# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_shelxl _database_code_depnum_ccdc_archive 'CCDC 898304' #TrackingRef '1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C26 H21 Fe2 O5 P Te2' _chemical_formula_sum 'C26 H21 Fe2 O5 P Te2' _chemical_formula_weight 811.30 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' O O 0.0106 0.0060 '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' Te Te -0.5308 1.6751 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.2220(10) _cell_length_b 11.4110(13) _cell_length_c 13.8480(15) _cell_angle_alpha 69.674(8) _cell_angle_beta 85.100(10) _cell_angle_gamma 77.068(9) _cell_volume 1331.8(3) _cell_formula_units_Z 2 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 4525 _cell_measurement_theta_min 1.90 _cell_measurement_theta_max 28.00 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.023 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 776 _exptl_absorpt_coefficient_mu 3.332 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8783 _exptl_absorpt_correction_T_max 0.9364 _exptl_absorpt_process_details CrystalClear _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator multilayer _diffrn_measurement_device_type 'Rigaku Saturn724 CCD camera' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 17026 _diffrn_reflns_av_R_equivalents 0.0380 _diffrn_reflns_av_sigmaI/netI 0.0520 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.57 _diffrn_reflns_theta_max 27.85 _reflns_number_total 6259 _reflns_number_gt 5312 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r2' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r2' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'CrystalStructure 4.0' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2009)' _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^)+(0.0223P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6259 _refine_ls_number_parameters 325 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0467 _refine_ls_R_factor_gt 0.0360 _refine_ls_wR_factor_ref 0.0607 _refine_ls_wR_factor_gt 0.0569 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _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 Te1 Te 1.06264(2) 0.47291(2) 0.855769(17) 0.01724(6) Uani 1 1 d . . . Te2 Te 0.97073(3) 0.67178(2) 0.605057(17) 0.01971(7) Uani 1 1 d . . . Fe1 Fe 0.83533(5) 0.64624(5) 0.77707(4) 0.01426(11) Uani 1 1 d . . . Fe2 Fe 0.92649(5) 0.45008(5) 0.71241(4) 0.01768(12) Uani 1 1 d . . . P1 P 0.84811(9) 0.83000(8) 0.79803(7) 0.01419(18) Uani 1 1 d . . . O1 O 0.6813(3) 0.5205(3) 0.9650(2) 0.0290(6) Uani 1 1 d . . . O2 O 0.5557(3) 0.7136(2) 0.6680(2) 0.0276(6) Uani 1 1 d . . . O3 O 0.7796(3) 0.2699(3) 0.8740(2) 0.0389(7) Uani 1 1 d . . . O4 O 1.1730(3) 0.2753(3) 0.6517(2) 0.0326(7) Uani 1 1 d . . . O5 O 0.7035(3) 0.4872(3) 0.5600(2) 0.0306(7) Uani 1 1 d . . . C1 C 0.7446(4) 0.5734(3) 0.8930(3) 0.0187(8) Uani 1 1 d . . . C2 C 0.6670(4) 0.6915(3) 0.7099(3) 0.0200(8) Uani 1 1 d . . . C3 C 0.8387(4) 0.3405(4) 0.8112(3) 0.0258(9) Uani 1 1 d . . . C4 C 1.0764(4) 0.3440(4) 0.6745(3) 0.0241(8) Uani 1 1 d . . . C5 C 0.7901(4) 0.4739(3) 0.6192(3) 0.0225(8) Uani 1 1 d . . . C6 C 1.2786(4) 0.5098(4) 0.7918(3) 0.0260(9) Uani 1 1 d . . . H6A H 1.2985 0.5801 0.8115 0.031 Uiso 1 1 calc R . . H6B H 1.3551 0.4327 0.8253 0.031 Uiso 1 1 calc R . . C7 C 1.3006(4) 0.5442(4) 0.6766(3) 0.0264(9) Uani 1 1 d . . . H7A H 1.2776 0.4763 0.6550 0.032 Uiso 1 1 calc R . . H7B H 1.4063 0.5478 0.6594 0.032 Uiso 1 1 calc R . . C8 C 1.2034(4) 0.6714(4) 0.6167(3) 0.0266(9) Uani 1 1 d . . . H8A H 1.2450 0.7010 0.5462 0.032 Uiso 1 1 calc R . . H8B H 1.2101 0.7345 0.6496 0.032 Uiso 1 1 calc R . . C9 C 1.0336(4) 0.8670(3) 0.7814(3) 0.0157(7) Uani 1 1 d . . . C10 C 1.1433(4) 0.7881(3) 0.8546(3) 0.0196(8) Uani 1 1 d . . . H10 H 1.1186 0.7203 0.9120 0.023 Uiso 1 1 calc R . . C11 C 1.2865(4) 0.8095(4) 0.8426(3) 0.0245(9) Uani 1 1 d . . . H11 H 1.3594 0.7575 0.8929 0.029 Uiso 1 1 calc R . . C12 C 1.3246(4) 0.9055(4) 0.7585(3) 0.0265(9) Uani 1 1 d . . . H12 H 1.4235 0.9190 0.7506 0.032 Uiso 1 1 calc R . . C13 C 1.2195(4) 0.9816(4) 0.6860(3) 0.0243(8) Uani 1 1 d . . . H13 H 1.2467 1.0470 0.6277 0.029 Uiso 1 1 calc R . . C14 C 1.0732(4) 0.9643(3) 0.6968(3) 0.0198(8) Uani 1 1 d . . . H14 H 1.0009 1.0185 0.6468 0.024 Uiso 1 1 calc R . . C15 C 0.7852(4) 0.8466(3) 0.9234(2) 0.0150(7) Uani 1 1 d . . . C16 C 0.8642(4) 0.8893(3) 0.9812(3) 0.0181(8) Uani 1 1 d . . . H16 H 0.9585 0.9090 0.9575 0.022 Uiso 1 1 calc R . . C17 C 0.8058(4) 0.9032(3) 1.0732(3) 0.0212(8) Uani 1 1 d . . . H17 H 0.8608 0.9317 1.1124 0.025 Uiso 1 1 calc R . . C18 C 0.6689(4) 0.8761(3) 1.1082(3) 0.0205(8) Uani 1 1 d . . . H18 H 0.6301 0.8848 1.1717 0.025 Uiso 1 1 calc R . . C19 C 0.5881(4) 0.8361(3) 1.0506(3) 0.0205(8) Uani 1 1 d . . . H19 H 0.4923 0.8195 1.0736 0.025 Uiso 1 1 calc R . . C20 C 0.6465(4) 0.8200(3) 0.9591(3) 0.0178(7) Uani 1 1 d . . . H20 H 0.5913 0.7907 0.9206 0.021 Uiso 1 1 calc R . . C21 C 0.7328(4) 0.9782(3) 0.7118(3) 0.0166(7) Uani 1 1 d . . . C22 C 0.6862(4) 1.0845(3) 0.7425(3) 0.0211(8) Uani 1 1 d . . . H22 H 0.7167 1.0821 0.8071 0.025 Uiso 1 1 calc R . . C23 C 0.5949(4) 1.1949(3) 0.6790(3) 0.0229(8) Uani 1 1 d . . . H23 H 0.5636 1.2670 0.7008 0.028 Uiso 1 1 calc R . . C24 C 0.5497(4) 1.2001(4) 0.5844(3) 0.0254(9) Uani 1 1 d . . . H24 H 0.4856 1.2745 0.5420 0.030 Uiso 1 1 calc R . . C25 C 0.5991(4) 1.0955(3) 0.5526(3) 0.0236(8) Uani 1 1 d . . . H25 H 0.5707 1.0990 0.4872 0.028 Uiso 1 1 calc R . . C26 C 0.6901(4) 0.9853(3) 0.6155(3) 0.0190(8) Uani 1 1 d . . . H26 H 0.7233 0.9143 0.5925 0.023 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 Te1 0.01817(13) 0.01737(13) 0.01607(12) -0.00534(9) -0.00198(9) -0.00326(9) Te2 0.02629(14) 0.01941(13) 0.01373(12) -0.00546(10) 0.00292(10) -0.00671(10) Fe1 0.0156(3) 0.0155(3) 0.0124(2) -0.0049(2) 0.00000(19) -0.0043(2) Fe2 0.0220(3) 0.0168(3) 0.0163(3) -0.0071(2) 0.0000(2) -0.0059(2) P1 0.0138(4) 0.0165(5) 0.0129(4) -0.0054(4) 0.0004(3) -0.0040(4) O1 0.0305(15) 0.0338(17) 0.0225(14) -0.0058(13) 0.0085(12) -0.0155(13) O2 0.0231(15) 0.0312(16) 0.0303(16) -0.0110(13) -0.0094(12) -0.0048(12) O3 0.0502(19) 0.0442(19) 0.0303(17) -0.0108(15) 0.0072(14) -0.0318(15) O4 0.0345(16) 0.0269(16) 0.0379(17) -0.0187(14) -0.0019(13) 0.0037(13) O5 0.0332(16) 0.0352(17) 0.0287(16) -0.0144(13) -0.0100(13) -0.0079(13) C1 0.0177(18) 0.0204(19) 0.0183(18) -0.0074(16) -0.0030(15) -0.0021(15) C2 0.029(2) 0.0149(19) 0.0165(18) -0.0060(15) 0.0029(16) -0.0061(15) C3 0.027(2) 0.031(2) 0.026(2) -0.0138(18) -0.0055(17) -0.0117(18) C4 0.034(2) 0.021(2) 0.0171(19) -0.0037(16) -0.0053(17) -0.0083(17) C5 0.028(2) 0.018(2) 0.023(2) -0.0081(16) 0.0048(17) -0.0083(16) C6 0.0138(18) 0.032(2) 0.036(2) -0.0173(19) 0.0016(16) -0.0049(16) C7 0.023(2) 0.028(2) 0.035(2) -0.0196(19) 0.0089(17) -0.0069(17) C8 0.020(2) 0.034(2) 0.032(2) -0.0158(19) 0.0110(17) -0.0147(17) C9 0.0146(17) 0.0162(18) 0.0206(18) -0.0105(15) 0.0015(14) -0.0055(14) C10 0.0192(19) 0.020(2) 0.0227(19) -0.0116(16) -0.0018(15) -0.0039(15) C11 0.0158(19) 0.029(2) 0.035(2) -0.0209(19) 0.0005(16) -0.0026(16) C12 0.019(2) 0.033(2) 0.040(2) -0.027(2) 0.0084(17) -0.0101(17) C13 0.028(2) 0.024(2) 0.028(2) -0.0155(17) 0.0131(17) -0.0132(17) C14 0.0223(19) 0.0191(19) 0.0194(19) -0.0084(15) 0.0044(15) -0.0060(15) C15 0.0174(18) 0.0116(17) 0.0132(16) -0.0024(14) 0.0009(14) -0.0010(14) C16 0.0176(18) 0.0173(19) 0.0225(19) -0.0086(15) 0.0009(15) -0.0070(14) C17 0.024(2) 0.025(2) 0.0188(19) -0.0105(16) -0.0015(15) -0.0077(16) C18 0.024(2) 0.020(2) 0.0161(18) -0.0083(15) 0.0051(15) -0.0020(15) C19 0.0143(18) 0.020(2) 0.024(2) -0.0061(16) 0.0053(15) -0.0008(15) C20 0.0163(18) 0.0202(19) 0.0197(18) -0.0094(15) -0.0010(14) -0.0046(15) C21 0.0150(17) 0.0157(18) 0.0162(17) -0.0023(14) 0.0011(14) -0.0029(14) C22 0.0212(19) 0.024(2) 0.0182(18) -0.0066(16) 0.0002(15) -0.0056(16) C23 0.026(2) 0.0147(19) 0.024(2) -0.0048(16) 0.0076(16) -0.0022(15) C24 0.0191(19) 0.022(2) 0.026(2) 0.0007(17) 0.0027(16) -0.0018(16) C25 0.028(2) 0.025(2) 0.0164(18) -0.0006(16) -0.0050(16) -0.0099(16) C26 0.0201(19) 0.0188(19) 0.0199(18) -0.0078(15) 0.0015(15) -0.0063(15) _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 Te1 C6 2.178(3) . ? Te1 Fe2 2.5528(6) . ? Te1 Fe1 2.5555(6) . ? Te2 C8 2.165(3) . ? Te2 Fe1 2.5476(6) . ? Te2 Fe2 2.5538(6) . ? Fe1 C2 1.760(4) . ? Fe1 C1 1.766(4) . ? Fe1 P1 2.2438(10) . ? Fe1 Fe2 2.6344(7) . ? Fe2 C3 1.779(4) . ? Fe2 C5 1.789(4) . ? Fe2 C4 1.794(4) . ? P1 C9 1.830(3) . ? P1 C15 1.843(3) . ? P1 C21 1.851(3) . ? O1 C1 1.158(4) . ? O2 C2 1.156(4) . ? O3 C3 1.153(4) . ? O4 C4 1.149(4) . ? O5 C5 1.142(4) . ? C6 C7 1.512(5) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.519(5) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C14 1.394(5) . ? C9 C10 1.413(5) . ? C10 C11 1.383(5) . ? C10 H10 0.9500 . ? C11 C12 1.377(5) . ? C11 H11 0.9500 . ? C12 C13 1.373(5) . ? C12 H12 0.9500 . ? C13 C14 1.395(5) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C15 C20 1.391(5) . ? C15 C16 1.391(5) . ? C16 C17 1.386(5) . ? C16 H16 0.9500 . ? C17 C18 1.375(5) . ? C17 H17 0.9500 . ? C18 C19 1.380(5) . ? C18 H18 0.9500 . ? C19 C20 1.389(5) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C22 1.390(5) . ? C21 C26 1.393(5) . ? C22 C23 1.397(5) . ? C22 H22 0.9500 . ? C23 C24 1.387(5) . ? C23 H23 0.9500 . ? C24 C25 1.383(5) . ? C24 H24 0.9500 . ? C25 C26 1.391(5) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? 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 C6 Te1 Fe2 106.05(10) . . ? C6 Te1 Fe1 116.55(10) . . ? Fe2 Te1 Fe1 62.089(18) . . ? C8 Te2 Fe1 111.63(10) . . ? C8 Te2 Fe2 108.09(10) . . ? Fe1 Te2 Fe2 62.182(18) . . ? C2 Fe1 C1 90.41(16) . . ? C2 Fe1 P1 101.08(12) . . ? C1 Fe1 P1 100.30(12) . . ? C2 Fe1 Te2 87.86(11) . . ? C1 Fe1 Te2 159.11(12) . . ? P1 Fe1 Te2 100.46(3) . . ? C2 Fe1 Te1 148.55(12) . . ? C1 Fe1 Te1 84.76(11) . . ? P1 Fe1 Te1 110.36(3) . . ? Te2 Fe1 Te1 85.901(19) . . ? C2 Fe1 Fe2 91.71(11) . . ? C1 Fe1 Fe2 100.25(12) . . ? P1 Fe1 Fe2 155.65(3) . . ? Te2 Fe1 Fe2 59.024(18) . . ? Te1 Fe1 Fe2 58.904(17) . . ? C3 Fe2 C5 92.73(16) . . ? C3 Fe2 C4 101.57(18) . . ? C5 Fe2 C4 100.21(16) . . ? C3 Fe2 Te1 86.92(11) . . ? C5 Fe2 Te1 162.15(12) . . ? C4 Fe2 Te1 97.34(11) . . ? C3 Fe2 Te2 154.51(13) . . ? C5 Fe2 Te2 86.90(12) . . ? C4 Fe2 Te2 103.58(12) . . ? Te1 Fe2 Te2 85.830(19) . . ? C3 Fe2 Fe1 96.74(12) . . ? C5 Fe2 Fe1 103.40(12) . . ? C4 Fe2 Fe1 149.24(12) . . ? Te1 Fe2 Fe1 59.007(17) . . ? Te2 Fe2 Fe1 58.794(18) . . ? C9 P1 C15 103.56(15) . . ? C9 P1 C21 102.73(15) . . ? C15 P1 C21 99.41(15) . . ? C9 P1 Fe1 115.22(11) . . ? C15 P1 Fe1 116.64(11) . . ? C21 P1 Fe1 116.95(12) . . ? O1 C1 Fe1 174.7(3) . . ? O2 C2 Fe1 175.9(3) . . ? O3 C3 Fe2 178.8(3) . . ? O4 C4 Fe2 179.0(3) . . ? O5 C5 Fe2 178.9(3) . . ? C7 C6 Te1 117.8(2) . . ? C7 C6 H6A 107.9 . . ? Te1 C6 H6A 107.9 . . ? C7 C6 H6B 107.9 . . ? Te1 C6 H6B 107.9 . . ? H6A C6 H6B 107.2 . . ? C6 C7 C8 112.8(3) . . ? C6 C7 H7A 109.0 . . ? C8 C7 H7A 109.0 . . ? C6 C7 H7B 109.0 . . ? C8 C7 H7B 109.0 . . ? H7A C7 H7B 107.8 . . ? C7 C8 Te2 116.1(3) . . ? C7 C8 H8A 108.3 . . ? Te2 C8 H8A 108.3 . . ? C7 C8 H8B 108.3 . . ? Te2 C8 H8B 108.3 . . ? H8A C8 H8B 107.4 . . ? C14 C9 C10 119.0(3) . . ? C14 C9 P1 122.9(3) . . ? C10 C9 P1 118.0(3) . . ? C11 C10 C9 119.9(4) . . ? C11 C10 H10 120.0 . . ? C9 C10 H10 120.0 . . ? C12 C11 C10 120.6(4) . . ? C12 C11 H11 119.7 . . ? C10 C11 H11 119.7 . . ? C13 C12 C11 119.9(3) . . ? C13 C12 H12 120.0 . . ? C11 C12 H12 120.0 . . ? C12 C13 C14 121.0(4) . . ? C12 C13 H13 119.5 . . ? C14 C13 H13 119.5 . . ? C9 C14 C13 119.6(3) . . ? C9 C14 H14 120.2 . . ? C13 C14 H14 120.2 . . ? C20 C15 C16 118.7(3) . . ? C20 C15 P1 117.0(3) . . ? C16 C15 P1 124.2(3) . . ? C17 C16 C15 120.3(3) . . ? C17 C16 H16 119.9 . . ? C15 C16 H16 119.9 . . ? C18 C17 C16 120.6(3) . . ? C18 C17 H17 119.7 . . ? C16 C17 H17 119.7 . . ? C17 C18 C19 119.7(3) . . ? C17 C18 H18 120.2 . . ? C19 C18 H18 120.2 . . ? C18 C19 C20 120.1(3) . . ? C18 C19 H19 119.9 . . ? C20 C19 H19 119.9 . . ? C19 C20 C15 120.5(3) . . ? C19 C20 H20 119.7 . . ? C15 C20 H20 119.7 . . ? C22 C21 C26 118.7(3) . . ? C22 C21 P1 120.4(3) . . ? C26 C21 P1 120.9(3) . . ? C21 C22 C23 120.4(3) . . ? C21 C22 H22 119.8 . . ? C23 C22 H22 119.8 . . ? C24 C23 C22 120.6(3) . . ? C24 C23 H23 119.7 . . ? C22 C23 H23 119.7 . . ? C25 C24 C23 119.0(3) . . ? C25 C24 H24 120.5 . . ? C23 C24 H24 120.5 . . ? C24 C25 C26 120.7(3) . . ? C24 C25 H25 119.6 . . ? C26 C25 H25 119.6 . . ? C25 C26 C21 120.5(3) . . ? C25 C26 H26 119.7 . . ? C21 C26 H26 119.7 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C8 Te2 Fe1 C2 167.03(16) . . . . ? Fe2 Te2 Fe1 C2 -93.28(11) . . . . ? C8 Te2 Fe1 C1 -107.4(3) . . . . ? Fe2 Te2 Fe1 C1 -7.7(3) . . . . ? C8 Te2 Fe1 P1 66.15(11) . . . . ? Fe2 Te2 Fe1 P1 165.85(3) . . . . ? C8 Te2 Fe1 Te1 -43.81(11) . . . . ? Fe2 Te2 Fe1 Te1 55.881(18) . . . . ? C8 Te2 Fe1 Fe2 -99.70(11) . . . . ? C6 Te1 Fe1 C2 118.0(2) . . . . ? Fe2 Te1 Fe1 C2 23.1(2) . . . . ? C6 Te1 Fe1 C1 -159.82(16) . . . . ? Fe2 Te1 Fe1 C1 105.30(11) . . . . ? C6 Te1 Fe1 P1 -60.76(12) . . . . ? Fe2 Te1 Fe1 P1 -155.64(4) . . . . ? C6 Te1 Fe1 Te2 38.89(11) . . . . ? Fe2 Te1 Fe1 Te2 -55.989(18) . . . . ? C6 Te1 Fe1 Fe2 94.88(11) . . . . ? C6 Te1 Fe2 C3 148.28(17) . . . . ? Fe1 Te1 Fe2 C3 -99.76(13) . . . . ? C6 Te1 Fe2 C5 -122.4(4) . . . . ? Fe1 Te1 Fe2 C5 -10.4(4) . . . . ? C6 Te1 Fe2 C4 47.01(16) . . . . ? Fe1 Te1 Fe2 C4 158.97(12) . . . . ? C6 Te1 Fe2 Te2 -56.17(11) . . . . ? Fe1 Te1 Fe2 Te2 55.791(18) . . . . ? C6 Te1 Fe2 Fe1 -111.96(11) . . . . ? C8 Te2 Fe2 C3 123.3(3) . . . . ? Fe1 Te2 Fe2 C3 17.9(3) . . . . ? C8 Te2 Fe2 C5 -146.86(16) . . . . ? Fe1 Te2 Fe2 C5 107.71(12) . . . . ? C8 Te2 Fe2 C4 -47.10(16) . . . . ? Fe1 Te2 Fe2 C4 -152.54(12) . . . . ? C8 Te2 Fe2 Te1 49.45(11) . . . . ? Fe1 Te2 Fe2 Te1 -55.981(17) . . . . ? C8 Te2 Fe2 Fe1 105.44(11) . . . . ? C2 Fe1 Fe2 C3 -85.88(16) . . . . ? C1 Fe1 Fe2 C3 4.85(16) . . . . ? P1 Fe1 Fe2 C3 151.98(14) . . . . ? Te2 Fe1 Fe2 C3 -172.36(12) . . . . ? Te1 Fe1 Fe2 C3 82.29(12) . . . . ? C2 Fe1 Fe2 C5 8.56(16) . . . . ? C1 Fe1 Fe2 C5 99.29(16) . . . . ? P1 Fe1 Fe2 C5 -113.58(14) . . . . ? Te2 Fe1 Fe2 C5 -77.91(12) . . . . ? Te1 Fe1 Fe2 C5 176.74(12) . . . . ? C2 Fe1 Fe2 C4 147.7(3) . . . . ? C1 Fe1 Fe2 C4 -121.6(3) . . . . ? P1 Fe1 Fe2 C4 25.6(2) . . . . ? Te2 Fe1 Fe2 C4 61.2(2) . . . . ? Te1 Fe1 Fe2 C4 -44.1(2) . . . . ? C2 Fe1 Fe2 Te1 -168.17(12) . . . . ? C1 Fe1 Fe2 Te1 -77.45(11) . . . . ? P1 Fe1 Fe2 Te1 69.69(8) . . . . ? Te2 Fe1 Fe2 Te1 105.349(19) . . . . ? C2 Fe1 Fe2 Te2 86.48(11) . . . . ? C1 Fe1 Fe2 Te2 177.20(11) . . . . ? P1 Fe1 Fe2 Te2 -35.66(8) . . . . ? Te1 Fe1 Fe2 Te2 -105.349(19) . . . . ? C2 Fe1 P1 C9 -140.06(17) . . . . ? C1 Fe1 P1 C9 127.48(16) . . . . ? Te2 Fe1 P1 C9 -50.20(13) . . . . ? Te1 Fe1 P1 C9 39.28(13) . . . . ? Fe2 Fe1 P1 C9 -19.65(16) . . . . ? C2 Fe1 P1 C15 98.19(17) . . . . ? C1 Fe1 P1 C15 5.73(16) . . . . ? Te2 Fe1 P1 C15 -171.95(12) . . . . ? Te1 Fe1 P1 C15 -82.47(12) . . . . ? Fe2 Fe1 P1 C15 -141.40(13) . . . . ? C2 Fe1 P1 C21 -19.21(17) . . . . ? C1 Fe1 P1 C21 -111.67(17) . . . . ? Te2 Fe1 P1 C21 70.65(12) . . . . ? Te1 Fe1 P1 C21 160.13(12) . . . . ? Fe2 Fe1 P1 C21 101.20(14) . . . . ? C2 Fe1 C1 O1 53(4) . . . . ? P1 Fe1 C1 O1 155(4) . . . . ? Te2 Fe1 C1 O1 -32(4) . . . . ? Te1 Fe1 C1 O1 -96(4) . . . . ? Fe2 Fe1 C1 O1 -38(4) . . . . ? C1 Fe1 C2 O2 -55(4) . . . . ? P1 Fe1 C2 O2 -155(4) . . . . ? Te2 Fe1 C2 O2 104(4) . . . . ? Te1 Fe1 C2 O2 26(5) . . . . ? Fe2 Fe1 C2 O2 46(4) . . . . ? C5 Fe2 C3 O3 -6(18) . . . . ? C4 Fe2 C3 O3 -107(18) . . . . ? Te1 Fe2 C3 O3 156(18) . . . . ? Te2 Fe2 C3 O3 83(18) . . . . ? Fe1 Fe2 C3 O3 98(18) . . . . ? C3 Fe2 C4 O4 -53(20) . . . . ? C5 Fe2 C4 O4 -148(20) . . . . ? Te1 Fe2 C4 O4 35(20) . . . . ? Te2 Fe2 C4 O4 122(20) . . . . ? Fe1 Fe2 C4 O4 72(20) . . . . ? C3 Fe2 C5 O5 -55(18) . . . . ? C4 Fe2 C5 O5 48(18) . . . . ? Te1 Fe2 C5 O5 -143(18) . . . . ? Te2 Fe2 C5 O5 151(18) . . . . ? Fe1 Fe2 C5 O5 -152(18) . . . . ? Fe2 Te1 C6 C7 13.0(3) . . . . ? Fe1 Te1 C6 C7 -53.4(3) . . . . ? Te1 C6 C7 C8 65.6(4) . . . . ? C6 C7 C8 Te2 -76.0(4) . . . . ? Fe1 Te2 C8 C7 70.8(3) . . . . ? Fe2 Te2 C8 C7 4.3(3) . . . . ? C15 P1 C9 C14 -122.7(3) . . . . ? C21 P1 C9 C14 -19.5(3) . . . . ? Fe1 P1 C9 C14 108.8(3) . . . . ? C15 P1 C9 C10 61.3(3) . . . . ? C21 P1 C9 C10 164.4(3) . . . . ? Fe1 P1 C9 C10 -67.3(3) . . . . ? C14 C9 C10 C11 1.2(5) . . . . ? P1 C9 C10 C11 177.4(3) . . . . ? C9 C10 C11 C12 -1.5(5) . . . . ? C10 C11 C12 C13 0.6(5) . . . . ? C11 C12 C13 C14 0.8(5) . . . . ? C10 C9 C14 C13 0.1(5) . . . . ? P1 C9 C14 C13 -175.9(3) . . . . ? C12 C13 C14 C9 -1.1(5) . . . . ? C9 P1 C15 C20 -178.1(3) . . . . ? C21 P1 C15 C20 76.3(3) . . . . ? Fe1 P1 C15 C20 -50.4(3) . . . . ? C9 P1 C15 C16 5.0(3) . . . . ? C21 P1 C15 C16 -100.7(3) . . . . ? Fe1 P1 C15 C16 132.7(3) . . . . ? C20 C15 C16 C17 0.8(5) . . . . ? P1 C15 C16 C17 177.7(3) . . . . ? C15 C16 C17 C18 -0.5(5) . . . . ? C16 C17 C18 C19 -0.7(5) . . . . ? C17 C18 C19 C20 1.7(5) . . . . ? C18 C19 C20 C15 -1.4(5) . . . . ? C16 C15 C20 C19 0.1(5) . . . . ? P1 C15 C20 C19 -177.0(3) . . . . ? C9 P1 C21 C22 -78.6(3) . . . . ? C15 P1 C21 C22 27.7(3) . . . . ? Fe1 P1 C21 C22 154.2(2) . . . . ? C9 P1 C21 C26 101.9(3) . . . . ? C15 P1 C21 C26 -151.8(3) . . . . ? Fe1 P1 C21 C26 -25.4(3) . . . . ? C26 C21 C22 C23 1.8(5) . . . . ? P1 C21 C22 C23 -177.8(3) . . . . ? C21 C22 C23 C24 -0.1(5) . . . . ? C22 C23 C24 C25 -1.5(5) . . . . ? C23 C24 C25 C26 1.5(5) . . . . ? C24 C25 C26 C21 0.1(5) . . . . ? C22 C21 C26 C25 -1.8(5) . . . . ? P1 C21 C26 C25 177.8(3) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 27.85 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 0.994 _refine_diff_density_min -0.715 _refine_diff_density_rms 0.140 data_4 _database_code_depnum_ccdc_archive 'CCDC 898305' #TrackingRef '2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C20 H17 Fe2 O5 P Te2' _chemical_formula_sum 'C20 H17 Fe2 O5 P Te2' _chemical_formula_weight 735.21 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' O O 0.0106 0.0060 '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' Te Te -0.5308 1.6751 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' 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 11.9170(13) _cell_length_b 17.010(2) _cell_length_c 12.6330(15) _cell_angle_alpha 90.00 _cell_angle_beta 116.155(3) _cell_angle_gamma 90.00 _cell_volume 2298.6(5) _cell_formula_units_Z 4 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 10421 _cell_measurement_theta_min 1.20 _cell_measurement_theta_max 33.60 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.124 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1392 _exptl_absorpt_coefficient_mu 3.848 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4848 _exptl_absorpt_correction_T_max 0.5442 _exptl_absorpt_process_details CrystalClear _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator multilayer _diffrn_measurement_device_type 'Rigaku Saturn724 CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.222 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 28040 _diffrn_reflns_av_R_equivalents 0.0717 _diffrn_reflns_av_sigmaI/netI 0.0589 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.90 _diffrn_reflns_theta_max 27.91 _reflns_number_total 5484 _reflns_number_gt 5024 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r2' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r2' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'CrystalStructure 4.0' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2009)' _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^)+(0.0145P)^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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5484 _refine_ls_number_parameters 275 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0325 _refine_ls_R_factor_gt 0.0294 _refine_ls_wR_factor_ref 0.0664 _refine_ls_wR_factor_gt 0.0648 _refine_ls_goodness_of_fit_ref 1.030 _refine_ls_restrained_S_all 1.030 _refine_ls_shift/su_max 0.002 _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 Te1 Te 0.394227(19) 0.707489(12) 0.686884(19) 0.01891(6) Uani 1 1 d . . . Te2 Te 0.34338(2) 0.539294(13) 0.511425(19) 0.02007(7) Uani 1 1 d . . . Fe1 Fe 0.44931(4) 0.56321(3) 0.73292(4) 0.01255(10) Uani 1 1 d . . . Fe2 Fe 0.21873(4) 0.60824(3) 0.60482(4) 0.01757(11) Uani 1 1 d . . . P1 P 0.65109(7) 0.58620(5) 0.79903(7) 0.01380(16) Uani 1 1 d . . . O1 O 0.4246(2) 0.57724(14) 0.9517(2) 0.0244(5) Uani 1 1 d . . . O2 O 0.4312(2) 0.39312(14) 0.7499(2) 0.0273(6) Uani 1 1 d . . . O3 O 0.1336(3) 0.6679(2) 0.7752(3) 0.0593(10) Uani 1 1 d . . . O4 O 0.1140(3) 0.45418(18) 0.6113(3) 0.0517(9) Uani 1 1 d . . . O5 O 0.0382(2) 0.69065(15) 0.3946(2) 0.0342(7) Uani 1 1 d . . . C1 C 0.4362(3) 0.57376(18) 0.8655(3) 0.0165(6) Uani 1 1 d . . . C2 C 0.4413(3) 0.45959(19) 0.7435(3) 0.0180(7) Uani 1 1 d . . . C3 C 0.1693(3) 0.6458(3) 0.7094(4) 0.0359(10) Uani 1 1 d . . . C4 C 0.1532(3) 0.5150(2) 0.6063(4) 0.0306(9) Uani 1 1 d . . . C5 C 0.1079(3) 0.6571(2) 0.4751(3) 0.0242(8) Uani 1 1 d . . . C6 C 0.4439(3) 0.7460(2) 0.5490(3) 0.0303(9) Uani 1 1 d . . . H6A H 0.3712 0.7745 0.4891 0.036 Uiso 1 1 calc R . . H6B H 0.5129 0.7846 0.5843 0.036 Uiso 1 1 calc R . . C7 C 0.4844(4) 0.6834(2) 0.4840(4) 0.0345(9) Uani 1 1 d . . . H7A H 0.5147 0.7105 0.4322 0.041 Uiso 1 1 calc R . . H7B H 0.5552 0.6530 0.5430 0.041 Uiso 1 1 calc R . . C8 C 0.3853(4) 0.6289(2) 0.4129(3) 0.0291(8) Uani 1 1 d . . . H8A H 0.4095 0.6028 0.3560 0.035 Uiso 1 1 calc R . . H8B H 0.3083 0.6594 0.3670 0.035 Uiso 1 1 calc R . . C9 C 0.7177(3) 0.65229(18) 0.9262(3) 0.0156(6) Uani 1 1 d . . . C10 C 0.7537(3) 0.72808(19) 0.9153(3) 0.0205(7) Uani 1 1 d . . . H10 H 0.7431 0.7463 0.8403 0.025 Uiso 1 1 calc R . . C11 C 0.8048(3) 0.7776(2) 1.0116(3) 0.0260(8) Uani 1 1 d . . . H11 H 0.8288 0.8296 1.0027 0.031 Uiso 1 1 calc R . . C12 C 0.8210(3) 0.7512(2) 1.1219(3) 0.0256(8) Uani 1 1 d . . . H12 H 0.8580 0.7845 1.1888 0.031 Uiso 1 1 calc R . . C13 C 0.7830(3) 0.6763(2) 1.1333(3) 0.0220(7) Uani 1 1 d . . . H13 H 0.7925 0.6586 1.2081 0.026 Uiso 1 1 calc R . . C14 C 0.7312(3) 0.62686(19) 1.0365(3) 0.0184(7) Uani 1 1 d . . . H14 H 0.7048 0.5755 1.0450 0.022 Uiso 1 1 calc R . . C15 C 0.7646(3) 0.50621(18) 0.8397(3) 0.0163(6) Uani 1 1 d . . . C16 C 0.8622(3) 0.5095(2) 0.8078(3) 0.0228(7) Uani 1 1 d . . . H16 H 0.8700 0.5534 0.7650 0.027 Uiso 1 1 calc R . . C17 C 0.9486(3) 0.4484(2) 0.8386(3) 0.0309(9) Uani 1 1 d . . . H17 H 1.0138 0.4500 0.8146 0.037 Uiso 1 1 calc R . . C18 C 0.9401(3) 0.3857(2) 0.9036(3) 0.0285(8) Uani 1 1 d . . . H18 H 1.0000 0.3446 0.9257 0.034 Uiso 1 1 calc R . . C19 C 0.8431(3) 0.3829(2) 0.9366(3) 0.0250(8) Uani 1 1 d . . . H19 H 0.8372 0.3400 0.9820 0.030 Uiso 1 1 calc R . . C20 C 0.7558(3) 0.44220(19) 0.9038(3) 0.0183(7) Uani 1 1 d . . . H20 H 0.6888 0.4393 0.9252 0.022 Uiso 1 1 calc R . . H1 H 0.687(3) 0.6272(18) 0.727(3) 0.011(8) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Te1 0.01749(11) 0.01226(11) 0.01922(13) -0.00151(8) 0.00099(9) 0.00088(8) Te2 0.02726(13) 0.01704(12) 0.01297(12) -0.00089(8) 0.00618(10) 0.00155(8) Fe1 0.0116(2) 0.0121(2) 0.0121(2) 0.00040(17) 0.00349(17) 0.00063(16) Fe2 0.0109(2) 0.0193(2) 0.0187(3) 0.00336(19) 0.00306(18) -0.00003(17) P1 0.0119(3) 0.0161(4) 0.0120(4) 0.0012(3) 0.0040(3) 0.0005(3) O1 0.0317(14) 0.0236(13) 0.0234(15) 0.0017(11) 0.0171(12) 0.0045(11) O2 0.0332(14) 0.0169(12) 0.0302(15) 0.0039(11) 0.0124(12) 0.0003(10) O3 0.0489(19) 0.099(3) 0.042(2) 0.005(2) 0.0303(17) 0.028(2) O4 0.0279(15) 0.0415(19) 0.068(2) 0.0243(17) 0.0044(15) -0.0109(13) O5 0.0242(13) 0.0317(15) 0.0285(16) 0.0132(12) -0.0050(12) -0.0020(11) C1 0.0136(14) 0.0143(15) 0.0195(18) 0.0017(13) 0.0053(13) 0.0004(12) C2 0.0158(14) 0.0214(17) 0.0141(17) 0.0001(13) 0.0041(13) 0.0028(13) C3 0.0241(18) 0.049(3) 0.032(2) 0.008(2) 0.0101(17) 0.0073(18) C4 0.0139(15) 0.032(2) 0.036(2) 0.0096(17) 0.0012(15) -0.0035(15) C5 0.0177(15) 0.0212(17) 0.030(2) 0.0011(15) 0.0068(15) -0.0053(14) C6 0.0317(19) 0.0193(18) 0.036(2) 0.0135(16) 0.0113(17) -0.0053(15) C7 0.031(2) 0.041(2) 0.027(2) 0.0089(18) 0.0096(17) -0.0035(18) C8 0.037(2) 0.032(2) 0.024(2) 0.0085(16) 0.0183(17) 0.0042(17) C9 0.0127(13) 0.0166(15) 0.0145(16) -0.0020(12) 0.0031(12) 0.0007(12) C10 0.0190(16) 0.0200(17) 0.0209(18) 0.0029(14) 0.0074(14) 0.0003(13) C11 0.0230(17) 0.0183(17) 0.037(2) -0.0002(15) 0.0130(16) -0.0011(14) C12 0.0173(15) 0.0291(19) 0.027(2) -0.0114(16) 0.0064(14) 0.0001(14) C13 0.0163(15) 0.0294(19) 0.0172(18) 0.0021(14) 0.0044(13) 0.0052(14) C14 0.0128(14) 0.0185(16) 0.0211(18) 0.0000(13) 0.0049(13) 0.0012(12) C15 0.0148(15) 0.0173(15) 0.0131(16) -0.0038(12) 0.0028(12) 0.0027(12) C16 0.0174(16) 0.0286(19) 0.0215(19) 0.0003(15) 0.0077(14) -0.0001(14) C17 0.0156(16) 0.041(2) 0.037(2) -0.0006(18) 0.0129(16) 0.0080(16) C18 0.0220(17) 0.029(2) 0.029(2) -0.0029(16) 0.0066(15) 0.0085(15) C19 0.0202(16) 0.0211(18) 0.026(2) 0.0001(15) 0.0032(15) 0.0014(14) C20 0.0154(15) 0.0215(17) 0.0172(17) 0.0006(13) 0.0065(13) 0.0018(13) _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 Te1 C6 2.173(4) . ? Te1 Fe2 2.5273(5) . ? Te1 Fe1 2.5408(6) . ? Te2 C8 2.161(3) . ? Te2 Fe1 2.5445(6) . ? Te2 Fe2 2.5533(5) . ? Fe1 C1 1.759(3) . ? Fe1 C2 1.773(3) . ? Fe1 P1 2.2051(9) . ? Fe1 Fe2 2.6146(7) . ? Fe2 C4 1.772(4) . ? Fe2 C3 1.785(4) . ? Fe2 C5 1.792(4) . ? P1 C15 1.826(3) . ? P1 C9 1.830(3) . ? P1 H1 1.36(3) . ? O1 C1 1.158(4) . ? O2 C2 1.144(4) . ? O3 C3 1.152(5) . ? O4 C4 1.148(4) . ? O5 C5 1.142(4) . ? C6 C7 1.546(5) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.458(5) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.385(4) . ? C9 C14 1.399(4) . ? C10 C11 1.382(5) . ? C10 H10 0.9500 . ? C11 C12 1.394(5) . ? C11 H11 0.9500 . ? C12 C13 1.380(5) . ? C12 H12 0.9500 . ? C13 C14 1.385(5) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C15 C20 1.388(4) . ? C15 C16 1.390(4) . ? C16 C17 1.392(5) . ? C16 H16 0.9500 . ? C17 C18 1.377(5) . ? C17 H17 0.9500 . ? C18 C19 1.392(5) . ? C18 H18 0.9500 . ? C19 C20 1.375(4) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? 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 C6 Te1 Fe2 109.97(10) . . ? C6 Te1 Fe1 109.92(10) . . ? Fe2 Te1 Fe1 62.112(16) . . ? C8 Te2 Fe1 113.08(10) . . ? C8 Te2 Fe2 105.76(10) . . ? Fe1 Te2 Fe2 61.711(16) . . ? C1 Fe1 C2 89.95(15) . . ? C1 Fe1 P1 99.27(10) . . ? C2 Fe1 P1 103.52(10) . . ? C1 Fe1 Te1 89.83(10) . . ? C2 Fe1 Te1 163.78(10) . . ? P1 Fe1 Te1 92.52(3) . . ? C1 Fe1 Te2 148.69(10) . . ? C2 Fe1 Te2 84.66(11) . . ? P1 Fe1 Te2 111.98(3) . . ? Te1 Fe1 Te2 87.123(15) . . ? C1 Fe1 Fe2 92.83(10) . . ? C2 Fe1 Fe2 105.13(10) . . ? P1 Fe1 Fe2 148.82(3) . . ? Te1 Fe1 Fe2 58.690(15) . . ? Te2 Fe1 Fe2 59.309(16) . . ? C4 Fe2 C3 91.2(2) . . ? C4 Fe2 C5 105.94(16) . . ? C3 Fe2 C5 99.24(17) . . ? C4 Fe2 Te1 151.95(12) . . ? C3 Fe2 Te1 86.61(13) . . ? C5 Fe2 Te1 102.01(11) . . ? C4 Fe2 Te2 86.72(13) . . ? C3 Fe2 Te2 162.80(13) . . ? C5 Fe2 Te2 97.74(12) . . ? Te1 Fe2 Te2 87.224(17) . . ? C4 Fe2 Fe1 94.53(12) . . ? C3 Fe2 Fe1 104.26(12) . . ? C5 Fe2 Fe1 148.37(11) . . ? Te1 Fe2 Fe1 59.198(16) . . ? Te2 Fe2 Fe1 58.980(16) . . ? C15 P1 C9 103.28(14) . . ? C15 P1 Fe1 121.57(11) . . ? C9 P1 Fe1 114.84(10) . . ? C15 P1 H1 99.0(13) . . ? C9 P1 H1 97.4(13) . . ? Fe1 P1 H1 116.9(13) . . ? O1 C1 Fe1 176.7(3) . . ? O2 C2 Fe1 177.2(3) . . ? O3 C3 Fe2 177.3(4) . . ? O4 C4 Fe2 177.6(4) . . ? O5 C5 Fe2 177.6(3) . . ? C7 C6 Te1 118.5(2) . . ? C7 C6 H6A 107.7 . . ? Te1 C6 H6A 107.7 . . ? C7 C6 H6B 107.7 . . ? Te1 C6 H6B 107.7 . . ? H6A C6 H6B 107.1 . . ? C8 C7 C6 114.1(3) . . ? C8 C7 H7A 108.7 . . ? C6 C7 H7A 108.7 . . ? C8 C7 H7B 108.7 . . ? C6 C7 H7B 108.7 . . ? H7A C7 H7B 107.6 . . ? C7 C8 Te2 115.1(3) . . ? C7 C8 H8A 108.5 . . ? Te2 C8 H8A 108.5 . . ? C7 C8 H8B 108.5 . . ? Te2 C8 H8B 108.5 . . ? H8A C8 H8B 107.5 . . ? C10 C9 C14 118.8(3) . . ? C10 C9 P1 121.2(3) . . ? C14 C9 P1 120.0(2) . . ? C11 C10 C9 121.1(3) . . ? C11 C10 H10 119.5 . . ? C9 C10 H10 119.5 . . ? C10 C11 C12 119.7(3) . . ? C10 C11 H11 120.1 . . ? C12 C11 H11 120.1 . . ? C13 C12 C11 119.7(3) . . ? C13 C12 H12 120.2 . . ? C11 C12 H12 120.2 . . ? C12 C13 C14 120.5(3) . . ? C12 C13 H13 119.8 . . ? C14 C13 H13 119.8 . . ? C13 C14 C9 120.2(3) . . ? C13 C14 H14 119.9 . . ? C9 C14 H14 119.9 . . ? C20 C15 C16 119.3(3) . . ? C20 C15 P1 120.8(2) . . ? C16 C15 P1 120.0(3) . . ? C15 C16 C17 120.0(3) . . ? C15 C16 H16 120.0 . . ? C17 C16 H16 120.0 . . ? C18 C17 C16 120.3(3) . . ? C18 C17 H17 119.9 . . ? C16 C17 H17 119.9 . . ? C17 C18 C19 119.7(3) . . ? C17 C18 H18 120.2 . . ? C19 C18 H18 120.2 . . ? C20 C19 C18 120.2(3) . . ? C20 C19 H19 119.9 . . ? C18 C19 H19 119.9 . . ? C19 C20 C15 120.6(3) . . ? C19 C20 H20 119.7 . . ? C15 C20 H20 119.7 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 Te1 Fe1 C1 163.93(14) . . . . ? Fe2 Te1 Fe1 C1 -93.41(10) . . . . ? C6 Te1 Fe1 C2 -106.8(4) . . . . ? Fe2 Te1 Fe1 C2 -4.2(4) . . . . ? C6 Te1 Fe1 P1 64.66(11) . . . . ? Fe2 Te1 Fe1 P1 167.32(3) . . . . ? C6 Te1 Fe1 Te2 -47.24(11) . . . . ? Fe2 Te1 Fe1 Te2 55.418(16) . . . . ? C6 Te1 Fe1 Fe2 -102.66(11) . . . . ? C8 Te2 Fe1 C1 126.1(2) . . . . ? Fe2 Te2 Fe1 C1 30.0(2) . . . . ? C8 Te2 Fe1 C2 -152.80(15) . . . . ? Fe2 Te2 Fe1 C2 111.12(10) . . . . ? C8 Te2 Fe1 P1 -50.35(11) . . . . ? Fe2 Te2 Fe1 P1 -146.44(3) . . . . ? C8 Te2 Fe1 Te1 41.20(11) . . . . ? Fe2 Te2 Fe1 Te1 -54.883(15) . . . . ? C8 Te2 Fe1 Fe2 96.08(11) . . . . ? C6 Te1 Fe2 C4 125.2(3) . . . . ? Fe1 Te1 Fe2 C4 22.6(3) . . . . ? C6 Te1 Fe2 C3 -148.60(17) . . . . ? Fe1 Te1 Fe2 C3 108.81(13) . . . . ? C6 Te1 Fe2 C5 -49.87(16) . . . . ? Fe1 Te1 Fe2 C5 -152.45(12) . . . . ? C6 Te1 Fe2 Te2 47.46(10) . . . . ? Fe1 Te1 Fe2 Te2 -55.126(16) . . . . ? C6 Te1 Fe2 Fe1 102.59(10) . . . . ? C8 Te2 Fe2 C4 154.62(16) . . . . ? Fe1 Te2 Fe2 C4 -97.28(12) . . . . ? C8 Te2 Fe2 C3 -121.9(5) . . . . ? Fe1 Te2 Fe2 C3 -13.8(5) . . . . ? C8 Te2 Fe2 C5 48.97(15) . . . . ? Fe1 Te2 Fe2 C5 157.07(11) . . . . ? C8 Te2 Fe2 Te1 -52.78(11) . . . . ? Fe1 Te2 Fe2 Te1 55.314(15) . . . . ? C8 Te2 Fe2 Fe1 -108.10(11) . . . . ? C1 Fe1 Fe2 C4 -81.48(17) . . . . ? C2 Fe1 Fe2 C4 9.23(18) . . . . ? P1 Fe1 Fe2 C4 165.37(15) . . . . ? Te1 Fe1 Fe2 C4 -169.56(14) . . . . ? Te2 Fe1 Fe2 C4 83.42(14) . . . . ? C1 Fe1 Fe2 C3 10.93(18) . . . . ? C2 Fe1 Fe2 C3 101.65(18) . . . . ? P1 Fe1 Fe2 C3 -102.21(16) . . . . ? Te1 Fe1 Fe2 C3 -77.15(15) . . . . ? Te2 Fe1 Fe2 C3 175.83(15) . . . . ? C1 Fe1 Fe2 C5 147.7(2) . . . . ? C2 Fe1 Fe2 C5 -121.6(2) . . . . ? P1 Fe1 Fe2 C5 34.5(2) . . . . ? Te1 Fe1 Fe2 C5 59.6(2) . . . . ? Te2 Fe1 Fe2 C5 -47.4(2) . . . . ? C1 Fe1 Fe2 Te1 88.08(10) . . . . ? C2 Fe1 Fe2 Te1 178.80(11) . . . . ? P1 Fe1 Fe2 Te1 -25.07(6) . . . . ? Te2 Fe1 Fe2 Te1 -107.020(16) . . . . ? C1 Fe1 Fe2 Te2 -164.90(10) . . . . ? C2 Fe1 Fe2 Te2 -74.18(11) . . . . ? P1 Fe1 Fe2 Te2 81.95(6) . . . . ? Te1 Fe1 Fe2 Te2 107.020(16) . . . . ? C1 Fe1 P1 C15 96.10(16) . . . . ? C2 Fe1 P1 C15 3.90(17) . . . . ? Te1 Fe1 P1 C15 -173.66(12) . . . . ? Te2 Fe1 P1 C15 -85.75(13) . . . . ? Fe2 Fe1 P1 C15 -152.42(12) . . . . ? C1 Fe1 P1 C9 -29.46(16) . . . . ? C2 Fe1 P1 C9 -121.66(16) . . . . ? Te1 Fe1 P1 C9 60.78(12) . . . . ? Te2 Fe1 P1 C9 148.69(12) . . . . ? Fe2 Fe1 P1 C9 82.02(13) . . . . ? C2 Fe1 C1 O1 -26(5) . . . . ? P1 Fe1 C1 O1 -129(5) . . . . ? Te1 Fe1 C1 O1 138(5) . . . . ? Te2 Fe1 C1 O1 54(5) . . . . ? Fe2 Fe1 C1 O1 79(5) . . . . ? C1 Fe1 C2 O2 64(7) . . . . ? P1 Fe1 C2 O2 164(7) . . . . ? Te1 Fe1 C2 O2 -25(7) . . . . ? Te2 Fe1 C2 O2 -85(7) . . . . ? Fe2 Fe1 C2 O2 -29(7) . . . . ? C4 Fe2 C3 O3 -29(9) . . . . ? C5 Fe2 C3 O3 78(9) . . . . ? Te1 Fe2 C3 O3 179(100) . . . . ? Te2 Fe2 C3 O3 -112(8) . . . . ? Fe1 Fe2 C3 O3 -124(9) . . . . ? C3 Fe2 C4 O4 -70(10) . . . . ? C5 Fe2 C4 O4 -170(10) . . . . ? Te1 Fe2 C4 O4 15(10) . . . . ? Te2 Fe2 C4 O4 93(10) . . . . ? Fe1 Fe2 C4 O4 34(10) . . . . ? C4 Fe2 C5 O5 141(8) . . . . ? C3 Fe2 C5 O5 47(8) . . . . ? Te1 Fe2 C5 O5 -42(8) . . . . ? Te2 Fe2 C5 O5 -131(8) . . . . ? Fe1 Fe2 C5 O5 -91(8) . . . . ? Fe2 Te1 C6 C7 -57.4(3) . . . . ? Fe1 Te1 C6 C7 9.2(3) . . . . ? Te1 C6 C7 C8 66.0(4) . . . . ? C6 C7 C8 Te2 -76.1(4) . . . . ? Fe1 Te2 C8 C7 10.3(3) . . . . ? Fe2 Te2 C8 C7 75.8(3) . . . . ? C15 P1 C9 C10 117.1(3) . . . . ? Fe1 P1 C9 C10 -108.3(2) . . . . ? C15 P1 C9 C14 -63.9(3) . . . . ? Fe1 P1 C9 C14 70.7(3) . . . . ? C14 C9 C10 C11 1.5(5) . . . . ? P1 C9 C10 C11 -179.5(3) . . . . ? C9 C10 C11 C12 0.2(5) . . . . ? C10 C11 C12 C13 -1.6(5) . . . . ? C11 C12 C13 C14 1.3(5) . . . . ? C12 C13 C14 C9 0.4(5) . . . . ? C10 C9 C14 C13 -1.8(4) . . . . ? P1 C9 C14 C13 179.2(2) . . . . ? C9 P1 C15 C20 87.8(3) . . . . ? Fe1 P1 C15 C20 -42.9(3) . . . . ? C9 P1 C15 C16 -91.4(3) . . . . ? Fe1 P1 C15 C16 137.9(2) . . . . ? C20 C15 C16 C17 1.0(5) . . . . ? P1 C15 C16 C17 -179.8(3) . . . . ? C15 C16 C17 C18 -1.9(6) . . . . ? C16 C17 C18 C19 1.2(6) . . . . ? C17 C18 C19 C20 0.5(6) . . . . ? C18 C19 C20 C15 -1.4(5) . . . . ? C16 C15 C20 C19 0.7(5) . . . . ? P1 C15 C20 C19 -178.5(3) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.91 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.675 _refine_diff_density_min -1.496 _refine_diff_density_rms 0.139 data_5 _database_code_depnum_ccdc_archive 'CCDC 898306' #TrackingRef '3.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C29 H30 Fe2 N2 O5 Te2' _chemical_formula_sum 'C29 H30 Fe2 N2 O5 Te2' _chemical_formula_weight 853.45 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 10.9910(14) _cell_length_b 30.080(3) _cell_length_c 18.574(2) _cell_angle_alpha 90.00 _cell_angle_beta 95.102(4) _cell_angle_gamma 90.00 _cell_volume 6116.5(12) _cell_formula_units_Z 8 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 10322 _cell_measurement_theta_min 1.40 _cell_measurement_theta_max 28.00 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.854 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3312 _exptl_absorpt_coefficient_mu 2.858 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5470 _exptl_absorpt_correction_T_max 0.6577 _exptl_absorpt_process_details crystlaclear _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator multilayer _diffrn_measurement_device_type 'Rigaku Saturn724 CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.222 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 25877 _diffrn_reflns_av_R_equivalents 0.1008 _diffrn_reflns_av_sigmaI/netI 0.1109 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -39 _diffrn_reflns_limit_k_max 39 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.35 _diffrn_reflns_theta_max 27.88 _reflns_number_total 7299 _reflns_number_gt 4809 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r2' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r2' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'CrystalStructure 4.0' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2009)' _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^)+(0.0225P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7299 _refine_ls_number_parameters 367 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0689 _refine_ls_R_factor_gt 0.0471 _refine_ls_wR_factor_ref 0.0929 _refine_ls_wR_factor_gt 0.0889 _refine_ls_goodness_of_fit_ref 0.923 _refine_ls_restrained_S_all 0.923 _refine_ls_shift/su_max 0.002 _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 Te1 Te 0.75789(3) 0.111225(13) 0.63814(2) 0.02456(11) Uani 1 1 d . . . Te2 Te 0.89224(3) 0.070984(13) 0.48946(2) 0.02369(11) Uani 1 1 d . . . Fe1 Fe 0.76651(6) 0.13956(2) 0.51077(4) 0.01169(17) Uani 1 1 d . . . Fe2 Fe 0.96745(7) 0.12061(3) 0.59365(4) 0.01944(19) Uani 1 1 d . . . O1 O 0.9116(3) 0.18130(12) 0.4053(2) 0.0182(9) Uani 1 1 d . . . O2 O 0.7301(3) 0.22647(12) 0.5736(2) 0.0208(9) Uani 1 1 d . . . O3 O 1.1568(4) 0.15097(15) 0.5039(2) 0.0339(11) Uani 1 1 d . . . O4 O 0.9922(4) 0.20519(16) 0.6716(2) 0.0402(12) Uani 1 1 d . . . O5 O 1.1057(4) 0.05653(17) 0.6871(3) 0.0521(15) Uani 1 1 d . . . N1 N 0.5815(3) 0.11421(14) 0.3873(2) 0.0117(9) Uani 1 1 d . . . N2 N 0.4905(4) 0.13633(14) 0.4772(2) 0.0146(10) Uani 1 1 d . . . C1 C 0.8505(5) 0.16477(17) 0.4448(3) 0.0151(12) Uani 1 1 d . . . C2 C 0.7396(4) 0.19246(18) 0.5482(3) 0.0150(12) Uani 1 1 d . . . C3 C 1.0816(5) 0.1388(2) 0.5383(3) 0.0257(14) Uani 1 1 d . . . C4 C 0.9810(5) 0.1717(2) 0.6434(3) 0.0246(14) Uani 1 1 d . . . C5 C 1.0512(5) 0.0822(2) 0.6516(3) 0.0332(16) Uani 1 1 d . . . C6 C 0.6060(4) 0.13001(16) 0.4563(3) 0.0108(11) Uani 1 1 d . . . C7 C 0.4580(4) 0.11046(17) 0.3674(3) 0.0163(12) Uani 1 1 d . . . H7 H 0.4207 0.0998 0.3226 0.020 Uiso 1 1 calc R . . C8 C 0.4015(5) 0.12457(18) 0.4233(3) 0.0186(13) Uani 1 1 d . . . H8 H 0.3156 0.1263 0.4258 0.022 Uiso 1 1 calc R . . C9 C 0.6683(4) 0.10842(17) 0.3330(3) 0.0122(11) Uani 1 1 d . . . C10 C 0.7023(5) 0.14608(17) 0.2957(3) 0.0146(12) Uani 1 1 d . . . C11 C 0.7822(4) 0.13927(19) 0.2424(3) 0.0182(12) Uani 1 1 d . . . H11 H 0.8094 0.1643 0.2171 0.022 Uiso 1 1 calc R . . C12 C 0.8230(4) 0.09769(19) 0.2249(3) 0.0174(12) Uani 1 1 d . . . C13 C 0.7820(5) 0.06119(18) 0.2619(3) 0.0181(12) Uani 1 1 d . . . H13 H 0.8085 0.0323 0.2497 0.022 Uiso 1 1 calc R . . C14 C 0.7033(4) 0.06570(18) 0.3161(3) 0.0153(12) Uani 1 1 d . . . C15 C 0.6526(5) 0.19116(17) 0.3090(3) 0.0191(12) Uani 1 1 d . . . H15A H 0.7085 0.2069 0.3444 0.023 Uiso 1 1 calc R . . H15B H 0.5724 0.1883 0.3279 0.023 Uiso 1 1 calc R . . H15C H 0.6442 0.2079 0.2636 0.023 Uiso 1 1 calc R . . C16 C 0.9058(5) 0.0914(2) 0.1642(3) 0.0272(15) Uani 1 1 d . . . H16A H 0.8558 0.0863 0.1186 0.033 Uiso 1 1 calc R . . H16B H 0.9593 0.0658 0.1750 0.033 Uiso 1 1 calc R . . H16C H 0.9557 0.1181 0.1599 0.033 Uiso 1 1 calc R . . C17 C 0.6557(5) 0.02563(17) 0.3525(3) 0.0238(14) Uani 1 1 d . . . H17A H 0.6488 0.0323 0.4036 0.029 Uiso 1 1 calc R . . H17B H 0.7121 0.0007 0.3486 0.029 Uiso 1 1 calc R . . H17C H 0.5751 0.0177 0.3292 0.029 Uiso 1 1 calc R . . C18 C 0.4560(4) 0.15819(17) 0.5426(3) 0.0142(12) Uani 1 1 d . . . C19 C 0.4238(5) 0.13207(18) 0.5997(3) 0.0178(12) Uani 1 1 d . . . C20 C 0.3856(5) 0.15363(19) 0.6599(3) 0.0208(13) Uani 1 1 d . . . H20 H 0.3654 0.1365 0.7002 0.025 Uiso 1 1 calc R . . C21 C 0.3762(5) 0.19915(19) 0.6625(3) 0.0233(14) Uani 1 1 d . . . C22 C 0.4046(5) 0.22395(19) 0.6032(3) 0.0217(13) Uani 1 1 d . . . H22 H 0.3969 0.2554 0.6047 0.026 Uiso 1 1 calc R . . C23 C 0.4441(4) 0.20411(17) 0.5416(3) 0.0146(12) Uani 1 1 d . . . C24 C 0.4215(5) 0.08229(17) 0.5952(3) 0.0263(15) Uani 1 1 d . . . H24A H 0.3446 0.0726 0.5692 0.032 Uiso 1 1 calc R . . H24B H 0.4283 0.0697 0.6441 0.032 Uiso 1 1 calc R . . H24C H 0.4903 0.0720 0.5694 0.032 Uiso 1 1 calc R . . C25 C 0.3315(5) 0.2217(2) 0.7273(3) 0.0337(16) Uani 1 1 d . . . H25A H 0.2419 0.2215 0.7232 0.040 Uiso 1 1 calc R . . H25B H 0.3608 0.2524 0.7297 0.040 Uiso 1 1 calc R . . H25C H 0.3624 0.2058 0.7712 0.040 Uiso 1 1 calc R . . C26 C 0.4667(5) 0.23136(18) 0.4766(3) 0.0215(13) Uani 1 1 d . . . H26A H 0.5445 0.2225 0.4589 0.026 Uiso 1 1 calc R . . H26B H 0.4701 0.2629 0.4899 0.026 Uiso 1 1 calc R . . H26C H 0.4003 0.2265 0.4386 0.026 Uiso 1 1 calc R . . C27 C 0.7291(6) 0.0407(2) 0.6432(3) 0.0357(17) Uani 1 1 d . . . H27A H 0.8001 0.0275 0.6721 0.043 Uiso 1 1 calc R . . H27B H 0.6565 0.0355 0.6701 0.043 Uiso 1 1 calc R . . C28 C 0.7112(5) 0.01592(19) 0.5741(4) 0.0325(16) Uani 1 1 d . . . H28A H 0.6475 0.0312 0.5422 0.039 Uiso 1 1 calc R . . H28B H 0.6801 -0.0141 0.5842 0.039 Uiso 1 1 calc R . . C29 C 0.8227(6) 0.0111(2) 0.5344(4) 0.0348(17) Uani 1 1 d . . . H29A