# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 186/1518 data_ldf45 #------------------------------------------------------------------------------ _audit_creation_date '1998-06-01' _audit_creation_method 'by teXsan v1.7' _audit_update_record ; ? ; #------------------------------------------------------------------------------ _publ_requested_journal ' J. Organometallic Chemistry' _publ_contact_author_name ' Prof Leslie D Field ' _publ_contact_author_address ; School of Chemistry, University of Sydney Sydney NSW 2006 Australia ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_contact_author_phone ' 61 2 9351 2060 or 3951' _publ_contact_author_fax ' 61 2 9351 6650' _publ_contact_author_email ' l.field@chem.usyd.edu.au ' loop_ _publ_author_name _publ_author_address ' Leslie D Field ' ; School of Chemistry, University of Sydney Sydney NSW 2006 Australia ; ' Barbara A. Messerle ' ; School of Chemistry, University of Sydney Sydney NSW 2006 Australia ; ' Sarah Elgafi ' ; School of Chemistry, University of Sydney Sydney NSW 2006 Australia ; ' Trevor W. Hambley' ; School of Chemistry, University of Sydney Sydney NSW 2006 Australia ; ' Peter Turner ' ; School of Chemistry, University of Sydney Sydney NSW 2006 Australia ; _publ_section_title ; Butenyl Complexes of Iron(II) Containing the Tripodal Tetraphosphine Ligand P(CH2CH2PMe2)3 ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _publ_section_exptl_refinement ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation. (1995). teXsan. Single Crystal Structure Analysis Software. Version 1.7. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. de Meulenaer, J. & Tompa, H. (1965), Acta Cryst. 19, 1014. Sheldrick, G.M. (1985). In: "Crystallographic Computing 3" (Eds G.M. Sheldrick, C. Kruger and R. Goddard) Oxford University Press, pp. 175-189. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan (MSC, 1995)' _computing_structure_solution ; SHELXS86 (Sheldrick, 1985) ; _computing_structure_refinement 'teXsan (MSC, 1995)' _computing_publication_material 'teXsan (MSC, 1995)' #------------------------------------------------------------------------------ _cell_length_a 13.459(4) _cell_length_b 13.517(6) _cell_length_c 13.843(6) _cell_angle_alpha 76.75(4) _cell_angle_beta 74.45(4) _cell_angle_gamma 78.76(4) _cell_volume 2337(1) _cell_formula_units_Z 2 _cell_measurement_temperature 294.2 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' #------------------------------------------------------------------------------ _exptl_crystal_description 'plate' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.07 _exptl_crystal_density_diffrn 1.245 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 876.61 _chemical_formula_analytical ? _chemical_formula_sum 'C52 H61 B Fe P4 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 928.00 _exptl_absorpt_coefficient_mu 0.493 _exptl_absorpt_correction_type ; analytical (de Meulenaer & Tompa, 1965) ; _exptl_absorpt_correction_T_max 0.963 _exptl_absorpt_correction_T_min 0.869 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 294.2 _diffrn_radiation_wavelength 0.7109 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'CAD4' _diffrn_measurement_method \w-\q _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% -4.50 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_reflns_number 8595 _reflns_number_total 8218 _reflns_number_observed 4205 _reflns_observed_criterion >2.50\s(I) _diffrn_reflns_av_R_equivalents 0.03035 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min 100 _diffrn_reflns_limit_h_max -100 _diffrn_reflns_limit_k_min 100 _diffrn_reflns_limit_k_max -100 _diffrn_reflns_limit_l_min 100 _diffrn_reflns_limit_l_max -100 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 25.04 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.02351 _diffrn_orient_matrix_UB_12 0.02590 _diffrn_orient_matrix_UB_13 -0.06504 _diffrn_orient_matrix_UB_21 0.07383 _diffrn_orient_matrix_UB_22 -0.00898 _diffrn_orient_matrix_UB_23 -0.03961 _diffrn_orient_matrix_UB_31 -0.00598 _diffrn_orient_matrix_UB_32 -0.07170 _diffrn_orient_matrix_UB_33 -0.00322 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 104 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 122 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Fe 0 2 0.346 0.844 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; P 0 8 0.102 0.094 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; B 0 2 0.001 0.001 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom Fe(1) 0.34611(6) 0.76968(6) 0.71802(6) 0.0339(2) 1.000 . Uani d ? P(1) 0.2755(1) 0.9344(1) 0.6702(1) 0.0565(6) 1.000 . Uani d ? P(2) 0.1866(1) 0.7468(1) 0.7784(1) 0.0567(6) 1.000 . Uani d ? P(3) 0.3523(1) 0.7745(1) 0.8753(1) 0.0553(6) 1.000 . Uani d ? P(4) 0.3756(1) 0.5948(1) 0.7430(1) 0.0496(5) 1.000 . Uani