C64 H112 Au Cl4 Fe3 P4' _chemical_formula_weight 1511.73 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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' Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P21/n ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 18.6100(10) _cell_length_b 19.9600(10) _cell_length_c 19.3510(10) _cell_angle_alpha 90.00 _cell_angle_beta 95.0440(10) _cell_angle_gamma 90.00 _cell_volume 7160.2(6) _cell_formula_units_Z 4 _cell_measurement_temperature 150.0(10) _cell_measurement_reflns_used 251 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 20.0 _exptl_crystal_description plate _exptl_crystal_colour brown _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.402 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3124 _exptl_absorpt_coefficient_mu 2.912 _exptl_absorpt_correction_type 'multiple scans' _exptl_absorpt_correction_T_min 0.6222 _exptl_absorpt_correction_T_max 0.8447 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150.0(10) _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 KappaCCD _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29169 _diffrn_reflns_av_R_equivalents 0.0351 _diffrn_reflns_av_sigmaI/netI 0.0719 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.72 _diffrn_reflns_theta_max 27.45 _reflns_number_total 16267 _reflns_number_gt 10579 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _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^)+(0.0289P)^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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00017(2) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 16267 _refine_ls_number_parameters 702 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0763 _refine_ls_R_factor_gt 0.0366 _refine_ls_wR_factor_ref 0.0818 _refine_ls_wR_factor_gt 0.0709 _refine_ls_goodness_of_fit_ref 0.954 _refine_ls_restrained_S_all 0.954 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 Au1 Au 0.260541(7) 0.196408(6) -0.000566(7) 0.02684(5) Uani 1 1 d . . . Fe1 Fe 0.25529(2) 0.34610(2) -0.00393(2) 0.01948(11) Uani 1 1 d . . . Fe2 Fe 0.25876(2) 0.04681(2) 0.00159(2) 0.01993(11) Uani 1 1 d . . . Fe3 Fe -0.23882(3) 0.30275(2) 0.00480(3) 0.04578(16) Uani 1 1 d . . . Cl1 Cl -0.33439(7) 0.36431(5) -0.02383(7) 0.0727(4) Uani 1 1 d . . . Cl2 Cl -0.21926(6) 0.23867(5) -0.08267(6) 0.0587(3) Uani 1 1 d . . . Cl3 Cl -0.25752(8) 0.24052(5) 0.09442(7) 0.0750(4) Uani 1 1 d . . . Cl4 Cl -0.14540(8) 0.36651(6) 0.03174(7) 0.0798(4) Uani 1 1 d . . . P1 P 0.23761(5) 0.27250(4) -0.10036(5) 0.0234(2) Uani 1 1 d . . . P2 P 0.27780(5) 0.27726(4) 0.09581(5) 0.0236(2) Uani 1 1 d . . . P3 P 0.36013(4) 0.11581(4) -0.01222(5) 0.0231(2) Uani 1 1 d . . . P4 P 0.15922(4) 0.11909(4) 0.01342(5) 0.0237(2) Uani 1 1 d . . . C1 C 0.16636(16) 0.32541(16) -0.07704(17) 0.0240(8) Uani 1 1 d . . . C2 C 0.18531(16) 0.39387(15) -0.07981(16) 0.0233(7) Uani 1 1 d . . . C3 C 0.25915(16) 0.40431(15) -0.09349(16) 0.0221(7) Uani 1 1 d . . . C4 C 0.29640(16) 0.34289(15) -0.10060(17) 0.0225(7) Uani 1 1 d . . . C5 C 0.21360(16) 0.34412(15) 0.09271(17) 0.0225(7) Uani 1 1 d . . . C6 C 0.24682(16) 0.40749(15) 0.08263(17) 0.0229(7) Uani 1 1 d . . . C7 C 0.32144(16) 0.40084(15) 0.06921(16) 0.0222(7) Uani 1 1 d . . . C8 C 0.34490(16) 0.33340(16) 0.07011(17) 0.0249(8) Uani 1 1 d . . . C9 C 0.36630(16) 0.04556(15) 0.04470(17) 0.0230(8) Uani 1 1 d . . . C10 C 0.34911(16) -0.01573(15) 0.00897(18) 0.0243(8) Uani 1 1 d . . . C11 C 0.32444(16) -0.00489(15) -0.06315(17) 0.0237(7) Uani 1 1 d . . . C12 C 0.32348(15) 