H 0.8044 -0.0104 0.4945 0.042 Uiso 1 1 calc R . . H29B H 0.8882 -0.0020 0.5678 0.042 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 Te1 0.0275(2) 0.0271(2) 0.0202(2) 0.00709(18) 0.00865(17) 0.00697(17) Te2 0.0247(2) 0.0225(2) 0.0250(2) 0.00195(18) 0.00828(17) 0.00693(17) Fe1 0.0119(4) 0.0120(4) 0.0117(4) 0.0005(3) 0.0042(3) 0.0018(3) Fe2 0.0166(4) 0.0270(5) 0.0149(4) 0.0022(4) 0.0023(3) 0.0081(4) O1 0.015(2) 0.020(2) 0.021(2) 0.0007(17) 0.0050(17) -0.0056(16) O2 0.024(2) 0.019(2) 0.020(2) -0.0063(18) 0.0004(18) -0.0002(17) O3 0.021(2) 0.052(3) 0.030(3) -0.005(2) 0.012(2) -0.001(2) O4 0.046(3) 0.046(3) 0.029(3) -0.011(2) 0.006(2) -0.001(2) O5 0.052(3) 0.063(4) 0.040(3) 0.017(3) -0.003(3) 0.037(3) N1 0.007(2) 0.016(2) 0.012(2) -0.0005(19) 0.0027(18) -0.0003(18) N2 0.014(2) 0.016(2) 0.014(2) -0.0020(19) 0.004(2) -0.0031(19) C1 0.015(3) 0.013(3) 0.017(3) -0.004(2) -0.003(2) 0.006(2) C2 0.008(3) 0.024(3) 0.013(3) 0.004(2) 0.000(2) -0.002(2) C3 0.022(3) 0.033(4) 0.022(4) -0.007(3) -0.002(3) 0.012(3) C4 0.017(3) 0.043(4) 0.014(3) 0.004(3) 0.003(3) 0.002(3) C5 0.025(3) 0.050(4) 0.025(4) -0.002(3) 0.002(3) 0.014(3) C6 0.015(3) 0.006(2) 0.013(3) 0.000(2) 0.010(2) 0.002(2) C7 0.009(3) 0.022(3) 0.017(3) -0.005(2) 0.000(2) -0.005(2) C8 0.011(3) 0.023(3) 0.022(3) -0.003(3) 0.003(2) -0.003(2) C9 0.008(2) 0.019(3) 0.010(3) -0.003(2) 0.002(2) -0.003(2) C10 0.014(3) 0.019(3) 0.010(3) -0.004(2) -0.002(2) -0.001(2) C11 0.017(3) 0.027(3) 0.011(3) -0.001(2) -0.001(2) -0.011(2) C12 0.010(3) 0.028(3) 0.014(3) -0.007(2) 0.001(2) -0.007(2) C13 0.016(3) 0.022(3) 0.017(3) -0.011(2) 0.001(2) 0.004(2) C14 0.011(3) 0.021(3) 0.014(3) -0.001(2) 0.001(2) -0.002(2) C15 0.023(3) 0.017(3) 0.018(3) 0.001(2) 0.001(3) -0.002(2) C16 0.020(3) 0.042(4) 0.022(4) -0.008(3) 0.011(3) 0.000(3) C17 0.025(3) 0.015(3) 0.031(4) -0.001(3) 0.003(3) -0.001(2) C18 0.005(2) 0.017(3) 0.021(3) -0.005(2) 0.003(2) 0.000(2) C19 0.015(3) 0.017(3) 0.022(3) 0.000(2) 0.006(2) -0.001(2) C20 0.015(3) 0.028(3) 0.021(3) -0.003(3) 0.010(3) -0.003(2) C21 0.021(3) 0.028(3) 0.022(3) -0.010(3) 0.011(3) -0.004(3) C22 0.018(3) 0.019(3) 0.029(4) -0.007(3) 0.007(3) 0.001(2) C23 0.008(3) 0.013(3) 0.023(3) -0.002(2) 0.005(2) -0.002(2) C24 0.033(4) 0.017(3) 0.032(4) 0.002(3) 0.018(3) -0.005(3) C25 0.041(4) 0.032(4) 0.031(4) -0.008(3) 0.018(3) 0.003(3) C26 0.019(3) 0.018(3) 0.027(4) 0.000(3) -0.002(3) 0.002(2) C27 0.048(4) 0.033(4) 0.028(4) 0.019(3) 0.015(3) 0.004(3) C28 0.034(4) 0.016(3) 0.049(5) 0.011(3) 0.009(3) 0.002(3) C29 0.045(4) 0.022(3) 0.039(4) 0.004(3) 0.010(3) 0.012(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 Te1 C27 2.148(6) . ? Te1 Fe1 2.5244(9) . ? Te1 Fe2 2.5311(8) . ? Te2 C29 2.153(6) . ? Te2 Fe2 2.5243(10) . ? Te2 Fe1 2.5335(8) . ? Fe1 C1 1.769(5) . ? Fe1 C2 1.772(6) . ? Fe1 C6 1.976(5) . ? Fe1 Fe2 2.6397(11) . ? Fe2 C3 1.777(6) . ? Fe2 C5 1.779(7) . ? Fe2 C4 1.791(7) . ? O1 C1 1.150(6) . ? O2 C2 1.136(6) . ? O3 C3 1.149(6) . ? O4 C4 1.139(7) . ? O5 C5 1.148(7) . ? N1 C6 1.371(6) . ? N1 C7 1.379(6) . ? N1 C9 1.459(6) . ? N2 C6 1.373(6) . ? N2 C8 1.382(7) . ? N2 C18 1.460(6) . ? C7 C8 1.325(7) . ? C7 H7 0.9500 . ? C8 H8 0.9500 . ? C9 C14 1.386(7) . ? C9 C10 1.396(7) . ? C10 C11 1.396(7) . ? C10 C15 1.491(7) . ? C11 C12 1.377(7) . ? C11 H11 0.9500 . ? C12 C13 1.391(7) . ? C12 C16 1.522(6) . ? C13 C14 1.391(7) . ? C13 H13 0.9500 . ? C14 C17 1.499(7) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 C23 1.388(7) . ? C18 C19 1.392(7) . ? C19 C20 1.389(7) . ? C19 C24 1.500(7) . ? C20 C21 1.374(8) . ? C20 H20 0.9500 . ? C21 C22 1.388(8) . ? C21 C25 1.501(7) . ? C22 C23 1.394(7) . ? C22 H22 0.9500 . ? C23 C26 1.498(7) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C28 1.482(9) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C29 1.493(7) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? 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 C27 Te1 Fe1 113.11(17) . . ? C27 Te1 Fe2 105.46(17) . . ? Fe1 Te1 Fe2 62.95(3) . . ? C29 Te2 Fe2 107.51(19) . . ? C29 Te2 Fe1 113.77(15) . . ? Fe2 Te2 Fe1 62.92(3) . . ? C1 Fe1 C2 90.1(2) . . ? C1 Fe1 C6 101.8(2) . . ? C2 Fe1 C6 99.1(2) . . ? C1 Fe1 Te1 149.22(18) . . ? C2 Fe1 Te1 85.08(17) . . ? C6 Fe1 Te1 108.96(14) . . ? C1 Fe1 Te2 85.13(16) . . ? C2 Fe1 Te2 154.83(17) . . ? C6 Fe1 Te2 106.04(14) . . ? Te1 Fe1 Te2 86.44(3) . . ? C1 Fe1 Fe2 92.02(17) . . ? C2 Fe1 Fe2 97.22(17) . . ? C6 Fe1 Fe2 158.48(14) . . ? Te1 Fe1 Fe2 58.65(3) . . ? Te2 Fe1 Fe2 58.37(3) . . ? C3 Fe2 C5 101.3(3) . . ? C3 Fe2 C4 90.2(3) . . ? C5 Fe2 C4 103.3(3) . . ? C3 Fe2 Te2 86.4(2) . . ? C5 Fe2 Te2 101.3(2) . . ? C4 Fe2 Te2 155.3(2) . . ? C3 Fe2 Te1 158.86(19) . . ? C5 Fe2 Te1 99.62(19) . . ? C4 Fe2 Te1 87.92(17) . . ? Te2 Fe2 Te1 86.50(3) . . ? C3 Fe2 Fe1 101.12(19) . . ? C5 Fe2 Fe1 148.7(2) . . ? C4 Fe2 Fe1 98.19(19) . . ? Te2 Fe2 Fe1 58.71(3) . . ? Te1 Fe2 Fe1 58.40(2) . . ? C6 N1 C7 112.6(4) . . ? C6 N1 C9 127.0(4) . . ? C7 N1 C9 119.6(4) . . ? C6 N2 C8 111.8(4) . . ? C6 N2 C18 127.8(4) . . ? C8 N2 C18 119.9(4) . . ? O1 C1 Fe1 175.5(5) . . ? O2 C2 Fe1 175.6(5) . . ? O3 C3 Fe2 178.4(6) . . ? O4 C4 Fe2 176.1(5) . . ? O5 C5 Fe2 177.8(6) . . ? N1 C6 N2 101.7(4) . . ? N1 C6 Fe1 128.4(3) . . ? N2 C6 Fe1 129.8(4) . . ? C8 C7 N1 106.5(5) . . ? C8 C7 H7 126.8 . . ? N1 C7 H7 126.8 . . ? C7 C8 N2 107.4(4) . . ? C7 C8 H8 126.3 . . ? N2 C8 H8 126.3 . . ? C14 C9 C10 123.2(4) . . ? C14 C9 N1 118.7(4) . . ? C10 C9 N1 117.8(4) . . ? C9 C10 C11 116.5(5) . . ? C9 C10 C15 122.5(4) . . ? C11 C10 C15 120.9(5) . . ? C12 C11 C10 122.6(5) . . ? C12 C11 H11 118.7 . . ? C10 C11 H11 118.7 . . ? C11 C12 C13 118.3(5) . . ? C11 C12 C16 121.1(5) . . ? C13 C12 C16 120.6(5) . . ? C14 C13 C12 122.0(5) . . ? C14 C13 H13 119.0 . . ? C12 C13 H13 119.0 . . ? C9 C14 C13 117.2(5) . . ? C9 C14 C17 121.9(4) . . ? C13 C14 C17 120.9(5) . . ? C10 C15 H15A 109.5 . . ? C10 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C10 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C12 C16 H16A 109.5 . . ? C12 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C12 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C14 C17 H17A 109.5 . . ? C14 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C14 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C23 C18 C19 122.8(5) . . ? C23 C18 N2 118.0(5) . . ? C19 C18 N2 118.9(5) . . ? C20 C19 C18 117.8(5) . . ? C20 C19 C24 120.4(5) . . ? C18 C19 C24 121.6(5) . . ? C21 C20 C19 121.5(5) . . ? C21 C20 H20 119.3 . . ? C19 C20 H20 119.3 . . ? C20 C21 C22 119.0(5) . . ? C20 C21 C25 120.6(5) . . ? C22 C21 C25 120.4(5) . . ? C21 C22 C23 122.0(5) . . ? C21 C22 H22 119.0 . . ? C23 C22 H22 119.0 . . ? C18 C23 C22 116.8(5) . . ? C18 C23 C26 122.2(5) . . ? C22 C23 C26 120.9(5) . . ? C19 C24 H24A 109.5 . . ? C19 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C19 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C21 C25 H25A 109.5 . . ? C21 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C21 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C23 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C23 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C28 C27 Te1 117.9(4) . . ? C28 C27 H27A 107.8 . . ? Te1 C27 H27A 107.8 . . ? C28 C27 H27B 107.8 . . ? Te1 C27 H27B 107.8 . . ? H27A C27 H27B 107.2 . . ? C27 C28 C29 115.2(6) . . ? C27 C28 H28A 108.5 . . ? C29 C28 H28A 108.5 . . ? C27 C28 H28B 108.5 . . ? C29 C28 H28B 108.5 . . ? H28A C28 H28B 107.5 . . ? C28 C29 Te2 116.5(4) . . ? C28 C29 H29A 108.2 . . ? Te2 C29 H29A 108.2 . . ? C28 C29 H29B 108.2 . . ? Te2 C29 H29B 108.2 . . ? H29A C29 H29B 107.3 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C27 Te1 Fe1 C1 -115.7(4) . . . . ? Fe2 Te1 Fe1 C1 -19.6(3) . . . . ? C27 Te1 Fe1 C2 162.3(3) . . . . ? Fe2 Te1 Fe1 C2 -101.55(16) . . . . ? C27 Te1 Fe1 C6 64.3(2) . . . . ? Fe2 Te1 Fe1 C6 160.48(15) . . . . ? C27 Te1 Fe1 Te2 -41.44(19) . . . . ? Fe2 Te1 Fe1 Te2 54.73(3) . . . . ? C27 Te1 Fe1 Fe2 -96.17(19) . . . . ? C29 Te2 Fe1 C1 -166.3(3) . . . . ? Fe2 Te2 Fe1 C1 95.39(18) . . . . ? C29 Te2 Fe1 C2 113.8(4) . . . . ? Fe2 Te2 Fe1 C2 15.5(4) . . . . ? C29 Te2 Fe1 C6 -65.4(3) . . . . ? Fe2 Te2 Fe1 C6 -163.69(14) . . . . ? C29 Te2 Fe1 Te1 43.3(2) . . . . ? Fe2 Te2 Fe1 Te1 -54.97(3) . . . . ? C29 Te2 Fe1 Fe2 98.3(2) . . . . ? C29 Te2 Fe2 C3 146.4(2) . . . . ? Fe1 Te2 Fe2 C3 -105.31(19) . . . . ? C29 Te2 Fe2 C5 45.6(3) . . . . ? Fe1 Te2 Fe2 C5 153.9(2) . . . . ? C29 Te2 Fe2 C4 -130.8(4) . . . . ? Fe1 Te2 Fe2 C4 -22.5(4) . . . . ? C29 Te2 Fe2 Te1 -53.51(16) . . . . ? Fe1 Te2 Fe2 Te1 54.75(2) . . . . ? C29 Te2 Fe2 Fe1 -108.26(16) . . . . ? C27 Te1 Fe2 C3 124.1(6) . . . . ? Fe1 Te1 Fe2 C3 15.6(5) . . . . ? C27 Te1 Fe2 C5 -47.5(3) . . . . ? Fe1 Te1 Fe2 C5 -155.9(2) . . . . ? C27 Te1 Fe2 C4 -150.6(3) . . . . ? Fe1 Te1 Fe2 C4 100.93(19) . . . . ? C27 Te1 Fe2 Te2 53.41(19) . . . . ? Fe1 Te1 Fe2 Te2 -55.02(3) . . . . ? C27 Te1 Fe2 Fe1 108.43(19) . . . . ? C1 Fe1 Fe2 C3 -4.2(3) . . . . ? C2 Fe1 Fe2 C3 -94.6(3) . . . . ? C6 Fe1 Fe2 C3 126.2(4) . . . . ? Te1 Fe1 Fe2 C3 -174.3(2) . . . . ? Te2 Fe1 Fe2 C3 78.8(2) . . . . ? C1 Fe1 Fe2 C5 -139.2(4) . . . . ? C2 Fe1 Fe2 C5 130.4(4) . . . . ? C6 Fe1 Fe2 C5 -8.8(5) . . . . ? Te1 Fe1 Fe2 C5 50.7(4) . . . . ? Te2 Fe1 Fe2 C5 -56.2(4) . . . . ? C1 Fe1 Fe2 C4 87.7(2) . . . . ? C2 Fe1 Fe2 C4 -2.7(2) . . . . ? C6 Fe1 Fe2 C4 -141.9(4) . . . . ? Te1 Fe1 Fe2 C4 -82.45(18) . . . . ? Te2 Fe1 Fe2 C4 170.70(18) . . . . ? C1 Fe1 Fe2 Te2 -83.03(17) . . . . ? C2 Fe1 Fe2 Te2 -173.42(16) . . . . ? C6 Fe1 Fe2 Te2 47.4(4) . . . . ? Te1 Fe1 Fe2 Te2 106.85(3) . . . . ? C1 Fe1 Fe2 Te1 170.12(17) . . . . ? C2 Fe1 Fe2 Te1 79.73(16) . . . . ? C6 Fe1 Fe2 Te1 -59.5(4) . . . . ? Te2 Fe1 Fe2 Te1 -106.85(3) . . . . ? C2 Fe1 C1 O1 80(6) . . . . ? C6 Fe1 C1 O1 180(100) . . . . ? Te1 Fe1 C1 O1 0(6) . . . . ? Te2 Fe1 C1 O1 -75(6) . . . . ? Fe2 Fe1 C1 O1 -17(6) . . . . ? C1 Fe1 C2 O2 -69(6) . . . . ? C6 Fe1 C2 O2 -171(6) . . . . ? Te1 Fe1 C2 O2 80(6) . . . . ? Te2 Fe1 C2 O2 9(7) . . . . ? Fe2 Fe1 C2 O2 23(6) . . . . ? C5 Fe2 C3 O3 -66(21) . . . . ? C4 Fe2 C3 O3 38(21) . . . . ? Te2 Fe2 C3 O3 -167(100) . . . . ? Te1 Fe2 C3 O3 123(21) . . . . ? Fe1 Fe2 C3 O3 136(21) . . . . ? C3 Fe2 C4 O4 24(8) . . . . ? C5 Fe2 C4 O4 125(8) . . . . ? Te2 Fe2 C4 O4 -58(9) . . . . ? Te1 Fe2 C4 O4 -135(8) . . . . ? Fe1 Fe2 C4 O4 -78(8) . . . . ? C3 Fe2 C5 O5 -66(17) . . . . ? C4 Fe2 C5 O5 -159(16) . . . . ? Te2 Fe2 C5 O5 23(17) . . . . ? Te1 Fe2 C5 O5 111(17) . . . . ? Fe1 Fe2 C5 O5 69(17) . . . . ? C7 N1 C6 N2 -0.8(5) . . . . ? C9 N1 C6 N2 168.9(4) . . . . ? C7 N1 C6 Fe1 177.9(4) . . . . ? C9 N1 C6 Fe1 -12.3(7) . . . . ? C8 N2 C6 N1 0.3(5) . . . . ? C18 N2 C6 N1 -171.3(5) . . . . ? C8 N2 C6 Fe1 -178.4(4) . . . . ? C18 N2 C6 Fe1 9.9(8) . . . . ? C1 Fe1 C6 N1 43.6(5) . . . . ? C2 Fe1 C6 N1 135.7(4) . . . . ? Te1 Fe1 C6 N1 -136.4(4) . . . . ? Te2 Fe1 C6 N1 -44.6(5) . . . . ? Fe2 Fe1 C6 N1 -85.3(6) . . . . ? C1 Fe1 C6 N2 -137.9(5) . . . . ? C2 Fe1 C6 N2 -45.9(5) . . . . ? Te1 Fe1 C6 N2 42.0(5) . . . . ? Te2 Fe1 C6 N2 133.8(4) . . . . ? Fe2 Fe1 C6 N2 93.1(5) . . . . ? C6 N1 C7 C8 1.0(6) . . . . ? C9 N1 C7 C8 -169.6(4) . . . . ? N1 C7 C8 N2 -0.7(6) . . . . ? C6 N2 C8 C7 0.3(6) . . . . ? C18 N2 C8 C7 172.7(5) . . . . ? C6 N1 C9 C14 107.4(6) . . . . ? C7 N1 C9 C14 -83.4(6) . . . . ? C6 N1 C9 C10 -78.8(6) . . . . ? C7 N1 C9 C10 90.3(6) . . . . ? C14 C9 C10 C11 -4.4(8) . . . . ? N1 C9 C10 C11 -177.8(4) . . . . ? C14 C9 C10 C15 172.9(5) . . . . ? N1 C9 C10 C15 -0.6(8) . . . . ? C9 C10 C11 C12 2.1(8) . . . . ? C15 C10 C11 C12 -175.2(5) . . . . ? C10 C11 C12 C13 0.4(8) . . . . ? C10 C11 C12 C16 177.4(5) . . . . ? C11 C12 C13 C14 -1.0(8) . . . . ? C16 C12 C13 C14 -178.0(5) . . . . ? C10 C9 C14 C13 3.9(8) . . . . ? N1 C9 C14 C13 177.3(5) . . . . ? C10 C9 C14 C17 -174.2(5) . . . . ? N1 C9 C14 C17 -0.8(7) . . . . ? C12 C13 C14 C9 -1.1(8) . . . . ? C12 C13 C14 C17 177.0(5) . . . . ? C6 N2 C18 C23 84.7(7) . . . . ? C8 N2 C18 C23 -86.4(6) . . . . ? C6 N2 C18 C19 -102.2(6) . . . . ? C8 N2 C18 C19 86.7(6) . . . . ? C23 C18 C19 C20 -4.1(8) . . . . ? N2 C18 C19 C20 -176.9(5) . . . . ? C23 C18 C19 C24 171.6(5) . . . . ? N2 C18 C19 C24 -1.1(8) . . . . ? C18 C19 C20 C21 1.8(8) . . . . ? C24 C19 C20 C21 -174.0(6) . . . . ? C19 C20 C21 C22 0.6(9) . . . . ? C19 C20 C21 C25 178.3(5) . . . . ? C20 C21 C22 C23 -1.0(9) . . . . ? C25 C21 C22 C23 -178.7(5) . . . . ? C19 C18 C23 C22 3.8(8) . . . . ? N2 C18 C23 C22 176.6(4) . . . . ? C19 C18 C23 C26 -173.5(5) . . . . ? N2 C18 C23 C26 -0.7(8) . . . . ? C21 C22 C23 C18 -1.1(8) . . . . ? C21 C22 C23 C26 176.2(5) . . . . ? Fe1 Te1 C27 C28 -2.9(5) . . . . ? Fe2 Te1 C27 C28 -69.6(5) . . . . ? Te1 C27 C28 C29 71.4(6) . . . . ? C27 C28 C29 Te2 -68.3(7) . . . . ? Fe2 Te2 C29 C28 66.3(5) . . . . ? Fe1 Te2 C29 C28 -1.2(6) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.88 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.355 _refine_diff_density_min -1.344 _refine_diff_density_rms 0.150 data_8 _database_code_depnum_ccdc_archive 'CCDC 898307' #TrackingRef '4.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H33 Fe2 N O4 P2 Te2' _chemical_formula_sum 'C34 H33 Fe2 N O4 P2 Te2' _chemical_formula_weight 948.45 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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' Te Te -0.5308 1.6751 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.2150(10) _cell_length_b 10.5560(12) _cell_length_c 19.532(2) _cell_angle_alpha 102.470(6) _cell_angle_beta 91.823(2) _cell_angle_gamma 109.663(7) _cell_volume 1735.6(3) _cell_formula_units_Z 2 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 6235 _cell_measurement_theta_min 2.10 _cell_measurement_theta_max 27.90 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.815 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 924 _exptl_absorpt_coefficient_mu 2.614 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5971 _exptl_absorpt_correction_T_max 0.6505 _exptl_absorpt_process_details Crystalclear _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator multilayer _diffrn_measurement_device_type 'Rigaku Saturn724 CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.222 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 20585 _diffrn_reflns_av_R_equivalents 0.0324 _diffrn_reflns_av_sigmaI/netI 0.0511 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.11 _diffrn_reflns_theta_max 27.86 _reflns_number_total 8218 _reflns_number_gt 6879 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r2' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r2' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'CrystalStructure 4.0' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2009)' _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^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8218 _refine_ls_number_parameters 407 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0277 _refine_ls_R_factor_gt 0.0244 _refine_ls_wR_factor_ref 0.0559 _refine_ls_wR_factor_gt 0.0552 _refine_ls_goodness_of_fit_ref 0.942 _refine_ls_restrained_S_all 0.942 _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 Te1 Te 0.484028(17) 0.981818(15) 0.297872(8) 0.01518(5) Uani 1 1 d . . . Te2 Te 0.825060(18) 0.916104(18) 0.309494(9) 0.02171(5) Uani 1 1 d . . . Fe1 Fe 0.55699(4) 0.79781(3) 0.341695(17) 0.01478(8) Uani 1 1 d . . . Fe2 Fe 0.59315(4) 0.82556(3) 0.214916(18) 0.01645(8) Uani 1 1 d . . . P1 P 0.31206(7) 0.66241(6) 0.32048(3) 0.01297(12) Uani 1 1 d . . . P2 P 0.34877(7) 0.69496(6) 0.17488(3) 0.01539(13) Uani 1 1 d . . . O1 O 0.5679(2) 0.85710(18) 0.49527(9) 0.0288(4) Uani 1 1 d . . . O2 O 0.6495(2) 0.55416(19) 0.31352(10) 0.0306(4) Uani 1 1 d . . . O3 O 0.6757(2) 0.98972(19) 0.11044(10) 0.0364(5) Uani 1 1 d . . . O4 O 0.7463(2) 0.6335(2) 0.15364(10) 0.0330(5) Uani 1 1 d . . . N1 N 0.2302(2) 0.63348(19) 0.23626(10) 0.0146(4) Uani 1 1 d . . . C1 C 0.5647(3) 0.8378(2) 0.43465(13) 0.0192(5) Uani 1 1 d . . . C2 C 0.6122(3) 0.6502(3) 0.32548(13) 0.0216(5) Uani 1 1 d . . . C3 C 0.6409(3) 0.9250(3) 0.15202(13) 0.0233(6) Uani 1 1 d . . . C4 C 0.6804(3) 0.7049(3) 0.17740(13) 0.0232(6) Uani 1 1 d . . . C5 C 0.6577(3) 1.1877(3) 0.33527(15) 0.0273(6) Uani 1 1 d . . . H5A H 0.7016 1.2203 0.2940 0.033 Uiso 1 1 calc R . . H5B H 0.6059 1.2513 0.3583 0.033 Uiso 1 1 calc R . . C6 C 0.7900(3) 1.1978(3) 0.38672(14) 0.0276(6) Uani 1 1 d . . . H6A H 0.8452 1.2963 0.4109 0.033 Uiso 1 1 calc R . . H6B H 0.7471 1.1473 0.4230 0.033 Uiso 1 1 calc R . . C7 C 0.9041(3) 1.1384(3) 0.35079(15) 0.0300(6) Uani 1 1 d . . . H7A H 0.9972 1.1655 0.3850 0.036 Uiso 1 1 calc R . . H7B H 0.9370 1.1828 0.3113 0.036 Uiso 1 1 calc R . . C8 C 0.1697(3) 0.7044(2) 0.37620(11) 0.0148(5) Uani 1 1 d . . . C9 C 0.1967(3) 0.8405(2) 0.41275(12) 0.0165(5) Uani 1 1 d . . . H9 H 0.2892 0.9123 0.4086 0.020 Uiso 1 1 calc R . . C10 C 0.0894(3) 0.8720(2) 0.45514(13) 0.0213(5) Uani 1 1 d . . . H10 H 0.1085 0.9653 0.4795 0.026 Uiso 1 1 calc R . . C11 C -0.0448(3) 0.7686(3) 0.46210(13) 0.0211(5) Uani 1 1 d . . . H11 H -0.1186 0.7907 0.4906 0.025 Uiso 1 1 calc R . . C12 C -0.0713(3) 0.6327(3) 0.42750(13) 0.0220(5) Uani 1 1 d . . . H12 H -0.1624 0.5610 0.4330 0.026 Uiso 1 1 calc R . . C13 C 0.0348(3) 0.6010(2) 0.38474(12) 0.0198(5) Uani 1 1 d . . . H13 H 0.0153 0.5074 0.3609 0.024 Uiso 1 1 calc R . . C14 C 0.2952(3) 0.4946(2) 0.33816(12) 0.0150(5) Uani 1 1 d . . . C15 C 0.3176(3) 0.4905(2) 0.40869(12) 0.0178(5) Uani 1 1 d . . . H15 H 0.3251 0.5689 0.4452 0.021 Uiso 1 1 calc R . . C16 C 0.3290(3) 0.3730(2) 0.42580(13) 0.0188(5) Uani 1 1 d . . . H16 H 0.3464 0.3718 0.4738 0.023 Uiso 1 1 calc R . . C17 C 0.3149(3) 0.2574(3) 0.37265(13) 0.0211(5) Uani 1 1 d . . . H17 H 0.3195 0.1759 0.3843 0.025 Uiso 1 1 calc R . . C18 C 0.2943(3) 0.2605(2) 0.30288(13) 0.0204(5) Uani 1 1 d . . . H18 H 0.2857 0.1815 0.2666 0.025 Uiso 1 1 calc R . . C19 C 0.2859(3) 0.3792(2) 0.28553(12) 0.0177(5) Uani 1 1 d . . . H19 H 0.2737 0.3814 0.2374 0.021 Uiso 1 1 calc R . . C20 C 0.3072(3) 0.5359(2) 0.10498(12) 0.0187(5) Uani 1 1 d . . . C21 C 0.3857(3) 0.4467(3) 0.11324(13) 0.0241(6) Uani 1 1 d . . . H21 H 0.4626 0.4726 0.1523 0.029 Uiso 1 1 calc R . . C22 C 0.3521(3) 0.3206(3) 0.06481(14) 0.0293(6) Uani 1 1 d . . . H22 H 0.4062 0.2606 0.0707 0.035 Uiso 1 1 calc R . . C23 C 0.2403(3) 0.2820(3) 0.00804(14) 0.0330(7) Uani 1 1 d . . . H23 H 0.2182 0.1960 -0.0254 0.040 Uiso 1 1 calc R . . C24 C 0.1608(3) 0.3681(3) -0.00006(14) 0.0309(6) Uani 1 1 d . . . H24 H 0.0826 0.3409 -0.0387 0.037 Uiso 1 1 calc R . . C25 C 0.1945(3) 0.4949(3) 0.04805(13) 0.0250(6) Uani 1 1 d . . . H25 H 0.1396 0.5541 0.0419 0.030 Uiso 1 1 calc R . . C26 C 0.2503(3) 0.7932(2) 0.13675(12) 0.0174(5) Uani 1 1 d . . . C27 C 0.2906(3) 0.8248(3) 0.07229(13) 0.0250(6) Uani 1 1 d . . . H27 H 0.3580 0.7864 0.0467 0.030 Uiso 1 1 calc R . . C28 C 0.2321(3) 0.9124(3) 0.04561(14) 0.0323(7) Uani 1 1 d . . . H28 H 0.2600 0.9336 0.0019 0.039 Uiso 1 1 calc R . . C29 C 0.1338(3) 0.9684(3) 0.08241(14) 0.0316(7) Uani 1 1 d . . . H29 H 0.0942 1.0282 0.0641 0.038 Uiso 1 1 calc R . . C30 C 0.0933(3) 0.9376(2) 0.14566(14) 0.0246(6) Uani 1 1 d . . . H30 H 0.0251 0.9757 0.1708 0.030 Uiso 1 1 calc R . . C31 C 0.1514(3) 0.8511(2) 0.17300(13) 0.0192(5) Uani 1 1 d . . . H31 H 0.1234 0.8313 0.2169 0.023 Uiso 1 1 calc R . . C32 C 0.0602(3) 0.5631(2) 0.21309(12) 0.0160(5) Uani 1 1 d . . . H32A H 0.0365 0.5904 0.1698 0.019 Uiso 1 1 calc R . . H32B H 0.0039 0.5998 0.2501 0.019 Uiso 1 1 calc R . . C33 C -0.0059(3) 0.4049(2) 0.19781(13) 0.0203(5) Uani 1 1 d . . . H33A H 0.0538 0.3651 0.1637 0.024 Uiso 1 1 calc R . . H33B H 0.0027 0.3747 0.2419 0.024 Uiso 1 1 calc R . . C34 C -0.1754(3) 0.3534(3) 0.16741(15) 0.0334(7) Uani 1 1 d . . . H34A H -0.2336 0.3943 0.2010 0.040 Uiso 1 1 calc R . . H34B H -0.2187 0.2522 0.1587 0.040 Uiso 1 1 calc R . . H34C