d ? C(1) 0.5060(4) 0.7963(4) 0.6468(4) 0.043(2) 1.000 . Uani d ? C(2) 0.4620(4) 0.7794(4) 0.5845(4) 0.037(2) 1.000 . Uani d ? C(3) 0.3700(4) 0.7586(4) 0.5727(4) 0.038(2) 1.000 . Uani d ? C(4) 0.3336(4) 0.7457(4) 0.4960(4) 0.044(2) 1.000 . Uani d ? C(5) 0.3900(4) 0.7525(4) 0.3893(4) 0.038(2) 1.000 . Uani d ? C(6) 0.4899(5) 0.7782(5) 0.3505(4) 0.051(2) 1.000 . Uani d ? C(7) 0.5389(5) 0.7857(5) 0.2473(4) 0.058(2) 1.000 . Uani d ? C(8) 0.4863(6) 0.7688(6) 0.1819(4) 0.065(2) 1.000 . Uani d ? C(9) 0.3902(6) 0.7421(5) 0.2174(5) 0.063(2) 1.000 . Uani d ? C(10) 0.3402(5) 0.7343(5) 0.3197(4) 0.050(2) 1.000 . Uani d ? C(11) 0.5974(5) 0.8136(5) 0.6720(4) 0.046(2) 1.000 . Uani d ? C(12) 0.5939(5) 0.8973(6) 0.7156(5) 0.075(3) 1.000 . Uani d ? C(13) 0.6814(7) 0.9146(7) 0.7390(6) 0.095(3) 1.000 . Uani d ? C(14) 0.7733(6) 0.8501(7) 0.7193(6) 0.086(3) 1.000 . Uani d ? C(15) 0.7780(5) 0.7677(6) 0.6771(6) 0.077(3) 1.000 . Uani d ? C(16) 0.6903(5) 0.7511(5) 0.6523(5) 0.060(2) 1.000 . Uani d ? C(17) 0.3001(8) 1.0468(6) 0.7062(7) 0.135(4) 1.000 . Uani d ? C(18) 0.2916(9) 0.9855(6) 0.5368(6) 0.145(4) 1.000 . Uani d ? C(19) 0.1347(7) 0.9462(7) 0.7192(9) 0.151(4) 1.000 . Uani d ? C(20) 0.0954(5) 0.8467(7) 0.7251(6) 0.087(3) 1.000 . Uani d ? C(21) 0.1468(6) 0.7500(6) 0.9157(5) 0.093(3) 1.000 . Uani d ? C(22) 0.2421(6) 0.7175(6) 0.9620(5) 0.079(3) 1.000 . Uani d ? C(23) 0.3380(7) 0.8941(6) 0.9214(6) 0.111(4) 1.000 . Uani d ? C(24) 0.4651(6) 0.7056(6) 0.9252(5) 0.088(3) 1.000 . Uani d ? C(25) 0.1618(7) 0.6247(7) 0.7670(8) 0.135(4) 1.000 . Uani d ? C(26) 0.2516(7) 0.5541(6) 0.7487(7) 0.112(4) 1.000 . Uani d ? C(27) 0.4658(6) 0.5357(5) 0.6428(5) 0.084(3) 1.000 . Uani d ? C(28) 0.4126(8) 0.5052(5) 0.8514(6) 0.113(3) 1.000 . Uani d ? C(29) -0.0684(4) 0.3906(4) 0.8056(4) 0.038(2) 1.000 . Uani d ? C(30) -0.0599(5) 0.4504(4) 0.8724(4) 0.050(2) 1.000 . Uani d ? C(31) -0.1370(6) 0.5265(5) 0.9062(5) 0.062(2) 1.000 . Uani d ? C(32) -0.2280(6) 0.5469(5) 0.8739(5) 0.071(3) 1.000 . Uani d ? C(33) -0.2403(5) 0.4912(6) 0.8081(5) 0.067(2) 1.000 . Uani d ? C(34) -0.1615(5) 0.4156(5) 0.7745(4) 0.053(2) 1.000 . Uani d ? C(35) -0.0123(4) 0.2330(4) 0.7046(4) 0.040(2) 1.000 . Uani d ? C(36) -0.0914(4) 0.1745(5) 0.7589(4) 0.050(2) 1.000 . Uani d ? C(37) -0.1242(5) 0.1065(5) 0.7170(6) 0.067(3) 1.000 . Uani d ? C(38) -0.0824(6) 0.0967(5) 0.6180(6) 0.070(3) 1.000 . Uani d ? C(39) -0.0065(6) 0.1537(5) 0.5608(5) 0.065(2) 1.000 . Uani d ? C(40) 0.0294(5) 0.2203(4) 0.6031(4) 0.047(2) 1.000 . Uani d ? C(41) 0.1098(4) 0.3776(4) 0.6666(4) 0.035(2) 1.000 . Uani d ? C(42) 0.2160(4) 0.3428(4) 0.6365(4) 0.042(2) 1.000 . Uani d ? C(43) 0.2821(5) 0.3961(5) 0.5545(5) 0.053(2) 1.000 . Uani d ? C(44) 0.2443(5) 0.4868(5) 0.4999(4) 0.058(2) 1.000 . Uani d ? C(45) 0.1408(5) 0.5237(5) 0.5255(5) 0.057(2) 1.000 . Uani d ? C(46) 0.0757(4) 0.4703(4) 0.6083(4) 0.044(2) 1.000 . Uani d ? C(47) 0.0866(4) 0.2443(4) 0.8484(4) 0.036(2) 1.000 . Uani d ? C(48) 0.0662(5) 0.1467(4) 0.9032(4) 0.046(2) 1.000 . Uani d ? C(49) 0.1100(5) 0.0957(5) 0.9840(5) 0.058(2) 1.000 . Uani d ? C(50) 0.1782(6) 0.1391(6) 1.0143(5) 0.068(2) 1.000 . Uani d ? C(51) 0.2018(5) 0.2342(5) 0.9613(5) 0.065(2) 1.000 . Uani d ? C(52) 0.1569(5) 0.2839(4) 0.8816(4) 0.050(2) 1.000 . Uani d ? B(1) 0.0298(5) 0.3097(5) 0.7572(5) 0.039(2) 1.000 . Uani d ? H(4) 0.2621 0.7302 0.5133 0.053 1.000 . Uiso c ? H(6) 0.5271 0.7915 0.3971 0.062 1.000 . Uiso c ? H(7) 0.6099 0.8027 0.2219 0.070 1.000 . Uiso c ? H(8) 0.5190 0.7761 0.1088 0.079 1.000 . Uiso c ? H(9) 0.3547 0.7279 0.1699 0.076 1.000 . Uiso c ? H(10) 0.2696 0.7160 0.3435 0.060 1.000 . Uiso c ? H(12) 0.5287 0.9443 0.7299 0.090 1.000 . Uiso c ? H(13) 0.6778 0.9738 0.7702 0.114 1.000 . Uiso c ? H(14) 0.8354 0.8635 0.7355 0.104 1.000 . Uiso c ? H(15) 0.8431 0.7201 0.6643 0.093 1.000 . Uiso c ? H(16) 0.6950 0.6927 0.6195 0.072 1.000 . Uiso c ? H(17a) 0.3697 1.0627 0.6690 0.161 1.000 . Uiso c ? H(17b) 0.2478 1.1054 0.6894 0.161 1.000 . Uiso c ? H(17c) 0.2957 1.0330 0.7798 0.161 1.000 . Uiso c ? H(18a) 0.3622 1.0033 0.5083 0.174 1.000 . Uiso c ? H(18b) 0.2809 0.9341 0.5024 0.174 1.000 . Uiso c ? H(18c) 0.2407 1.0472 0.5269 0.174 1.000 . Uiso c ? H(19a) 0.1170 0.9629 0.7877 0.180 1.000 . Uiso c ? H(19b) 0.1013 1.0014 0.6739 0.180 1.000 . Uiso c ? H(20a) 0.0945 0.8383 0.6569 0.104 1.000 . Uiso c ? H(20b) 0.0251 0.8456 0.7694 0.104 1.000 . Uiso c ? H(21a) 0.1153 0.8199 0.9255 0.112 1.000 . Uiso c ? H(21b) 0.0957 0.7028 0.9495 0.112 1.000 . Uiso c ? H(22a) 0.2592 0.6426 0.9735 0.095 1.000 . Uiso c ? H(22b) 0.2265 0.7409 1.0272 0.095 1.000 . Uiso c ? H(23c) 0.2668 0.9298 0.9249 0.133 1.000 . Uiso c ? H(23a) 0.3523 0.8786 0.9895 0.133 1.000 . Uiso c ? H(23b) 0.3874 0.9379 0.8745 0.133 1.000 . Uiso c ? H(24c) 0.5240 0.7446 0.8964 0.105 1.000 . Uiso c ? H(24a) 0.4474 0.6976 0.9998 0.105 1.000 . Uiso c ? H(24b) 