0.06385(15) -0.08165(17) 0.0207(7) Uani 1 1 d . . . C13 C 0.19363(16) 0.06732(15) 0.08397(16) 0.0214(7) Uani 1 1 d . . . C14 C 0.19017(16) -0.00156(15) 0.06649(17) 0.0228(7) Uani 1 1 d . . . C15 C 0.16593(16) -0.01273(15) -0.00556(18) 0.0232(7) Uani 1 1 d . . . C16 C 0.15313(16) 0.04796(15) -0.04238(17) 0.0229(7) Uani 1 1 d . . . C17 C 0.09230(16) 0.29725(16) -0.06670(18) 0.0274(8) Uani 1 1 d . . . H17A H 0.0612 0.3336 -0.0513 0.033 Uiso 1 1 calc R . . H17B H 0.0970 0.2628 -0.0297 0.033 Uiso 1 1 calc R . . C18 C 0.05632(18) 0.26594(18) -0.1333(2) 0.0376(9) Uani 1 1 d . . . H18A H 0.0575 0.2985 -0.1718 0.045 Uiso 1 1 calc R . . H18B H 0.0841 0.2259 -0.1453 0.045 Uiso 1 1 calc R . . C19 C -0.0215(2) 0.2456(2) -0.1260(2) 0.0565(12) Uani 1 1 d . . . H19A H -0.0228 0.2123 -0.0890 0.085 Uiso 1 1 calc R . . H19B H -0.0425 0.2264 -0.1699 0.085 Uiso 1 1 calc R . . H19C H -0.0494 0.2851 -0.1146 0.085 Uiso 1 1 calc R . . C20 C 0.13109(16) 0.44921(15) -0.07159(18) 0.0277(8) Uani 1 1 d . . . H20A H 0.1573 0.4917 -0.0612 0.033 Uiso 1 1 calc R . . H20B H 0.1034 0.4387 -0.0316 0.033 Uiso 1 1 calc R . . C21 C 0.07827(17) 0.45903(16) -0.1363(2) 0.0347(9) Uani 1 1 d . . . H21A H 0.1051 0.4753 -0.1750 0.042 Uiso 1 1 calc R . . H21B H 0.0562 0.4154 -0.1502 0.042 Uiso 1 1 calc R . . C22 C 0.0194(2) 0.5086(2) -0.1235(3) 0.0659(15) Uani 1 1 d . . . H22A H -0.0092 0.4913 -0.0873 0.099 Uiso 1 1 calc R . . H22B H -0.0119 0.5152 -0.1664 0.099 Uiso 1 1 calc R . . H22C H 0.0412 0.5515 -0.1086 0.099 Uiso 1 1 calc R . . C23 C 0.29278(17) 0.47234(15) -0.10020(17) 0.0249(8) Uani 1 1 d . . . H23A H 0.3454 0.4684 -0.0880 0.030 Uiso 1 1 calc R . . H23B H 0.2733 0.5028 -0.0660 0.030 Uiso 1 1 calc R . . C24 C 0.28036(18) 0.50411(16) -0.17205(18) 0.0296(8) Uani 1 1 d . . . H24A H 0.3001 0.4744 -0.2068 0.036 Uiso 1 1 calc R . . H24B H 0.2279 0.5092 -0.1847 0.036 Uiso 1 1 calc R . . C25 C 0.31666(17) 0.57224(16) -0.17316(19) 0.0325(9) Uani 1 1 d . . . H25A H 0.2948 0.6025 -0.1411 0.049 Uiso 1 1 calc R . . H25B H 0.3103 0.5908 -0.2202 0.049 Uiso 1 1 calc R . . H25C H 0.3682 0.5674 -0.1589 0.049 Uiso 1 1 calc R . . C26 C 0.37365(17) 0.33471(16) -0.11739(18) 0.0285(8) Uani 1 1 d . . . H26A H 0.3926 0.2918 -0.0977 0.034 Uiso 1 1 calc R . . H26B H 0.4030 0.3713 -0.0948 0.034 Uiso 1 1 calc R . . C27 C 0.3824(2) 0.33558(19) -0.1945(2) 0.0424(10) Uani 1 1 d . . . H27A H 0.3482 0.3032 -0.2180 0.051 Uiso 1 1 calc R . . H27B H 0.3699 0.3807 -0.2130 0.051 Uiso 1 1 calc R . . C28 C 0.4582(2) 0.3182(2) -0.2110(2) 0.0571(12) Uani 1 1 d . . . H28A H 0.4922 0.3509 -0.1891 0.086 Uiso 1 1 calc R . . H28B H 0.4607 0.3191 -0.2614 0.086 Uiso 1 1 calc R . . H28C H 0.4707 0.2733 -0.1933 0.086 Uiso 1 1 calc R . . C29 C 0.13638(17) 0.33223(17) 0.10815(18) 0.0285(8) Uani 1 1 d . . . H29A H 0.1051 0.3658 0.0827 0.034 Uiso 1 1 calc R . . H29B H 0.1212 0.2873 0.0907 0.034 Uiso 1 1 calc R . . C30 C 0.12507(19) 0.33643(19) 0.18439(19) 0.0380(9) Uani 1 1 d . . . H30A H 0.1353 0.3827 0.2009 0.046 Uiso 1 1 calc R . . H30B H 0.1596 0.3061 0.2107 0.046 Uiso 1 1 calc R . . C31 C 0.0489(2) 0.3175(2) 0.1988(2) 0.0490(11) Uani 1 1 d . . . H31A H 0.0147 0.3491 0.1751 0.074 Uiso 1 1 calc R . . H31B H 0.0445 0.3192 0.2489 0.074 Uiso 1 1 calc R . . H31C H 0.0382 0.2721 0.1817 0.074 Uiso 1 1 calc R . . C32 C 0.20877(17) 0.47374(15) 0.08685(17) 0.0262(8) Uani 1 1 d . . . H32A H 0.1565 0.4668 0.0748 0.031 Uiso 1 1 calc R . . H32B H 0.2264 0.5045 0.0519 0.031 Uiso 1 1 calc R . . C33 C 0.21947(18) 0.50702(16) 0.15798(18) 0.0297(8) Uani 1 1 d . . . H33A H 0.1999 