H -0.1829 0.3807 0.1229 0.040 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 Te1 0.01302(8) 0.01653(8) 0.01606(8) 0.00465(6) 0.00129(6) 0.00486(6) Te2 0.01131(9) 0.03034(10) 0.02505(10) 0.01070(8) 0.00319(7) 0.00674(7) Fe1 0.01131(17) 0.01825(17) 0.01573(17) 0.00581(14) 0.00113(14) 0.00536(14) Fe2 0.01464(18) 0.02044(18) 0.01618(18) 0.00627(14) 0.00450(14) 0.00722(15) P1 0.0123(3) 0.0144(3) 0.0129(3) 0.0037(2) 0.0022(2) 0.0053(2) P2 0.0168(3) 0.0181(3) 0.0126(3) 0.0038(2) 0.0021(2) 0.0077(3) O1 0.0371(12) 0.0280(10) 0.0173(9) 0.0061(8) -0.0027(8) 0.0065(9) O2 0.0223(10) 0.0277(10) 0.0465(12) 0.0093(9) 0.0028(9) 0.0147(9) O3 0.0542(14) 0.0279(11) 0.0287(11) 0.0139(9) 0.0183(10) 0.0108(10) O4 0.0288(11) 0.0361(11) 0.0406(12) 0.0083(10) 0.0113(9) 0.0197(9) N1 0.0127(10) 0.0170(10) 0.0140(10) 0.0042(8) 0.0009(8) 0.0049(8) C1 0.0136(12) 0.0162(12) 0.0266(14) 0.0072(11) -0.0020(10) 0.0027(10) C2 0.0121(12) 0.0285(14) 0.0242(14) 0.0092(11) 0.0015(10) 0.0052(11) C3 0.0256(14) 0.0219(13) 0.0222(13) 0.0018(11) 0.0074(11) 0.0098(11) C4 0.0198(13) 0.0274(14) 0.0247(14) 0.0116(11) 0.0047(11) 0.0078(11) C5 0.0215(14) 0.0178(13) 0.0374(16) 0.0077(12) -0.0012(12) 0.0002(11) C6 0.0183(14) 0.0233(13) 0.0339(15) 0.0053(12) -0.0001(12) -0.0009(11) C7 0.0151(13) 0.0308(15) 0.0367(16) 0.0097(13) 0.0008(12) -0.0017(11) C8 0.0145(12) 0.0202(12) 0.0117(11) 0.0049(10) 0.0014(9) 0.0080(10) C9 0.0162(12) 0.0193(12) 0.0158(12) 0.0070(10) 0.0040(10) 0.0067(10) C10 0.0244(14) 0.0173(12) 0.0236(13) 0.0021(10) 0.0042(11) 0.0106(11) C11 0.0178(13) 0.0284(14) 0.0205(13) 0.0069(11) 0.0085(11) 0.0115(11) C12 0.0138(13) 0.0248(13) 0.0249(14) 0.0069(11) 0.0054(11) 0.0029(10) C13 0.0183(13) 0.0178(12) 0.0210(13) 0.0022(10) 0.0032(10) 0.0051(10) C14 0.0116(11) 0.0164(11) 0.0186(12) 0.0063(10) 0.0024(9) 0.0057(9) C15 0.0163(12) 0.0186(12) 0.0189(12) 0.0051(10) 0.0041(10) 0.0059(10) C16 0.0153(12) 0.0241(13) 0.0191(12) 0.0111(11) 0.0049(10) 0.0060(10) C17 0.0177(13) 0.0211(13) 0.0301(14) 0.0125(11) 0.0057(11) 0.0099(10) C18 0.0174(13) 0.0181(12) 0.0270(14) 0.0035(11) 0.0031(11) 0.0088(10) C19 0.0161(12) 0.0232(12) 0.0154(12) 0.0050(10) 0.0017(10) 0.0089(10) C20 0.0213(13) 0.0216(12) 0.0137(12) 0.0047(10) 0.0072(10) 0.0074(11) C21 0.0232(14) 0.0245(14) 0.0240(14) 0.0032(11) 0.0051(11) 0.0091(11) C22 0.0341(16) 0.0269(14) 0.0309(15) 0.0052(12) 0.0105(13) 0.0162(13) C23 0.0420(18) 0.0266(15) 0.0249(15) -0.0051(12) 0.0093(13) 0.0114(13) C24 0.0344(17) 0.0316(15) 0.0201(14) -0.0001(12) -0.0008(12) 0.0076(13) C25 0.0269(15) 0.0274(14) 0.0204(13) 0.0034(11) 0.0042(11) 0.0103(12) C26 0.0186(13) 0.0176(12) 0.0142(12) 0.0044(10) -0.0032(10) 0.0042(10) C27 0.0269(15) 0.0279(14) 0.0204(13) 0.0073(11) 0.0020(11) 0.0091(12) C28 0.0385(17) 0.0368(16) 0.0220(14) 0.0186(13) -0.0012(13) 0.0071(14) C29 0.0358(17) 0.0266(14) 0.0337(16) 0.0135(13) -0.0093(13) 0.0098(13) C30 0.0257(14) 0.0183(13) 0.0288(14) 0.0036(11) -0.0038(12) 0.0081(11) C31 0.0185(13) 0.0174(12) 0.0187(12) 0.0033(10) -0.0034(10) 0.0035(10) C32 0.0127(12) 0.0180(12) 0.0156(12) 0.0048(9) -0.0014(9) 0.0030(9) C33 0.0193(13) 0.0183(12) 0.0221(13) 0.0043(10) -0.0019(11) 0.0058(10) C34 0.0266(16) 0.0199(13) 0.0450(18) 0.0060(13) -0.0092(13) -0.0006(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 Te1 C5 2.172(2) . ? Te1 Fe2 2.5343(4) . ? Te1 Fe1 2.5530(4) . ? Te2 C7 2.164(3) . ? Te2 Fe1 2.5336(4) . ? Te2 Fe2 2.5504(4) . ? Fe1 C2 1.765(3) . ? Fe1 C1 1.766(3) . ? Fe1 P1 2.1960(7) . ? Fe1 Fe2 2.5746(5) . ? Fe2 C3 1.756(3) . ? Fe2 C4 1.769(3) . ? Fe2 P2 2.2173(7) . ? P1 N1 1.7080(19) . ? P1 C14 1.834(2) . ? P1 C8 1.837(2) . ? P2 N1 1.7307(19) . ? P2 C20 1.837(2) . ? P2 C26 1.838(2) . ? O1 C1 1.155(3) . ? O2 C2 1.157(3) . ? O3 C3 1.157(3) . ? O4 C4 1.151(3) . ? N1 C32 1.496(3) . ? C5 C6 1.515(4) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.514(3) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C9 1.393(3) . ? C8 C13 1.394(3) . ? C9 C10 1.389(3) . ? C9 H9 0.9500 . ? C10 C11 1.381(3) . ? C10 H10 0.9500 . ? C11 C12 1.381(3) . ? C11 H11 0.9500 . ? C12 C13 1.384(3) . ? C12 H12 0.9500 . ? C13 H13 0.9500 . ? C14 C19 1.390(3) . ? C14 C15 1.399(3) . ? C15 C16 1.388(3) . ? C15 H15 0.9500 . ? C16 C17 1.386(3) . ? C16 H16 0.9500 . ? C17 C18 1.379(3) . ? C17 H17 0.9500 . ? C18 C19 1.392(3) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C20 C25 1.386(3) . ? C20 C21 1.397(3) . ? C21 C22 1.386(3) . ? C21 H21 0.9500 . ? C22 C23 1.381(4) . ? C22 H22 0.9500 . ? C23 C24 1.376(4) . ? C23 H23 0.9500 . ? C24 C25 1.388(3) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 C31 1.391(3) . ? C26 C27 1.401(3) . ? C27 C28 1.394(4) . ? C27 H27 0.9500 . ? C28 C29 1.380(4) . ? C28 H28 0.9500 . ? C29 C30 1.376(4) . ? C29 H29 0.9500 . ? C30 C31 1.388(3) . ? C30 H30 0.9500 . ? C31 H31 0.9500 . ? C32 C33 1.529(3) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.522(3) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? 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 C5 Te1 Fe2 110.47(7) . . ? C5 Te1 Fe1 112.47(7) . . ? Fe2 Te1 Fe1 60.806(13) . . ? C7 Te2 Fe1 111.60(7) . . ? C7 Te2 Fe2 113.13(7) . . ? Fe1 Te2 Fe2 60.850(13) . . ? C2 Fe1 C1 101.48(11) . . ? C2 Fe1 P1 89.73(8) . . ? C1 Fe1 P1 96.41(8) . . ? C2 Fe1 Te2 83.58(8) . . ? C1 Fe1 Te2 108.13(8) . . ? P1 Fe1 Te2 155.38(2) . . ? C2 Fe1 Te1 150.69(8) . . ? C1 Fe1 Te1 107.76(8) . . ? P1 Fe1 Te1 89.11(2) . . ? Te2 Fe1 Te1 85.395(14) . . ? C2 Fe1 Fe2 91.86(8) . . ? C1 Fe1 Fe2 161.20(8) . . ? P1 Fe1 Fe2 96.84(2) . . ? Te2 Fe1 Fe2 59.897(12) . . ? Te1 Fe1 Fe2 59.239(12) . . ? C3 Fe2 C4 95.70(11) . . ? C3 Fe2 P2 101.00(9) . . ? C4 Fe2 P2 97.90(9) . . ? C3 Fe2 Te1 97.52(8) . . ? C4 Fe2 Te1 165.08(8) . . ? P2 Fe2 Te1 86.34(2) . . ? C3 Fe2 Te2 107.27(9) . . ? C4 Fe2 Te2 84.06(8) . . ? P2 Fe2 Te2 151.34(2) . . ? Te1 Fe2 Te2 85.434(14) . . ? C3 Fe2 Fe1 152.80(8) . . ? C4 Fe2 Fe1 105.39(8) . . ? P2 Fe2 Fe1 93.03(2) . . ? Te1 Fe2 Fe1 59.954(12) . . ? Te2 Fe2 Fe1 59.253(13) . . ? N1 P1 C14 108.27(10) . . ? N1 P1 C8 104.22(10) . . ? C14 P1 C8 99.58(10) . . ? N1 P1 Fe1 114.64(7) . . ? C14 P1 Fe1 108.68(8) . . ? C8 P1 Fe1 120.03(8) . . ? N1 P2 C20 101.23(10) . . ? N1 P2 C26 103.73(10) . . ? C20 P2 C26 103.18(11) . . ? N1 P2 Fe2 116.72(7) . . ? C20 P2 Fe2 119.37(8) . . ? C26 P2 Fe2 110.67(8) . . ? C32 N1 P1 123.69(15) . . ? C32 N1 P2 117.85(15) . . ? P1 N1 P2 118.41(11) . . ? O1 C1 Fe1 176.6(2) . . ? O2 C2 Fe1 178.5(2) . . ? O3 C3 Fe2 178.3(2) . . ? O4 C4 Fe2 175.5(2) . . ? C6 C5 Te1 115.19(17) . . ? C6 C5 H5A 108.5 . . ? Te1 C5 H5A 108.5 . . ? C6 C5 H5B 108.5 . . ? Te1 C5 H5B 108.5 . . ? H5A C5 H5B 107.5 . . ? C7 C6 C5 112.4(2) . . ? C7 C6 H6A 109.1 . . ? C5 C6 H6A 109.1 . . ? C7 C6 H6B 109.1 . . ? C5 C6 H6B 109.1 . . ? H6A C6 H6B 107.9 . . ? C6 C7 Te2 117.11(17) . . ? C6 C7 H7A 108.0 . . ? Te2 C7 H7A 108.0 . . ? C6 C7 H7B 108.0 . . ? Te2 C7 H7B 108.0 . . ? H7A C7 H7B 107.3 . . ? C9 C8 C13 118.4(2) . . ? C9 C8 P1 120.49(18) . . ? C13 C8 P1 121.12(17) . . ? C10 C9 C8 120.5(2) . . ? C10 C9 H9 119.8 . . ? C8 C9 H9 119.8 . . ? C11 C10 C9 120.4(2) . . ? C11 C10 H10 119.8 . . ? C9 C10 H10 119.8 . . ? C10 C11 C12 119.8(2) . . ? C10 C11 H11 120.1 . . ? C12 C11 H11 120.1 . . ? C11 C12 C13 120.0(2) . . ? C11 C12 H12 120.0 . . ? C13 C12 H12 120.0 . . ? C12 C13 C8 121.0(2) . . ? C12 C13 H13 119.5 . . ? C8 C13 H13 119.5 . . ? C19 C14 C15 118.7(2) . . ? C19 C14 P1 123.18(18) . . ? C15 C14 P1 117.30(17) . . ? C16 C15 C14 120.6(2) . . ? C16 C15 H15 119.7 . . ? C14 C15 H15 119.7 . . ? C17 C16 C15 119.8(2) . . ? C17 C16 H16 120.1 . . ? C15 C16 H16 120.1 . . ? C18 C17 C16 120.1(2) . . ? C18 C17 H17 119.9 . . ? C16 C17 H17 119.9 . . ? C17 C18 C19 120.2(2) . . ? C17 C18 H18 119.9 . . ? C19 C18 H18 119.9 . . ? C14 C19 C18 120.5(2) . . ? C14 C19 H19 119.8 . . ? C18 C19 H19 119.8 . . ? C25 C20 C21 118.6(2) . . ? C25 C20 P2 123.65(19) . . ? C21 C20 P2 117.51(19) . . ? C22 C21 C20 120.4(3) . . ? C22 C21 H21 119.8 . . ? C20 C21 H21 119.8 . . ? C23 C22 C21 120.2(3) . . ? C23 C22 H22 119.9 . . ? C21 C22 H22 119.9 . . ? C24 C23 C22 119.9(2) . . ? C24 C23 H23 120.0 . . ? C22 C23 H23 120.0 . . ? C23 C24 C25 120.2(3) . . ? C23 C24 H24 119.9 . . ? C25 C24 H24 119.9 . . ? C20 C25 C24 120.7(2) . . ? C20 C25 H25 119.6 . . ? C24 C25 H25 119.6 . . ? C31 C26 C27 118.5(2) . . ? C31 C26 P2 122.59(18) . . ? C27 C26 P2 118.45(18) . . ? C28 C27 C26 120.2(2) . . ? C28 C27 H27 119.9 . . ? C26 C27 H27 119.9 . . ? C29 C28 C27 120.3(2) . . ? C29 C28 H28 119.9 . . ? C27 C28 H28 119.9 . . ? C30 C29 C28 119.8(2) . . ? C30 C29 H29 120.1 . . ? C28 C29 H29 120.1 . . ? C29 C30 C31 120.5(2) . . ? C29 C30 H30 119.8 . . ? C31 C30 H30 119.8 . . ? C30 C31 C26 120.7(2) . . ? C30 C31 H31 119.7 . . ? C26 C31 H31 119.7 . . ? N1 C32 C33 117.72(19) . . ? N1 C32 H32A 107.9 . . ? C33 C32 H32A 107.9 . . ? N1 C32 H32B 107.9 . . ? C33 C32 H32B 107.9 . . ? H32A C32 H32B 107.2 . . ? C34 C33 C32 109.3(2) . . ? C34 C33 H33A 109.8 . . ? C32 C33 H33A 109.8 . . ? C34 C33 H33B 109.8 . . ? C32 C33 H33B 109.8 . . ? H33A C33 H33B 108.3 . . ? 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 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C7 Te2 Fe1 C2 -158.84(11) . . . . ? Fe2 Te2 Fe1 C2 95.92(8) . . . . ? C7 Te2 Fe1 C1 -58.83(11) . . . . ? Fe2 Te2 Fe1 C1 -164.07(8) . . . . ? C7 Te2 Fe1 P1 126.05(9) . . . . ? Fe2 Te2 Fe1 P1 20.81(5) . . . . ? C7 Te2 Fe1 Te1 48.36(8) . . . . ? Fe2 Te2 Fe1 Te1 -56.879(12) . . . . ? C7 Te2 Fe1 Fe2 105.24(8) . . . . ? C5 Te1 Fe1 C2 -112.33(18) . . . . ? Fe2 Te1 Fe1 C2 -10.65(16) . . . . ? C5 Te1 Fe1 C1 63.37(11) . . . . ? Fe2 Te1 Fe1 C1 165.05(8) . . . . ? C5 Te1 Fe1 P1 159.82(8) . . . . ? Fe2 Te1 Fe1 P1 -98.50(2) . . . . ? C5 Te1 Fe1 Te2 -44.20(8) . . . . ? Fe2 Te1 Fe1 Te2 57.478(12) . . . . ? C5 Te1 Fe1 Fe2 -101.68(8) . . . . ? C5 Te1 Fe2 C3 -58.74(12) . . . . ? Fe1 Te1 Fe2 C3 -163.73(9) . . . . ? C5 Te1 Fe2 C4 93.5(3) . . . . ? Fe1 Te1 Fe2 C4 -11.5(3) . . . . ? C5 Te1 Fe2 P2 -159.37(8) . . . . ? Fe1 Te1 Fe2 P2 95.64(2) . . . . ? C5 Te1 Fe2 Te2 48.10(8) . . . . ? Fe1 Te1 Fe2 Te2 -56.887(12) . . . . ? C5 Te1 Fe2 Fe1 104.99(8) . . . . ? C7 Te2 Fe2 C3 51.29(11) . . . . ? Fe1 Te2 Fe2 C3 154.00(8) . . . . ? C7 Te2 Fe2 C4 145.42(11) . . . . ? Fe1 Te2 Fe2 C4 -111.86(8) . . . . ? C7 Te2 Fe2 P2 -118.95(9) . . . . ? Fe1 Te2 Fe2 P2 -16.24(4) . . . . ? C7 Te2 Fe2 Te1 -45.19(8) . . . . ? Fe1 Te2 Fe2 Te1 57.525(12) . . . . ? C7 Te2 Fe2 Fe1 -102.71(8) . . . . ? C2 Fe1 Fe2 C3 -147.8(2) . . . . ? C1 Fe1 Fe2 C3 -12.3(3) . . . . ? P1 Fe1 Fe2 C3 122.26(19) . . . . ? Te2 Fe1 Fe2 C3 -66.31(19) . . . . ? Te1 Fe1 Fe2 C3 37.40(19) . . . . ? C2 Fe1 Fe2 C4 -8.25(12) . . . . ? C1 Fe1 Fe2 C4 127.3(3) . . . . ? P1 Fe1 Fe2 C4 -98.20(9) . . . . ? Te2 Fe1 Fe2 C4 73.23(9) . . . . ? Te1 Fe1 Fe2 C4 176.94(9) . . . . ? C2 Fe1 Fe2 P2 90.80(8) . . . . ? C1 Fe1 Fe2 P2 -133.7(2) . . . . ? P1 Fe1 Fe2 P2 0.86(3) . . . . ? Te2 Fe1 Fe2 P2 172.28(2) . . . . ? Te1 Fe1 Fe2 P2 -84.00(2) . . . . ? C2 Fe1 Fe2 Te1 174.81(8) . . . . ? C1 Fe1 Fe2 Te1 -49.7(2) . . . . ? P1 Fe1 Fe2 Te1 84.86(2) . . . . ? Te2 Fe1 Fe2 Te1 -103.713(14) . . . . ? C2 Fe1 Fe2 Te2 -81.48(8) . . . . ? C1 Fe1 Fe2 Te2 54.0(2) . . . . ? P1 Fe1 Fe2 Te2 -171.43(2) . . . . ? Te1 Fe1 Fe2 Te2 103.713(14) . . . . ? C2 Fe1 P1 N1 -96.11(11) . . . . ? C1 Fe1 P1 N1 162.37(10) . . . . ? Te2 Fe1 P1 N1 -22.30(10) . . . . ? Te1 Fe1 P1 N1 54.60(7) . . . . ? Fe2 Fe1 P1 N1 -4.26(7) . . . . ? C2 Fe1 P1 C14 25.16(11) . . . . ? C1 Fe1 P1 C14 -76.36(11) . . . . ? Te2 Fe1 P1 C14 98.97(9) . . . . ? Te1 Fe1 P1 C14 175.87(8) . . . . ? Fe2 Fe1 P1 C14 117.01(8) . . . . ? C2 Fe1 P1 C8 138.63(12) . . . . ? C1 Fe1 P1 C8 37.11(11) . . . . ? Te2 Fe1 P1 C8 -147.56(9) . . . . ? Te1 Fe1 P1 C8 -70.66(9) . . . . ? Fe2 Fe1 P1 C8 -129.52(8) . . . . ? C3 Fe2 P2 N1 -154.00(11) . . . . ? C4 Fe2 P2 N1 108.58(11) . . . . ? Te1 Fe2 P2 N1 -57.04(7) . . . . ? Te2 Fe2 P2 N1 16.50(10) . . . . ? Fe1 Fe2 P2 N1 2.58(8) . . . . ? C3 Fe2 P2 C20 83.75(12) . . . . ? C4 Fe2 P2 C20 -13.66(12) . . . . ? Te1 Fe2 P2 C20 -179.28(9) . . . . ? Te2 Fe2 P2 C20 -105.74(10) . . . . ? Fe1 Fe2 P2 C20 -119.67(9) . . . . ? C3 Fe2 P2 C26 -35.71(11) . . . . ? C4 Fe2 P2 C26 -133.13(11) . . . . ? Te1 Fe2 P2 C26 61.25(8) . . . . ? Te2 Fe2 P2 C26 134.79(8) . . . . ? Fe1 Fe2 P2 C26 120.87(8) . . . . ? C14 P1 N1 C32 68.18(19) . . . . ? C8 P1 N1 C32 -37.16(19) . . . . ? Fe1 P1 N1 C32 -170.33(14) . . . . ? C14 P1 N1 P2 -114.50(13) . . . . ? C8 P1 N1 P2 140.16(12) . . . . ? Fe1 P1 N1 P2 6.99(14) . . . . ? C20 P2 N1 C32 -57.55(18) . . . . ? C26 P2 N1 C32 49.18(18) . . . . ? Fe2 P2 N1 C32 171.17(13) . . . . ? C20 P2 N1 P1 124.97(13) . . . . ? C26 P2 N1 P1 -128.30(12) . . . . ? Fe2 P2 N1 P1 -6.31(14) . . . . ? C2 Fe1 C1 O1 -31(4) . . . . ? P1 Fe1 C1 O1 60(4) . . . . ? Te2 Fe1 C1 O1 -118(4) . . . . ? Te1 Fe1 C1 O1 151(4) . . . . ? Fe2 Fe1 C1 O1 -165(4) . . . . ? C1 Fe1 C2 O2 -154(9) . . . . ? P1 Fe1 C2 O2 109(9) . . . . ? Te2 Fe1 C2 O2 -47(9) . . . . ? Te1 Fe1 C2 O2 21(9) . . . . ? Fe2 Fe1 C2 O2 12(9) . . . . ? C4 Fe2 C3 O3 -32(8) . . . . ? P2 Fe2 C3 O3 -132(8) . . . . ? Te1 Fe2 C3 O3 141(8) . . . . ? Te2 Fe2 C3 O3 53(8) . . . . ? Fe1 Fe2 C3 O3 109(8) . . . . ? C3 Fe2 C4 O4 60(3) . . . . ? P2 Fe2 C4 O4 162(3) . . . . ? Te1 Fe2 C4 O4 -93(3) . . . . ? Te2 Fe2 C4 O4 -47(3) . . . . ? Fe1 Fe2 C4 O4 -103(3) . . . . ? Fe2 Te1 C5 C6 -71.0(2) . . . . ? Fe1 Te1 C5 C6 -5.2(2) . . . . ? Te1 C5 C6 C7 74.9(3) . . . . ? C5 C6 C7 Te2 -69.4(3) . . . . ? Fe1 Te2 C7 C6 -5.5(2) . . . . ? Fe2 Te2 C7 C6 60.9(2) . . . . ? N1 P1 C8 C9 -105.36(19) . . . . ? C14 P1 C8 C9 142.88(19) . . . . ? Fe1 P1 C8 C9 24.7(2) . . . . ? N1 P1 C8 C13 76.6(2) . . . . ? C14 P1 C8 C13 -35.1(2) . . . . ? Fe1 P1 C8 C13 -153.34(16) . . . . ? C13 C8 C9 C10 -1.6(3) . . . . ? P1 C8 C9 C10 -179.67(17) . . . . ? C8 C9 C10 C11 0.6(4) . . . . ? C9 C10 C11 C12 0.9(4) . . . . ? C10 C11 C12 C13 -1.4(4) . . . . ? C11 C12 C13 C8 0.4(4) . . . . ? C9 C8 C13 C12 1.1(4) . . . . ? P1 C8 C13 C12 179.14(18) . . . . ? N1 P1 C14 C19 26.6(2) . . . . ? C8 P1 C14 C19 135.1(2) . . . . ? Fe1 P1 C14 C19 -98.5(2) . . . . ? N1 P1 C14 C15 -163.77(17) . . . . ? C8 P1 C14 C15 -55.2(2) . . . . ? Fe1 P1 C14 C15 71.13(19) . . . . ? C19 C14 C15 C16 -0.5(3) . . . . ? P1 C14 C15 C16 -170.66(18) . . . . ? C14 C15 C16 C17 -1.3(4) . . . . ? C15 C16 C17 C18 1.9(4) . . . . ? C16 C17 C18 C19 -0.7(4) . . . . ? C15 C14 C19 C18 1.8(3) . . . . ? P1 C14 C19 C18 171.33(18) . . . . ? C17 C18 C19 C14 -1.2(4) . . . . ? N1 P2 C20 C25 92.5(2) . . . . ? C26 P2 C20 C25 -14.6(2) . . . . ? Fe2 P2 C20 C25 -137.84(19) . . . . ? N1 P2 C20 C21 -82.2(2) . . . . ? C26 P2 C20 C21 170.69(19) . . . . ? Fe2 P2 C20 C21 47.5(2) . . . . ? C25 C20 C21 C22 0.7(4) . . . . ? P2 C20 C21 C22 175.7(2) . . . . ? C20 C21 C22 C23 -0.2(4) . . . . ? C21 C22 C23 C24 -0.7(4) . . . . ? C22 C23 C24 C25 1.0(4) . . . . ? C21 C20 C25 C24 -0.4(4) . . . . ? P2 C20 C25 C24 -175.0(2) . . . . ? C23 C24 C25 C20 -0.5(4) . . . . ? N1 P2 C26 C31 25.2(2) . . . . ? C20 P2 C26 C31 130.5(2) . . . . ? Fe2 P2 C26 C31 -100.70(19) . . . . ? N1 P2 C26 C27 -162.51(19) . . . . ? C20 P2 C26 C27 -57.2(2) . . . . ? Fe2 P2 C26 C27 71.6(2) . . . . ? C31 C26 C27 C28 0.0(4) . . . . ? P2 C26 C27 C28 -172.6(2) . . . . ? C26 C27 C28 C29 -0.1(4) . . . . ? C27 C28 C29 C30 -0.1(4) . . . . ? C28 C29 C30 C31 0.4(4) . . . . ? C29 C30 C31 C26 -0.6(4) . . . . ? C27 C26 C31 C30 0.4(4) . . . . ? P2 C26 C31 C30 172.66(19) . . . . ? P1 N1 C32 C33 -79.5(2) . . . . ? P2 N1 C32 C33 103.2(2) . . . . ? N1 C32 C33 C34 -173.8(2) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.86 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.529 _refine_diff_density_min -0.527 _refine_diff_density_rms 0.109 data_9 _database_code_depnum_ccdc_archive 'CCDC 898308' #TrackingRef '5.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C43 H38 Fe4 O10 P2 Te4' _chemical_formula_weight 1510.47 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' O O 0.0106 0.0060 '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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/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 16.958(3) _cell_length_b 16.130(2) _cell_length_c 17.901(3) _cell_angle_alpha 90.00 _cell_angle_beta 94.392(3) _cell_angle_gamma 90.00 _cell_volume 4881.9(12) _cell_formula_units_Z 4 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 16998 _cell_measurement_theta_min 1.1 _cell_measurement_theta_max 27.9 _exptl_crystal_description Prism _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.055 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2872 _exptl_absorpt_coefficient_mu 3.627 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.5308 _exptl_absorpt_correction_T_max 0.8118 _exptl_absorpt_process_details CrystalClear _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator multilayer _diffrn_measurement_device_type 'Rigaku Saturn CCD area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean 14.63 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 44931 _diffrn_reflns_av_R_equivalents 0.0387 _diffrn_reflns_av_sigmaI/netI 0.0413 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.20 _diffrn_reflns_theta_max 27.87 _reflns_number_total 11639 _reflns_number_gt 10381 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'CrystalStructure 3.8' _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^)+(0.0512P)^2^+16.5572P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment CONSTR _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11639 _refine_ls_number_parameters 568 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0502 _refine_ls_R_factor_gt 0.0431 _refine_ls_wR_factor_ref 0.1119 _refine_ls_wR_factor_gt 0.1077 _refine_ls_goodness_of_fit_ref 1.079 _refine_ls_restrained_S_all 1.079 _refine_ls_shift/su_max 0.003 _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 Te1 Te 1.142683(19) 0.37025(2) 0.438660(18) 0.02029(8) Uani 1 1 d . . . Te2 Te 1.08268(2) 0.209439(19) 0.319635(18) 0.01985(8) Uani 1 1 d . . . Te3 Te 0.47884(2) 0.44635(2) 0.26204(2) 0.02978(10) Uani 1 1 d . . . Te4 Te 0.55509(2) 0.64095(2) 0.22014(2) 0.02616(9) Uani 1 1 d . . . Fe1 Fe 1.09862(4) 0.22234(4) 0.46182(4) 0.01967(15) Uani 1 1 d . . . Fe2 Fe 1.00853(4) 0.32505(4) 0.38028(4) 0.01605(14) Uani 1 1 d . . . Fe3 Fe 0.61864(4) 0.49885(5) 0.24495(4) 0.02139(16) Uani 1 1 d . . . Fe4 Fe 0.50557(5) 0.51745(5) 0.13996(4) 0.02429(17) Uani 1 1 d . . . P1 P 0.98064(7) 0.41705(7) 0.28953(7) 0.0147(2) Uani 1 1 d . . . P2 P 0.67626(7) 0.50692(8) 0.36005(7) 0.0175(2) Uani 1 1 d . . . O1 O 1.2370(3) 0.1191(3) 0.5051(3) 0.0414(11) Uani 1 1 d . . . O2 O 1.0734(3) 0.2816(3) 0.6130(2) 0.0388(10) Uani 1 1 d . . . O3 O 0.9833(3) 0.0866(3) 0.4601(3) 0.0388(10) Uani 1 1 d . . . O4 O 0.9442(2) 0.4130(2) 0.5051(2) 0.0289(8) Uani 1 1 d . . . O5 O 0.8596(2) 0.2341(2) 0.3640(2) 0.0329(9) Uani 1 1 d . . . O6 O 0.6735(3) 0.3327(3) 0.2076(3) 0.0405(10) Uani 1 1 d . . . O7 O 0.7483(2) 0.5677(3) 0.1673(2) 0.0329(9) Uani 1 1 d . . . O8 O 0.5308(3) 0.3527(3) 0.0780(3) 0.0465(12) Uani 1 1 d . . . O9 O 0.6042(3) 0.5865(3) 0.0295(2) 0.0418(11) Uani 1 1 d . . . O10 O 0.3445(3) 0.5570(3) 0.0766(3) 0.0419(11) Uani 1 1 d . . . C1 C 1.1845(3) 0.1614(4) 0.4855(3) 0.0298(12) Uani 1 1 d . . . C2 C 1.0820(3) 0.2586(4) 0.5536(3) 0.0278(12) Uani 1 1 d . . . C3 C 1.0279(3) 0.1405(3) 0.4614(3) 0.0258(11) Uani 1 1 d . . . C4 C 0.9698(3) 0.3795(3) 0.4548(3) 0.0225(10) Uani 1 1 d . . . C5 C 0.9187(3) 0.2679(3) 0.3676(3) 0.0238(11) Uani 1 1 d . . . C6 C 0.6496(3) 0.3971(4) 0.2235(3) 0.0277(12) Uani 1 1 d . . . C7 C 0.6975(3) 0.5413(3) 0.1978(3) 0.0238(11) Uani 1 1 d . . . C8 C 0.5189(3) 0.4161(4) 0.1028(3) 0.0308(12) Uani 1 1 d . . . C9 C 0.5656(3) 0.5609(4) 0.0733(3) 0.0295(12) Uani 1 1 d . . . C10 C 0.4069(4) 0.5426(4) 0.1020(3) 0.0301(12) Uani 1 1 d . . . C11 C 1.2353(3) 