0.4845 0.6377 0.9061 0.105 1.000 . Uiso c ? H(25a) 0.1150 0.5964 0.8306 0.162 1.000 . Uiso c ? H(25b) 0.1278 0.6353 0.7103 0.162 1.000 . Uiso c ? H(26a) 0.2572 0.5350 0.6831 0.134 1.000 . Uiso c ? H(26b) 0.2426 0.4937 0.8033 0.134 1.000 . Uiso c ? H(27a) 0.4525 0.4653 0.6500 0.101 1.000 . Uiso c ? H(27b) 0.4566 0.5753 0.5762 0.101 1.000 . Uiso c ? H(27c) 0.5373 0.5344 0.6478 0.101 1.000 . Uiso c ? H(28a) 0.3695 0.5256 0.9148 0.135 1.000 . Uiso c ? H(28b) 0.4022 0.4359 0.8496 0.135 1.000 . Uiso c ? H(28c) 0.4862 0.5056 0.8482 0.135 1.000 . Uiso c ? H(30) 0.0044 0.4375 0.8964 0.060 1.000 . Uiso c ? H(31) -0.1269 0.5659 0.9532 0.074 1.000 . Uiso c ? H(32) -0.2834 0.6008 0.8976 0.085 1.000 . Uiso c ? H(33) -0.3051 0.5047 0.7848 0.080 1.000 . Uiso c ? H(34) -0.1719 0.3778 0.7262 0.063 1.000 . Uiso c ? H(36) -0.1251 0.1819 0.8295 0.060 1.000 . Uiso c ? H(37) -0.1781 0.0651 0.7589 0.080 1.000 . Uiso c ? H(38) -0.1065 0.0493 0.5882 0.083 1.000 . Uiso c ? H(39) 0.0232 0.1479 0.4892 0.078 1.000 . Uiso c ? H(40) 0.0853 0.2591 0.5608 0.057 1.000 . Uiso c ? H(42) 0.2452 0.2783 0.6748 0.051 1.000 . Uiso c ? H(43) 0.3562 0.3685 0.5357 0.063 1.000 . Uiso c ? H(44) 0.2912 0.5249 0.4429 0.069 1.000 . Uiso c ? H(45) 0.1125 0.5876 0.4857 0.068 1.000 . Uiso c ? H(46) 0.0020 0.4992 0.6266 0.053 1.000 . Uiso c ? H(48) 0.0186 0.1129 0.8834 0.055 1.000 . Uiso c ? H(49) 0.0923 0.0278 1.0200 0.070 1.000 . Uiso c ? H(50) 0.2089 0.1035 1.0718 0.082 1.000 . Uiso c ? H(51) 0.2511 0.2666 0.9804 0.077 1.000 . Uiso c ? H(52) 0.1756 0.3516 0.8460 0.060 1.000 . Uiso c ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe(1) 0.0426(5) 0.0317(5) 0.0286(5) -0.0090(4) -0.0061(4) -0.0074(4) P(1) 0.067(1) 0.039(1) 0.057(1) -0.0037(9) -0.0156(10) 0.0012(9) P(2) 0.043(1) 0.054(1) 0.066(1) -0.0115(9) 0.0022(9) -0.0118(10) P(3) 0.080(1) 0.051(1) 0.0343(9) -0.0026(10) -0.0119(9) -0.0146(8) P(4) 0.064(1) 0.0329(9) 0.0435(10) -0.0109(8) 0.0055(9) -0.0080(8) C(1) 0.049(4) 0.045(4) 0.038(3) -0.014(3) -0.010(3) -0.009(3) C(2) 0.042(4) 0.037(3) 0.029(3) -0.015(3) 0.000(3) -0.005(3) C(3) 0.046(4) 0.040(3) 0.033(3) -0.016(3) -0.006(3) -0.007(3) C(4) 0.044(4) 0.056(4) 0.036(3) -0.020(3) -0.009(3) -0.006(3) C(5) 0.047(4) 0.038(3) 0.034(3) -0.008(3) -0.017(3) -0.004(3) C(6) 0.053(4) 0.067(4) 0.042(4) -0.018(4) -0.012(3) -0.016(3) C(7) 0.052(4) 0.081(5) 0.041(4) -0.012(4) -0.004(3) -0.018(4) C(8) 0.075(5) 0.093(6) 0.035(4) -0.018(5) -0.017(4) -0.017(4) C(9) 0.077(5) 0.088(6) 0.039(4) -0.011(4) -0.031(4) -0.019(4) C(10) 0.054(4) 0.062(4) 0.040(4) -0.014(3) -0.018(3) -0.012(3) C(11) 0.050(4) 0.061(4) 0.034(3) -0.023(4) -0.009(3) -0.009(3) C(12) 0.060(5) 0.089(6) 0.095(6) -0.016(4) -0.016(4) -0.051(5) C(13) 0.093(7) 0.124(8) 0.100(6) -0.056(6) -0.019(5) -0.054(6) C(14) 0.066(6) 0.123(8) 0.085(6) -0.038(6) -0.032(5) -0.012(6) C(15) 0.058(5) 0.087(6) 0.085(6) -0.008(5) -0.025(4) -0.005(5) C(16) 0.054(5) 0.069(5) 0.062(4) -0.020(4) -0.014(4) -0.012(4) C(17) 0.21(1) 0.041(5) 0.167(9) 0.004(6) -0.080(8) -0.022(6) C(18) 0.27(1) 0.062(6) 0.071(6) 0.022(7) -0.045(7) 0.019(5) C(19) 0.077(7) 0.097(8) 0.23(1) 0.013(6) -0.033(7) 0.046(8) C(20) 0.053(5) 0.105(7) 0.103(6) -0.015(5) -0.029(4) -0.005(5) C(21) 0.065(5) 0.115(7) 0.059(5) 0.006(5) 0.022(4) 0.004(5) C(22) 0.086(6) 0.085(6) 0.047(4) 0.000(5) 0.006(4) -0.009(4) C(23) 0.198(10) 0.073(6) 0.078(6) 0.001(6) -0.046(6) -0.047(5) C(24) 0.115(7) 0.097(6) 0.058(5) 0.002(5) -0.046(5) -0.011(4) C(25) 0.080(7) 0.083(7) 0.25(1) -0.038(5) 0.007(7) -0.069(8) C(26) 0.098(7) 0.066(6) 0.181(10) -0.034(5) 0.003(7) -0.066(6) C(27) 0.099(6) 0.050(5) 0.081(5) -0.004(4) 0.024(5) -0.025(4) C(28) 0.201(10) 0.043(5) 0.075(6) 0.024(5) -0.030(6) -0.010(4) C(29) 0.044(4) 0.032(3) 0.032(3) -0.011(3) -0.005(3) 0.003(3) C(30) 0.059(4) 0.041(4) 0.050(4) -0.007(3) -0.009(3) -0.012(3) C(31) 0.085(5) 0.042(4) 0.054(4) -0.006(4) 0.000(4) -0.021(3) C(32) 0.073(5) 0.051(5) 0.069(5) 0.012(4) -0.002(4) -0.010(4) C(33) 0.055(5) 0.070(5) 0.066(5) 0.004(4) -0.017(4) -0.003(4) C(34) 0.057(4) 0.049(4) 0.046(4) -0.001(3) -0.006(3) -0.010(3) C(35) 0.039(4) 0.034(3) 0.047(4) -0.006(3) -0.011(3) -0.005(3) C(36) 0.045(4) 0.050(4) 0.062(4) -0.010(3) -0.016(3) -0.015(3) C(37) 0.047(4) 0.054(4) 0.112(6) -0.017(3) -0.030(4) -0.020(5) C(38) 0.076(6) 0.053(5) 0.106(6) 0.001(4) -0.059(5) -0.033(5) C(39) 0.090(6) 0.057(5) 0.064(5) -0.013(4) -0.041(4) -0.012(4) C(40) 0.055(4) 0.037(4) 0.055(4) -0.007(3) -0.021(3) -0.007(3) C(41) 0.040(4) 0.036(3) 0.035(3) -0.010(3) -0.008(3) -0.012(3) C(42) 0.048(4) 0.034(3) 0.044(4) -0.011(3) -0.006(3) -0.007(3) C(43) 0.048(4) 0.052(4) 0.055(4) -0.013(3) 0.004(3) -0.018(3) C(44) 0.065(5) 0.057(4) 0.046(4) -0.027(4) 0.003(4) -0.003(3) C(45) 0.068(5) 0.053(4) 0.045(4) -0.016(4) -0.014(4) 0.006(3) C(46) 0.045(4) 0.047(4) 0.041(4) -0.007(3) -0.011(3) -0.006(3) C(47) 