0.4775 0.1930 0.036 Uiso 1 1 calc R . . H33B H 0.2717 0.5131 0.1711 0.036 Uiso 1 1 calc R . . C34 C 0.18220(19) 0.57426(17) 0.1580(2) 0.0387(9) Uani 1 1 d . . . H34A H 0.2042 0.6047 0.1263 0.058 Uiso 1 1 calc R . . H34B H 0.1873 0.5930 0.2050 0.058 Uiso 1 1 calc R . . H34C H 0.1309 0.5686 0.1429 0.058 Uiso 1 1 calc R . . C35 C 0.37099(17) 0.45877(15) 0.05781(18) 0.0268(8) Uani 1 1 d . . . H35A H 0.3414 0.4979 0.0415 0.032 Uiso 1 1 calc R . . H35B H 0.4019 0.4467 0.0206 0.032 Uiso 1 1 calc R . . C36 C 0.41926(18) 0.47911(18) 0.12237(19) 0.0372(9) Uani 1 1 d . . . H36A H 0.3902 0.5042 0.1542 0.045 Uiso 1 1 calc R . . H36B H 0.4379 0.4383 0.1468 0.045 Uiso 1 1 calc R . . C37 C 0.4817(2) 0.5218(2) 0.1049(2) 0.0569(13) Uani 1 1 d . . . H37A H 0.5126 0.4960 0.0762 0.085 Uiso 1 1 calc R . . H37B H 0.5097 0.5357 0.1477 0.085 Uiso 1 1 calc R . . H37C H 0.4635 0.5615 0.0792 0.085 Uiso 1 1 calc R . . C38 C 0.42100(16) 0.30970(16) 0.06155(18) 0.0284(8) Uani 1 1 d . . . H38A H 0.4460 0.3439 0.0355 0.034 Uiso 1 1 calc R . . H38B H 0.4188 0.2679 0.0340 0.034 Uiso 1 1 calc R . . C39 C 0.46472(18) 0.29683(19) 0.1312(2) 0.0426(10) Uani 1 1 d . . . H39A H 0.4665 0.3385 0.1591 0.051 Uiso 1 1 calc R . . H39B H 0.4401 0.2621 0.1571 0.051 Uiso 1 1 calc R . . C40 C 0.54166(18) 0.2739(2) 0.1222(2) 0.0525(12) Uani 1 1 d . . . H40A H 0.5402 0.2336 0.0931 0.079 Uiso 1 1 calc R . . H40B H 0.5666 0.2638 0.1677 0.079 Uiso 1 1 calc R . . H40C H 0.5675 0.3095 0.0998 0.079 Uiso 1 1 calc R . . C41 C 0.39749(18) 0.04846(16) 0.11936(18) 0.0338(9) Uani 1 1 d . . . H41A H 0.3607 0.0320 0.1493 0.041 Uiso 1 1 calc R . . H41B H 0.4393 0.0176 0.1253 0.041 Uiso 1 1 calc R . . C42 C 0.4217(2) 0.11714(18) 0.1440(2) 0.0430(10) Uani 1 1 d . . . H42A H 0.3795 0.1475 0.1411 0.052 Uiso 1 1 calc R . . H42B H 0.4566 0.1349 0.1128 0.052 Uiso 1 1 calc R . . C43 C 0.4567(2) 0.1171(2) 0.2183(2) 0.0533(12) Uani 1 1 d . . . H43A H 0.4205 0.1057 0.2502 0.080 Uiso 1 1 calc R . . H43B H 0.4765 0.1617 0.2297 0.080 Uiso 1 1 calc R . . H43C H 0.4956 0.0839 0.2226 0.080 Uiso 1 1 calc R . . C44 C 0.36123(16) -0.08357(15) 0.04128(18) 0.0273(8) Uani 1 1 d . . . H44A H 0.3236 -0.1147 0.0212 0.033 Uiso 1 1 calc R . . H44B H 0.3564 -0.0803 0.0917 0.033 Uiso 1 1 calc R . . C45 C 0.43539(17) -0.11216(16) 0.0299(2) 0.0345(9) Uani 1 1 d . . . H45A H 0.4396 -0.1171 -0.0204 0.041 Uiso 1 1 calc R . . H45B H 0.4731 -0.0804 0.0486 0.041 Uiso 1 1 calc R . . C46 C 0.4479(2) -0.17974(17) 0.0649(2) 0.0444(10) Uani 1 1 d . . . H46A H 0.4445 -0.1750 0.1149 0.067 Uiso 1 1 calc R . . H46B H 0.4960 -0.1963 0.0567 0.067 Uiso 1 1 calc R . . H46C H 0.4114 -0.2116 0.0458 0.067 Uiso 1 1 calc R . . C47 C 0.30366(17) -0.05998(15) -0.11447(18) 0.0276(8) Uani 1 1 d . . . H47A H 0.2590 -0.0467 -0.1427 0.033 Uiso 1 1 calc R . . H47B H 0.2930 -0.1011 -0.0886 0.033 Uiso 1 1 calc R . . C48 C 0.36196(17) -0.07590(17) -0.16315(18) 0.0320(8) Uani 1 1 d . . . H48A H 0.3744 -0.0345 -0.1877 0.038 Uiso 1 1 calc R . . H48B H 0.4060 -0.0916 -0.1354 0.038 Uiso 1 1 calc R . . C49 C 0.33724(19) -0.12931(16) -0.21613(18) 0.0367(9) Uani 1 1 d . . . H49A H 0.3247 -0.1703 -0.1920 0.055 Uiso 1 1 calc R . . H49B H 0.3762 -0.1389 -0.2456 0.055 Uiso 1 1 calc R . . H49C H 0.2949 -0.1131 -0.2450 0.055 Uiso 1 1 calc R . . C50 C 0.30497(16) 0.09188(16) -0.15345(17) 0.0250(8) Uani 1 1 d . . . H50A H 0.2669 0.1263 -0.1514 0.030 Uiso 1 1 calc R . . H50B H 0.2854 0.0555 -0.1844 0.030 Uiso 1 1 calc R . . C51 C 0.37029(17) 0.12314(17) -0.18397(18) 0.0328(9) Uani 1 1 d . . . H51A H 0.3888 0.1605 -0.1539 