0.3689(3) 0.3622(3) 0.0262(11) Uani 1 1 d . . . H11A H 1.2202 0.4075 0.3206 0.031 Uiso 1 1 calc R . . H11B H 1.2841 0.3909 0.3890 0.031 Uiso 1 1 calc R . . C12 C 1.2544(3) 0.2867(3) 0.3291(3) 0.0289(12) Uani 1 1 d . . . H12A H 1.2640 0.2459 0.3701 0.035 Uiso 1 1 calc R . . H12B H 1.3038 0.2920 0.3035 0.035 Uiso 1 1 calc R . . C13 C 1.1898(3) 0.2540(3) 0.2739(3) 0.0263(11) Uani 1 1 d . . . H13A H 1.2121 0.2081 0.2454 0.032 Uiso 1 1 calc R . . H13B H 1.1749 0.2988 0.2377 0.032 Uiso 1 1 calc R . . C14 C 1.0636(3) 0.4749(3) 0.2553(3) 0.0166(9) Uani 1 1 d . . . C15 C 1.0953(3) 0.5431(3) 0.2932(3) 0.0216(10) Uani 1 1 d . . . H15 H 1.0734 0.5614 0.3376 0.026 Uiso 1 1 calc R . . C16 C 1.1589(3) 0.5853(3) 0.2669(3) 0.0245(11) Uani 1 1 d . . . H16 H 1.1794 0.6329 0.2928 0.029 Uiso 1 1 calc R . . C17 C 1.1930(3) 0.5583(3) 0.2031(3) 0.0243(11) Uani 1 1 d . . . H17 H 1.2369 0.5871 0.1857 0.029 Uiso 1 1 calc R . . C18 C 1.1625(3) 0.4894(4) 0.1651(3) 0.0273(12) Uani 1 1 d . . . H18 H 1.1858 0.4706 0.1216 0.033 Uiso 1 1 calc R . . C19 C 1.0981(3) 0.4476(3) 0.1905(3) 0.0232(11) Uani 1 1 d . . . H19 H 1.0773 0.4005 0.1640 0.028 Uiso 1 1 calc R . . C20 C 0.9281(3) 0.3846(3) 0.2006(3) 0.0181(9) Uani 1 1 d . . . C21 C 0.8965(3) 0.4433(3) 0.1508(3) 0.0235(11) Uani 1 1 d . . . H21 H 0.9014 0.5003 0.1635 0.028 Uiso 1 1 calc R . . C22 C 0.8578(3) 0.4213(4) 0.0829(3) 0.0280(12) Uani 1 1 d . . . H22 H 0.8357 0.4629 0.0500 0.034 Uiso 1 1 calc R . . C23 C 0.8515(3) 0.3392(4) 0.0631(3) 0.0297(12) Uani 1 1 d . . . H23 H 0.8257 0.3238 0.0162 0.036 Uiso 1 1 calc R . . C24 C 0.8830(3) 0.2786(3) 0.1120(3) 0.0292(12) Uani 1 1 d . . . H24 H 0.8796 0.2217 0.0983 0.035 Uiso 1 1 calc R . . C25 C 0.9194(3) 0.3015(3) 0.1812(3) 0.0223(10) Uani 1 1 d . . . H25 H 0.9386 0.2600 0.2155 0.027 Uiso 1 1 calc R . . C26 C 0.9161(3) 0.4998(3) 0.3199(3) 0.0163(9) Uani 1 1 d . . . H26A H 0.9391 0.5233 0.3678 0.020 Uiso 1 1 calc R . . H26B H 0.9130 0.5447 0.2821 0.020 Uiso 1 1 calc R . . C27 C 0.8323(3) 0.4677(3) 0.3304(3) 0.0173(9) Uani 1 1 d . . . H27A H 0.8075 0.4483 0.2817 0.021 Uiso 1 1 calc R . . H27B H 0.8355 0.4198 0.3652 0.021 Uiso 1 1 calc R . . C28 C 0.7807(3) 0.5353(3) 0.3617(3) 0.0184(10) Uani 1 1 d . . . H28A H 0.7858 0.5866 0.3321 0.022 Uiso 1 1 calc R . . H28B H 0.8006 0.5475 0.4140 0.022 Uiso 1 1 calc R . . C29 C 0.6783(3) 0.4149(3) 0.4202(3) 0.0203(10) Uani 1 1 d . . . C30 C 0.6367(3) 0.3433(3) 0.3986(3) 0.0303(12) Uani 1 1 d . . . H30 H 0.6084 0.3404 0.3508 0.036 Uiso 1 1 calc R . . C31 C 0.6368(4) 0.2757(4) 0.4476(4) 0.0389(15) Uani 1 1 d . . . H31 H 0.6080 0.2271 0.4329 0.047 Uiso 1 1 calc R . . C32 C 0.6778(4) 0.2788(4) 0.5161(4) 0.0433(17) Uani 1 1 d . . . H32 H 0.6772 0.2328 0.5492 0.052 Uiso 1 1 calc R . . C33 C 0.7197(4) 0.3489(4) 0.5370(4) 0.0393(15) Uani 1 1 d . . . H33 H 0.7483 0.3511 0.5847 0.047 Uiso 1 1 calc R . . C34 C 0.7207(3) 0.4159(4) 0.4895(3) 0.0290(12) Uani 1 1 d . . . H34 H 0.7509 0.4636 0.5045 0.035 Uiso 1 1 calc R . . C35 C 0.6382(3) 0.5852(3) 0.4217(3) 0.0189(10) Uani 1 1 d . . . C36 C 0.6599(3) 0.6686(3) 0.4138(3) 0.0269(11) Uani 1 1 d . . . H36 H 0.6960 0.6835 0.3781 0.032 Uiso 1 1 calc R . . C37 C 0.6289(3) 0.7295(4) 0.4580(3) 0.0302(12) Uani 1 1 d . . . H37 H 0.6438 0.7858 0.4524 0.036 Uiso 1 1 calc R . . C38 C 0.5760(3) 0.7077(4) 0.5103(3) 0.0315(13) Uani 1 1 d . . . H38 H 0.5545 0.7491 0.5405 0.038 Uiso 1 1 calc R . . C39 C 0.5550(3) 0.6259(4) 0.5182(3) 0.0309(13) Uani 1 1 d . . . H39 H 0.5188 0.6109 0.5538 0.037 Uiso 1 1 calc R . . C40 C 0.5863(3) 0.5657(3) 0.4747(3) 0.0258(11) Uani 1 1 d . . . H40 H 0.5719 0.5094 0.4813 0.031 Uiso 1 1 calc R . . C41 C 0.4103(4) 0.5311(4) 0.3256(3) 0.0396(15) Uani 1 1 d . . . H41A H 0.3581 0.5052 0.3314 0.048 Uiso 1 1 calc R . . H41B H 0.4373 0.5364 0.3764 0.048 Uiso 1 1 calc R . . C42 C 0.3958(3) 0.6180(4) 0.2946(4) 0.0372(14) Uani 1 1 d . . . H42A H 0.3744 0.6139 0.2416 0.045 Uiso 1 1 calc R . . H42B H 0.3553 0.6456 0.3230 0.045 Uiso 1 1 calc R . . C43 C 0.4695(3) 0.6708(4) 0.2987(4) 0.0364(14) Uani 1 1 d . . . H43A H 0.4956 0.6664 0.3499 0.044 Uiso 1 1 calc R . . H43B H 0.4535 0.7294 0.2909 0.044 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 Te1 0.02054(17) 0.01958(17) 0.02062(16) -0.00236(12) 0.00067(12) -0.00139(12) Te2 0.02342(17) 0.01586(17) 0.02067(16) -0.00253(12) 0.00427(12) 0.00268(12) Te3 0.02296(18) 0.0345(2) 0.0322(2) 0.00585(15) 0.00433(15) -0.00523(14) Te4 0.02305(18) 0.02466(19) 0.03112(19) -0.00183(14) 0.00425(14) 0.00088(13) Fe1 0.0214(4) 0.0187(4) 0.0191(3) 0.0025(3) 0.0029(3) 0.0020(3) Fe2 0.0166(3) 0.0147(3) 0.0172(3) -0.0008(3) 0.0041(3) 0.0012(2) Fe3 0.0177(4) 0.0232(4) 0.0236(4) -0.0012(3) 0.0035(3) -0.0002(3) Fe4 0.0211(4) 0.0266(4) 0.0252(4) -0.0002(3) 0.0023(3) -0.0019(3) P1 0.0144(6) 0.0137(6) 0.0165(6) -0.0008(4) 0.0043(4) 0.0009(4) P2 0.0150(6) 0.0180(6) 0.0199(6) -0.0015(5) 0.0042(5) 0.0018(4) O1 0.030(2) 0.039(3) 0.055(3) 0.016(2) 0.003(2) 0.0103(19) O2 0.052(3) 0.045(3) 0.019(2) -0.0029(18) 0.0055(19) -0.008(2) O3 0.043(3) 0.028(2) 0.047(3) 0.0013(19) 0.016(2) -0.0087(19) O4 0.033(2) 0.030(2) 0.0242(19) -0.0037(16) 0.0109(16) 0.0055(16) O5 0.025(2) 0.029(2) 0.046(2) -0.0035(18) 0.0081(18) -0.0101(16) O6 0.044(3) 0.033(2) 0.045(3) -0.012(2) 0.003(2) -0.0012(19) O7 0.025(2) 0.039(2) 0.036(2) 0.0048(18) 0.0105(17) -0.0033(17) O8 0.057(3) 0.033(3) 0.048(3) -0.010(2) -0.005(2) 0.006(2) O9 0.041(3) 0.051(3) 0.034(2) 0.007(2) 0.009(2) -0.007(2) O10 0.028(2) 0.050(3) 0.047(3) -0.003(2) -0.003(2) 0.0070(19) C1 0.030(3) 0.032(3) 0.029(3) 0.004(2) 0.008(2) 0.000(2) C2 0.030(3) 0.028(3) 0.025(3) 0.007(2) 0.000(2) -0.003(2) C3 0.027(3) 0.027(3) 0.024(3) 0.006(2) 0.007(2) 0.008(2) C4 0.022(3) 0.023(3) 0.023(3) 0.004(2) 0.004(2) 0.0022(19) C5 0.030(3) 0.017(3) 0.025(3) -0.003(2) 0.005(2) 0.004(2) C6 0.025(3) 0.028(3) 0.029(3) -0.007(2) 0.000(2) -0.004(2) C7 0.020(3) 0.029(3) 0.022(2) -0.001(2) 0.000(2) 0.003(2) C8 0.030(3) 0.032(3) 0.029(3) 0.003(2) -0.006(2) -0.002(2) C9 0.030(3) 0.030(3) 0.028(3) 0.003(2) 0.004(2) -0.001(2) C10 0.031(3) 0.028(3) 0.031(3) -0.002(2) 0.001(2) -0.002(2) C11 0.019(3) 0.023(3) 0.037(3) 0.005(2) 0.002(2) -0.0013(19) C12 0.022(3) 0.030(3) 0.036(3) 0.005(2) 0.009(2) 0.009(2) C13 0.029(3) 0.023(3) 0.029(3) -0.002(2) 0.014(2) 0.003(2) C14 0.012(2) 0.019(2) 0.019(2) 0.0014(18) 0.0034(17) 0.0024(17) C15 0.020(2) 0.023(3) 0.022(2) -0.004(2) 0.0044(19) 0.0002(19) C16 0.022(3) 0.022(3) 0.030(3) -0.001(2) 0.003(2) -0.004(2) C17 0.015(2) 0.025(3) 0.034(3) 0.005(2) 0.007(2) -0.0024(19) C18 0.023(3) 0.034(3) 0.026(3) 0.002(2) 0.009(2) 0.002(2) C19 0.022(3) 0.025(3) 0.024(3) -0.004(2) 0.005(2) 0.000(2) C20 0.016(2) 0.022(3) 0.018(2) -0.0036(18) 0.0072(18) -0.0010(18) C21 0.029(3) 0.022(3) 0.020(2) -0.001(2) 0.006(2) -0.001(2) C22 0.028(3) 0.030(3) 0.025(3) 0.004(2) -0.002(2) 0.002(2) C23 0.027(3) 0.043(3) 0.020(3) -0.006(2) 0.001(2) -0.005(2) C24 0.032(3) 0.023(3) 0.033(3) -0.007(2) 0.002(2) -0.008(2) C25 0.022(3) 0.023(3) 0.021(2) -0.001(2) 0.000(2) -0.0031(19) C26 0.014(2) 0.017(2) 0.018(2) -0.0019(18) 0.0028(17) 0.0007(17) C27 0.012(2) 0.019(2) 0.022(2) -0.0021(18) 0.0056(18) 0.0015(17) C28 0.018(2) 0.015(2) 0.023(2) -0.0036(18) 0.0048(19) 0.0026(17) C29 0.016(2) 0.022(3) 0.024(2) 0.002(2) 0.0103(19) 0.0038(18) C30 0.027(3) 0.025(3) 0.040(3) 0.003(2) 0.005(2) 0.002(2) C31 0.032(3) 0.020(3) 0.066(5) 0.008(3) 0.011(3) 0.004(2) C32 0.034(3) 0.042(4) 0.055(4) 0.029(3) 0.014(3) 0.014(3) C33 0.032(3) 0.052(4) 0.035(3) 0.014(3) 0.003(3) 0.013(3) C34 0.026(3) 0.033(3) 0.029(3) 0.001(2) 0.006(2) 0.005(2) C35 0.015(2) 0.022(3) 0.020(2) -0.0009(19) -0.0006(18) 0.0055(18) C36 0.020(3) 0.026(3) 0.036(3) -0.008(2) 0.011(2) -0.001(2) C37 0.022(3) 0.028(3) 0.042(3) -0.010(2) 0.004(2) 0.002(2) C38 0.030(3) 0.037(3) 0.028(3) -0.009(2) 0.007(2) 0.012(2) C39 0.024(3) 0.041(3) 0.029(3) 0.004(2) 0.013(2) 0.009(2) C40 0.024(3) 0.028(3) 0.026(3) 0.003(2) 0.007(2) 0.005(2) C41 0.026(3) 0.063(4) 0.032(3) 0.004(3) 0.015(3) 0.001(3) C42 0.023(3) 0.054(4) 0.035(3) -0.006(3) 0.006(2) 0.006(3) C43 0.026(3) 0.044(4) 0.039(3) -0.008(3) 0.007(3) 0.010(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 Te1 C11 2.161(5) . ? Te1 Fe2 2.5366(8) . ? Te1 Fe1 2.5435(8) . ? Te2 C13 2.171(5) . ? Te2 Fe2 2.5390(8) . ? Te2 Fe1 2.5474(9) . ? Te3 C41 2.173(6) . ? Te3 Fe4 2.5393(9) . ? Te3 Fe3 2.5578(9) . ? Te4 C43 2.151(6) . ? Te4 Fe3 2.5570(9) . ? Te4 Fe4 2.5589(9) . ? Fe1 C1 1.781(6) . ? Fe1 C3 1.783(6) . ? Fe1 C2 1.786(6) . ? Fe1 Fe2 2.6207(10) . ? Fe2 C4 1.764(5) . ? Fe2 C5 1.780(6) . ? Fe2 P1 2.2242(14) . ? Fe3 C7 1.773(5) . ? Fe3 C6 1.775(6) . ? Fe3 P2 2.2155(15) . ? Fe3 Fe4 2.5974(11) . ? Fe4 C9 1.771(6) . ? Fe4 C8 1.785(6) . ? Fe4 C10 1.804(6) . ? P1 C14 1.833(5) . ? P1 C26 1.835(5) . ? P1 C20 1.840(5) . ? P2 C35 1.826(5) . ? P2 C28 1.827(5) . ? P2 C29 1.833(5) . ? O1 C1 1.154(7) . ? O2 C2 1.146(7) . ? O3 C3 1.151(7) . ? O4 C4 1.163(6) . ? O5 C5 1.139(7) . ? O6 C6 1.158(7) . ? O7 C7 1.137(6) . ? O8 C8 1.139(7) . ? O9 C9 1.138(7) . ? O10 C10 1.142(7) . ? C11 C12 1.498(8) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.513(8) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.380(7) . ? C14 C19 1.409(7) . ? C15 C16 1.387(7) . ? C15 H15 0.9500 . ? C16 C17 1.388(8) . ? C16 H16 0.9500 . ? C17 C18 1.382(8) . ? C17 H17 0.9500 . ? C18 C19 1.389(7) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C20 C21 1.380(7) . ? C20 C25 1.389(7) . ? C21 C22 1.382(7) . ? C21 H21 0.9500 . ? C22 C23 1.374(8) . ? C22 H22 0.9500 . ? C23 C24 1.391(8) . ? C23 H23 0.9500 . ? C24 C25 1.391(7) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? C26 C27 1.538(6) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.531(6) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C34 1.387(8) . ? C29 C30 1.391(8) . ? C30 C31 1.399(8) . ? C30 H30 0.9500 . ? C31 C32 1.364(10) . ? C31 H31 0.9500 . ? C32 C33 1.371(10) . ? C32 H32 0.9500 . ? C33 C34 1.376(8) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 C40 1.379(7) . ? C35 C36 1.405(7) . ? C36 C37 1.388(7) . ? C36 H36 0.9500 . ? C37 C38 1.390(8) . ? C37 H37 0.9500 . ? C38 C39 1.377(8) . ? C38 H38 0.9500 . ? C39 C40 1.376(8) . ? C39 H39 0.9500 . ? C40 H40 0.9500 . ? C41 C42 1.521(9) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 C43 1.511(9) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C11 Te1 Fe2 114.12(15) . . ? C11 Te1 Fe1 109.31(14) . . ? Fe2 Te1 Fe1 62.11(2) . . ? C13 Te2 Fe2 111.96(14) . . ? C13 Te2 Fe1 108.79(15) . . ? Fe2 Te2 Fe1 62.03(2) . . ? C41 Te3 Fe4 107.73(17) . . ? C41 Te3 Fe3 113.11(18) . . ? Fe4 Te3 Fe3 61.27(3) . . ? C43 Te4 Fe3 112.57(18) . . ? C43 Te4 Fe4 109.41(18) . . ? Fe3 Te4 Fe4 61.02(3) . . ? C1 Fe1 C3 97.5(3) . . ? C1 Fe1 C2 98.4(3) . . ? C3 Fe1 C2 95.3(3) . . ? C1 Fe1 Te1 108.13(19) . . ? C3 Fe1 Te1 154.12(17) . . ? C2 Fe1 Te1 84.93(18) . . ? C1 Fe1 Te2 102.44(19) . . ? C3 Fe1 Te2 85.15(17) . . ? C2 Fe1 Te2 158.97(18) . . ? Te1 Fe1 Te2 85.63(2) . . ? C1 Fe1 Fe2 155.88(18) . . ? C3 Fe1 Fe2 95.89(17) . . ? C2 Fe1 Fe2 100.30(18) . . ? Te1 Fe1 Fe2 58.82(2) . . ? Te2 Fe1 Fe2 58.83(2) . . ? C4 Fe2 C5 89.4(2) . . ? C4 Fe2 P1 98.60(17) . . ? C5 Fe2 P1 96.94(17) . . ? C4 Fe2 Te1 85.38(17) . . ? C5 Fe2 Te1 158.88(17) . . ? P1 Fe2 Te1 104.06(4) . . ? C4 Fe2 Te2 156.00(17) . . ? C5 Fe2 Te2 90.70(16) . . ? P1 Fe2 Te2 105.21(4) . . ? Te1 Fe2 Te2 85.95(2) . . ? C4 Fe2 Fe1 97.37(17) . . ? C5 Fe2 Fe1 101.53(17) . . ? P1 Fe2 Fe1 155.63(5) . . ? Te1 Fe2 Fe1 59.07(2) . . ? Te2 Fe2 Fe1 59.15(2) . . ? C7 Fe3 C6 90.4(3) . . ? C7 Fe3 P2 97.18(17) . . ? C6 Fe3 P2 97.96(18) . . ? C7 Fe3 Te4 83.97(17) . . ? C6 Fe3 Te4 156.86(18) . . ? P2 Fe3 Te4 105.00(4) . . ? C7 Fe3 Te3 157.64(17) . . ? C6 Fe3 Te3 90.68(18) . . ? P2 Fe3 Te3 104.77(4) . . ? Te4 Fe3 Te3 86.29(3) . . ? C7 Fe3 Fe4 98.81(17) . . ? C6 Fe3 Fe4 99.49(18) . . ? P2 Fe3 Fe4 156.16(5) . . ? Te4 Fe3 Fe4 59.53(3) . . ? Te3 Fe3 Fe4 59.01(3) . . ? C9 Fe4 C8 90.9(3) . . ? C9 Fe4 C10 102.8(3) . . ? C8 Fe4 C10 101.9(3) . . ? C9 Fe4 Te3 155.27(19) . . ? C8 Fe4 Te3 86.74(19) . . ? C10 Fe4 Te3 101.79(19) . . ? C9 Fe4 Te4 83.61(19) . . ? C8 Fe4 Te4 151.18(18) . . ? C10 Fe4 Te4 106.93(18) . . ? Te3 Fe4 Te4 86.64(3) . . ? C9 Fe4 Fe3 95.90(19) . . ? C8 Fe4 Fe3 93.23(18) . . ? C10 Fe4 Fe3 155.62(19) . . ? Te3 Fe4 Fe3 59.71(3) . . ? Te4 Fe4 Fe3 59.45(3) . . ? C14 P1 C26 102.7(2) . . ? C14 P1 C20 100.9(2) . . ? C26 P1 C20 101.7(2) . . ? C14 P1 Fe2 117.27(16) . . ? C26 P1 Fe2 111.52(16) . . ? C20 P1 Fe2 120.26(17) . . ? C35 P2 C28 101.8(2) . . ? C35 P2 C29 101.4(2) . . ? C28 P2 C29 102.7(2) . . ? C35 P2 Fe3 116.81(16) . . ? C28 P2 Fe3 112.81(17) . . ? C29 P2 Fe3 119.06(18) . . ? O1 C1 Fe1 174.7(5) . . ? O2 C2 Fe1 178.2(5) . . ? O3 C3 Fe1 178.4(5) . . ? O4 C4 Fe2 177.8(5) . . ? O5 C5 Fe2 175.1(5) . . ? O6 C6 Fe3 176.0(5) . . ? O7 C7 Fe3 179.4(5) . . ? O8 C8 Fe4 176.7(6) . . ? O9 C9 Fe4 177.9(6) . . ? O10 C10 Fe4 178.3(6) . . ? C12 C11 Te1 116.6(4) . . ? C12 C11 H11A 108.1 . . ? Te1 C11 H11A 108.1 . . ? C12 C11 H11B 108.1 . . ? Te1 C11 H11B 108.1 . . ? H11A C11 H11B 107.3 . . ? C11 C12 C13 113.5(4) . . ? C11 C12 H12A 108.9 . . ? C13 C12 H12A 108.9 . . ? C11 C12 H12B 108.9 . . ? C13 C12 H12B 108.9 . . ? H12A C12 H12B 107.7 . . ? C12 C13 Te2 117.0(4) . . ? C12 C13 H13A 108.1 . . ? Te2 C13 H13A 108.1 . . ? C12 C13 H13B 108.1 . . ? Te2 C13 H13B 108.1 . . ? H13A C13 H13B 107.3 . . ? C15 C14 C19 118.9(4) . . ? C15 C14 P1 121.4(4) . . ? C19 C14 P1 119.6(4) . . ? C14 C15 C16 120.5(5) . . ? C14 C15 H15 119.8 . . ? C16 C15 H15 119.8 . . ? C15 C16 C17 120.6(5) . . ? C15 C16 H16 119.7 . . ? C17 C16 H16 119.7 . . ? C18 C17 C16 119.6(5) . . ? C18 C17 H17 120.2 . . ? C16 C17 H17 120.2 . . ? C17 C18 C19 120.2(5) . . ? C17 C18 H18 119.9 . . ? C19 C18 H18 119.9 . . ? C18 C19 C14 120.2(5) . . ? C18 C19 H19 119.9 . . ? C14 C19 H19 119.9 . . ? C21 C20 C25 118.2(5) . . ? C21 C20 P1 120.2(4) . . ? C25 C20 P1 121.7(4) . . ? C20 C21 C22 121.8(5) . . ? C20 C21 H21 119.1 . . ? C22 C21 H21 119.1 . . ? C23 C22 C21 119.7(5) . . ? C23 C22 H22 120.1 . . ? C21 C22 H22 120.1 . . ? C22 C23 C24 119.8(5) . . ? C22 C23 H23 120.1 . . ? C24 C23 H23 120.1 . . ? C23 C24 C25 119.8(5) . . ? C23 C24 H24 120.1 . . ? C25 C24 H24 120.1 . . ? C20 C25 C24 120.7(5) . . ? C20 C25 H25 119.7 . . ? C24 C25 H25 119.7 . . ? C27 C26 P1 111.7(3) . . ? C27 C26 H26A 109.3 . . ? P1 C26 H26A 109.3 . . ? C27 C26 H26B 109.3 . . ? P1 C26 H26B 109.3 . . ? H26A C26 H26B 107.9 . . ? C28 C27 C26 111.3(4) . . ? C28 C27 H27A 109.4 . . ? C26 C27 H27A 109.4 . . ? C28 C27 H27B 109.4 . . ? C26 C27 H27B 109.4 . . ? H27A C27 H27B 108.0 . . ? C27 C28 P2 113.3(3) . . ? C27 C28 H28A 108.9 . . ? P2 C28 H28A 108.9 . . ? C27 C28 H28B 108.9 . . ? P2 C28 H28B 108.9 . . ? H28A C28 H28B 107.7 . . ? C34 C29 C30 118.4(5) . . ? C34 C29 P2 120.0(4) . . ? C30 C29 P2 121.5(4) . . ? C29 C30 C31 119.8(6) . . ? C29 C30 H30 120.1 . . ? C31 C30 H30 120.1 . . ? C32 C31 C30 120.7(6) . . ? C32 C31 H31 119.7 . . ? C30 C31 H31 119.7 . . ? C31 C32 C33 119.6(6) . . ? C31 C32 H32 120.2 . . ? C33 C32 H32 120.2 . . ? C32 C33 C34 120.7(6) . . ? C32 C33 H33 119.7 . . ? C34 C33 H33 119.7 . . ? C33 C34 C29 120.8(6) . . ? C33 C34 H34 119.6 . . ? C29 C34 H34 119.6 . . ? C40 C35 C36 118.2(5) . . ? C40 C35 P2 122.1(4) . . ? C36 C35 P2 119.7(4) . . ? C37 C36 C35 120.5(5) . . ? C37 C36 H36 119.8 . . ? C35 C36 H36 119.8 . . ? C36 C37 C38 119.8(6) . . ? C36 C37 H37 120.1 . . ? C38 C37 H37 120.1 . . ? C39 C38 C37 119.7(5) . . ? C39 C38 H38 120.1 . . ? C37 C38 H38 120.1 . . ? C40 C39 C38 120.3(5) . . ? C40 C39 H39 119.9 . . ? C38 C39 H39 119.9 . . ? C39 C40 C35 121.5(5) . . ? C39 C40 H40 119.3 . . ? C35 C40 H40 119.3 . . ? C42 C41 Te3 117.8(4) . . ? C42 C41 H41A 107.9 . . ? Te3 C41 H41A 107.9 . . ? C42 C41 H41B 107.9 . . ? Te3 C41 H41B 107.9 . . ? H41A C41 H41B 107.2 . . ? C43 C42 C41 113.1(5) . . ? C43 C42 H42A 109.0 . . ? C41 C42 H42A 109.0 . . ? C43 C42 H42B 109.0 . . ? C41 C42 H42B 109.0 . . ? H42A C42 H42B 107.8 . . ? C42 C43 Te4 116.1(4) . . ? C42 C43 H43A 108.3 . . ? Te4 C43 H43A 108.3 . . ? C42 C43 H43B 108.3 . . ? Te4 C43 H43B 108.3 . . ? H43A C43 H43B 107.4 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C11 Te1 Fe1 C1 49.9(3) . . . . ? Fe2 Te1 Fe1 C1 157.6(2) . . . . ? C11 Te1 Fe1 C3 -121.2(4) . . . . ? Fe2 Te1 Fe1 C3 -13.5(4) . . . . ? C11 Te1 Fe1 C2 147.0(2) . . . . ? Fe2 Te1 Fe1 C2 -105.28(18) . . . . ? C11 Te1 Fe1 Te2 -51.82(16) . . . . ? Fe2 Te1 Fe1 Te2 55.91(2) . . . . ? C11 Te1 Fe1 Fe2 -107.73(16) . . . . ? C13 Te2 Fe1 C1 -58.1(2) . . . . ? Fe2 Te2 Fe1 C1 -163.5(2) . . . . ? C13 Te2 Fe1 C3 -154.7(2) . . . . ? Fe2 Te2 Fe1 C3 99.89(17) . . . . ? C13 Te2 Fe1 C2 113.1(5) . . . . ? Fe2 Te2 Fe1 C2 7.6(5) . . . . ? C13 Te2 Fe1 Te1 49.56(15) . . . . ? Fe2 Te2 Fe1 Te1 -55.90(2) . . . . ? C13 Te2 Fe1 Fe2 105.46(15) . . . . ? C11 Te1 Fe2 C4 -158.6(2) . . . . ? Fe1 Te1 Fe2 C4 101.44(17) . . . . ? C11 Te1 Fe2 C5 125.2(5) . . . . ? Fe1 Te1 Fe2 C5 25.2(5) . . . . ? C11 Te1 Fe2 P1 -60.87(16) . . . . ? Fe1 Te1 Fe2 P1 -160.83(5) . . . . ? C11 Te1 Fe2 Te2 43.81(15) . . . . ? Fe1 Te1 Fe2 Te2 -56.16(2) . . . . ? C11 Te1 Fe2 Fe1 99.96(15) . . . . ? C13 Te2 Fe2 C4 -113.3(5) . . . . ? Fe1 Te2 Fe2 C4 -12.9(4) . . . . ? C13 Te2 Fe2 C5 156.6(2) . . . . ? Fe1 Te2 Fe2 C5 -103.03(17) . . . . ? C13 Te2 Fe2 P1 59.26(17) . . . . ? Fe1 Te2 Fe2 P1 159.58(5) . . . . ? C13 Te2 Fe2 Te1 -44.23(17) . . . . ? Fe1 Te2 Fe2 Te1 56.09(2) . . . . ? C13 Te2 Fe2 Fe1 -100.32(17) . . . . ? C1 Fe1 Fe2 C4 -142.6(5) . . . . ? C3 Fe1 Fe2 C4 94.0(2) . . . . ? C2 Fe1 Fe2 C4 -2.5(3) . . . . ? Te1 Fe1 Fe2 C4 -80.09(17) . . . . ? Te2 Fe1 Fe2 C4 174.73(18) . . . . ? C1 Fe1 Fe2 C5 126.5(5) . . . . ? C3 Fe1 Fe2 C5 3.1(2) . . . . ? C2 Fe1 Fe2 C5 -93.4(3) . . . . ? Te1 Fe1 Fe2 C5 -170.98(17) . . . . ? Te2 Fe1 Fe2 C5 83.84(17) . . . . ? C1 Fe1 Fe2 P1 -12.0(5) . . . . ? C3 Fe1 Fe2 P1 -135.4(2) . . . . ? C2 Fe1 Fe2 P1 128.1(2) . . . . ? Te1 Fe1 Fe2 P1 50.51(11) . . . . ? Te2 Fe1 Fe2 P1 -54.67(11) . . . . ? C1 Fe1 Fe2 Te1 -62.5(5) . . . . ? C3 Fe1 Fe2 Te1 174.13(18) . . . . ? C2 Fe1 Fe2 Te1 77.59(18) . . . . ? Te2 Fe1 Fe2 Te1 -105.19(2) . . . . ? C1 Fe1 Fe2 Te2 42.7(5) . . . . ? C3 Fe1 Fe2 Te2 -80.69(17) . . . . ? C2 Fe1 Fe2 Te2 -177.23(19) . . . . ? Te1 Fe1 Fe2 Te2 105.19(2) . . . . ? C43 Te4 Fe3 C7 -155.6(2) . . . . ? Fe4 Te4 Fe3 C7 103.94(17) . . . . ? C43 Te4 Fe3 C6 127.6(5) . . . . ? Fe4 Te4 Fe3 C6 27.1(5) . . . . ? C43 Te4 Fe3 P2 -59.78(19) . . . . ? Fe4 Te4 Fe3 P2 -160.22(5) . . . . ? C43 Te4 Fe3 Te3 44.52(19) . . . . ? Fe4 Te4 Fe3 Te3 -55.91(3) . . . . ? C43 Te4 Fe3 Fe4 100.44(19) . . . . ? C41 Te3 Fe3 C7 -106.2(5) . . . . ? Fe4 Te3 Fe3 C7 -7.9(5) . . . . ? C41 Te3 Fe3 C6 161.1(3) . . . . ? Fe4 Te3 Fe3 C6 -100.67(19) . . . . ? C41 Te3 Fe3 P2 62.65(19) . . . . ? Fe4 Te3 Fe3 P2 160.91(5) . . . . ? C41 Te3 Fe3 Te4 -41.89(19) . . . . ? Fe4 Te3 Fe3 Te4 56.36(3) . . . . ? C41 Te3 Fe3 Fe4 -98.26(19) . . . . ? C41 Te3 Fe4 C9 117.7(5) . . . . ? Fe3 Te3 Fe4 C9 10.6(5) . . . . ? C41 Te3 Fe4 C8 -157.2(3) . . . . ? Fe3 Te3 Fe4 C8 95.67(19) . . . . ? C41 Te3 Fe4 C10 -55.7(3) . . . . ? Fe3 Te3 Fe4 C10 -162.87(19) . . . . ? C41 Te3 Fe4 Te4 50.88(19) . . . . ? Fe3 Te3 Fe4 Te4 -56.27(3) . . . . ? C41 Te3 Fe4 Fe3 107.14(19) . . . . ? C43 Te4 Fe4 C9 153.6(3) . . . . ? Fe3 Te4 Fe4 C9 -100.73(19) . . . . ? C43 Te4 Fe4 C8 -126.2(4) . . . . ? Fe3 Te4 Fe4 C8 -20.5(4) . . . . ? C43 Te4 Fe4 C10 52.1(3) . . . . ? Fe3 Te4 Fe4 C10 157.8(2) . . . . ? C43 Te4 Fe4 Te3 -49.17(19) . . . . ? Fe3 Te4 Fe4 Te3 56.50(3) . . . . ? C43 Te4 Fe4 Fe3 -105.67(19) . . . . ? C7 Fe3 Fe4 C9 1.4(3) . . . . ? C6 Fe3 Fe4 C9 -90.5(3) . . . . ? P2 Fe3 Fe4 C9 133.0(2) . . . . ? Te4 Fe3 Fe4 C9 79.00(19) . . . . ? Te3 Fe3 Fe4 C9 -175.58(19) . . . . ? C7 Fe3 Fe4 C8 92.6(3) . . . . ? C6 Fe3 Fe4 C8 0.7(3) . . . . ? P2 Fe3 Fe4 C8 -135.8(2) . . . . ? Te4 Fe3 Fe4 C8 