0.036(3) 0.033(3) 0.036(3) -0.009(3) -0.001(3) -0.010(3) C(48) 0.056(4) 0.040(4) 0.038(3) -0.005(3) -0.008(3) -0.006(3) C(49) 0.068(5) 0.049(4) 0.044(4) -0.004(4) 0.001(4) -0.001(3) C(50) 0.079(5) 0.072(5) 0.048(4) 0.009(4) -0.025(4) -0.007(4) C(51) 0.071(5) 0.067(5) 0.064(5) -0.009(4) -0.025(4) -0.021(4) C(52) 0.065(4) 0.047(4) 0.044(4) -0.014(3) -0.019(3) -0.006(3) B(1) 0.042(4) 0.036(4) 0.039(4) -0.013(3) -0.003(3) -0.007(3) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 4205 _refine_ls_number_parameters 523 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0534 _refine_ls_R_factor_obs 0.0534 _refine_ls_wR_factor_all 0.0433 _refine_ls_wR_factor_obs 0.0433 _refine_ls_goodness_of_fit_all 1.546 _refine_ls_goodness_of_fit_obs 1.546 _refine_ls_shift/esd_max 0.0020 _refine_ls_shift/esd_mean 0.0000 _refine_diff_density_min -0.56 _refine_diff_density_max 0.49 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe(1) P(1) 2.266(2) . . yes Fe(1) P(2) 2.140(2) . . yes Fe(1) P(3) 2.218(2) . . yes Fe(1) P(4) 2.280(2) . . yes Fe(1) C(1) 2.176(6) . . yes Fe(1) C(2) 2.071(5) . . yes Fe(1) C(3) 1.986(5) . . yes P(1) C(17) 1.816(8) . . yes P(1) C(18) 1.786(7) . . yes P(1) C(19) 1.823(9) . . yes P(2) C(20) 1.805(8) . . yes P(2) C(21) 1.840(7) . . yes P(2) C(25) 1.795(8) . . yes P(3) C(22) 1.817(7) . . yes P(3) C(23) 1.827(7) . . yes P(3) C(24) 1.835(7) . . yes P(4) C(26) 1.833(8) . . yes P(4) C(27) 1.807(6) . . yes P(4) C(28) 1.817(7) . . yes C(1) C(2) 1.250(7) . . yes C(1) C(11) 1.440(7) . . yes C(2) C(3) 1.380(7) . . yes C(3) C(4) 1.340(7) . . yes C(4) C(5) 1.460(7) . . yes C(4) H(4) 0.98 . . no C(5) C(6) 1.388(7) . . yes C(5) C(10) 1.398(7) . . yes C(6) C(7) 1.393(7) . . yes C(6) H(6) 0.98 . . no C(7) C(8) 1.368(8) . . yes C(7) H(7) 0.98 . . no C(8) C(9) 1.343(8) . . yes C(8) H(8) 0.98 . . no C(9) C(10) 1.385(8) . . yes C(9) H(9) 0.98 . . no C(10) H(10) 0.98 . . no C(11) C(12) 1.386(8) . . yes C(11) C(16) 1.364(8) . . yes C(12) C(13) 1.376(9) . . yes C(12) H(12) 0.98 . . no C(13) C(14) 1.37(1) . . yes C(13) H(13) 0.98 . . no C(14) C(15) 1.36(1) . . yes C(14) H(14) 0.98 . . no C(15) C(16) 1.386(9) . . yes C(15) H(15) 0.98 . . no C(16) H(16) 0.98 . . no C(17) H(17a) 0.98 . . no C(17) H(17b) 0.98 . . no C(17) H(17c) 0.98 . . no C(18) H(18a) 0.98 . . no C(18) H(18b) 0.98 . . no C(18) H(18c) 0.98 . . no C(19) C(20) 1.52(1) . . yes C(19) H(19a) 0.98 . . no C(19) H(19b) 0.98 . . no C(20) H(20a) 0.98 . . no C(20) H(20b) 0.98 . . no C(21) C(22) 1.53(1) . . yes C(21) H(21a) 0.98 . . no C(21) H(21b) 0.98 . . no C(22) H(22a) 0.98 . . no C(22) H(22b) 0.98 . . no C(23) H(23c) 0.98 . . no C(23) H(23a) 0.98 . . no C(23) H(23b) 0.98 . . no C(24) H(24c) 0.98 . . no C(24) H(24a) 0.98 . . no C(24) H(24b) 0.98 . . no C(25) C(26) 1.39(1) . . yes C(25) H(25a) 0.98 . . no C(25) H(25b) 0.98 . . no C(26) H(26a) 0.98 . . no C(26) H(26b) 0.98 . . no C(27) H(27a) 0.98 . . no C(27) H(27b) 0.98 . . no C(27) H(27c) 0.98 . . no C(28) H(28a) 0.98 . . no C(28) H(28b) 0.98 . . no C(28) H(28c) 0.98 . . no C(29) C(30) 1.398(7) . . yes C(29) C(34) 1.389(7) . . yes C(29) B(1) 1.640(8) . . yes C(30) C(31) 1.378(8) . . yes C(30) H(30) 0.98 . . no C(31) C(32) 1.371(9) . . yes C(31) H(31) 0.98 . . no C(32) C(33) 1.366(9) . . yes C(32) H(32) 0.98 . . no C(33) C(34) 1.385(8) . . yes C(33) H(33) 0.98 . . no C(34) H(34) 0.98 . . no C(35) C(36) 1.397(7) . . yes C(35) C(40) 1.403(7) . . yes C(35) B(1) 1.650(8) . . yes C(36) C(37) 1.385(8) . . yes C(36) H(36) 0.98 . . no C(37) C(38) 1.361(9) . . yes C(37) H(37) 0.98 . . no C(38) C(39) 1.362(9) . . yes C(38) H(38) 0.98 . . no C(39) C(40) 1.397(8) . . yes C(39) H(39) 0.98 . . no C(40) H(40) 0.98 . . no C(41) C(42) 1.395(7) . . yes C(41) C(46) 1.393(7) . . yes C(41) B(1) 1.646(8) . . yes C(42) C(43) 1.390(7) . . yes C(42) H(42) 0.98 . . no C(43) C(44) 1.368(8) . . yes C(43) H(43) 0.98 . . no C(44) C(45) 1.364(8) . . yes C(44) H(44) 0.98 . . no C(45) C(46) 1.390(7) . . yes C(45) H(45) 0.98 . . no C(46) H(46) 0.98 . . no C(47) C(48) 1.401(7) . . yes C(47) C(52) 1.392(7) . . yes C(47) B(1) 1.643(8) . . yes C(48) C(49) 1.384(8) . . yes C(48) H(48) 0.98 . . no C(49) C(50) 1.375(9) . . yes C(49) H(49) 0.98 . . no C(50) C(51) 1.376(9) . . yes C(50) H(50) 0.98 . . no C(51) C(52) 1.376(8) . . yes C(51) H(51) 0.98 . . no C(52) H(52) 0.98 . . no #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P(1) Fe(1) P(2) 83.32(7) . . . yes P(1) Fe(1) P(3) 99.38(7) . . . yes P(1) Fe(1) P(4) 160.91(7) . . . yes P(1) Fe(1) C(1) 94.8(2) . . . yes P(1) Fe(1) C(2) 91.0(2) . . . yes P(1) Fe(1) C(3) 86.0(2) . . . yes P(2) Fe(1) P(3) 87.45(8) . . . yes P(2) Fe(1) P(4) 83.58(7) . . . yes P(2) Fe(1) C(1) 176.2(2) . . . yes P(2) Fe(1) C(2) 142.4(2) . . . yes P(2) Fe(1) C(3) 102.8(2) . . . yes P(3) Fe(1) P(4) 93.84(7) . . . yes P(3) Fe(1) C(1) 96.1(2) . . . yes