0.039 Uiso 1 1 calc R . . H51B H 0.4090 0.0891 -0.1845 0.039 Uiso 1 1 calc R . . C52 C 0.3522(2) 0.14922(19) -0.25718(19) 0.0434(10) Uani 1 1 d . . . H52A H 0.3409 0.1115 -0.2886 0.065 Uiso 1 1 calc R . . H52B H 0.3936 0.1739 -0.2722 0.065 Uiso 1 1 calc R . . H52C H 0.3104 0.1791 -0.2579 0.065 Uiso 1 1 calc R . . C53 C 0.21144(17) 0.09576(16) 0.15547(17) 0.0268(8) Uani 1 1 d . . . H53A H 0.2506 0.1291 0.1539 0.032 Uiso 1 1 calc R . . H53B H 0.2291 0.0593 0.1873 0.032 Uiso 1 1 calc R . . C54 C 0.14593(18) 0.12934(17) 0.18401(19) 0.0356(9) Uani 1 1 d . . . H54A H 0.1288 0.1660 0.1523 0.043 Uiso 1 1 calc R . . H54B H 0.1065 0.0961 0.1845 0.043 Uiso 1 1 calc R . . C55 C 0.1616(2) 0.15762(19) 0.2566(2) 0.0456(10) Uani 1 1 d . . . H55A H 0.1729 0.1209 0.2893 0.068 Uiso 1 1 calc R . . H55B H 0.1192 0.1820 0.2698 0.068 Uiso 1 1 calc R . . H55C H 0.2028 0.1882 0.2574 0.068 Uiso 1 1 calc R . . C56 C 0.20926(16) -0.05653(15) 0.11884(17) 0.0247(8) Uani 1 1 d . . . H56A H 0.2548 -0.0445 0.1464 0.030 Uiso 1 1 calc R . . H56B H 0.2177 -0.0986 0.0937 0.030 Uiso 1 1 calc R . . C57 C 0.15077(17) -0.06860(17) 0.16808(18) 0.0306(8) Uani 1 1 d . . . H57A H 0.1414 -0.0263 0.1924 0.037 Uiso 1 1 calc R . . H57B H 0.1056 -0.0820 0.1408 0.037 Uiso 1 1 calc R . . C58 C 0.17200(19) -0.12266(16) 0.22141(18) 0.0339(9) Uani 1 1 d . . . H58A H 0.1783 -0.1653 0.1977 0.051 Uiso 1 1 calc R . . H58B H 0.1340 -0.1274 0.2531 0.051 Uiso 1 1 calc R . . H58C H 0.2173 -0.1101 0.2479 0.051 Uiso 1 1 calc R . . C59 C 0.15005(17) -0.08100(15) -0.03700(18) 0.0273(8) Uani 1 1 d . . . H59A H 0.1879 -0.1129 -0.0189 0.033 Uiso 1 1 calc R . . H59B H 0.1513 -0.0783 -0.0880 0.033 Uiso 1 1 calc R . . C60 C 0.07620(18) -0.10699(17) -0.0203(2) 0.0362(9) Uani 1 1 d . . . H60A H 0.0784 -0.1188 0.0296 0.043 Uiso 1 1 calc R . . H60B H 0.0401 -0.0709 -0.0288 0.043 Uiso 1 1 calc R . . C61 C 0.0519(2) -0.16792(19) -0.0632(2) 0.0492(11) Uani 1 1 d . . . H61A H 0.0487 -0.1563 -0.1126 0.074 Uiso 1 1 calc R . . H61B H 0.0045 -0.1826 -0.0507 0.074 Uiso 1 1 calc R . . H61C H 0.0869 -0.2042 -0.0542 0.074 Uiso 1 1 calc R . . C62 C 0.12983(16) 0.05433(16) -0.11878(17) 0.0269(8) Uani 1 1 d . . . H62A H 0.1539 0.0187 -0.1440 0.032 Uiso 1 1 calc R . . H62B H 0.1468 0.0980 -0.1353 0.032 Uiso 1 1 calc R . . C63 C 0.04940(18) 0.0495(2) -0.1372(2) 0.0496(11) Uani 1 1 d . . . H63A H 0.0248 0.0850 -0.1125 0.060 Uiso 1 1 calc R . . H63B H 0.0319 0.0056 -0.1217 0.060 Uiso 1 1 calc R . . C64 C 0.0304(2) 0.0568(3) -0.2149(2) 0.0831(19) Uani 1 1 d . . . H64A H 0.0484 0.0999 -0.2305 0.125 Uiso 1 1 calc R . . H64B H -0.0221 0.0550 -0.2250 0.125 Uiso 1 1 calc R . . H64C H 0.0527 0.0203 -0.2393 0.125 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 Au1 0.03373(9) 0.01887(7) 0.02762(9) 0.00052(6) 0.00093(6) -0.00014(6) Fe1 0.0225(2) 0.0174(2) 0.0182(3) 0.0001(2) 0.0000(2) -0.00085(18) Fe2 0.0219(2) 0.0182(2) 0.0197(3) 0.0003(2) 0.0017(2) 0.00032(18) Fe3 0.0777(4) 0.0199(3) 0.0414(4) -0.0017(3) 0.0139(3) -0.0027(3) Cl1 0.0927(9) 0.0384(6) 0.0887(11) 0.0047(6) 0.0182(8) 0.0167(6) Cl2 0.0898(8) 0.0352(6) 0.0534(8) -0.0115(5) 0.0195(6) 0.0004(5) Cl3 0.1361(12) 0.0353(6) 0.0599(9) 0.0113(6) 0.0433(8) 0.0049(7) Cl4 0.1171(11) 0.0436(7) 0.0731(10) 0.0057(6) -0.0234(8) -0.0311(7) P1 0.0292(5) 0.0193(4) 0.0215(5) -0.0008(4) 0.0007(4) -0.0019(4) P2 0.0279(5) 0.0206(4) 0.0220(5) 0.0010(4) 0.0001(4) 0.0006(4) P3 0.0246(5) 0.0216(4) 0.0226(5) 0.0002(4) -0.0003(4) -0.0014(4) P4 0.0264(5) 0.0213(4) 0.0232(5) 0.0020(4) 0.0012(4) 0.0021(4) C1 0.0251(18) 0.0271(18) 