170.3(2) . . . . ? Te3 Fe3 Fe4 C8 -84.3(2) . . . . ? C7 Fe3 Fe4 C10 -138.7(5) . . . . ? C6 Fe3 Fe4 C10 129.4(5) . . . . ? P2 Fe3 Fe4 C10 -7.1(5) . . . . ? Te4 Fe3 Fe4 C10 -61.1(5) . . . . ? Te3 Fe3 Fe4 C10 44.3(5) . . . . ? C7 Fe3 Fe4 Te3 176.97(18) . . . . ? C6 Fe3 Fe4 Te3 85.04(19) . . . . ? P2 Fe3 Fe4 Te3 -51.46(12) . . . . ? Te4 Fe3 Fe4 Te3 -105.42(3) . . . . ? C7 Fe3 Fe4 Te4 -77.61(18) . . . . ? C6 Fe3 Fe4 Te4 -169.54(19) . . . . ? P2 Fe3 Fe4 Te4 53.96(12) . . . . ? Te3 Fe3 Fe4 Te4 105.42(3) . . . . ? C4 Fe2 P1 C14 107.9(2) . . . . ? C5 Fe2 P1 C14 -161.6(2) . . . . ? Te1 Fe2 P1 C14 20.59(18) . . . . ? Te2 Fe2 P1 C14 -68.99(18) . . . . ? Fe1 Fe2 P1 C14 -22.5(2) . . . . ? C4 Fe2 P1 C26 -10.1(2) . . . . ? C5 Fe2 P1 C26 80.4(2) . . . . ? Te1 Fe2 P1 C26 -97.41(17) . . . . ? Te2 Fe2 P1 C26 173.01(16) . . . . ? Fe1 Fe2 P1 C26 -140.45(18) . . . . ? C4 Fe2 P1 C20 -128.9(2) . . . . ? C5 Fe2 P1 C20 -38.5(2) . . . . ? Te1 Fe2 P1 C20 143.74(17) . . . . ? Te2 Fe2 P1 C20 54.16(18) . . . . ? Fe1 Fe2 P1 C20 100.7(2) . . . . ? C7 Fe3 P2 C35 108.4(3) . . . . ? C6 Fe3 P2 C35 -160.2(3) . . . . ? Te4 Fe3 P2 C35 22.7(2) . . . . ? Te3 Fe3 P2 C35 -67.38(19) . . . . ? Fe4 Fe3 P2 C35 -23.5(2) . . . . ? C7 Fe3 P2 C28 -9.0(2) . . . . ? C6 Fe3 P2 C28 82.4(3) . . . . ? Te4 Fe3 P2 C28 -94.70(17) . . . . ? Te3 Fe3 P2 C28 175.22(17) . . . . ? Fe4 Fe3 P2 C28 -140.88(19) . . . . ? C7 Fe3 P2 C29 -129.4(2) . . . . ? C6 Fe3 P2 C29 -38.0(3) . . . . ? Te4 Fe3 P2 C29 144.93(18) . . . . ? Te3 Fe3 P2 C29 54.84(18) . . . . ? Fe4 Fe3 P2 C29 98.7(2) . . . . ? C3 Fe1 C1 O1 -46(6) . . . . ? C2 Fe1 C1 O1 50(6) . . . . ? Te1 Fe1 C1 O1 138(6) . . . . ? Te2 Fe1 C1 O1 -133(6) . . . . ? Fe2 Fe1 C1 O1 -169(6) . . . . ? C1 Fe1 C2 O2 26(16) . . . . ? C3 Fe1 C2 O2 125(16) . . . . ? Te1 Fe1 C2 O2 -81(16) . . . . ? Te2 Fe1 C2 O2 -145(16) . . . . ? Fe2 Fe1 C2 O2 -138(16) . . . . ? C1 Fe1 C3 O3 -50(20) . . . . ? C2 Fe1 C3 O3 -149(20) . . . . ? Te1 Fe1 C3 O3 122(20) . . . . ? Te2 Fe1 C3 O3 52(20) . . . . ? Fe2 Fe1 C3 O3 110(20) . . . . ? C5 Fe2 C4 O4 63(13) . . . . ? P1 Fe2 C4 O4 160(13) . . . . ? Te1 Fe2 C4 O4 -96(13) . . . . ? Te2 Fe2 C4 O4 -27(13) . . . . ? Fe1 Fe2 C4 O4 -38(13) . . . . ? C4 Fe2 C5 O5 -5(6) . . . . ? P1 Fe2 C5 O5 -104(6) . . . . ? Te1 Fe2 C5 O5 70(6) . . . . ? Te2 Fe2 C5 O5 151(6) . . . . ? Fe1 Fe2 C5 O5 92(6) . . . . ? C7 Fe3 C6 O6 2(8) . . . . ? P2 Fe3 C6 O6 -95(8) . . . . ? Te4 Fe3 C6 O6 78(8) . . . . ? Te3 Fe3 C6 O6 160(8) . . . . ? Fe4 Fe3 C6 O6 101(8) . . . . ? C6 Fe3 C7 O7 9(50) . . . . ? P2 Fe3 C7 O7 107(50) . . . . ? Te4 Fe3 C7 O7 -149(50) . . . . ? Te3 Fe3 C7 O7 -84(50) . . . . ? Fe4 Fe3 C7 O7 -91(50) . . . . ? C9 Fe4 C8 O8 27(9) . . . . ? C10 Fe4 C8 O8 130(9) . . . . ? Te3 Fe4 C8 O8 -128(9) . . . . ? Te4 Fe4 C8 O8 -51(10) . . . . ? Fe3 Fe4 C8 O8 -69(9) . . . . ? C8 Fe4 C9 O9 5(15) . . . . ? C10 Fe4 C9 O9 -97(15) . . . . ? Te3 Fe4 C9 O9 90(15) . . . . ? Te4 Fe4 C9 O9 157(15) . . . . ? Fe3 Fe4 C9 O9 99(15) . . . . ? C9 Fe4 C10 O10 76(20) . . . . ? C8 Fe4 C10 O10 -18(20) . . . . ? Te3 Fe4 C10 O10 -107(20) . . . . ? Te4 Fe4 C10 O10 163(20) . . . . ? Fe3 Fe4 C10 O10 -145(20) . . . . ? Fe2 Te1 C11 C12 -61.7(4) . . . . ? Fe1 Te1 C11 C12 5.6(4) . . . . ? Te1 C11 C12 C13 69.5(6) . . . . ? C11 C12 C13 Te2 -72.3(5) . . . . ? Fe2 Te2 C13 C12 65.2(4) . . . . ? Fe1 Te2 C13 C12 -1.4(4) . . . . ? C26 P1 C14 C15 41.7(5) . . . . ? C20 P1 C14 C15 146.4(4) . . . . ? Fe2 P1 C14 C15 -81.0(4) . . . . ? C26 P1 C14 C19 -140.8(4) . . . . ? C20 P1 C14 C19 -36.0(4) . . . . ? Fe2 P1 C14 C19 96.6(4) . . . . ? C19 C14 C15 C16 1.4(7) . . . . ? P1 C14 C15 C16 179.0(4) . . . . ? C14 C15 C16 C17 -1.5(8) . . . . ? C15 C16 C17 C18 0.7(8) . . . . ? C16 C17 C18 C19 0.3(8) . . . . ? C17 C18 C19 C14 -0.3(8) . . . . ? C15 C14 C19 C18 -0.5(7) . . . . ? P1 C14 C19 C18 -178.1(4) . . . . ? C14 P1 C20 C21 -62.7(4) . . . . ? C26 P1 C20 C21 42.9(4) . . . . ? Fe2 P1 C20 C21 166.6(3) . . . . ? C14 P1 C20 C25 116.8(4) . . . . ? C26 P1 C20 C25 -137.6(4) . . . . ? Fe2 P1 C20 C25 -13.9(5) . . . . ? C25 C20 C21 C22 -0.7(8) . . . . ? P1 C20 C21 C22 178.8(4) . . . . ? C20 C21 C22 C23 -1.2(8) . . . . ? C21 C22 C23 C24 0.9(8) . . . . ? C22 C23 C24 C25 1.1(9) . . . . ? C21 C20 C25 C24 2.8(7) . . . . ? P1 C20 C25 C24 -176.7(4) . . . . ? C23 C24 C25 C20 -3.0(8) . . . . ? C14 P1 C26 C27 164.1(3) . . . . ? C20 P1 C26 C27 59.9(4) . . . . ? Fe2 P1 C26 C27 -69.5(3) . . . . ? P1 C26 C27 C28 175.5(3) . . . . ? C26 C27 C28 P2 169.9(3) . . . . ? C35 P2 C28 C27 165.6(4) . . . . ? C29 P2 C28 C27 61.0(4) . . . . ? Fe3 P2 C28 C27 -68.4(4) . . . . ? C35 P2 C29 C34 -56.8(4) . . . . ? C28 P2 C29 C34 48.2(4) . . . . ? Fe3 P2 C29 C34 173.6(3) . . . . ? C35 P2 C29 C30 122.0(4) . . . . ? C28 P2 C29 C30 -133.0(4) . . . . ? Fe3 P2 C29 C30 -7.6(5) . . . . ? C34 C29 C30 C31 1.8(8) . . . . ? P2 C29 C30 C31 -177.1(4) . . . . ? C29 C30 C31 C32 -0.5(9) . . . . ? C30 C31 C32 C33 -0.5(10) . . . . ? C31 C32 C33 C34 0.1(10) . . . . ? C32 C33 C34 C29 1.2(9) . . . . ? C30 C29 C34 C33 -2.1(8) . . . . ? P2 C29 C34 C33 176.7(4) . . . . ? C28 P2 C35 C40 -137.0(4) . . . . ? C29 P2 C35 C40 -31.3(5) . . . . ? Fe3 P2 C35 C40 99.7(4) . . . . ? C28 P2 C35 C36 45.2(5) . . . . ? C29 P2 C35 C36 150.8(4) . . . . ? Fe3 P2 C35 C36 -78.1(4) . . . . ? C40 C35 C36 C37 -0.7(8) . . . . ? P2 C35 C36 C37 177.3(4) . . . . ? C35 C36 C37 C38 0.0(8) . . . . ? C36 C37 C38 C39 0.3(9) . . . . ? C37 C38 C39 C40 0.2(9) . . . . ? C38 C39 C40 C35 -1.0(9) . . . . ? C36 C35 C40 C39 1.2(8) . . . . ? P2 C35 C40 C39 -176.7(4) . . . . ? Fe4 Te3 C41 C42 -5.7(5) . . . . ? Fe3 Te3 C41 C42 60.0(5) . . . . ? Te3 C41 C42 C43 -70.1(6) . . . . ? C41 C42 C43 Te4 73.3(6) . . . . ? Fe3 Te4 C43 C42 -66.6(5) . . . . ? Fe4 Te4 C43 C42 -0.8(5) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.87 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.603 _refine_diff_density_min -1.641 _refine_diff_density_rms 0.166 data_10 _database_code_depnum_ccdc_archive 'CCDC 898309' #TrackingRef '6.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C44 H40 Fe4 O10 P2 Te4' _chemical_formula_weight 1524.50 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' O O 0.0106 0.0060 '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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/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 10.4968(19) _cell_length_b 13.383(2) _cell_length_c 17.604(3) _cell_angle_alpha 90.00 _cell_angle_beta 92.815(3) _cell_angle_gamma 90.00 _cell_volume 2470.0(8) _cell_formula_units_Z 2 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 8562 _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 27.9 _exptl_crystal_description Prism _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.050 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1452 _exptl_absorpt_coefficient_mu 3.585 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5341 _exptl_absorpt_correction_T_max 0.5647 _exptl_absorpt_process_details CrystalClear _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator multilayer _diffrn_measurement_device_type 'Rigaku Saturn CCD area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean 14.63 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 24791 _diffrn_reflns_av_R_equivalents 0.0400 _diffrn_reflns_av_sigmaI/netI 0.0347 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.91 _diffrn_reflns_theta_max 27.87 _reflns_number_total 5858 _reflns_number_gt 4934 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'CrystalStructure 3.8' _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^)+(0.0244P)^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 none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5858 _refine_ls_number_parameters 289 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0279 _refine_ls_R_factor_gt 0.0225 _refine_ls_wR_factor_ref 0.0524 _refine_ls_wR_factor_gt 0.0509 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.028 _refine_ls_shift/su_max 0.002 _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 Te1 Te 0.037635(16) 0.876851(13) 0.244604(9) 0.02069(5) Uani 1 1 d . . . Te2 Te -0.027920(15) 0.754952(12) 0.413232(9) 0.01706(5) Uani 1 1 d . . . Fe1 Fe 0.07017(3) 0.69926(3) 0.29096(2) 0.01872(8) Uani 1 1 d . . . Fe2 Fe 0.15942(3) 0.85719(2) 0.371342(19) 0.01357(8) Uani 1 1 d . . . P1 P 0.28662(6) 0.80122(4) 0.46818(3) 0.01334(13) Uani 1 1 d . . . O1 O 0.1944(2) 0.53175(15) 0.37092(12) 0.0361(5) Uani 1 1 d . . . O2 O -0.1426(2) 0.58995(16) 0.21698(12) 0.0385(5) Uani 1 1 d . . . O3 O 0.2529(2) 0.6774(2) 0.17262(14) 0.0573(7) Uani 1 1 d . . . O4 O 0.38009(17) 0.92576(14) 0.29143(10) 0.0256(4) Uani 1 1 d . . . O5 O 0.09916(18) 1.04568(13) 0.44475(10) 0.0302(4) Uani 1 1 d . . . C1 C 0.1446(3) 0.5992(2) 0.34216(15) 0.0255(6) Uani 1 1 d . . . C2 C -0.0608(3) 0.63343(19) 0.24624(14) 0.0227(6) Uani 1 1 d . . . C3 C 0.1820(3) 0.6881(2) 0.21860(17) 0.0327(7) Uani 1 1 d . . . C4 C 0.2940(2) 0.89659(18) 0.32266(13) 0.0177(5) Uani 1 1 d . . . C5 C 0.1225(2) 0.97109(18) 0.41617(14) 0.0187(5) Uani 1 1 d . . . C6 C -0.1576(3) 0.9190(2) 0.26013(17) 0.0336(7) Uani 1 1 d . . . H6A H -0.1565 0.9844 0.2865 0.040 Uiso 1 1 calc R . . H6B H -0.1991 0.9297 0.2091 0.040 Uiso 1 1 calc R . . C7 C -0.2410(3) 0.8501(2) 0.30284(17) 0.0316(7) Uani 1 1 d . . . H7A H -0.2407 0.7835 0.2784 0.038 Uiso 1 1 calc R . . H7B H -0.3296 0.8757 0.2987 0.038 Uiso 1 1 calc R . . C8 C -0.2013(2) 0.8385(2) 0.38569(15) 0.0249(6) Uani 1 1 d . . . H8A H -0.2720 0.8056 0.4113 0.030 Uiso 1 1 calc R . . H8B H -0.1910 0.9061 0.4080 0.030 Uiso 1 1 calc R . . C9 C 0.4189(2) 0.71758(17) 0.44898(14) 0.0174(5) Uani 1 1 d . . . C10 C 0.4490(2) 0.69377(18) 0.37539(14) 0.0205(5) Uani 1 1 d . . . H10 H 0.3970 0.7182 0.3338 0.025 Uiso 1 1 calc R . . C11 C 0.5543(3) 0.6346(2) 0.36170(17) 0.0282(6) Uani 1 1 d . . . H11 H 0.5743 0.6193 0.3110 0.034 Uiso 1 1 calc R . . C12 C 0.6288(3) 0.5986(2) 0.42124(18) 0.0340(7) Uani 1 1 d . . . H12 H 0.7004 0.5579 0.4116 0.041 Uiso 1 1 calc R . . C13 C 0.6012(3) 0.6207(2) 0.49555(18) 0.0358(7) Uani 1 1 d . . . H13 H 0.6537 0.5956 0.5368 0.043 Uiso 1 1 calc R . . C14 C 0.4967(3) 0.6796(2) 0.50911(15) 0.0266(6) Uani 1 1 d . . . H14 H 0.4773 0.6946 0.5600 0.032 Uiso 1 1 calc R . . C15 C 0.2043(2) 0.73710(18) 0.54327(13) 0.0170(5) Uani 1 1 d . . . C16 C 0.1879(2) 0.63426(19) 0.54174(14) 0.0218(6) Uani 1 1 d . . . H16 H 0.2340 0.5949 0.5075 0.026 Uiso 1 1 calc R . . C17 C 0.1044(3) 0.5881(2) 0.59000(16) 0.0286(6) Uani 1 1 d . . . H17 H 0.0929 0.5177 0.5883 0.034 Uiso 1 1 calc R . . C18 C 0.0388(3) 0.6448(2) 0.64002(16) 0.0314(7) Uani 1 1 d . . . H18 H -0.0185 0.6135 0.6727 0.038 Uiso 1 1 calc R . . C19 C 0.0556(3) 0.7468(2) 0.64299(15) 0.0285(6) Uani 1 1 d . . . H19 H 0.0110 0.7854 0.6784 0.034 Uiso 1 1 calc R . . C20 C 0.1368(2) 0.7933(2) 0.59475(14) 0.0226(6) Uani 1 1 d . . . H20 H 0.1467 0.8639 0.5965 0.027 Uiso 1 1 calc R . . C21 C 0.3716(2) 0.90121(18) 0.52159(14) 0.0185(5) Uani 1 1 d . . . H21A H 0.3078 0.9459 0.5435 0.022 Uiso 1 1 calc R . . H21B H 0.4225 0.8707 0.5644 0.022 Uiso 1 1 calc R . . C22 C 0.4601(2) 0.96402(17) 0.47460(13) 0.0178(5) Uani 1 1 d . . . H22A H 0.4087 1.0028 0.4362 0.021 Uiso 1 1 calc R . . H22B H 0.5176 0.9194 0.4473 0.021 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 Te1 0.01958(9) 0.02664(10) 0.01564(9) 0.00356(7) -0.00130(7) -0.00027(7) Te2 0.01467(9) 0.01923(9) 0.01727(9) 0.00160(6) 0.00055(6) -0.00130(6) Fe1 0.01694(19) 0.01920(18) 0.02000(19) -0.00480(14) 0.00075(15) -0.00164(14) Fe2 0.01387(18) 0.01397(17) 0.01291(18) 0.00040(13) 0.00116(13) -0.00044(13) P1 0.0134(3) 0.0138(3) 0.0128(3) 0.0006(2) 0.0009(2) -0.0010(2) O1 0.0396(13) 0.0252(11) 0.0423(12) -0.0048(9) -0.0107(10) 0.0081(9) O2 0.0372(13) 0.0395(13) 0.0375(12) -0.0019(10) -0.0116(10) -0.0149(10) O3 0.0559(16) 0.0589(17) 0.0606(16) -0.0163(13) 0.0364(13) -0.0029(13) O4 0.0243(10) 0.0342(11) 0.0188(10) 0.0023(8) 0.0059(8) -0.0069(8) O5 0.0374(12) 0.0208(10) 0.0332(11) -0.0040(8) 0.0105(9) 0.0035(8) C1 0.0230(14) 0.0255(14) 0.0277(15) -0.0105(12) -0.0007(12) -0.0006(11) C2 0.0255(15) 0.0241(14) 0.0184(13) 0.0019(10) 0.0002(11) -0.0037(11) C3 0.0289(16) 0.0302(16) 0.0394(18) -0.0081(13) 0.0073(14) -0.0039(12) C4 0.0221(13) 0.0185(12) 0.0124(12) -0.0001(9) -0.0014(10) 0.0007(10) C5 0.0178(13) 0.0205(13) 0.0181(13) 0.0046(10) 0.0032(10) -0.0010(10) C6 0.0217(15) 0.0447(18) 0.0340(17) 0.0154(14) -0.0032(12) 0.0070(13) C7 0.0194(14) 0.0366(17) 0.0384(17) 0.0059(13) -0.0027(12) 0.0057(12) C8 0.0139(13) 0.0330(15) 0.0281(15) -0.0019(12) 0.0026(11) 0.0035(11) C9 0.0147(12) 0.0143(11) 0.0236(14) 0.0036(10) 0.0034(10) -0.0008(9) C10 0.0217(14) 0.0173(12) 0.0226(14) -0.0006(10) 0.0011(11) 0.0009(10) C11 0.0274(15) 0.0233(14) 0.0348(16) -0.0012(12) 0.0096(12) 0.0046(11) C12 0.0250(16) 0.0260(15) 0.051(2) 0.0053(13) 0.0063(14) 0.0105(12) C13 0.0280(16) 0.0349(17) 0.0442(19) 0.0164(14) -0.0014(14) 0.0124(13) C14 0.0251(15) 0.0295(15) 0.0253(15) 0.0072(12) 0.0023(11) 0.0049(12) C15 0.0145(12) 0.0232(13) 0.0131(12) 0.0046(9) -0.0020(10) -0.0040(10) C16 0.0180(13) 0.0237(14) 0.0238(14) 0.0074(11) 0.0022(11) 0.0018(10) C17 0.0231(15) 0.0254(14) 0.0373(17) 0.0158(12) 0.0012(12) -0.0023(11) C18 0.0197(14) 0.0499(19) 0.0248(15) 0.0147(13) 0.0026(12) -0.0082(13) C19 0.0226(15) 0.0457(18) 0.0176(14) -0.0034(12) 0.0052(11) -0.0037(12) C20 0.0197(14) 0.0294(15) 0.0187(14) -0.0021(11) 0.0004(11) -0.0040(11) C21 0.0182(13) 0.0188(12) 0.0184(13) -0.0018(10) 0.0017(10) -0.0027(10) C22 0.0185(13) 0.0172(12) 0.0175(13) -0.0013(10) -0.0001(10) -0.0047(10) _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 Te1 C6 2.155(3) . ? Te1 Fe2 2.5301(5) . ? Te1 Fe1 2.5306(6) . ? Te2 C8 2.170(2) . ? Te2 Fe2 2.5349(5) . ? Te2 Fe1 2.5430(5) . ? Fe1 C1 1.774(3) . ? Fe1 C3 1.780(3) . ? Fe1 C2 1.783(3) . ? Fe1 Fe2 2.6865(6) . ? Fe2 C4 1.768(3) . ? Fe2 C5 1.768(3) . ? Fe2 P1 2.2419(7) . ? P1 C9 1.828(2) . ? P1 C15 1.828(2) . ? P1 C21 1.841(2) . ? O1 C1 1.148(3) . ? O2 C2 1.140(3) . ? O3 C3 1.136(3) . ? O4 C4 1.149(3) . ? O5 C5 1.150(3) . ? C6 C7 1.499(4) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.505(4) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.386(3) . ? C9 C14 1.400(3) . ? C10 C11 1.390(4) . ? C10 H10 0.9500 . ? C11 C12 1.365(4) . ? C11 H11 0.9500 . ? C12 C13 1.386(4) . ? C12 H12 0.9500 . ? C13 C14 1.381(4) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C15 C16 1.387(3) . ? C15 C20 1.398(3) . ? C16 C17 1.395(3) . ? C16 H16 0.9500 . ? C17 C18 1.373(4) . ? C17 H17 0.9500 . ? C18 C19 1.377(4) . ? C18 H18 0.9500 . ? C19 C20 1.381(4) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C22 1.526(3) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C22 1.535(4) 3_676 ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? 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 C6 Te1 Fe2 110.96(8) . . ? C6 Te1 Fe1 108.60(8) . . ? Fe2 Te1 Fe1 64.127(12) . . ? C8 Te2 Fe2 108.12(8) . . ? C8 Te2 Fe1 109.38(7) . . ? Fe2 Te2 Fe1 63.883(14) . . ? C1 Fe1 C3 90.61(14) . . ? C1 Fe1 C2 99.34(12) . . ? C3 Fe1 C2 99.41(13) . . ? C1 Fe1 Te1 157.20(9) . . ? C3 Fe1 Te1 86.08(10) . . ? C2 Fe1 Te1 103.46(9) . . ? C1 Fe1 Te2 88.72(9) . . ? C3 Fe1 Te2 159.87(9) . . ? C2 Fe1 Te2 100.55(8) . . ? Te1 Fe1 Te2 86.780(14) . . ? C1 Fe1 Fe2 101.10(9) . . ? C3 Fe1 Fe2 102.60(9) . . ? C2 Fe1 Fe2 149.61(9) . . ? Te1 Fe1 Fe2 57.927(15) . . ? Te2 Fe1 Fe2 57.911(12) . . ? C4 Fe2 C5 99.04(11) . . ? C4 Fe2 P1 90.47(8) . . ? C5 Fe2 P1 94.83(8) . . ? C4 Fe2 Te1 85.56(8) . . ? C5 Fe2 Te1 101.04(8) . . ? P1 Fe2 Te1 164.06(2) . . ? C4 Fe2 Te2 162.10(8) . . ? C5 Fe2 Te2 98.35(8) . . ? P1 Fe2 Te2 92.29(2) . . ? Te1 Fe2 Te2 86.966(15) . . ? C4 Fe2 Fe1 104.21(8) . . ? C5 Fe2 Fe1 146.60(8) . . ? P1 Fe2 Fe1 108.48(2) . . ? Te1 Fe2 Fe1 57.946(13) . . ? Te2 Fe2 Fe1 58.206(13) . . ? C9 P1 C15 103.67(11) . . ? C9 P1 C21 100.74(11) . . ? C15 P1 C21 101.89(11) . . ? C9 P1 Fe2 119.57(8) . . ? C15 P1 Fe2 114.95(8) . . ? C21 P1 Fe2 113.64(8) . . ? O1 C1 Fe1 175.6(2) . . ? O2 C2 Fe1 178.5(3) . . ? O3 C3 Fe1 177.6(3) . . ? O4 C4 Fe2 177.5(2) . . ? O5 C5 Fe2 179.3(2) . . ? C7 C6 Te1 119.04(19) . . ? C7 C6 H6A 107.6 . . ? Te1 C6 H6A 107.6 . . ? C7 C6 H6B 107.6 . . ? Te1 C6 H6B 107.6 . . ? H6A C6 H6B 107.0 . . ? C6 C7 C8 114.1(2) . . ? C6 C7 H7A 108.7 . . ? C8 C7 H7A 108.7 . . ? C6 C7 H7B 108.7 . . ? C8 C7 H7B 108.7 . . ? H7A C7 H7B 107.6 . . ? C7 C8 Te2 117.35(18) . . ? C7 C8 H8A 108.0 . . ? Te2 C8 H8A 108.0 . . ? C7 C8 H8B 108.0 . . ? Te2 C8 H8B 108.0 . . ? H8A C8 H8B 107.2 . . ? C10 C9 C14 118.2(2) . . ? C10 C9 P1 121.60(18) . . ? C14 C9 P1 120.18(19) . . ? C9 C10 C11 120.9(2) . . ? C9 C10 H10 119.6 . . ? C11 C10 H10 119.6 . . ? C12 C11 C10 119.9(3) . . ? C12 C11 H11 120.0 . . ? C10 C11 H11 120.0 . . ? C11 C12 C13 120.7(3) . . ? C11 C12 H12 119.6 . . ? C13 C12 H12 119.6 . . ? C14 C13 C12 119.3(3) . . ? C14 C13 H13 120.3 . . ? C12 C13 H13 120.3 . . ? C13 C14 C9 121.0(3) . . ? C13 C14 H14 119.5 . . ? C9 C14 H14 119.5 . . ? C16 C15 C20 118.7(2) . . ? C16 C15 P1 120.96(19) . . ? C20 C15 P1 119.27(19) . . ? C15 C16 C17 120.6(2) . . ? C15 C16 H16 119.7 . . ? C17 C16 H16 119.7 . . ? C18 C17 C16 119.8(3) . . ? C18 C17 H17 120.1 . . ? C16 C17 H17 120.1 . . ? C17 C18 C19 120.3(2) . . ? C17 C18 H18 119.8 . . ? C19 C18 H18 119.8 . . ? C18 C19 C20 120.4(3) . . ? C18 C19 H19 119.8 . . ? C20 C19 H19 119.8 . . ? C19 C20 C15 120.3(3) . . ? C19 C20 H20 119.9 . . ? C15 C20 H20 119.9 . . ? C22 C21 P1 114.58(16) . . ? C22 C21 H21A 108.6 . . ? P1 C21 H21A 108.6 . . ? C22 C21 H21B 108.6 . . ? P1 C21 H21B 108.6 . . ? H21A C21 H21B 107.6 . . ? C21 C22 C22 111.1(2) . 3_676 ? C21 C22 H22A 109.4 . . ? C22 C22 H22A 109.4 3_676 . ? C21 C22 H22B 109.4 . . ? C22 C22 H22B 109.4 3_676 . ? H22A C22 H22B 108.