P(3) Fe(1) C(2) 130.1(2) . . . yes P(3) Fe(1) C(3) 169.0(2) . . . yes P(4) Fe(1) C(1) 97.5(2) . . . yes P(4) Fe(1) C(2) 91.0(2) . . . yes P(4) Fe(1) C(3) 83.4(2) . . . yes C(1) Fe(1) C(2) 34.1(2) . . . yes C(1) Fe(1) C(3) 73.8(2) . . . yes C(2) Fe(1) C(3) 39.7(2) . . . yes Fe(1) P(1) C(17) 126.3(3) . . . yes Fe(1) P(1) C(18) 118.1(3) . . . yes Fe(1) P(1) C(19) 108.9(3) . . . yes C(17) P(1) C(18) 96.9(4) . . . yes C(17) P(1) C(19) 99.3(5) . . . yes C(18) P(1) C(19) 103.9(5) . . . yes Fe(1) P(2) C(20) 114.0(3) . . . yes Fe(1) P(2) C(21) 110.8(3) . . . yes Fe(1) P(2) C(25) 113.3(3) . . . yes C(20) P(2) C(21) 103.5(4) . . . yes C(20) P(2) C(25) 108.9(4) . . . yes C(21) P(2) C(25) 105.7(4) . . . yes Fe(1) P(3) C(22) 107.4(2) . . . yes Fe(1) P(3) C(23) 123.2(3) . . . yes Fe(1) P(3) C(24) 119.8(2) . . . yes C(22) P(3) C(23) 100.7(4) . . . yes C(22) P(3) C(24) 104.4(3) . . . yes C(23) P(3) C(24) 98.6(4) . . . yes Fe(1) P(4) C(26) 106.1(3) . . . yes Fe(1) P(4) C(27) 117.8(2) . . . yes Fe(1) P(4) C(28) 128.1(3) . . . yes C(26) P(4) C(27) 103.3(4) . . . yes C(26) P(4) C(28) 100.0(4) . . . yes C(27) P(4) C(28) 98.1(3) . . . yes Fe(1) C(1) C(2) 68.3(3) . . . yes Fe(1) C(1) C(11) 140.7(4) . . . yes C(2) C(1) C(11) 150.7(6) . . . yes Fe(1) C(2) C(1) 77.5(4) . . . yes Fe(1) C(2) C(3) 66.8(3) . . . yes C(1) C(2) C(3) 144.4(6) . . . yes Fe(1) C(3) C(2) 73.5(3) . . . yes Fe(1) C(3) C(4) 149.7(4) . . . yes C(2) C(3) C(4) 136.7(5) . . . yes C(3) C(4) C(5) 126.4(5) . . . yes C(3) C(4) H(4) 116.8 . . . no C(5) C(4) H(4) 116.8 . . . no C(4) C(5) C(6) 124.6(5) . . . yes C(4) C(5) C(10) 118.6(5) . . . yes C(6) C(5) C(10) 116.8(5) . . . yes C(5) C(6) C(7) 121.9(5) . . . yes C(5) C(6) H(6) 119.0 . . . no C(7) C(6) H(6) 119.0 . . . no C(6) C(7) C(8) 119.1(6) . . . yes C(6) C(7) H(7) 120.5 . . . no C(8) C(7) H(7) 120.5 . . . no C(7) C(8) C(9) 120.4(6) . . . yes C(7) C(8) H(8) 119.8 . . . no C(9) C(8) H(8) 119.8 . . . no C(8) C(9) C(10) 121.4(6) . . . yes C(8) C(9) H(9) 119.3 . . . no C(10) C(9) H(9) 119.3 . . . no C(5) C(10) C(9) 120.4(6) . . . yes C(5) C(10) H(10) 119.8 . . . no C(9) C(10) H(10) 119.8 . . . no C(1) C(11) C(12) 120.2(6) . . . yes C(1) C(11) C(16) 122.1(6) . . . yes C(12) C(11) C(16) 117.7(6) . . . yes C(11) C(12) C(13) 120.3(7) . . . yes C(11) C(12) H(12) 119.8 . . . no C(13) C(12) H(12) 119.8 . . . no C(12) C(13) C(14) 120.7(7) . . . yes C(12) C(13) H(13) 119.6 . . . no C(14) C(13) H(13) 119.7 . . . no C(13) C(14) C(15) 119.7(7) . . . yes C(13) C(14) H(14) 120.1 . . . no C(15) C(14) H(14) 120.1 . . . no C(14) C(15) C(16) 119.5(7) . . . yes C(14) C(15) H(15) 120.2 . . . no C(16) C(15) H(15) 120.2 . . . no C(11) C(16) C(15) 121.9(6) . . . yes C(11) C(16) H(16) 119.0 . . . no C(15) C(16) H(16) 119.0 . . . no P(1) C(17) H(17a) 109.5 . . . no P(1) C(17) H(17b) 109.4 . . . no P(1) C(17) H(17c) 109.5 . . . no H(17a) C(17) H(17b) 109.5 . . . no H(17a) C(17) H(17c) 109.5 . . . no H(17b) C(17) H(17c) 109.4 . . . no P(1) C(18) H(18a) 109.4 . . . no P(1) C(18) H(18b) 109.4 . . . no P(1) C(18) H(18c) 109.4 . . . no H(18a) C(18) H(18b) 109.6 . . . no H(18a) C(18) H(18c) 109.5 . . . no H(18b) C(18) H(18c) 109.6 . . . no P(1) C(19) C(20) 110.8(6) . . . yes P(1) C(19) H(19a) 109.0 . . . no P(1) C(19) H(19b) 109.2 . . . no C(20) C(19) H(19a) 109.2 . . . no C(20) C(19) H(19b) 109.3 . . . no H(19a) C(19) H(19b) 109.3 . . . no P(2) C(20) C(19) 105.1(5) . . . yes P(2) C(20) H(20a) 110.5 . . . no P(2) C(20) H(20b) 110.5 . . . no C(19) C(20) H(20a) 110.5 . . . no C(19) C(20) H(20b) 110.6 . . . no H(20a) C(20) H(20b) 109.5 . . . no P(2) C(21) C(22) 109.6(5) . . . yes P(2) C(21) H(21a) 109.4 . . . no P(2) C(21) H(21b) 109.4 . . . no C(22) C(21) H(21a) 109.4 . . . no C(22) C(21) H(21b) 109.5 . . . no H(21a) C(21) H(21b) 109.4 . . . no P(3) C(22) C(21) 109.7(5) . . . yes P(3) C(22) H(22a) 109.4 . . . no P(3) C(22) H(22b) 109.4 . . . no C(21) C(22) H(22a) 109.4 . . . no C(21) C(22) H(22b) 109.4 . . . no H(22a) C(22) H(22b) 109.5 . . . no P(3) C(23) H(23c) 109.5 . . . no P(3) C(23) H(23a) 109.5 . . . no P(3) C(23) H(23b) 109.5 . . . no H(23c) C(23) H(23a) 109.5 . . . no H(23c) C(23) H(23b) 109.4 . . . no H(23a) C(23) H(23b) 109.5 . . . no P(3) C(24) H(24c) 109.5 . . . no P(3) C(24) H(24a) 109.5 . . . no P(3) C(24) H(24b) 109.5 . . . no H(24c) C(24) H(24a) 109.4 . . . no H(24c) C(24) H(24b) 109.4 . . . no H(24a) C(24) H(24b) 109.5 . . . no P(2) C(25) C(26) 113.3(6) . . . yes P(2) C(25) H(25a) 108.5 . . . no P(2) C(25) H(25b) 108.5 . . . no C(26) C(25) H(25a) 108.5 . . . no C(26) C(25) H(25b) 108.5 . . . no H(25a) C(25) H(25b) 109.4 . . . no P(4) C(26) C(25) 117.6(6) . . . yes P(4) C(26) H(26a) 107.4 . . . no P(4) C(26) H(26b) 107.4 . . . no C(25) C(26) H(26a) 107.4 . . . no C(25) C(26) H(26b) 107.4 . . . no H(26a) C(26) H(26b) 109.5 . . . no P(4) C(27) H(27a) 109.5 . . . no P(4) C(27) H(27b) 109.5 . . . no P(4) C(27) H(27c) 109.4 . . . no H(27a) C(27) H(27b) 109.5 . . . no H(27a) C(27) H(27c) 109.5 . . . no H(27b) C(27) H(27c) 109.4 . . . no P(4) C(28) H(28a) 109.5 . . . no P(4) C(28) H(28b) 109.4 . . . no P(4) C(28) H(28c) 109.4 . . . no H(28a) C(28) H(28b) 109.5 . . . no H(28a) C(28) H(28c) 109.5 . . . no H(28b) C(28) H(28c) 109.4 . . . no C(30) C(29) C(34) 114.0(5) . . . yes C(30) C(29) B(1) 122.1(5) . . . yes C(34) C(29) B(1) 123.4(5) . . . yes C(29) C(30) C(31) 123.6(6) . . . yes C(29) C(30) H(30) 118.2 . . . no C(31) C(30) H(30) 118.2 . . . no C(30) C(31) C(32) 119.8(6) . . . yes C(30) C(31) H(31) 120.1 . . . no C(32) C(31) H(31) 120.1 . . . no C(31) C(32) C(33) 119.1(6) . . . yes C(31) C(32) H(32) 120.5 . . . no C(33) C(32) H(32) 120.5 . . . no C(32) C(33) C(34) 120.2(6) . . . yes C(32) C(33) H(33) 119.9 . . . no C(34) C(33) H(33) 119.9 . . . no C(29) C(34) C(33) 123.2(6) . . . yes C(29) C(34) H(34) 118.4 . . . no C(33) C(34) H(34) 118.4 . . . no C(36) C(35) C(40) 115.1(5) . . . yes C(36) C(35) B(1) 122.1(5) . . . yes C(40) C(35) B(1) 122.8(5) . . . yes C(35) C(36) C(37) 122.6(6) . . . yes C(35) C(36) H(36) 118.7 . . . no C(37) C(36) H(36) 118.7 . . . no C(36) C(37) C(38) 120.6(6) . . . yes C(36) C(37) H(37) 119.7 . . . no C(38) C(37) H(37) 119.7 . . . no C(37) C(38) C(39) 119.2(6) . . . yes C(37) C(38) H(38) 120.4 . . . no C(39) C(38) H(38) 120.4 . . . no C(38) C(39) C(40) 120.8(6) . . . yes C(38) C(39) H(39) 119.6 . . . no C(40) C(39) H(39) 119.6 . . . no C(35) C(40) C(39) 121.7(6) . . . yes C(35) C(40) H(40) 119.1 . . . no C(39) C(40) H(40) 119.1 . . . no C(42) C(41) C(46) 114.6(5) . . . yes C(42) C(41) B(1) 122.4(5) . . . yes C(46) C(41) B(1) 122.7(5) . . . yes C(41) C(42) C(43) 122.5(5) . . . yes C(41) C(42) H(42) 118.7 . . . no C(43) C(42) H(42) 118.7 . . . no C(42) C(43) C(44) 120.3(6) . . . yes C(42) C(43) H(43) 119.8 . . . no C(44) C(43) H(43) 119.8 . . . no C(43) C(44) C(45) 119.4(6) . . . yes C(43) C(44) H(44) 120.3 . . . no C(45) C(44) H(44) 120.3 . . . no C(44) C(45) C(46) 119.7(6) . . . yes C(44) C(45) H(45) 120.2 . . . no C(46) C(45) H(45) 120.1 . . . no C(41) C(46) C(45) 123.3(6) . . . yes C(41) C(46) H(46) 118.3 . . . no C(45) C(46) H(46) 118.3 . . . no C(48) C(47) C(52) 113.4(5) . . . yes C(48) C(47) B(1) 124.2(5) . . . yes C(52) C(47) B(1) 122.3(5) . . . yes C(47) C(48) C(49) 123.2(6) . . . yes C(47) C(48) H(48) 118.4 . . . no C(49) C(48) H(48) 118.4 . . . no C(48) C(49) C(50) 120.8(6) . . . yes C(48) C(49) H(49) 119.6 . . . no C(50) C(49) H(49) 119.6 . . . no C(49) C(50) C(51) 117.9(6) . . . yes C(49) C(50) H(50) 121.1 . . . no C(51) C(50) H(50) 121.0 . . . no C(50) C(51) C(52) 120.3(6) . . . yes C(50) C(51) H(51) 119.8 . . . no C(52) C(51) H(51) 119.8 . . . no C(47) C(52) C(51) 124.3(6) . . . yes C(47) C(52) H(52) 117.9 . . . no C(51) C(52) H(52) 117.9 . . . no C(29) B(1) C(35) 109.7(5) . . . yes C(29) B(1) C(41) 107.3(4) . . . yes C(29) B(1) C(47) 108.8(4) . . . yes C(35) B(1) C(41) 108.0(4) . . . yes C(35) B(1) C(47) 111.3(4) . . . yes C(41) B(1) C(47) 111.6(5) . . . yes #------------------------------------------------------------------------------ loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag C(4) C(44) 3.901(8) . . no C(6) C(43) 3.823(9) . 2_666 no C(6) C(17) 3.84(1) . 2_676 no C(7) C(17) 3.68(1) . 2_676 no C(7) C(51) 3.896(9) . 2_666 no C(7) C(42) 3.977(9) . 2_666 no C(8) C(28) 3.78(1) . 2_666 no C(8) C(24) 3.932(9) . 1_554 no C(9) C(37) 3.75(1) . 2_566 no C(9) C(36) 3.905(9) . 2_566 no C(9) C(28) 3.97(1) . 2_666 no C(10) C(37) 3.345(9) . 2_566 no C(10) C(36) 3.694(8) . 2_566 no C(10) C(38) 3.770(9) . 2_566 no C(10) C(44) 3.901(8) . . no C(11) C(18) 3.69(1) . 2_676 no C(12) C(18) 3.55(1) . 2_676 no C(13) C(18) 3.69(1) . 2_676 no C(13) C(37) 3.939(9) . 1_665 no C(14) C(18) 3.94(1) . 2_676 no C(14) C(50) 3.95(1) . 2_667 no C(14) C(37) 3.96(1) . 1_665 no C(14) C(38) 3.97(1) . 1_665 no C(15) C(32) 3.55(1) . 1_655 no C(15) C(33) 3.79(1) . 1_655 no C(15) C(39) 3.96(1) . 2_666 no C(16) C(43) 3.747(9) . 2_666 no C(16) C(33) 3.768(9) . 1_655 no C(16) C(32) 3.87(1) . 1_655 no C(16) C(18) 3.91(1) . 2_676 no C(17) C(48) 3.82(1) . 1_565 no C(17) C(42) 3.907(9) . 1_565 no C(17) C(47) 3.95(1) . 1_565 no C(19) C(38) 3.63(1) . 1_565 no C(19) C(39) 3.69(1) . 1_565 no C(19) C(37) 3.73(1) . 1_565 no C(19) C(40) 3.84(1) . 1_565 no C(19) C(36) 3.91(1) . 1_565 no C(19) C(48) 3.95(1) . 1_565 no C(19) C(35) 3.98(1) . 1_565 no C(20) C(38) 3.97(1) . 1_565 no C(21) C(48) 3.556(9) . 2_567 no C(21) C(30) 3.614(9) . 2_567 no C(21) C(49) 3.764(9) . 2_567 no C(21) C(29) 3.852(8) . 2_567 no C(21) C(47) 3.880(8) . 2_567 no C(21) C(31) 3.98(1) . 2_567 no C(22) C(29) 3.618(8) . 2_567 no C(22) C(30) 3.632(9) . 2_567 no C(22) C(34) 3.654(9) . 2_567 no C(22) C(31) 3.726(9) . 