0.0183(19) 0.0008(14) -0.0057(14) -0.0002(14) C2 0.0298(19) 0.0239(18) 0.0151(18) 0.0024(14) -0.0037(14) 0.0002(14) C3 0.0279(18) 0.0220(17) 0.0160(19) 0.0017(14) -0.0006(14) -0.0026(14) C4 0.0266(18) 0.0240(18) 0.0168(19) 0.0013(14) 0.0019(14) -0.0013(14) C5 0.0241(18) 0.0240(18) 0.0194(19) 0.0014(14) 0.0022(14) -0.0002(14) C6 0.0268(18) 0.0220(17) 0.0196(19) -0.0028(14) 0.0000(14) 0.0011(14) C7 0.0277(18) 0.0223(17) 0.0161(18) -0.0011(14) -0.0010(14) -0.0017(14) C8 0.0265(18) 0.0262(18) 0.021(2) -0.0024(15) -0.0015(15) 0.0005(15) C9 0.0197(17) 0.0258(18) 0.023(2) 0.0002(14) 0.0002(14) 0.0010(13) C10 0.0197(17) 0.0233(17) 0.030(2) 0.0040(15) 0.0010(14) 0.0028(14) C11 0.0222(17) 0.0237(17) 0.026(2) -0.0021(15) 0.0082(14) -0.0024(14) C12 0.0173(16) 0.0253(17) 0.0202(19) -0.0014(14) 0.0050(13) -0.0010(13) C13 0.0243(17) 0.0223(17) 0.0182(19) 0.0012(14) 0.0050(14) -0.0006(14) C14 0.0226(17) 0.0214(17) 0.025(2) 0.0022(14) 0.0052(14) 0.0014(13) C15 0.0190(17) 0.0222(17) 0.029(2) -0.0004(15) 0.0036(14) 0.0006(13) C16 0.0216(17) 0.0282(18) 0.019(2) 0.0004(14) 0.0047(14) -0.0021(14) C17 0.0202(17) 0.0302(19) 0.031(2) 0.0053(16) -0.0031(15) -0.0032(14) C18 0.034(2) 0.042(2) 0.035(2) 0.0050(18) -0.0077(17) -0.0103(17) C19 0.042(2) 0.072(3) 0.053(3) 0.007(2) -0.009(2) -0.027(2) C20 0.0266(19) 0.0255(18) 0.030(2) -0.0002(15) -0.0028(15) -0.0009(14) C21 0.035(2) 0.031(2) 0.036(2) 0.0028(17) -0.0070(17) 0.0053(16) C22 0.052(3) 0.047(3) 0.092(4) -0.016(3) -0.032(3) 0.020(2) C23 0.0268(18) 0.0224(17) 0.025(2) 0.0010(15) 0.0008(15) -0.0006(14) C24 0.036(2) 0.0258(18) 0.026(2) 0.0023(15) 0.0013(16) -0.0040(15) C25 0.037(2) 0.0278(19) 0.032(2) 0.0061(16) 0.0003(17) -0.0059(16) C26 0.0309(19) 0.0252(18) 0.030(2) -0.0041(16) 0.0043(16) 0.0010(15) C27 0.050(2) 0.046(2) 0.034(3) 0.0059(19) 0.0159(19) 0.014(2) C28 0.060(3) 0.062(3) 0.053(3) 0.000(2) 0.031(2) 0.015(2) C29 0.0273(19) 0.0290(18) 0.030(2) 0.0040(16) 0.0042(15) -0.0025(15) C30 0.042(2) 0.041(2) 0.033(2) -0.0016(18) 0.0131(18) -0.0087(18) C31 0.045(2) 0.058(3) 0.047(3) 0.012(2) 0.020(2) -0.005(2) C32 0.0300(19) 0.0248(18) 0.024(2) -0.0022(15) 0.0011(15) 0.0003(14) C33 0.037(2) 0.0242(18) 0.028(2) -0.0037(16) 0.0032(16) 0.0025(15) C34 0.045(2) 0.037(2) 0.034(2) -0.0111(18) 0.0025(18) 0.0088(17) C35 0.0289(19) 0.0262(18) 0.025(2) 0.0000(15) -0.0001(15) -0.0041(14) C36 0.035(2) 0.041(2) 0.034(2) -0.0015(18) -0.0042(17) -0.0116(17) C37 0.046(2) 0.067(3) 0.054(3) 0.011(2) -0.017(2) -0.029(2) C38 0.0266(18) 0.0293(19) 0.029(2) -0.0037(16) 0.0018(15) 0.0036(15) C39 0.035(2) 0.051(2) 0.040(3) -0.008(2) -0.0065(18) 0.0124(18) C40 0.029(2) 0.065(3) 0.061(3) -0.002(2) -0.012(2) 0.0099(19) C41 0.037(2) 0.037(2) 0.026(2) 0.0019(16) -0.0036(16) -0.0038(16) C42 0.040(2) 0.052(3) 0.037(3) -0.006(2) -0.0038(18) -0.0015(18) C43 0.044(2) 0.085(3) 0.030(3) -0.007(2) -0.0062(19) -0.010(2) C44 0.0259(18) 0.0267(18) 0.029(2) 0.0043(16) -0.0003(15) 0.0016(15) C45 0.034(2) 0.031(2) 0.037(2) 0.0060(17) 0.0027(17) 0.0085(16) C46 0.044(2) 0.034(2) 0.055(3) 0.0057(19) 0.005(2) 0.0136(18) C47 0.0309(19) 0.0231(17) 0.029(2) -0.0022(15) 0.0033(16) 0.0013(15) C48 0.0317(19) 0.036(2) 0.030(2) -0.0061(17) 0.0080(16) 0.0051(16) C49 0.050(2) 0.032(2) 0.029(2) -0.0029(17) 0.0105(18) 0.0026(17) C50 0.0263(18) 0.0228(17) 0.026(2) -0.0005(15) 0.0032(15) -0.0025(14) C51 0.031(2) 0.041(2) 0.027(2) 0.0027(17) 0.0040(16) -0.0080(16) C52 0.050(2) 0.049(2) 0.031(3) 0.0042(19) 0.0075(19) -0.0169(19) C53 0.0336(19) 0.0239(18) 0.023(2) 0.0008(15) 0.0036(15) -0.0017(15) C54 0.042(2) 0.038(2) 