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 Te1 Fe1 C1 -130.1(2) . . . . ? Fe2 Te1 Fe1 C1 -25.3(2) . . . . ? C6 Te1 Fe1 C3 147.65(13) . . . . ? Fe2 Te1 Fe1 C3 -107.51(10) . . . . ? C6 Te1 Fe1 C2 48.89(12) . . . . ? Fe2 Te1 Fe1 C2 153.74(9) . . . . ? C6 Te1 Fe1 Te2 -51.19(9) . . . . ? Fe2 Te1 Fe1 Te2 53.654(16) . . . . ? C6 Te1 Fe1 Fe2 -104.84(9) . . . . ? C8 Te2 Fe1 C1 -154.81(12) . . . . ? Fe2 Te2 Fe1 C1 103.97(9) . . . . ? C8 Te2 Fe1 C3 116.9(3) . . . . ? Fe2 Te2 Fe1 C3 15.7(3) . . . . ? C8 Te2 Fe1 C2 -55.55(12) . . . . ? Fe2 Te2 Fe1 C2 -156.77(9) . . . . ? C8 Te2 Fe1 Te1 47.56(8) . . . . ? Fe2 Te2 Fe1 Te1 -53.667(14) . . . . ? C8 Te2 Fe1 Fe2 101.22(8) . . . . ? C6 Te1 Fe2 C4 -148.99(12) . . . . ? Fe1 Te1 Fe2 C4 109.83(8) . . . . ? C6 Te1 Fe2 C5 -50.63(12) . . . . ? Fe1 Te1 Fe2 C5 -151.81(8) . . . . ? C6 Te1 Fe2 P1 135.01(12) . . . . ? Fe1 Te1 Fe2 P1 33.83(8) . . . . ? C6 Te1 Fe2 Te2 47.29(9) . . . . ? Fe1 Te1 Fe2 Te2 -53.891(12) . . . . ? C6 Te1 Fe2 Fe1 101.18(9) . . . . ? C8 Te2 Fe2 C4 -114.9(3) . . . . ? Fe1 Te2 Fe2 C4 -11.7(3) . . . . ? C8 Te2 Fe2 C5 51.19(11) . . . . ? Fe1 Te2 Fe2 C5 154.39(8) . . . . ? C8 Te2 Fe2 P1 146.41(8) . . . . ? Fe1 Te2 Fe2 P1 -110.39(2) . . . . ? C8 Te2 Fe2 Te1 -49.54(7) . . . . ? Fe1 Te2 Fe2 Te1 53.670(15) . . . . ? C8 Te2 Fe2 Fe1 -103.21(7) . . . . ? C1 Fe1 Fe2 C4 94.93(12) . . . . ? C3 Fe1 Fe2 C4 1.78(13) . . . . ? C2 Fe1 Fe2 C4 -133.65(18) . . . . ? Te1 Fe1 Fe2 C4 -75.35(8) . . . . ? Te2 Fe1 Fe2 C4 176.30(8) . . . . ? C1 Fe1 Fe2 C5 -132.35(17) . . . . ? C3 Fe1 Fe2 C5 134.50(17) . . . . ? C2 Fe1 Fe2 C5 -0.9(2) . . . . ? Te1 Fe1 Fe2 C5 57.37(14) . . . . ? Te2 Fe1 Fe2 C5 -50.97(14) . . . . ? C1 Fe1 Fe2 P1 -0.44(9) . . . . ? C3 Fe1 Fe2 P1 -93.59(11) . . . . ? C2 Fe1 Fe2 P1 130.98(17) . . . . ? Te1 Fe1 Fe2 P1 -170.72(2) . . . . ? Te2 Fe1 Fe2 P1 80.94(2) . . . . ? C1 Fe1 Fe2 Te1 170.28(9) . . . . ? C3 Fe1 Fe2 Te1 77.13(10) . . . . ? C2 Fe1 Fe2 Te1 -58.30(16) . . . . ? Te2 Fe1 Fe2 Te1 -108.342(16) . . . . ? C1 Fe1 Fe2 Te2 -81.38(9) . . . . ? C3 Fe1 Fe2 Te2 -174.53(10) . . . . ? C2 Fe1 Fe2 Te2 50.05(16) . . . . ? Te1 Fe1 Fe2 Te2 108.342(16) . . . . ? C4 Fe2 P1 C9 -51.36(12) . . . . ? C5 Fe2 P1 C9 -150.47(12) . . . . ? Te1 Fe2 P1 C9 23.97(13) . . . . ? Te2 Fe2 P1 C9 110.94(9) . . . . ? Fe1 Fe2 P1 C9 53.80(9) . . . . ? C4 Fe2 P1 C15 -175.67(12) . . . . ? C5 Fe2 P1 C15 85.22(12) . . . . ? Te1 Fe2 P1 C15 -100.34(12) . . . . ? Te2 Fe2 P1 C15 -13.36(9) . . . . ? Fe1 Fe2 P1 C15 -70.50(9) . . . . ? C4 Fe2 P1 C21 67.47(12) . . . . ? C5 Fe2 P1 C21 -31.64(12) . . . . ? Te1 Fe2 P1 C21 142.80(11) . . . . ? Te2 Fe2 P1 C21 -130.22(9) . . . . ? Fe1 Fe2 P1 C21 172.64(9) . . . . ? C3 Fe1 C1 O1 -35(3) . . . . ? C2 Fe1 C1 O1 65(3) . . . . ? Te1 Fe1 C1 O1 -116(3) . . . . ? Te2 Fe1 C1 O1 165(3) . . . . ? Fe2 Fe1 C1 O1 -138(3) . . . . ? C1 Fe1 C2 O2 -57(10) . . . . ? C3 Fe1 C2 O2 36(10) . . . . ? Te1 Fe1 C2 O2 124(10) . . . . ? Te2 Fe1 C2 O2 -147(10) . . . . ? Fe2 Fe1 C2 O2 172(100) . . . . ? C1 Fe1 C3 O3 41(7) . . . . ? C2 Fe1 C3 O3 -58(7) . . . . ? Te1 Fe1 C3 O3 -161(7) . . . . ? Te2 Fe1 C3 O3 129(7) . . . . ? Fe2 Fe1 C3 O3 143(7) . . . . ? C5 Fe2 C4 O4 -16(5) . . . . ? P1 Fe2 C4 O4 -111(5) . . . . ? Te1 Fe2 C4 O4 84(5) . . . . ? Te2 Fe2 C4 O4 150(5) . . . . ? Fe1 Fe2 C4 O4 139(5) . . . . ? C4 Fe2 C5 O5 21(23) . . . . ? P1 Fe2 C5 O5 112(23) . . . . ? Te1 Fe2 C5 O5 -66(23) . . . . ? Te2 Fe2 C5 O5 -155(23) . . . . ? Fe1 Fe2 C5 O5 -113(23) . . . . ? Fe2 Te1 C6 C7 -60.9(2) . . . . ? Fe1 Te1 C6 C7 7.8(3) . . . . ? Te1 C6 C7 C8 66.2(3) . . . . ? C6 C7 C8 Te2 -71.0(3) . . . . ? Fe2 Te2 C8 C7 69.3(2) . . . . ? Fe1 Te2 C8 C7 1.4(2) . . . . ? C15 P1 C9 C10 134.7(2) . . . . ? C21 P1 C9 C10 -120.1(2) . . . . ? Fe2 P1 C9 C10 5.1(2) . . . . ? C15 P1 C9 C14 -48.5(2) . . . . ? C21 P1 C9 C14 56.7(2) . . . . ? Fe2 P1 C9 C14 -178.06(17) . . . . ? C14 C9 C10 C11 -0.6(4) . . . . ? P1 C9 C10 C11 176.3(2) . . . . ? C9 C10 C11 C12 0.5(4) . . . . ? C10 C11 C12 C13 -0.4(4) . . . . ? C11 C12 C13 C14 0.3(5) . . . . ? C12 C13 C14 C9 -0.3(4) . . . . ? C10 C9 C14 C13 0.5(4) . . . . ? P1 C9 C14 C13 -176.5(2) . . . . ? C9 P1 C15 C16 -40.0(2) . . . . ? C21 P1 C15 C16 -144.3(2) . . . . ? Fe2 P1 C15 C16 92.3(2) . . . . ? C9 P1 C15 C20 152.0(2) . . . . ? C21 P1 C15 C20 47.7(2) . . . . ? Fe2 P1 C15 C20 -75.7(2) . . . . ? C20 C15 C16 C17 0.8(4) . . . . ? P1 C15 C16 C17 -167.2(2) . . . . ? C15 C16 C17 C18 -0.7(4) . . . . ? C16 C17 C18 C19 -0.3(4) . . . . ? C17 C18 C19 C20 1.2(4) . . . . ? C18 C19 C20 C15 -1.1(4) . . . . ? C16 C15 C20 C19 0.1(4) . . . . ? P1 C15 C20 C19 168.3(2) . . . . ? C9 P1 C21 C22 68.4(2) . . . . ? C15 P1 C21 C22 175.03(18) . . . . ? Fe2 P1 C21 C22 -60.72(19) . . . . ? P1 C21 C22 C22 -172.5(2) . . . 3_676 ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.87 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.072 _refine_diff_density_min -0.772 _refine_diff_density_rms 0.136 data_11 _database_code_depnum_ccdc_archive 'CCDC 898310' #TrackingRef '7.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C50 H40 Fe5 O10 P2 Te4' _chemical_formula_sum 'C50 H40 Fe5 O10 P2 Te4' _chemical_formula_weight 1652.41 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' O O 0.0106 0.0060 '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' Te Te -0.5308 1.6751 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.1130(13) _cell_length_b 14.0510(14) _cell_length_c 16.7310(16) _cell_angle_alpha 102.633(2) _cell_angle_beta 90.525(3) _cell_angle_gamma 107.902(3) _cell_volume 2635.2(5) _cell_formula_units_Z 2 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 9775 _cell_measurement_theta_min 1.30 _cell_measurement_theta_max 28.00 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.083 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1576 _exptl_absorpt_coefficient_mu 3.630 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5943 _exptl_absorpt_correction_T_max 0.6698 _exptl_absorpt_process_details CrystalClear _exptl_special_details ; ? ; _diffrn_ambient_temperature 113(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator multilayer _diffrn_measurement_device_type 'Rigaku Saturn724 CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.222 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 25410 _diffrn_reflns_av_R_equivalents 0.0348 _diffrn_reflns_av_sigmaI/netI 0.0640 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.25 _diffrn_reflns_theta_max 27.88 _reflns_number_total 12352 _reflns_number_gt 9499 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r2' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r2' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'CrystalStructure 4.0' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2009)' _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^)+(0.0472P)^2^+0.4752P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12352 _refine_ls_number_parameters 640 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0440 _refine_ls_R_factor_gt 0.0341 _refine_ls_wR_factor_ref 0.1022 _refine_ls_wR_factor_gt 0.0987 _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_restrained_S_all 1.057 _refine_ls_shift/su_max 0.003 _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 Te1 Te 0.40267(3) 0.27489(2) -0.079560(19) 0.01580(8) Uani 1 1 d . . . Te2 Te 0.23972(3) 0.19212(2) -0.268671(18) 0.01648(8) Uani 1 1 d . . . Te3 Te 0.34941(3) 0.10858(2) 0.270647(19) 0.01855(8) Uani 1 1 d . . . Te4 Te 0.42892(3) 0.25439(2) 0.470693(19) 0.01885(8) Uani 1 1 d . . . Fe1 Fe 0.35416(6) 0.11076(5) -0.19191(4) 0.01449(15) Uani 1 1 d . . . Fe2 Fe 0.18792(6) 0.17716(5) -0.12367(4) 0.01057(14) Uani 1 1 d . . . Fe3 Fe 0.54583(6) 0.20804(5) 0.35142(4) 0.01846(16) Uani 1 1 d . . . Fe4 Fe 0.38794(6) 0.29906(5) 0.33545(4) 0.01584(15) Uani 1 1 d . . . Fe5 Fe 0.10189(6) 0.31817(5) 0.14650(4) 0.00971(14) Uani 1 1 d . . . P1 P 0.10154(10) 0.29300(8) -0.07044(7) 0.0091(2) Uani 1 1 d . . . P2 P 0.20991(11) 0.32023(9) 0.34225(7) 0.0128(2) Uani 1 1 d . . . O1 O 0.5622(3) 0.1343(3) -0.2844(2) 0.0341(10) Uani 1 1 d . . . O2 O 0.4126(3) 0.0137(3) -0.0666(2) 0.0304(9) Uani 1 1 d . . . O3 O 0.2007(3) -0.0881(3) -0.2857(2) 0.0276(9) Uani 1 1 d . . . O4 O 0.1792(3) 0.0703(3) 0.0083(2) 0.0232(8) Uani 1 1 d . . . O5 O -0.0202(3) 0.0223(3) -0.2140(2) 0.0226(8) Uani 1 1 d . . . O6 O 0.6261(4) 0.0636(3) 0.4200(3) 0.0372(10) Uani 1 1 d . . . O7 O 0.7434(3) 0.3930(3) 0.4098(3) 0.0378(10) Uani 1 1 d . . . O8 O 0.6419(3) 0.1899(3) 0.1913(2) 0.0329(9) Uani 1 1 d . . . O9 O 0.5512(3) 0.5014(3) 0.4103(2) 0.0331(9) Uani 1 1 d . . . O10 O 0.4499(3) 0.3344(3) 0.1732(2) 0.0307(9) Uani 1 1 d . . . C1 C 0.4808(5) 0.1256(4) -0.2472(3) 0.0223(11) Uani 1 1 d . . . C2 C 0.3904(4) 0.0517(4) -0.1164(3) 0.0220(11) Uani 1 1 d . . . C3 C 0.2597(4) -0.0100(4) -0.2498(3) 0.0207(11) Uani 1 1 d . . . C4 C 0.1840(4) 0.1156(3) -0.0414(3) 0.0154(10) Uani 1 1 d . . . C5 C 0.0611(4) 0.0828(3) -0.1773(3) 0.0146(10) Uani 1 1 d . . . C6 C 0.5941(5) 0.1181(4) 0.3921(3) 0.0270(12) Uani 1 1 d . . . C7 C 0.6657(5) 0.3219(4) 0.3908(3) 0.0251(12) Uani 1 1 d . . . C8 C 0.6010(5) 0.1941(4) 0.2526(3) 0.0225(11) Uani 1 1 d . . . C9 C 0.4818(5) 0.4238(4) 0.3825(3) 0.0227(11) Uani 1 1 d . . . C10 C 0.4214(4) 0.3202(4) 0.2362(3) 0.0208(11) Uani 1 1 d . . . C11 C 0.4644(5) 0.4066(4) -0.1332(3) 0.0270(12) Uani 1 1 d . . . H11A H 0.4148 0.4508 -0.1172 0.032 Uiso 1 1 calc R . . H11B H 0.5443 0.4467 -0.1086 0.032 Uiso 1 1 calc R . . C12 C 0.4667(5) 0.3842(4) -0.2271(3) 0.0272(12) Uani 1 1 d . . . H12A H 0.5122 0.4483 -0.2425 0.033 Uiso 1 1 calc R . . H12B H 0.5080 0.3332 -0.2441 0.033 Uiso 1 1 calc R . . C13 C 0.3496(5) 0.3445(4) -0.2742(3) 0.0273(12) Uani 1 1 d . . . H13A H 0.3616 0.3447 -0.3326 0.033 Uiso 1 1 calc R . . H13B H 0.3067 0.3935 -0.2541 0.033 Uiso 1 1 calc R . . C14 C 0.2457(5) 0.0066(4) 0.3420(3) 0.0250(12) Uani 1 1 d . . . H14A H 0.1708 0.0208 0.3491 0.030 Uiso 1 1 calc R . . H14B H 0.2279 -0.0650 0.3095 0.030 Uiso 1 1 calc R . . C15 C 0.2980(4) 0.0133(4) 0.4241(3) 0.0211(11) Uani 1 1 d . . . H15A H 0.3773 0.0080 0.4186 0.025 Uiso 1 1 calc R . . H15B H 0.2511 -0.0459 0.4452 0.025 Uiso 1 1 calc R . . C16 C 0.3053(5) 0.1127(4) 0.4867(3) 0.0267(12) Uani 1 1 d . . . H16A H 0.3240 0.1040 0.5418 0.032 Uiso 1 1 calc R . . H16B H 0.2271 0.1210 0.4866 0.032 Uiso 1 1 calc R . . C17 C 0.1353(4) 0.3602(3) 0.0369(3) 0.0100(9) Uani 1 1 d . . . C18 C 0.2408(4) 0.3793(3) 0.0853(3) 0.0125(9) Uani 1 1 d . . . H18 H 0.3006 0.3500 0.0696 0.015 Uiso 1 1 calc R . . C19 C 0.2415(4) 0.4493(3) 0.1608(3) 0.0147(10) Uani 1 1 d . . . H19 H 0.3020 0.4754 0.2040 0.018 Uiso 1 1 calc R . . C20 C 0.1370(4) 0.4732(3) 0.1602(3) 0.0137(10) Uani 1 1 d . . . H20 H 0.1148 0.5182 0.2033 0.016 Uiso 1 1 calc R . . C21 C 0.0698(4) 0.4185(3) 0.0843(3) 0.0137(10) Uani 1 1 d . . . H21 H -0.0047 0.4204 0.0681 0.016 Uiso 1 1 calc R . . C22 C 0.1366(4) 0.4017(3) -0.1204(3) 0.0115(9) Uani 1 1 d . . . C23 C 0.0894(4) 0.3886(3) -0.2001(3) 0.0144(10) Uani 1 1 d . . . H23 H 0.0355 0.3240 -0.2268 0.017 Uiso 1 1 calc R . . C24 C 0.1195(5) 0.4675(4) -0.2410(3) 0.0225(11) Uani 1 1 d . . . H24 H 0.0868 0.4570 -0.2953 0.027 Uiso 1 1 calc R . . C25 C 0.1976(5) 0.5619(4) -0.2020(3) 0.0229(12) Uani 1 1 d . . . H25 H 0.2183 0.6164 -0.2297 0.027 Uiso 1 1 calc R . . C26 C 0.2460(4) 0.5775(4) -0.1228(3) 0.0214(11) Uani 1 1 d . . . H26 H 0.3002 0.6421 -0.0965 0.026 Uiso 1 1 calc R . . C27 C 0.2142(4) 0.4972(3) -0.0819(3) 0.0155(10) Uani 1 1 d . . . H27 H 0.2460 0.5081 -0.0273 0.019 Uiso 1 1 calc R . . C28 C -0.0578(4) 0.2497(3) -0.0782(3) 0.0117(9) Uani 1 1 d . . . C29 C -0.1222(4) 0.3144(3) -0.0889(3) 0.0163(10) Uani 1 1 d . . . H29 H -0.0829 0.3814 -0.0961 0.020 Uiso 1 1 calc R . . C30 C -0.2406(4) 0.2821(4) -0.0890(3) 0.0232(11) Uani 1 1 d . . . H30 H -0.2831 0.3260 -0.0981 0.028 Uiso 1 1 calc R . . C31 C -0.2995(4) 0.1860(4) -0.0758(3) 0.0226(11) Uani 1 1 d . . . H31 H -0.3818 0.1647 -0.0752 0.027 Uiso 1 1 calc R . . C32 C -0.2382(4) 0.1206(4) -0.0637(3) 0.0190(10) Uani 1 1 d . . . H32 H -0.2783 0.0549 -0.0542 0.023 Uiso 1 1 calc R . . C33 C -0.1174(4) 0.1523(3) -0.0654(3) 0.0131(9) Uani 1 1 d . . . H33 H -0.0752 0.1076 -0.0578 0.016 Uiso 1 1 calc R . . C34 C 0.1084(4) 0.2667(3) 0.2516(3) 0.0130(9) Uani 1 1 d . . . C35 C -0.0013(4) 0.2824(4) 0.2376(3) 0.0181(10) Uani 1 1 d . . . H35 H -0.0316 0.3284 0.2741 0.022 Uiso 1 1 calc R . . C36 C -0.0573(4) 0.2189(4) 0.1613(3) 0.0178(10) Uani 1 1 d . . . H36 H -0.1311 0.2144 0.1382 0.021 Uiso 1 1 calc R . . C37 C 0.0175(4) 0.1622(3) 0.1252(3) 0.0164(10) Uani 1 1 d . . . H37 H 0.0019 0.1136 0.0738 0.020 Uiso 1 1 calc R . . C38 C 0.1178(4) 0.1914(3) 0.1793(3) 0.0151(10) Uani 1 1 d . . . H38 H 0.1818 0.1659 0.1701 0.018 Uiso 1 1 calc R . . C39 C 0.1262(4) 0.2585(3) 0.4182(3) 0.0119(9) Uani 1 1 d . . . C40 C 0.0420(4) 0.1634(4) 0.3955(3) 0.0167(10) Uani 1 1 d . . . H40 H 0.0242 0.1297 0.3390 0.020 Uiso 1 1 calc R . . C41 C -0.0177(5) 0.1158(4) 0.4554(3) 0.0230(11) Uani 1 1 d . . . H41 H -0.0772 0.0512 0.4395 0.028 Uiso 1 1 calc R . . C42 C 0.0112(5) 0.1640(4) 0.5374(3) 0.0222(11) Uani 1 1 d . . . H42 H -0.0273 0.1315 0.5781 0.027 Uiso 1 1 calc R . . C43 C 0.0948(5) 0.2582(4) 0.5606(3) 0.0209(11) Uani 1 1 d . . . H43 H 0.1122 0.2911 0.6173 0.025 Uiso 1 1 calc R . . C44 C 0.1545(4) 0.3063(4) 0.5026(3) 0.0154(10) Uani 1 1 d . . . H44 H 0.2138 0.3709 0.5194 0.018 Uiso 1 1 calc R . . C45 C 0.1974(4) 0.4508(3) 0.3737(3) 0.0141(10) Uani 1 1 d . . . C46 C 0.2882(4) 0.5370(3) 0.3664(3) 0.0169(10) Uani 1 1 d . . . H46 H 0.3599 0.5290 0.3490 0.020 Uiso 1 1 calc R . . C47 C 0.2765(5) 0.6341(4) 0.3839(3) 0.0211(11) Uani 1 1 d . . . H47 H 0.3390 0.6918 0.3778 0.025 Uiso 1 1 calc R . . C48 C 0.1718(5) 0.6463(4) 0.4105(3) 0.0247(12) Uani 1 1 d . . . H48 H 0.1621 0.7124 0.4216 0.030 Uiso 1 1 calc R . . C49 C 0.0828(5) 0.5625(4) 0.4207(3) 0.0228(11) Uani 1 1 d . . . H49 H 0.0124 0.5712 0.4403 0.027 Uiso 1 1 calc R . . C50 C 0.0949(5) 0.4660(4) 0.4025(3) 0.0208(11) Uani 1 1 d . . . H50 H 0.0324 0.4089 0.4097 0.025 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 Te1 0.01095(17) 0.01800(16) 0.01578(16) 0.00063(12) 0.00111(12) 0.00306(13) Te2 0.01850(18) 0.02050(16) 0.01226(16) 0.00588(12) 0.00285(12) 0.00728(14) Te3 0.02147(19) 0.01758(16) 0.01651(17) 0.00230(12) -0.00084(13) 0.00729(14) Te4 0.02233(19) 0.02129(17) 0.01415(16) 0.00373(12) 0.00032(13) 0.00895(14) Fe1 0.0130(4) 0.0157(3) 0.0148(3) 0.0018(3) 0.0022(3) 0.0058(3) Fe2 0.0099(3) 0.0112(3) 0.0111(3) 0.0029(2) 0.0011(3) 0.0039(3) Fe3 0.0181(4) 0.0211(4) 0.0179(4) 0.0054(3) 0.0009(3) 0.0080(3) Fe4 0.0178(4) 0.0163(3) 0.0139(3) 0.0037(3) 0.0008(3) 0.0060(3) Fe5 0.0103(3) 0.0109(3) 0.0079(3) 0.0033(2) 0.0018(2) 0.0026(3) P1 0.0085(6) 0.0105(5) 0.0093(5) 0.0037(4) 0.0003(4) 0.0032(5) P2 0.0155(7) 0.0132(5) 0.0082(6) 0.0025(4) 0.0018(5) 0.0023(5) O1 0.023(2) 0.040(2) 0.041(3) 0.0065(19) 0.0141(19) 0.0133(19) O2 0.030(2) 0.033(2) 0.033(2) 0.0160(18) -0.0002(18) 0.0107(18) O3 0.020(2) 0.024(2) 0.034(2) 0.0017(16) -0.0031(17) 0.0042(17) O4 0.033(2) 0.0245(18) 0.0199(19) 0.0126(15) 0.0055(16) 0.0156(17) O5 0.022(2) 0.0205(18) 0.0198(19) -0.0006(14) -0.0024(15) 0.0033(16) O6 0.041(3) 0.046(3) 0.037(2) 0.018(2) 0.004(2) 0.026(2) O7 0.024(2) 0.042(2) 0.036(2) 0.0109(19) -0.0022(19) -0.006(2) O8 0.033(2) 0.036(2) 0.032(2) 0.0075(18) 0.0100(19) 0.0139(19) O9 0.036(2) 0.0162(18) 0.038(2) 0.0064(16) -0.0095(19) -0.0048(18) O10 0.032(2) 0.046(2) 0.024(2) 0.0164(18) 0.0085(18) 0.020(2) C1 0.025(3) 0.019(2) 0.023(3) 0.004(2) 0.004(2) 0.009(2) C2 0.009(3) 0.018(2) 0.033(3) -0.001(2) 0.003(2) 0.002(2) C3 0.013(3) 0.025(3) 0.029(3) 0.010(2) 0.008(2) 0.010(2) C4 0.013(3) 0.012(2) 0.020(3) 0.0008(18) 0.0003(19) 0.0044(19) C5 0.016(3) 0.016(2) 0.014(2) 0.0030(18) 0.006(2) 0.008(2) C6 0.026(3) 0.033(3) 0.025(3) 0.007(2) 0.003(2) 0.014(3) C7 0.023(3) 0.035(3) 0.015(3) 0.008(2) -0.001(2) 0.006(3) C8 0.027(3) 0.023(3) 0.021(3) 0.005(2) 0.002(2) 0.014(2) C9 0.028(3) 0.025(3) 0.020(3) 0.009(2) 0.001(2) 0.012(2) C10 0.020(3) 0.023(3) 0.023(3) 0.008(2) 0.003(2) 0.011(2) C11 0.019(3) 0.021(3) 0.038(3) 0.008(2) 0.007(2) 0.001(2) C12 0.022(3) 0.024(3) 0.038(3) 0.014(2) 0.014(3) 0.006(2) C13 0.031(3) 0.026(3) 0.030(3) 0.017(2) 0.009(3) 0.008(2) C14 0.021(3) 0.022(3) 0.030(3) 0.010(2) 0.005(2) 0.001(2) C15 0.016(3) 0.019(2) 0.030(3) 0.011(2) 0.005(2) 0.005(2) C16 0.026(3) 0.027(3) 0.032(3) 0.013(2) 0.011(2) 0.012(2) C17 0.014(2) 0.0075(19) 0.007(2) 0.0032(16) 0.0013(17) 0.0007(18) C18 0.011(2) 0.019(2) 0.007(2) 0.0066(17) 0.0027(17) 0.0028(19) C19 0.014(3) 0.014(2) 0.012(2) 0.0020(17) -0.0029(18) -0.0014(19) C20 0.020(3) 0.010(2) 0.012(2) 0.0033(17) 0.0041(19) 0.0050(19) C21 0.018(3) 0.014(2) 0.012(2) 0.0060(17) 0.0023(19) 0.006(2) C22 0.011(2) 0.013(2) 0.013(2) 0.0041(17) 0.0045(18) 0.0051(18) C23 0.017(3) 0.016(2) 0.012(2) 0.0038(18) 0.0021(19) 0.008(2) C24 0.026(3) 0.032(3) 0.016(3) 0.011(2) 0.006(2) 0.016(2) C25 0.028(3) 0.021(2) 0.026(3) 0.017(2) 0.014(2) 0.008(2) C26 0.020(3) 0.016(2) 0.029(3) 0.010(2) 0.006(2) 0.002(2) C27 0.016(3) 0.019(2) 0.014(2) 0.0064(18) 0.0020(19) 0.007(2) C28 0.012(2) 0.013(2) 0.008(2) -0.0012(16) -0.0001(17) 0.0037(19) C29 0.016(3) 0.013(2) 0.018(2) 0.0028(18) 0.001(2) 0.004(2) C30 0.017(3) 0.024(3) 0.031(3) 0.004(2) -0.003(2) 0.012(2) C31 0.009(3) 0.029(3) 0.029(3) 0.004(2) 0.000(2) 0.006(2) C32 0.014(3) 0.019(2) 0.022(3) 0.007(2) 0.002(2) 0.000(2) C33 0.015(3) 0.014(2) 0.010(2) 0.0006(17) 0.0005(18) 0.0053(19) C34 0.014(2) 0.013(2) 0.012(2) 0.0068(17) 0.0039(18) 0.0019(19) C35 0.021(3) 0.022(2) 0.011(2) 0.0085(19) 0.007(2) 0.003(2) C36 0.013(3) 0.023(2) 0.013(2) 0.0081(19) 0.0013(19) -0.003(2) C37 0.022(3) 0.010(2) 0.013(2) 0.0041(17) -0.001(2) -0.001(2) C38 0.021(3) 0.013(2) 0.010(2) 0.0043(17) -0.0012(19) 0.002(2) C39 0.009(2) 0.016(2) 0.012(2) 0.0044(17) 0.0014(18) 0.0055(19) C40 0.015(3) 0.021(2) 0.012(2) 0.0051(18) -0.0025(19) 0.002(2) C41 0.019(3) 0.025(3) 0.024(3) 0.013(2) 0.003(2) 0.002(2) C42 0.023(3) 0.031(3) 0.022(3) 0.019(2) 0.010(2) 0.013(2) C43 0.033(3) 0.029(3) 0.009(2) 0.0050(19) 0.005(2) 0.020(2) C44 0.017(3) 0.018(2) 0.015(2) 0.0045(18) 0.0029(19) 0.010(2) C45 0.016(3) 0.017(2) 0.007(2) 0.0015(17) 0.0005(18) 0.003(2) C46 0.017(3) 0.017(2) 0.017(2) 0.0046(18) 0.000(2) 0.006(2) C47 0.025(3) 0.015(2) 0.021(3) 0.0048(19) 0.002(2) 0.003(2) C48 0.037(3) 0.023(3) 0.019(3) 0.002(2) -0.001(2) 0.019(3) C49 0.026(3) 0.036(3) 0.013(2) 0.005(2) 0.007(2) 0.020(3) C50 0.027(3) 0.023(3) 0.014(2) 0.0051(19) 0.004(2) 0.009(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Te1 C11 2.162(5) . ? Te1 Fe1 2.5392(7) . ? Te1 Fe2 2.5538(8) . ? Te2 C13 2.168(5) . ? Te2 Fe1 2.5420(8) . ? Te2 Fe2 2.5483(7) . ? Te3 C14 2.173(5) . ? Te3 Fe4 2.5516(8) . ? Te3 Fe3 2.5517(8) . ? Te4 C16 2.164(5) . ? Te4 Fe3 2.5421(7) . ? Te4 Fe4 2.5598(8) . ? Fe1 C2 1.775(6) . ? Fe1 C1 1.779(5) . ? Fe1 C3 1.787(5) . ? Fe1 Fe2 2.6382(9) . ? Fe2 C5 1.768(5) . ? Fe2 C4 1.773(5) . ? Fe2 P1 2.2288(12) . ? Fe3 C8 1.782(5) . ? Fe3 C7 1.787(6) . ? Fe3 C6 1.796(6) . ? Fe3 Fe4 2.6474(10) . ? Fe4 C9 1.772(5) . ? Fe4 C10 1.779(5) . ? Fe4 P2 2.2663(14) . ? Fe5 C35 2.030(4) . ? Fe5 C18 2.036(4) . ? Fe5 C38 2.037(4) . ? Fe5 C20 2.046(4) . ? Fe5 C21 2.048(4) . ? Fe5 C19 2.049(4) . ? Fe5 C34 2.052(4) . ? Fe5 C17 2.054(4) . ? Fe5 C36 2.058(5) . ? Fe5 C37 2.061(4) . ? P1 C17 1.814(4) . ? P1 C28 1.830(5) . ? P1 C22 1.838(4) . ? P2 C34 1.811(5) . ? P2 C39 1.833(4) . ? P2 C45 1.848(5) . ? O1 C1 1.160(6) . ? O2 C2 1.153(6) . ? O3 C3 1.139(6) . ? O4 C4 1.144(6) . ? O5 C5 1.146(6) . ? O6 C6 1.136(6) . ? O7 C7 1.123(6) . ? O8 C8 1.141(6) . ? O9 C9 1.148(6) . ? O10 C10 1.151(6) . ? C11 C12 1.536(7) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.498(8) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.480(7) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.529(7) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.427(6) . ? C17 C21 1.434(6) . ? C18 C19 1.418(6) . ? C18 H18 0.9500 . ? C19 C20 1.406(6) . ? C19 H19 0.9500 . ? C20 C21 1.427(6) . ? C20 H20 0.9500 . ? C21 H21 0.9500 . ? C22 C27 1.390(6) . ? C22 C23 1.397(6) . ? C23 C24 1.385(6) . ? C23 H23 0.9500 . ? C24 C25 1.385(7) . ? C24 H24 0.9500 . ? C25 C26 1.389(7) . ? C25 H25 0.9500 . ? C26 C27 1.402(6) . ? C26 H26 0.9500 . ? C27 H27 0.9500 . ? C28 C33 1.402(6) . ? C28 C29 1.404(6) . ? C29 C30 1.365(7) . ? C29 H29 0.9500 . ? C30 C31 1.387(7) . ? C30 H30 0.9500 . ? C31 C32 1.390(7) . ? C31 H31 0.9500 . ? C32 C33 1.395(6) . ? C32 H32 0.9500 . ? C33 H33 0.9500 . ? C34 C35 1.437(7) . ? C34 C38 1.452(6) . ? C35 C36 1.414(6) . ? C35 H35 0.9500 . ? C36 C37 1.436(7) . ? C36 H36 0.9500 . ? C37 C38 1.406(7) . ? C37 H37 0.9500 . ? C38 H38 0.9500 . ? C39 C40 1.379(6) . ? C39 C44 1.413(6) . ? C40 C41 1.408(6) . ? C40 H40 0.9500 . ? C41 C42 1.379(7) . ? C41 H41 0.9500 . ? C42 C43 1.368(7) . ? C42 H42 0.9500 . ? C43 C44 1.387(6) . ? C43 H43 0.9500 . ? C44 H44 0.9500 . ? C45 C46 1.393(6) . ? C45 C50 1.396(7) . ? C46 C47 1.382(6) . ? C46 H46 0.9500 . ? C47 C48 1.395(7) . ? C47 H47 0.9500 . ? C48 C49 1.374(7) . ? C48 H48 0.9500 . ? C49 C50 1.375(7) . ? C49 H49 0.9500 . ? C50 H50 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C11 Te1 Fe1 109.57(14) . . ? C11 Te1 Fe2 111.42(16) . . ? Fe1 Te1 Fe2 62.40(2) . . ? C13 Te2 Fe1 109.11(15) . . ? C13 Te2 Fe2 113.26(14) . . ? Fe1 Te2 Fe2 62.43(2) . . ? C14 Te3 Fe4 113.82(14) . . ? C14 Te3 Fe3 108.31(15) . . ? Fe4 Te3 Fe3 62.50(2) . . ? C16 Te4 Fe3 107.48(13) . . ? C16 Te4 Fe4 113.17(16) . . ? Fe3 Te4 Fe4 62.52(2) . . ? C2 Fe1 C1 99.9(2) . . ? C2 Fe1 C3 91.3(2) . . ? C1 Fe1 C3 101.5(2) . . ? C2 Fe1 Te1 86.85(16) . . ? C1 Fe1 Te1 104.39(16) . . ? C3 Fe1 Te1 153.97(15) . . ? C2 Fe1 Te2 159.11(16) . . ? C1 Fe1 Te2 100.90(17) . . ? C3 Fe1 Te2 86.12(17) . . ? Te1 Fe1 Te2 86.51(2) . . ? C2 Fe1 Fe2 100.91(15) . . ? C1 Fe1 Fe2 152.36(16) . . ? C3 Fe1 Fe2 95.99(15) . . ? Te1 