2_567 no C(22) C(33) 3.735(9) . 2_567 no C(22) C(32) 3.78(1) . 2_567 no C(23) C(49) 3.74(1) . 1_565 no C(23) C(50) 3.87(1) . 1_565 no C(25) C(46) 3.86(1) . . no C(25) C(30) 3.926(9) . . no C(25) C(45) 3.98(1) . . no C(26) C(43) 3.70(1) . . no C(26) C(42) 3.711(9) . . no C(26) C(44) 3.79(1) . . no C(26) C(41) 3.848(9) . . no C(26) C(46) 3.90(1) . . no C(26) C(45) 3.90(1) . . no C(26) C(52) 3.979(9) . . no C(27) C(44) 3.859(9) . 2_666 no C(27) C(43) 3.862(9) . 2_666 no C(27) C(43) 3.96(1) . . no C(28) C(32) 3.94(1) . 2_567 no C(31) C(51) 3.918(9) . 2_567 no C(34) C(45) 3.987(8) . 2_566 no C(45) C(46) 3.829(8) . 2_566 no C(46) C(46) 3.91(1) . 2_566 no #------------------------------------------------------------------------------ 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Fe(1) P(1) C(19) C(20) . . . . -31.0(8) no Fe(1) P(2) C(20) C(19) . . . . -41.9(7) no Fe(1) P(2) C(21) C(22) . . . . -26.6(6) no Fe(1) P(2) C(25) C(26) . . . . 17(1) no Fe(1) P(3) C(22) C(21) . . . . -38.7(6) no Fe(1) P(4) C(26) C(25) . . . . -18(1) no Fe(1) C(1) C(2) C(3) . . . . 0.6(9) no Fe(1) C(1) C(11) C(12) . . . . -59(1) no Fe(1) C(1) C(11) C(16) . . . . 122.1(7) no Fe(1) C(2) C(1) C(11) . . . . 174(1) no Fe(1) C(2) C(3) C(4) . . . . 177.5(8) no Fe(1) C(3) C(2) C(1) . . . . -0.7(9) no Fe(1) C(3) C(4) C(5) . . . . 174.4(6) no P(1) Fe(1) P(2) C(20) . . . . 19.0(3) no P(1) Fe(1) P(2) C(21) . . . . -97.3(3) no P(1) Fe(1) P(2) C(25) . . . . 144.2(4) no P(1) Fe(1) P(3) C(22) . . . . 100.6(3) no P(1) Fe(1) P(3) C(23) . . . . -15.3(4) no P(1) Fe(1) P(3) C(24) . . . . -140.8(3) no P(1) Fe(1) P(4) C(26) . . . . -25.9(4) no P(1) Fe(1) P(4) C(27) . . . . 89.1(4) no P(1) Fe(1) P(4) C(28) . . . . -143.0(4) no P(1) Fe(1) C(1) C(2) . . . . -84.7(4) no P(1) Fe(1) C(1) C(11) . . . . 99.6(7) no P(1) Fe(1) C(2) C(1) . . . . 97.1(4) no P(1) Fe(1) C(2) C(3) . . . . -82.6(3) no P(1) Fe(1) C(3) C(2) . . . . 96.4(3) no P(1) Fe(1) C(3) C(4) . . . . -80.2(9) no P(1) C(19) C(20) P(2) . . . . 43.7(8) no P(2) Fe(1) P(1) C(17) . . . . 121.9(4) no P(2) Fe(1) P(1) C(18) . . . . -113.9(4) no P(2) Fe(1) P(1) C(19) . . . . 4.2(4) no P(2) Fe(1) P(3) C(22) . . . . 17.8(3) no P(2) Fe(1) P(3) C(23) . . . . -98.1(4) no P(2) Fe(1) P(3) C(24) . . . . 136.4(3) no P(2) Fe(1) P(4) C(26) . . . . 21.0(3) no P(2) Fe(1) P(4) C(27) . . . . 136.0(3) no P(2) Fe(1) P(4) C(28) . . . . -96.1(4) no P(2) Fe(1) C(1) C(2) . . . . -25(3) no P(2) Fe(1) C(1) C(11) . . . . 159(2) no P(2) Fe(1) C(2) C(1) . . . . 177.3(3) no P(2) Fe(1) C(2) C(3) . . . . -2.3(5) no P(2) Fe(1) C(3) C(2) . . . . 178.6(3) no P(2) Fe(1) C(3) C(4) . . . . 2.0(9) no P(2) C(21) C(22) P(3) . . . . 41.0(7) no P(2) C(25) C(26) P(4) . . . . 2(1) no P(3) Fe(1) P(1) C(17) . . . . 35.6(4) no P(3) Fe(1) P(1) C(18) . . . . 159.8(4) no P(3) Fe(1) P(1) C(19) . . . . -82.1(4) no P(3) Fe(1) P(2) C(20) . . . . 118.7(3) no P(3) Fe(1) P(2) C(21) . . . . 2.5(3) no P(3) Fe(1) P(2) C(25) . . . . -116.1(4) no P(3) Fe(1) P(4) C(26) . . . . 108.0(3) no P(3) Fe(1) P(4) C(27) . . . . -137.0(3) no P(3) Fe(1) P(4) C(28) . . . . -9.1(4) no P(3) Fe(1) C(1) C(2) . . . . 175.3(3) no P(3) Fe(1) C(1) C(11) . . . . -0.4(7) no P(3) Fe(1) C(2) C(1) . . . . -6.1(4) no P(3) Fe(1) C(2) C(3) . . . . 174.3(3) no P(3) Fe(1) C(3) C(2) . . . . -24(1) no P(3) Fe(1) C(3) C(4) . . . . 159.9(6) no P(4) Fe(1) P(1) C(17) . . . . 168.8(4) no P(4) Fe(1) P(1) C(18) . . . . -67.0(5) no P(4) Fe(1) P(1) C(19) . . . . 51.1(5) no P(4) Fe(1) P(2) C(20) . . . . -147.1(3) no P(4) Fe(1) P(2) C(21) . . . . 96.6(3) no P(4) Fe(1) P(2) C(25) . . . . -21.9(4) no P(4) Fe(1) P(3) C(22) . . . . -65.6(3) no P(4) Fe(1) P(3) C(23) . . . . 178.5(4) no P(4) Fe(1) P(3) C(24) . . . . 53.0(3) no P(4) Fe(1) C(1) C(2) . . . . 80.6(4) no P(4) Fe(1) C(1) C(11) . . . . -95.1(7) no P(4) Fe(1) C(2) C(1) . . . . -101.9(4) no P(4) Fe(1) C(2) C(3) . . . . 78.5(3) no P(4) Fe(1) C(3) C(2) . . . . -99.6(3) no P(4) Fe(1) C(3) C(4) . . . . 83.8(9) no C(1) Fe(1) P(1) C(17) . . . . -61.4(5) no C(1) Fe(1) P(1) C(18) . . . . 62.8(5) no C(1) Fe(1) P(1) C(19) . . . . -179.1(4) no C(1) Fe(1) P(2) C(20) . . . . -41(3) no C(1) Fe(1) P(2) C(21) . . . . -157(3) no C(1) Fe(1) P(2) C(25) . . . . 84(3) no C(1) Fe(1) P(3) C(22) . . . . -163.5(3) no C(1) Fe(1) P(3) C(23) . . . . 80.6(4) no C(1) Fe(1) P(3) C(24) . . . . -44.9(3) no C(1) Fe(1) P(4) C(26) . . . . -155.4(3) no C(1) Fe(1) P(4) C(27) . . . . -40.4(3) no C(1) Fe(1) P(4) C(28) . . . . 87.6(4) no C(1) Fe(1) C(2) C(3) . . . . -179.6(6) no C(1) Fe(1) C(3) C(2) . . . . 0.2(3) no C(1) Fe(1) C(3) C(4) . . . . -176(1) no C(1) C(2) Fe(1) C(3) . . . . 179.6(6) no C(1) C(2) C(3) C(4) . . . . 176.8(8) no C(1) C(11) C(12) C(13) . . . . -179.4(7) no C(1) C(11) C(16) C(15) . . . . -179.7(6) no C(2) Fe(1) P(1) C(17) . . . . -95.3(5) no C(2) Fe(1) P(1) C(18) . . . . 28.8(5) no C(2) Fe(1) P(1) C(19) . . . . 