0.027(2) -0.0038(17) 0.0046(17) 0.0105(17) C55 0.058(3) 0.046(2) 0.033(3) -0.0030(19) 0.006(2) 0.018(2) C56 0.0295(18) 0.0207(17) 0.024(2) 0.0031(14) 0.0037(15) -0.0001(14) C57 0.0311(19) 0.034(2) 0.027(2) 0.0086(16) 0.0043(16) -0.0038(16) C58 0.046(2) 0.030(2) 0.026(2) 0.0074(16) 0.0083(17) -0.0047(16) C59 0.0318(19) 0.0254(18) 0.024(2) -0.0018(15) 0.0009(15) -0.0003(15) C60 0.038(2) 0.032(2) 0.038(2) -0.0016(17) 0.0048(18) -0.0111(16) C61 0.047(2) 0.051(3) 0.049(3) -0.008(2) 0.001(2) -0.020(2) C62 0.0260(18) 0.0335(19) 0.021(2) 0.0002(15) -0.0005(15) 0.0014(15) C63 0.029(2) 0.095(3) 0.024(2) 0.003(2) -0.0006(17) -0.002(2) C64 0.025(2) 0.195(6) 0.029(3) 0.004(3) -0.0016(19) 0.003(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 Au1 P1 2.4643(9) . ? Au1 P2 2.4658(9) . ? Au1 P4 2.4699(8) . ? Au1 P3 2.4794(8) . ? Au1 Fe2 2.9865(4) . ? Au1 Fe1 2.9899(4) . ? Fe1 C4 2.084(3) . ? Fe1 C5 2.087(3) . ? Fe1 C6 2.092(3) . ? Fe1 C3 2.093(3) . ? Fe1 C7 2.099(3) . ? Fe1 C2 2.104(3) . ? Fe1 C8 2.116(3) . ? Fe1 C1 2.121(3) . ? Fe1 P1 2.3749(10) . ? Fe1 P2 2.3761(10) . ? Fe2 C16 2.072(3) . ? Fe2 C10 2.089(3) . ? Fe2 C15 2.091(3) . ? Fe2 C11 2.097(3) . ? Fe2 C9 2.100(3) . ? Fe2 C14 2.103(3) . ? Fe2 C12 2.122(3) . ? Fe2 C13 2.126(3) . ? Fe2 P3 2.3698(9) . ? Fe2 P4 2.3748(9) . ? Fe3 Cl2 2.1777(12) . ? Fe3 Cl4 2.1805(13) . ? Fe3 Cl3 2.1858(12) . ? Fe3 Cl1 2.1923(13) . ? P1 C4 1.781(3) . ? P1 C1 1.784(3) . ? P2 C8 1.781(3) . ? P2 C5 1.789(3) . ? P3 C9 1.781(3) . ? P3 C12 1.785(3) . ? P4 C16 1.781(3) . ? P4 C13 1.785(3) . ? C1 C2 1.413(4) . ? C1 C17 1.518(4) . ? C2 C3 1.437(4) . ? C2 C20 1.514(4) . ? C3 C4 1.421(4) . ? C3 C23 1.506(4) . ? C4 C26 1.510(4) . ? C5 C6 1.429(4) . ? C5 C29 1.512(4) . ? C6 C7 1.441(4) . ? C6 C32 1.506(4) . ? C7 C8 1.415(4) . ? C7 C35 1.507(4) . ? C8 C38 1.516(4) . ? C9 C10 1.428(4) . ? C9 C41 1.510(5) . ? C10 C11 1.447(4) . ? C10 C44 1.500(4) . ? C11 C12 1.418(4) . ? C11 C47 1.509(4) . ? C12 C50 1.509(4) . ? C13 C14 1.416(4) . ? C13 C53 1.505(4) . ? C14 C15 1.444(4) . ? C14 C56 1.514(4) . ? C15 C16 1.415(4) . ? C15 C59 1.511(4) . ? C16 C62 1.509(4) . ? C17 C18 1.532(4) . ? C18 C19 1.523(5) . ? C20 C21 1.535(4) . ? C21 C22 1.513(5) . ? C23 C24 1.527(4) . ? C24 C25 1.519(4) . ? C26 C27 1.515(5) . ? C27 C28 1.513(5) . ? C29 C30 1.511(5) . ? C30 C31 1.516(5) . ? C32 C33 1.526(4) . ? C33 C34 1.511(4) . ? C35 C36 1.528(4) . ? C36 C37 1.504(5) . ? C38 C39 1.534(5) . ? C39 C40 1.528(5) . ? C41 C42 1.507(5) . ? C42 C43 1.524(5) . ? C44 C45 1.527(4) . ? C45 C46 1.518(4) . ? C47 C48 1.532(4) . ? C48 C49 1.522(4) . ? C50 C51 1.530(4) . ? C51 C52 1.519(5) . ? C53 C54 1.536(4) . ? C54 C55 1.517(5) . ? C56 C57 1.527(4) . ? C57 C58 1.521(4) . ? C59 C60 1.530(4) . ? C60 C61 1.519(5) . ? C62 C63 1.511(4) . ? C63 C64 1.521(5) . ? 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 P1 Au1 P2 101.03(3) . . ? P1 Au1 P4 112.94(3) . . ? P2 Au1 P4 112.09(3) . . ? P1 Au1 P3 114.08(3) . . ? P2 Au1 P3 116.41(3) . . ? P4 Au1 P3 100.87(3) . . ? P1 Au1 Fe2 128.74(2) . . ? P2 Au1 Fe2 130.14(2) . . ? P4 Au1 Fe2 50.52(2) . . ? P3 Au1 Fe2 50.35(2) . . ? P1 Au1 Fe1 50.50(2) . . ? P2 Au1 Fe1 50.53(2) . . ? P4 Au1 Fe1 127.08(2) . . ? P3 Au1 Fe1 132.04(2) . . ? Fe2 Au1 Fe1 177.488(12) . . ? C4 Fe1 C5 177.15(12) . . ? C4 Fe1 C6 142.76(12) . . ? C5 Fe1 C6 39.98(12) . . ? C4 Fe1 C3 39.78(12) . . ? C5 Fe1 C3 142.65(12) . . ? C6 Fe1 C3 110.38(13) . . ? C4 Fe1 C7 112.42(12) . . ? C5 Fe1 C7 69.38(12) . . ? C6 Fe1 C7 40.22(12) . . ? C3 Fe1 C7 102.04(12) . . ? C4 Fe1 C2 68.95(12) . . ? C5 Fe1 C2 112.21(12) . . ? C6 Fe1 C2 101.99(12) . . ? C3 Fe1 C2 40.05(12) . . ? C7 Fe1 C2 121.67(12) . . ? C4 Fe1 C8 105.93(12) . . ? C5 Fe1 C8 73.98(12) . . ? C6 Fe1 C8 68.81(12) . . ? C3 Fe1 C8 123.01(12) . . ? C7 Fe1 C8 39.22(11) . . ? C2 Fe1 C8 158.37(12) . . ? C4 Fe1 C1 73.84(12) . . ? C5 Fe1 C1 105.33(12) . . ? C6 Fe1 C1 122.59(12) . . ? C3 Fe1 C1 68.73(12) . . ? C7 Fe1 C1 158.12(12) . . ? C2 Fe1 C1 39.09(11) . . ? C8 Fe1 C1 161.90(13) . . ? C4 Fe1 P1 46.52(9) . . ? C5 Fe1 P1 130.97(9) . . ? C6 Fe1 P1 167.48(9) . . ? C3 Fe1 P1 72.86(9) . . ? C7 Fe1 P1 152.16(9) . . ? C2 Fe1 P1 72.39(9) . . ? C8 Fe1 P1 120.29(9) . . ? C1 Fe1 P1 46.33(9) . . ? C4 Fe1 P2 131.23(9) . . ? C5 Fe1 P2 46.70(9) . . ? C6 Fe1 P2 73.07(9) . . ? C3 Fe1 P2 167.72(9) . . ? C7 Fe1 P2 72.68(9) . . ? C2 Fe1 P2 152.04(9) . . ? C8 Fe1 P2 46.26(9) . . ? C1 Fe1 P2 120.05(9) . . ? P1 Fe1 P2 106.43(3) . . ? C4 Fe1 Au1 88.57(8) . . ? C5 Fe1 Au1 88.61(8) . . ? C6 Fe1 Au1 124.92(9) . . ? C3 Fe1 Au1 124.70(9) . . ? C7 Fe1 Au1 119.30(8) . . ? C2 Fe1 Au1 119.03(8) . . ? C8 Fe1 Au1 80.98(9) . . ? C1 Fe1 Au1 80.92(8) . . ? P1 Fe1 Au1 53.20(2) . . ? P2 Fe1 Au1 53.23(2) . . ? C16 Fe2 C10 139.77(12) . . ? C16 Fe2 C15 39.73(11) . . ? C10 Fe2 C15 108.68(12) . . ? C16 Fe2 C11 109.99(12) . . ? C10 Fe2 C11 40.43(12) . . ? C15 Fe2 C11 101.67(12) . . ? C16 Fe2 C9 179.18(13) . . ? C10 Fe2 C9 39.86(11) . . ? C15 Fe2 C9 140.58(12) . . ? C11 Fe2 C9 69.28(12) . . ? C16 Fe2 C14 69.30(12) . . ? C10 Fe2 C14 102.24(12) . . ? C15 Fe2 C14 40.29(12) . . ? C11 Fe2 C14 123.17(12) . . ? C9 Fe2 C14 111.39(12) . . ? C16 Fe2 C12 105.54(12) . . ? C10 Fe2 C12 68.93(12) . . ? C15 Fe2 C12 124.17(12) . . ? C11 Fe2 C12 39.27(11) . . ? C9 Fe2 C12 73.66(12) . . ? C14 Fe2 C12 160.39(12) . . ? C16 Fe2 C13 73.91(12) . . ? C10 Fe2 C13 124.92(13) . . ? C15 Fe2 C13 68.71(12) . . ? C11 Fe2 C13 160.66(12) . . ? C9 Fe2 C13 106.90(12) . . ? C14 Fe2 C13 39.13(11) . . ? C12 Fe2 C13 159.67(12) . . ? C16 Fe2 P3 133.09(9) . . ? C10 Fe2 P3 73.20(9) . . ? C15 Fe2 P3 169.72(10) . . ? C11 Fe2 P3 72.96(8) . . ? C9 Fe2 P3 46.47(9) . . ? C14 Fe2 P3 149.92(9) . . ? C12 Fe2 P3 46.42(8) . . ? C13 Fe2 P3 118.99(8) . . ? C16 Fe2 P4 46.61(9) . . ? C10 Fe2 P4 170.54(10) . . ? C15 Fe2 P4 72.83(9) . . ? C11 Fe2 P4 149.00(10) . . ? C9 Fe2 P4 133.88(9) . . ? C14 Fe2 P4 72.65(8) . . ? C12 Fe2 P4 118.39(8) . . ? C13 Fe2 P4 46.34(8) . . ? P3 Fe2 P4 107.05(3) . . ? C16 Fe2 Au1 89.69(9) . . ? C10 Fe2 Au1 126.05(8) . . ? C15 Fe2 Au1 125.27(8) . . ? C11 Fe2 Au1 118.42(9) . . ? C9 Fe2 Au1 90.34(8) . . ? C14 Fe2 Au1 118.39(9) . . ? C12 Fe2 Au1 79.71(8) . . ? C13 Fe2 Au1 79.96(8) . . ? P3 Fe2 Au1 53.66(2) . . ? P4 Fe2 Au1 53.39(2) . . ? Cl2 Fe3 Cl4 110.14(6) . . ? Cl2 Fe3 Cl3 109.39(5) . . ? Cl4 Fe3 Cl3 108.73(6) . . ? Cl2 Fe3 Cl1 108.67(5) . . ? Cl4 Fe3 Cl1 110.21(5) . . ? Cl3 Fe3 Cl1 109.68(6) . . ? C4 P1 C1 90.23(15) . . ? C4 P1 Fe1 58.09(11) . . ? C1 P1 Fe1 59.32(10) . . ? C4 P1 Au1 115.10(11) . . ? C1 P1 Au1 104.36(11) . . ? Fe1 P1 Au1 76.29(3) . . ? C8 P2 C5 90.22(14) . . ? C8 P2 Fe1 59.15(10) . . ? C5 P2 Fe1 58.11(11) . . ? C8 P2 Au1 104.39(11) . . ? C5 P2 Au1 114.88(11) . . ? Fe1 P2 Au1 76.24(3) . . ? C9 P3 C12 90.44(15) . . ? C9 P3 Fe2 58.75(10) . . ? C12 P3 Fe2 59.45(10) . . ? C9 P3 Au1 117.56(11) . . ? C12 P3 Au1 101.91(10) . . ? Fe2 P3 Au1 75.99(3) . . ? C16 P4 C13 90.10(15) . . ? C16 P4 Fe2 57.72(10) . . ? C13 P4 Fe2 59.46(10) . . ? C16 P4 Au1 116.11(11) . . ? C13 P4 Au1 102.68(10) . . ? Fe2 P4 Au1 76.09(3) . . ? C2 C1 C17 126.6(3) . . ? C2 C1 P1 111.7(2) . . ? C17 C1 P1 121.2(2) . . ? C2 C1 Fe1 