147.0(4) no C(2) Fe(1) P(2) C(20) . . . . -63.9(4) no C(2) Fe(1) P(2) C(21) . . . . 179.8(4) no C(2) Fe(1) P(2) C(25) . . . . 61.3(5) no C(2) Fe(1) P(3) C(22) . . . . -160.1(3) no C(2) Fe(1) P(3) C(23) . . . . 84.0(4) no C(2) Fe(1) P(3) C(24) . . . . -41.5(4) no C(2) Fe(1) P(4) C(26) . . . . -121.8(3) no C(2) Fe(1) P(4) C(27) . . . . -6.8(3) no C(2) Fe(1) P(4) C(28) . . . . 121.2(4) no C(2) Fe(1) C(1) C(11) . . . . -175.7(9) no C(2) Fe(1) C(3) C(4) . . . . -177(1) no C(2) C(1) Fe(1) C(3) . . . . -0.3(4) no C(2) C(1) C(11) C(12) . . . . 129(1) no C(2) C(1) C(11) C(16) . . . . -50(2) no C(2) C(3) C(4) C(5) . . . . -1(1) no C(3) Fe(1) P(1) C(17) . . . . -134.8(5) no C(3) Fe(1) P(1) C(18) . . . . -10.6(5) no C(3) Fe(1) P(1) C(19) . . . . 107.6(5) no C(3) Fe(1) P(2) C(20) . . . . -65.4(3) no C(3) Fe(1) P(2) C(21) . . . . 178.3(3) no C(3) Fe(1) P(2) C(25) . . . . 59.8(4) no C(3) Fe(1) P(3) C(22) . . . . -140.6(9) no C(3) Fe(1) P(3) C(23) . . . . 103.5(9) no C(3) Fe(1) P(3) C(24) . . . . -22(1) no C(3) Fe(1) P(4) C(26) . . . . -82.7(4) no C(3) Fe(1) P(4) C(27) . . . . 32.3(3) no C(3) Fe(1) P(4) C(28) . . . . 160.2(4) no C(3) Fe(1) C(1) C(11) . . . . -175.9(7) no C(3) C(2) C(1) C(11) . . . . 175.0(9) no C(3) C(4) C(5) C(6) . . . . -3(1) no C(3) C(4) C(5) C(10) . . . . 178.5(6) no C(4) C(5) C(6) C(7) . . . . -178.6(6) no C(4) C(5) C(10) C(9) . . . . 178.7(6) no C(5) C(6) C(7) C(8) . . . . 1(1) no C(5) C(10) C(9) C(8) . . . . -1(1) no C(6) C(5) C(10) C(9) . . . . 0.0(9) no C(6) C(7) C(8) C(9) . . . . -2(1) no C(7) C(6) C(5) C(10) . . . . 0.0(9) no C(7) C(8) C(9) C(10) . . . . 2(1) no C(11) C(12) C(13) C(14) . . . . 0(1) no C(11) C(16) C(15) C(14) . . . . -2(1) no C(12) C(11) C(16) C(15) . . . . 2(1) no C(12) C(13) C(14) C(15) . . . . -1(1) no C(13) C(12) C(11) C(16) . . . . -1(1) no C(13) C(14) C(15) C(16) . . . . 2(1) no C(17) P(1) C(19) C(20) . . . . -164.8(7) no C(18) P(1) C(19) C(20) . . . . 95.7(7) no C(19) C(20) P(2) C(21) . . . . 78.6(7) no C(19) C(20) P(2) C(25) . . . . -169.4(7) no C(20) P(2) C(21) C(22) . . . . -149.2(6) no C(20) P(2) C(25) C(26) . . . . 145.2(8) no C(21) P(2) C(25) C(26) . . . . -104.2(9) no C(21) C(22) P(3) C(23) . . . . 91.3(6) no C(21) C(22) P(3) C(24) . . . . -166.9(5) no C(22) C(21) P(2) C(25) . . . . 96.4(6) no C(25) C(26) P(4) C(27) . . . . -142.4(9) no C(25) C(26) P(4) C(28) . . . . 116.7(9) no C(29) C(30) C(31) C(32) . . . . 0(1) no C(29) C(34) C(33) C(32) . . . . 1(1) no C(29) B(1) C(35) C(36) . . . . -55.2(7) no C(29) B(1) C(35) C(40) . . . . 125.9(5) no C(29) B(1) C(41) C(42) . . . . 154.5(5) no C(29) B(1) C(41) C(46) . . . . -30.8(7) no C(29) B(1) C(47) C(48) . . . . 96.6(6) no C(29) B(1) C(47) C(52) . . . . -80.4(6) no C(30) C(29) C(34) C(33) . . . . -1.5(9) no C(30) C(29) B(1) C(35) . . . . 166.8(5) no C(30) C(29) B(1) C(41) . . . . -76.1(6) no C(30) C(29) B(1) C(47) . . . . 44.8(7) no C(30) C(31) C(32) C(33) . . . . 0(1) no C(31) C(30) C(29) C(34) . . . . 1.0(9) no C(31) C(30) C(29) B(1) . . . . 173.1(5) no C(31) C(32) C(33) C(34) . . . . 0(1) no C(33) C(34) C(29) B(1) . . . . -173.5(6) no C(34) C(29) B(1) C(35) . . . . -21.8(7) no C(34) C(29) B(1) C(41) . . . . 95.3(6) no C(34) C(29) B(1) C(47) . . . . -143.8(5) no C(35) C(36) C(37) C(38) . . . . -2(1) no C(35) C(40) C(39) C(38) . . . . -1(1) no C(35) B(1) C(41) C(42) . . . . -87.3(6) no C(35) B(1) C(41) C(46) . . . . 87.4(6) no C(35) B(1) C(47) C(48) . . . . -24.5(7) no C(35) B(1) C(47) C(52) . . . . 158.6(5) no C(36) C(35) C(40) C(39) . . . . 0.0(9) no C(36) C(35) B(1) C(41) . . . . -171.8(5) no C(36) C(35) B(1) C(47) . . . . 65.3(7) no C(36) C(37) C(38) C(39) . . . . 1(1) no C(37) C(36) C(35) C(40) . . . . 1.9(9) no C(37) C(36) C(35) B(1) . . . . -177.1(6) no C(37) C(38) C(39) C(40) . . . . 1(1) no C(39) C(40) C(35) B(1) . . . . 179.0(5) no C(40) C(35) B(1) C(41) . . . . 9.2(7) no C(40) C(35) B(1) C(47) . . . . -113.6(6) no C(41) C(42) C(43) C(44) . . . . 0.5(9) no C(41) C(46) C(45) C(44) . . . . -2(1) no C(41) B(1) C(47) C(48) . . . . -145.3(5) no C(41) B(1) C(47) C(52) . . . . 37.8(7) no C(42) C(41) C(46) C(45) . . . . 1.1(8) no C(42) C(41) B(1) C(47) . . . . 35.4(7) no C(42) C(43) C(44) C(45) . . . . -1(1) no C(43) C(42) C(41) C(46) . . . . -0.5(8) no C(43) C(42) C(41) B(1) . . . . 174.6(5) no C(43) C(44) C(45) C(46) . . . . 2(1) no C(45) C(46) C(41) B(1) . . . . -173.9(5) no C(46) C(41) B(1) C(47) . . . . -149.9(5) no C(47) C(48) C(49) C(50) . . . . -1(1) no C(47) C(52) C(51) C(50) . . . . 0(1) no C(48) C(47) C(52) C(51) . . . . -1.0(9) no C(48) C(49) C(50) C(51) . . . . 0(1) no C(49) C(48) C(47) C(52) . . . . 1.4(8) no C(49) C(48) C(47) B(1) . . . . -175.8(5) no C(49) C(50) C(51) C(52) . . . . 1(1) no C(51) C(52) C(47) B(1) . . . . 176.3(6) no #------------------------------------------------------------------------------