69.78(17) . . ? C17 C1 Fe1 130.4(2) . . ? P1 C1 Fe1 74.35(11) . . ? C1 C2 C3 113.1(3) . . ? C1 C2 C20 122.0(3) . . ? C3 C2 C20 124.8(3) . . ? C1 C2 Fe1 71.13(17) . . ? C3 C2 Fe1 69.58(17) . . ? C20 C2 Fe1 129.4(2) . . ? C4 C3 C2 112.0(3) . . ? C4 C3 C23 124.0(3) . . ? C2 C3 C23 123.9(3) . . ? C4 C3 Fe1 69.75(18) . . ? C2 C3 Fe1 70.37(17) . . ? C23 C3 Fe1 128.1(2) . . ? C3 C4 C26 126.6(3) . . ? C3 C4 P1 112.0(2) . . ? C26 C4 P1 120.8(2) . . ? C3 C4 Fe1 70.47(19) . . ? C26 C4 Fe1 128.9(2) . . ? P1 C4 Fe1 75.38(12) . . ? C6 C5 C29 126.6(3) . . ? C6 C5 P2 111.7(2) . . ? C29 C5 P2 121.3(2) . . ? C6 C5 Fe1 70.22(19) . . ? C29 C5 Fe1 127.9(2) . . ? P2 C5 Fe1 75.19(12) . . ? C5 C6 C7 112.2(3) . . ? C5 C6 C32 124.0(3) . . ? C7 C6 C32 123.8(3) . . ? C5 C6 Fe1 69.80(18) . . ? C7 C6 Fe1 70.14(17) . . ? C32 C6 Fe1 128.8(2) . . ? C8 C7 C6 112.7(3) . . ? C8 C7 C35 122.7(3) . . ? C6 C7 C35 124.6(3) . . ? C8 C7 Fe1 71.04(17) . . ? C6 C7 Fe1 69.64(17) . . ? C35 C7 Fe1 129.1(2) . . ? C7 C8 C38 125.9(3) . . ? C7 C8 P2 112.3(2) . . ? C38 C8 P2 121.3(2) . . ? C7 C8 Fe1 69.74(17) . . ? C38 C8 Fe1 130.7(2) . . ? P2 C8 Fe1 74.59(11) . . ? C10 C9 C41 123.2(3) . . ? C10 C9 P3 112.1(2) . . ? C41 C9 P3 124.1(2) . . ? C10 C9 Fe2 69.67(16) . . ? C41 C9 Fe2 130.7(2) . . ? P3 C9 Fe2 74.78(11) . . ? C9 C10 C11 112.2(3) . . ? C9 C10 C44 123.5(3) . . ? C11 C10 C44 124.1(3) . . ? C9 C10 Fe2 70.47(17) . . ? C11 C10 Fe2 70.08(17) . . ? C44 C10 Fe2 131.2(2) . . ? C12 C11 C10 112.6(3) . . ? C12 C11 C47 122.8(3) . . ? C10 C11 C47 124.6(3) . . ? C12 C11 Fe2 71.31(18) . . ? C10 C11 Fe2 69.48(18) . . ? C47 C11 Fe2 128.5(2) . . ? C11 C12 C50 126.0(3) . . ? C11 C12 P3 112.1(2) . . ? C50 C12 P3 121.2(2) . . ? C11 C12 Fe2 69.42(18) . . ? C50 C12 Fe2 131.3(2) . . ? P3 C12 Fe2 74.13(12) . . ? C14 C13 C53 126.0(3) . . ? C14 C13 P4 111.9(2) . . ? C53 C13 P4 121.3(2) . . ? C14 C13 Fe2 69.55(18) . . ? C53 C13 Fe2 131.9(2) . . ? P4 C13 Fe2 74.20(12) . . ? C13 C14 C15 112.6(3) . . ? C13 C14 C56 122.7(3) . . ? C15 C14 C56 124.7(3) . . ? C13 C14 Fe2 71.32(18) . . ? C15 C14 Fe2 69.43(18) . . ? C56 C14 Fe2 127.8(2) . . ? C16 C15 C14 112.2(3) . . ? C16 C15 C59 123.4(3) . . ? C14 C15 C59 124.1(3) . . ? C16 C15 Fe2 69.42(17) . . ? C14 C15 Fe2 70.28(17) . . ? C59 C15 Fe2 132.1(2) . . ? C15 C16 C62 125.9(3) . . ? C15 C16 P4 112.2(2) . . ? C62 C16 P4 121.6(2) . . ? C15 C16 Fe2 70.85(17) . . ? C62 C16 Fe2 125.7(2) . . ? P4 C16 Fe2 75.66(12) . . ? C1 C17 C18 112.0(3) . . ? C19 C18 C17 112.3(3) . . ? C2 C20 C21 113.1(3) . . ? C22 C21 C20 111.8(3) . . ? C3 C23 C24 115.0(3) . . ? C25 C24 C23 110.6(3) . . ? C4 C26 C27 113.4(3) . . ? C28 C27 C26 112.9(3) . . ? C30 C29 C5 113.6(3) . . ? C29 C30 C31 112.2(3) . . ? C6 C32 C33 114.0(3) . . ? C34 C33 C32 111.3(3) . . ? C7 C35 C36 114.0(3) . . ? C37 C36 C35 112.1(3) . . ? C8 C38 C39 112.6(3) . . ? C40 C39 C38 112.3(3) . . ? C42 C41 C9 114.6(3) . . ? C41 C42 C43 112.9(3) . . ? C10 C44 C45 112.5(3) . . ? C46 C45 C44 111.9(3) . . ? C11 C47 C48 113.7(3) . . ? C49 C48 C47 111.8(3) . . ? C12 C50 C51 112.4(3) . . ? C52 C51 C50 112.4(3) . . ? C13 C53 C54 112.2(3) . . ? C55 C54 C53 113.6(3) . . ? C14 C56 C57 113.2(3) . . ? C58 C57 C56 112.2(3) . . ? C15 C59 C60 111.6(3) . . ? C61 C60 C59 112.6(3) . . ? C16 C62 C63 114.8(3) . . ? C62 C63 C64 111.5(3) . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 27.45 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.965 _refine_diff_density_min -1.742 _refine_diff_density_rms 0.105 #===============================================================================