Fe1 Fe2 59.07(2) . . ? Te2 Fe1 Fe2 58.90(2) . . ? C5 Fe2 C4 93.6(2) . . ? C5 Fe2 P1 96.22(14) . . ? C4 Fe2 P1 100.13(14) . . ? C5 Fe2 Te2 82.35(14) . . ? C4 Fe2 Te2 150.02(14) . . ? P1 Fe2 Te2 109.83(4) . . ? C5 Fe2 Te1 160.45(14) . . ? C4 Fe2 Te1 88.63(15) . . ? P1 Fe2 Te1 102.52(4) . . ? Te2 Fe2 Te1 86.07(2) . . ? C5 Fe2 Fe1 101.93(14) . . ? C4 Fe2 Fe1 93.68(15) . . ? P1 Fe2 Fe1 156.43(4) . . ? Te2 Fe2 Fe1 58.67(2) . . ? Te1 Fe2 Fe1 58.53(2) . . ? C8 Fe3 C7 90.9(2) . . ? C8 Fe3 C6 101.1(2) . . ? C7 Fe3 C6 99.2(3) . . ? C8 Fe3 Te4 161.83(17) . . ? C7 Fe3 Te4 91.32(16) . . ? C6 Fe3 Te4 96.36(16) . . ? C8 Fe3 Te3 84.07(18) . . ? C7 Fe3 Te3 153.48(18) . . ? C6 Fe3 Te3 107.28(19) . . ? Te4 Fe3 Te3 85.94(2) . . ? C8 Fe3 Fe4 102.77(17) . . ? C7 Fe3 Fe4 97.46(18) . . ? C6 Fe3 Fe4 150.53(17) . . ? Te4 Fe3 Fe4 59.07(2) . . ? Te3 Fe3 Fe4 58.75(2) . . ? C9 Fe4 C10 90.9(2) . . ? C9 Fe4 P2 102.40(17) . . ? C10 Fe4 P2 100.67(17) . . ? C9 Fe4 Te3 152.18(17) . . ? C10 Fe4 Te3 86.36(16) . . ? P2 Fe4 Te3 105.32(4) . . ? C9 Fe4 Te4 84.84(16) . . ? C10 Fe4 Te4 153.82(17) . . ? P2 Fe4 Te4 105.48(4) . . ? Te3 Fe4 Te4 85.58(2) . . ? C9 Fe4 Fe3 94.17(17) . . ? C10 Fe4 Fe3 96.32(16) . . ? P2 Fe4 Fe3 155.96(4) . . ? Te3 Fe4 Fe3 58.75(2) . . ? Te4 Fe4 Fe3 58.42(2) . . ? C35 Fe5 C18 162.40(19) . . ? C35 Fe5 C38 68.80(19) . . ? C18 Fe5 C38 109.83(19) . . ? C35 Fe5 C20 105.06(18) . . ? C18 Fe5 C20 68.03(17) . . ? C38 Fe5 C20 153.87(19) . . ? C35 Fe5 C21 117.51(19) . . ? C18 Fe5 C21 68.59(18) . . ? C38 Fe5 C21 164.82(18) . . ? C20 Fe5 C21 40.80(18) . . ? C35 Fe5 C19 123.86(19) . . ? C18 Fe5 C19 40.64(17) . . ? C38 Fe5 C19 120.9(2) . . ? C20 Fe5 C19 40.18(18) . . ? C21 Fe5 C19 68.43(19) . . ? C35 Fe5 C34 41.22(19) . . ? C18 Fe5 C34 126.00(18) . . ? C38 Fe5 C34 41.61(17) . . ? C20 Fe5 C34 117.00(18) . . ? C21 Fe5 C34 151.76(17) . . ? C19 Fe5 C34 105.85(18) . . ? C35 Fe5 C17 153.6(2) . . ? C18 Fe5 C17 40.83(17) . . ? C38 Fe5 C17 128.07(17) . . ? C20 Fe5 C17 68.50(16) . . ? C21 Fe5 C17 40.93(16) . . ? C19 Fe5 C17 68.60(17) . . ? C34 Fe5 C17 164.84(18) . . ? C35 Fe5 C36 40.45(18) . . ? C18 Fe5 C36 156.70(18) . . ? C38 Fe5 C36 68.3(2) . . ? C20 Fe5 C36 124.33(19) . . ? C21 Fe5 C36 106.83(19) . . ? C19 Fe5 C36 160.90(18) . . ? C34 Fe5 C36 69.09(19) . . ? C17 Fe5 C36 120.77(19) . . ? C35 Fe5 C37 68.42(18) . . ? C18 Fe5 C37 122.63(18) . . ? C38 Fe5 C37 40.11(18) . . ? C20 Fe5 C37 163.1(2) . . ? C21 Fe5 C37 127.02(19) . . ? C19 Fe5 C37 156.32(19) . . ? C34 Fe5 C37 69.10(18) . . ? C17 Fe5 C37 109.98(17) . . ? C36 Fe5 C37 40.81(19) . . ? C17 P1 C28 101.5(2) . . ? C17 P1 C22 100.89(19) . . ? C28 P1 C22 102.6(2) . . ? C17 P1 Fe2 119.61(15) . . ? C28 P1 Fe2 117.18(14) . . ? C22 P1 Fe2 112.47(14) . . ? C34 P2 C39 101.6(2) . . ? C34 P2 C45 100.9(2) . . ? C39 P2 C45 100.92(19) . . ? C34 P2 Fe4 118.50(15) . . ? C39 P2 Fe4 111.98(15) . . ? C45 P2 Fe4 119.98(16) . . ? O1 C1 Fe1 178.8(5) . . ? O2 C2 Fe1 179.0(5) . . ? O3 C3 Fe1 178.4(5) . . ? O4 C4 Fe2 175.9(4) . . ? O5 C5 Fe2 178.2(4) . . ? O6 C6 Fe3 177.9(5) . . ? O7 C7 Fe3 174.9(5) . . ? O8 C8 Fe3 176.0(5) . . ? O9 C9 Fe4 173.5(5) . . ? O10 C10 Fe4 175.8(5) . . ? C12 C11 Te1 116.7(3) . . ? C12 C11 H11A 108.1 . . ? Te1 C11 H11A 108.1 . . ? C12 C11 H11B 108.1 . . ? Te1 C11 H11B 108.1 . . ? H11A C11 H11B 107.3 . . ? C13 C12 C11 115.1(4) . . ? C13 C12 H12A 108.5 . . ? C11 C12 H12A 108.5 . . ? C13 C12 H12B 108.5 . . ? C11 C12 H12B 108.5 . . ? H12A C12 H12B 107.5 . . ? C12 C13 Te2 117.1(3) . . ? C12 C13 H13A 108.0 . . ? Te2 C13 H13A 108.0 . . ? C12 C13 H13B 108.0 . . ? Te2 C13 H13B 108.0 . . ? H13A C13 H13B 107.3 . . ? C15 C14 Te3 116.6(3) . . ? C15 C14 H14A 108.1 . . ? Te3 C14 H14A 108.1 . . ? C15 C14 H14B 108.1 . . ? Te3 C14 H14B 108.1 . . ? H14A C14 H14B 107.3 . . ? C14 C15 C16 113.5(4) . . ? C14 C15 H15A 108.9 . . ? C16 C15 H15A 108.9 . . ? C14 C15 H15B 108.9 . . ? C16 C15 H15B 108.9 . . ? H15A C15 H15B 107.7 . . ? C15 C16 Te4 117.9(3) . . ? C15 C16 H16A 107.8 . . ? Te4 C16 H16A 107.8 . . ? C15 C16 H16B 107.8 . . ? Te4 C16 H16B 107.8 . . ? H16A C16 H16B 107.2 . . ? C18 C17 C21 107.1(4) . . ? C18 C17 P1 126.2(3) . . ? C21 C17 P1 125.9(4) . . ? C18 C17 Fe5 68.9(2) . . ? C21 C17 Fe5 69.3(2) . . ? P1 C17 Fe5 134.6(2) . . ? C19 C18 C17 108.7(4) . . ? C19 C18 Fe5 70.2(2) . . ? C17 C18 Fe5 70.3(2) . . ? C19 C18 H18 125.6 . . ? C17 C18 H18 125.6 . . ? Fe5 C18 H18 125.5 . . ? C20 C19 C18 107.9(4) . . ? C20 C19 Fe5 69.8(3) . . ? C18 C19 Fe5 69.2(2) . . ? C20 C19 H19 126.1 . . ? C18 C19 H19 126.1 . . ? Fe5 C19 H19 126.5 . . ? C19 C20 C21 108.8(4) . . ? C19 C20 Fe5 70.0(2) . . ? C21 C20 Fe5 69.7(2) . . ? C19 C20 H20 125.6 . . ? C21 C20 H20 125.6 . . ? Fe5 C20 H20 126.3 . . ? C20 C21 C17 107.5(4) . . ? C20 C21 Fe5 69.5(2) . . ? C17 C21 Fe5 69.8(2) . . ? C20 C21 H21 126.2 . . ? C17 C21 H21 126.2 . . ? Fe5 C21 H21 126.0 . . ? C27 C22 C23 118.3(4) . . ? C27 C22 P1 121.4(3) . . ? C23 C22 P1 120.3(3) . . ? C24 C23 C22 121.5(4) . . ? C24 C23 H23 119.2 . . ? C22 C23 H23 119.2 . . ? C23 C24 C25 119.4(5) . . ? C23 C24 H24 120.3 . . ? C25 C24 H24 120.3 . . ? C24 C25 C26 120.5(4) . . ? C24 C25 H25 119.8 . . ? C26 C25 H25 119.8 . . ? C25 C26 C27 119.5(5) . . ? C25 C26 H26 120.3 . . ? C27 C26 H26 120.3 . . ? C22 C27 C26 120.8(5) . . ? C22 C27 H27 119.6 . . ? C26 C27 H27 119.6 . . ? C33 C28 C29 118.6(4) . . ? C33 C28 P1 119.0(3) . . ? C29 C28 P1 122.1(3) . . ? C30 C29 C28 120.7(4) . . ? C30 C29 H29 119.6 . . ? C28 C29 H29 119.6 . . ? C29 C30 C31 120.6(5) . . ? C29 C30 H30 119.7 . . ? C31 C30 H30 119.7 . . ? C30 C31 C32 120.1(5) . . ? C30 C31 H31 119.9 . . ? C32 C31 H31 119.9 . . ? C31 C32 C33 119.5(4) . . ? C31 C32 H32 120.3 . . ? C33 C32 H32 120.3 . . ? C32 C33 C28 120.4(4) . . ? C32 C33 H33 119.8 . . ? C28 C33 H33 119.8 . . ? C35 C34 C38 105.4(4) . . ? C35 C34 P2 128.3(3) . . ? C38 C34 P2 126.2(4) . . ? C35 C34 Fe5 68.6(2) . . ? C38 C34 Fe5 68.6(2) . . ? P2 C34 Fe5 130.3(2) . . ? C36 C35 C34 109.7(4) . . ? C36 C35 Fe5 70.8(2) . . ? C34 C35 Fe5 70.2(2) . . ? C36 C35 H35 125.2 . . ? C34 C35 H35 125.2 . . ? Fe5 C35 H35 125.4 . . ? C35 C36 C37 107.6(4) . . ? C35 C36 Fe5 68.7(3) . . ? C37 C36 Fe5 69.7(3) . . ? C35 C36 H36 126.2 . . ? C37 C36 H36 126.2 . . ? Fe5 C36 H36 126.9 . . ? C38 C37 C36 108.0(4) . . ? C38 C37 Fe5 69.0(3) . . ? C36 C37 Fe5 69.5(3) . . ? C38 C37 H37 126.0 . . ? C36 C37 H37 126.0 . . ? Fe5 C37 H37 127.1 . . ? C37 C38 C34 109.4(4) . . ? C37 C38 Fe5 70.9(3) . . ? C34 C38 Fe5 69.7(2) . . ? C37 C38 H38 125.3 . . ? C34 C38 H38 125.3 . . ? Fe5 C38 H38 125.7 . . ? C40 C39 C44 119.1(4) . . ? C40 C39 P2 121.8(3) . . ? C44 C39 P2 118.9(3) . . ? C39 C40 C41 120.6(4) . . ? C39 C40 H40 119.7 . . ? C41 C40 H40 119.7 . . ? C42 C41 C40 119.2(5) . . ? C42 C41 H41 120.4 . . ? C40 C41 H41 120.4 . . ? C43 C42 C41 120.7(4) . . ? C43 C42 H42 119.7 . . ? C41 C42 H42 119.7 . . ? C42 C43 C44 120.9(5) . . ? C42 C43 H43 119.5 . . ? C44 C43 H43 119.5 . . ? C43 C44 C39 119.4(4) . . ? C43 C44 H44 120.3 . . ? C39 C44 H44 120.3 . . ? C46 C45 C50 117.7(4) . . ? C46 C45 P2 121.1(3) . . ? C50 C45 P2 121.1(3) . . ? C47 C46 C45 121.5(4) . . ? C47 C46 H46 119.2 . . ? C45 C46 H46 119.2 . . ? C46 C47 C48 119.3(4) . . ? C46 C47 H47 120.3 . . ? C48 C47 H47 120.3 . . ? C49 C48 C47 119.8(4) . . ? C49 C48 H48 120.1 . . ? C47 C48 H48 120.1 . . ? C48 C49 C50 120.5(5) . . ? C48 C49 H49 119.7 . . ? C50 C49 H49 119.7 . . ? C49 C50 C45 121.1(5) . . ? C49 C50 H50 119.4 . . ? C45 C50 H50 119.4 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C11 Te1 Fe1 C2 150.7(2) . . . . ? Fe2 Te1 Fe1 C2 -104.71(16) . . . . ? C11 Te1 Fe1 C1 51.3(2) . . . . ? Fe2 Te1 Fe1 C1 155.84(18) . . . . ? C11 Te1 Fe1 C3 -122.9(4) . . . . ? Fe2 Te1 Fe1 C3 -18.3(4) . . . . ? C11 Te1 Fe1 Te2 -49.09(16) . . . . ? Fe2 Te1 Fe1 Te2 55.48(2) . . . . ? C11 Te1 Fe1 Fe2 -104.56(16) . . . . ? C13 Te2 Fe1 C2 123.0(5) . . . . ? Fe2 Te2 Fe1 C2 16.1(5) . . . . ? C13 Te2 Fe1 C1 -52.7(2) . . . . ? Fe2 Te2 Fe1 C1 -159.63(17) . . . . ? C13 Te2 Fe1 C3 -153.7(2) . . . . ? Fe2 Te2 Fe1 C3 99.39(15) . . . . ? C13 Te2 Fe1 Te1 51.26(15) . . . . ? Fe2 Te2 Fe1 Te1 -55.63(2) . . . . ? C13 Te2 Fe1 Fe2 106.89(15) . . . . ? C13 Te2 Fe2 C5 150.7(2) . . . . ? Fe1 Te2 Fe2 C5 -109.02(15) . . . . ? C13 Te2 Fe2 C4 -125.4(4) . . . . ? Fe1 Te2 Fe2 C4 -25.2(3) . . . . ? C13 Te2 Fe2 P1 56.86(17) . . . . ? Fe1 Te2 Fe2 P1 157.09(5) . . . . ? C13 Te2 Fe2 Te1 -45.04(16) . . . . ? Fe1 Te2 Fe2 Te1 55.19(2) . . . . ? C13 Te2 Fe2 Fe1 -100.23(16) . . . . ? C11 Te1 Fe2 C5 100.0(5) . . . . ? Fe1 Te1 Fe2 C5 -1.6(5) . . . . ? C11 Te1 Fe2 C4 -163.2(2) . . . . ? Fe1 Te1 Fe2 C4 95.16(14) . . . . ? C11 Te1 Fe2 P1 -63.17(15) . . . . ? Fe1 Te1 Fe2 P1 -164.77(4) . . . . ? C11 Te1 Fe2 Te2 46.28(15) . . . . ? Fe1 Te1 Fe2 Te2 -55.31(2) . . . . ? C11 Te1 Fe2 Fe1 101.60(15) . . . . ? C2 Fe1 Fe2 C5 -101.0(2) . . . . ? C1 Fe1 Fe2 C5 120.7(4) . . . . ? C3 Fe1 Fe2 C5 -8.5(2) . . . . ? Te1 Fe1 Fe2 C5 179.45(15) . . . . ? Te2 Fe1 Fe2 C5 73.27(15) . . . . ? C2 Fe1 Fe2 C4 -6.5(2) . . . . ? C1 Fe1 Fe2 C4 -144.8(4) . . . . ? C3 Fe1 Fe2 C4 85.9(2) . . . . ? Te1 Fe1 Fe2 C4 -86.13(15) . . . . ? Te2 Fe1 Fe2 C4 167.69(15) . . . . ? C2 Fe1 Fe2 P1 119.48(19) . . . . ? C1 Fe1 Fe2 P1 -18.8(4) . . . . ? C3 Fe1 Fe2 P1 -148.1(2) . . . . ? Te1 Fe1 Fe2 P1 39.89(11) . . . . ? Te2 Fe1 Fe2 P1 -66.29(11) . . . . ? C2 Fe1 Fe2 Te2 -174.23(16) . . . . ? C1 Fe1 Fe2 Te2 47.5(4) . . . . ? C3 Fe1 Fe2 Te2 -81.79(17) . . . . ? Te1 Fe1 Fe2 Te2 106.18(2) . . . . ? C2 Fe1 Fe2 Te1 79.59(16) . . . . ? C1 Fe1 Fe2 Te1 -58.7(4) . . . . ? C3 Fe1 Fe2 Te1 172.04(17) . . . . ? Te2 Fe1 Fe2 Te1 -106.18(2) . . . . ? C16 Te4 Fe3 C8 108.6(6) . . . . ? Fe4 Te4 Fe3 C8 1.1(5) . . . . ? C16 Te4 Fe3 C7 -154.6(2) . . . . ? Fe4 Te4 Fe3 C7 97.91(18) . . . . ? C16 Te4 Fe3 C6 -55.1(2) . . . . ? Fe4 Te4 Fe3 C6 -162.64(19) . . . . ? C16 Te4 Fe3 Te3 51.84(17) . . . . ? Fe4 Te4 Fe3 Te3 -55.68(2) . . . . ? C16 Te4 Fe3 Fe4 107.52(17) . . . . ? C14 Te3 Fe3 C8 143.3(2) . . . . ? Fe4 Te3 Fe3 C8 -108.84(16) . . . . ? C14 Te3 Fe3 C7 -136.7(4) . . . . ? Fe4 Te3 Fe3 C7 -28.9(4) . . . . ? C14 Te3 Fe3 C6 43.5(2) . . . . ? Fe4 Te3 Fe3 C6 151.37(17) . . . . ? C14 Te3 Fe3 Te4 -51.93(15) . . . . ? Fe4 Te3 Fe3 Te4 55.96(2) . . . . ? C14 Te3 Fe3 Fe4 -107.90(15) . . . . ? C14 Te3 Fe4 C9 113.8(4) . . . . ? Fe3 Te3 Fe4 C9 14.7(3) . . . . ? C14 Te3 Fe4 C10 -161.3(2) . . . . ? Fe3 Te3 Fe4 C10 99.65(17) . . . . ? C14 Te3 Fe4 P2 -61.23(17) . . . . ? Fe3 Te3 Fe4 P2 -160.28(4) . . . . ? C14 Te3 Fe4 Te4 43.63(17) . . . . ? Fe3 Te3 Fe4 Te4 -55.42(2) . . . . ? C14 Te3 Fe4 Fe3 99.05(17) . . . . ? C16 Te4 Fe4 C9 163.5(2) . . . . ? Fe3 Te4 Fe4 C9 -98.13(17) . . . . ? C16 Te4 Fe4 C10 -115.1(4) . . . . ? Fe3 Te4 Fe4 C10 -16.7(4) . . . . ? C16 Te4 Fe4 P2 62.03(15) . . . . ? Fe3 Te4 Fe4 P2 160.41(5) . . . . ? C16 Te4 Fe4 Te3 -42.66(15) . . . . ? Fe3 Te4 Fe4 Te3 55.72(2) . . . . ? C16 Te4 Fe4 Fe3 -98.38(15) . . . . ? C8 Fe3 Fe4 C9 -98.3(2) . . . . ? C7 Fe3 Fe4 C9 -5.7(2) . . . . ? C6 Fe3 Fe4 C9 118.4(4) . . . . ? Te4 Fe3 Fe4 C9 81.33(16) . . . . ? Te3 Fe3 Fe4 C9 -173.18(16) . . . . ? C8 Fe3 Fe4 C10 -7.0(2) . . . . ? C7 Fe3 Fe4 C10 85.6(2) . . . . ? C6 Fe3 Fe4 C10 -150.3(4) . . . . ? Te4 Fe3 Fe4 C10 172.66(17) . . . . ? Te3 Fe3 Fe4 C10 -81.84(17) . . . . ? C8 Fe3 Fe4 P2 127.9(2) . . . . ? C7 Fe3 Fe4 P2 -139.52(19) . . . . ? C6 Fe3 Fe4 P2 -15.4(4) . . . . ? Te4 Fe3 Fe4 P2 -52.47(11) . . . . ? Te3 Fe3 Fe4 P2 53.03(11) . . . . ? C8 Fe3 Fe4 Te3 74.85(17) . . . . ? C7 Fe3 Fe4 Te3 167.45(16) . . . . ? C6 Fe3 Fe4 Te3 -68.4(4) . . . . ? Te4 Fe3 Fe4 Te3 -105.50(2) . . . . ? C8 Fe3 Fe4 Te4 -179.66(17) . . . . ? C7 Fe3 Fe4 Te4 -87.05(16) . . . . ? C6 Fe3 Fe4 Te4 37.1(4) . . . . ? Te3 Fe3 Fe4 Te4 105.50(2) . . . . ? C5 Fe2 P1 C17 135.4(2) . . . . ? C4 Fe2 P1 C17 40.7(2) . . . . ? Te2 Fe2 P1 C17 -140.51(15) . . . . ? Te1 Fe2 P1 C17 -50.19(16) . . . . ? Fe1 Fe2 P1 C17 -84.27(19) . . . . ? C5 Fe2 P1 C28 12.1(2) . . . . ? C4 Fe2 P1 C28 -82.7(2) . . . . ? Te2 Fe2 P1 C28 96.15(16) . . . . ? Te1 Fe2 P1 C28 -173.54(16) . . . . ? Fe1 Fe2 P1 C28 152.39(17) . . . . ? C5 Fe2 P1 C22 -106.5(2) . . . . ? C4 Fe2 P1 C22 158.7(2) . . . . ? Te2 Fe2 P1 C22 -22.45(17) . . . . ? Te1 Fe2 P1 C22 67.86(17) . . . . ? Fe1 Fe2 P1 C22 33.8(2) . . . . ? C9 Fe4 P2 C34 134.2(2) . . . . ? C10 Fe4 P2 C34 41.0(2) . . . . ? Te3 Fe4 P2 C34 -48.17(16) . . . . ? Te4 Fe4 P2 C34 -137.77(16) . . . . ? Fe3 Fe4 P2 C34 -93.26(19) . . . . ? C9 Fe4 P2 C39 -108.0(2) . . . . ? C10 Fe4 P2 C39 158.7(2) . . . . ? Te3 Fe4 P2 C39 69.63(16) . . . . ? Te4 Fe4 P2 C39 -19.97(16) . . . . ? Fe3 Fe4 P2 C39 24.5(2) . . . . ? C9 Fe4 P2 C45 10.0(2) . . . . ? C10 Fe4 P2 C45 -83.3(2) . . . . ? Te3 Fe4 P2 C45 -172.42(16) . . . . ? Te4 Fe4 P2 C45 97.98(16) . . . . ? Fe3 Fe4 P2 C45 142.49(18) . . . . ? C2 Fe1 C1 O1 126(23) . . . . ? C3 Fe1 C1 O1 33(23) . . . . ? Te1 Fe1 C1 O1 -144(23) . . . . ? Te2 Fe1 C1 O1 -55(23) . . . . ? Fe2 Fe1 C1 O1 -95(23) . . . . ? C1 Fe1 C2 O2 164(30) . . . . ? C3 Fe1 C2 O2 -94(30) . . . . ? Te1 Fe1 C2 O2 60(30) . . . . ? Te2 Fe1 C2 O2 -11(30) . . . . ? Fe2 Fe1 C2 O2 3(30) . . . . ? C2 Fe1 C3 O3 -16(17) . . . . ? C1 Fe1 C3 O3 84(17) . . . . ? Te1 Fe1 C3 O3 -102(17) . . . . ? Te2 Fe1 C3 O3 -176(100) . . . . ? Fe2 Fe1 C3 O3 -118(17) . . . . ? C5 Fe2 C4 O4 38(6) . . . . ? P1 Fe2 C4 O4 135(6) . . . . ? Te2 Fe2 C4 O4 -43(6) . . . . ? Te1 Fe2 C4 O4 -123(6) . . . . ? Fe1 Fe2 C4 O4 -64(6) . . . . ? C4 Fe2 C5 O5 -158(14) . . . . ? P1 Fe2 C5 O5 101(14) . . . . ? Te2 Fe2 C5 O5 -8(14) . . . . ? Te1 Fe2 C5 O5 -63(14) . . . . ? Fe1 Fe2 C5 O5 -64(14) . . . . ? C8 Fe3 C6 O6 127(14) . . . . ? C7 Fe3 C6 O6 35(14) . . . . ? Te4 Fe3 C6 O6 -58(14) . . . . ? Te3 Fe3 C6 O6 -145(14) . . . . ? Fe4 Fe3 C6 O6 -89(14) . . . . ? C8 Fe3 C7 O7 7(6) . . . . ? C6 Fe3 C7 O7 108(6) . . . . ? Te4 Fe3 C7 O7 -155(6) . . . . ? Te3 Fe3 C7 O7 -71(6) . . . . ? Fe4 Fe3 C7 O7 -96(6) . . . . ? C7 Fe3 C8 O8 5(7) . . . . ? C6 Fe3 C8 O8 -94(7) . . . . ? Te4 Fe3 C8 O8 102(7) . . . . ? Te3 Fe3 C8 O8 159(7) . . . . ? Fe4 Fe3 C8 O8 103(7) . . . . ? C10 Fe4 C9 O9 -69(4) . . . . ? P2 Fe4 C9 O9 -170(4) . . . . ? Te3 Fe4 C9 O9 15(4) . . . . ? Te4 Fe4 C9 O9 85(4) . . . . ? Fe3 Fe4 C9 O9 28(4) . . . . ? C9 Fe4 C10 O10 64(6) . . . . ? P2 Fe4 C10 O10 166(6) . . . . ? Te3 Fe4 C10 O10 -89(6) . . . . ? Te4 Fe4 C10 O10 -16(6) . . . . ? Fe3 Fe4 C10 O10 -31(6) . . . . ? Fe1 Te1 C11 C12 1.8(4) . . . . ? Fe2 Te1 C11 C12 -65.3(4) . . . . ? Te1 C11 C12 C13 70.7(5) . . . . ? C11 C12 C13 Te2 -67.8(5) . . . . ? Fe1 Te2 C13 C12 -6.2(4) . . . . ? Fe2 Te2 C13 C12 61.2(4) . . . . ? Fe4 Te3 C14 C15 -64.1(4) . . . . ? Fe3 Te3 C14 C15 3.2(4) . . . . ? Te3 C14 C15 C16 70.6(5) . . . . ? C14 C15 C16 Te4 -70.3(5) . . . . ? Fe3 Te4 C16 C15 -5.2(4) . . . . ? Fe4 Te4 C16 C15 61.7(4) . . . . ? C28 P1 C17 C18 156.7(4) . . . . ? C22 P1 C17 C18 -97.8(4) . . . . ? Fe2 P1 C17 C18 26.1(4) . . . . ? C28 P1 C17 C21 -34.5(4) . . . . ? C22 P1 C17 C21 70.9(4) . . . . ? Fe2 P1 C17 C21 -165.2(3) . . . . ? C28 P1 C17 Fe5 61.3(4) . . . . ? C22 P1 C17 Fe5 166.7(3) . . . . ? Fe2 P1 C17 Fe5 -69.4(4) . . . . ? C35 Fe5 C17 C18 161.3(4) . . . . ? C38 Fe5 C17 C18 -75.7(3) . . . . ? C20 Fe5 C17 C18 80.8(3) . . . . ? C21 Fe5 C17 C18 118.9(4) . . . . ? C19 Fe5 C17 C18 37.5(3) . . . . ? C34 Fe5 C17 C18 -33.5(7) . . . . ? C36 Fe5 C17 C18 -161.1(3) . . . . ? C37 Fe5 C17 C18 -117.2(3) . . . . ? C35 Fe5 C17 C21 42.5(5) . . . . ? C18 Fe5 C17 C21 -118.9(4) . . . . ? C38 Fe5 C17 C21 165.5(3) . . . . ? C20 Fe5 C17 C21 -38.0(3) . . . . ? C19 Fe5 C17 C21 -81.3(3) . . . . ? C34 Fe5 C17 C21 -152.4(6) . . . . ? C36 Fe5 C17 C21 80.1(3) . . . . ? C37 Fe5 C17 C21 124.0(3) . . . . ? C35 Fe5 C17 P1 -78.0(5) . . . . ? C18 Fe5 C17 P1 120.6(4) . . . . ? C38 Fe5 C17 P1 44.9(4) . . . . ? C20 Fe5 C17 P1 -158.5(4) . . . . ? C21 Fe5 C17 P1 -120.5(5) . . . . ? C19 Fe5 C17 P1 158.1(4) . . . . ? C34 Fe5 C17 P1 87.1(7) . . . . ? C36 Fe5 C17 P1 -40.4(4) . . . . ? C37 Fe5 C17 P1 3.4(4) . . . . ? C21 C17 C18 C19 -0.9(5) . . . . ? P1 C17 C18 C19 169.6(3) . . . . ? Fe5 C17 C18 C19 -59.9(3) . . . . ? C21 C17 C18 Fe5 59.0(3) . . . . ? P1 C17 C18 Fe5 -130.5(3) . . . . ? C35 Fe5 C18 C19 -32.5(7) . . . . ? C38 Fe5 C18 C19 -114.7(3) . . . . ? C20 Fe5 C18 C19 37.3(3) . . . . ? C21 Fe5 C18 C19 81.4(3) . . . . ? C34 Fe5 C18 C19 -70.8(3) . . . . ? C17 Fe5 C18 C19 119.5(4) . . . . ? C36 Fe5 C18 C19 164.3(4) . . . . ? C37 Fe5 C18 C19 -157.5(3) . . . . ? C35 Fe5 C18 C17 -151.9(6) . . . . ? C38 Fe5 C18 C17 125.8(3) . . . . ? C20 Fe5 C18 C17 -82.1(3) . . . . ? C21 Fe5 C18 C17 -38.0(2) . . . . ? C19 Fe5 C18 C17 -119.5(4) . . . . ? C34 Fe5 C18 C17 169.7(2) . . . . ? C36 Fe5 C18 C17 44.8(6) . . . . ? C37 Fe5 C18 C17 83.1(3) . . . . ? C17 C18 C19 C20 0.6(5) . . . . ? Fe5 C18 C19 C20 -59.3(3) . . . . ? C17 C18 C19 Fe5 59.9(3) . . . . ? C35 Fe5 C19 C20 -72.0(3) . . . . ? C18 Fe5 C19 C20 119.3(4) . . . . ? C38 Fe5 C19 C20 -155.9(3) . . . . ? C21 Fe5 C19 C20 37.5(3) . . . . ? C34 Fe5 C19 C20 -113.3(3) . . . . ? C17 Fe5 C19 C20 81.6(3) . . . . ? C36 Fe5 C19 C20 -41.6(7) . . . . ? C37 Fe5 C19 C20 172.8(4) . . . . ? C35 Fe5 C19 C18 168.7(3) . . . . ? C38 Fe5 C19 C18 84.8(3) . . . . ? C20 Fe5 C19 C18 -119.3(4) . . . . ? C21 Fe5 C19 C18 -81.8(3) . . . . ? C34 Fe5 C19 C18 127.4(3) . . . . ? C17 Fe5 C19 C18 -37.7(3) . . . . ? C36 Fe5 C19 C18 -160.9(5) . . . . ? C37 Fe5 C19 C18 53.4(5) . . . . ? C18 C19 C20 C21 -0.1(5) . . . . ? Fe5 C19 C20 C21 -59.1(3) . . . . ? C18 C19 C20 Fe5 58.9(3) . . . . ? C35 Fe5 C20 C19 125.1(3) . . . . ? C18 Fe5 C20 C19 -37.8(3) . . . . ? C38 Fe5 C20 C19 52.7(5) . . . . ? C21 Fe5 C20 C19 -120.0(4) . . . . ? C34 Fe5 C20 C19 82.6(3) . . . . ? C17 Fe5 C20 C19 -81.9(3) . . . . ? C36 Fe5 C20 C19 164.8(3) . . . . ? C37 Fe5 C20 C19 -170.0(5) . . . . ? C35 Fe5 C20 C21 -114.9(3) . . . . ? C18 Fe5 C20 C21 82.2(3) . . . . ? C38 Fe5 C20 C21 172.7(4) . . . . ? C19 Fe5 C20 C21 120.0(4) . . . . ? C34 Fe5 C20 C21 -157.4(3) . . . . ? C17 Fe5 C20 C21 38.1(3) . . . . ? C36 Fe5 C20 C21 -75.2(3) . . . . ? C37 Fe5 C20 C21 -50.0(7) . . . . ? C19 C20 C21 C17 -0.4(5) . . . . ? Fe5 C20 C21 C17 -59.7(3) . . . . ? C19 C20 C21 Fe5 59.3(3) . . . . ? C18 C17 C21 C20 0.8(5) . . . . ? P1 C17 C21 C20 -169.7(3) . . . . ? Fe5 C17 C21 C20 59.5(3) . . . . ? C18 C17 C21 Fe5 -58.8(3) . . . . ? P1 C17 C21 Fe5 130.8(3) . . . . ? C35 Fe5 C21 C20 81.1(3) . . . . ? C18 Fe5 C21 C20 -80.7(3) . . . . ? C38 Fe5 C21 C20 -167.7(7) . . . . ? C19 Fe5 C21 C20 -36.9(3) . . . . ? C34 Fe5 C21 C20 46.4(5) . . . . ? C17 Fe5 C21 C20 -118.7(4) . . . . ? C36 Fe5 C21 C20 123.5(3) . . . . ? C37 Fe5 C21 C20 163.8(3) . . . . ? C35 Fe5 C21 C17 -160.2(3) . . . . ? C18 Fe5 C21 C17 38.0(3) . . . . ? C38 Fe5 C21 C17 -49.0(8) . . . . ? C20 Fe5 C21 C17 118.7(4) . . . . ? C19 Fe5 C21 C17 81.8(3) . . . . ? C34 Fe5 C21 C17 165.1(3) . . . . ? C36 Fe5 C21 C17 -117.8(3) . . . . ? C37 Fe5 C21 C17 -77.5(3) . . . . ? C17 P1 C22 C27 23.8(4) . . . . ? C28 P1 C22 C27 128.3(4) . . . . ? Fe2 P1 C22 C27 -104.8(3) . . . . ? C17 P1 C22 C23 -159.2(4) . . . . ? C28 P1 C22 C23 -54.7(4) . . . . ? Fe2 P1 C22 C23 72.2(4) . . . . ? C27 C22 C23 C24 0.9(7) . . . . ? P1 C22 C23 C24 -176.2(3) . . . . ? C22 C23 C24 C25 -0.4(7) . . . . ? C23 C24 C25 C26 0.3(7) . . . . ? C24 C25 C26 C27 -0.7(7) . . . . ? C23 C22 C27 C26 -1.3(7) . . . . ? P1 C22 C27 C26 175.8(4) . . . . ? C25 C26 C27 C22 1.2(7) . . . . ? C17 P1 C28 C33 -91.9(4) . . . . ? C22 P1 C28 C33 164.0(3) . . . . ? Fe2 P1 C28 C33 40.3(4) . . . . ? C17 P1 C28 C29 82.0(4) . . . . ? C22 P1 C28 C29 -22.1(4) . . . . ? Fe2 P1 C28 C29 -145.8(3) . . . . ? C33 C28 C29 C30 -1.7(7) . . . . ? P1 C28 C29 C30 -175.6(4) . . . . ? C28 C29 C30 C31 2.1(8) . . . . ? C29 C30 C31 C32 -1.0(8) . . . . ? C30 C31 C32 C33 -0.5(7) . . . . ? C31 C32 C33 C28 0.8(7) . . . . ? C29 C28 C33 C32 0.2(6) . . . . ? P1 C28 C33 C32 174.3(3) . . . . ? C39 P2 C34 C35 66.5(4) . . . . ? C45 P2 C34 C35 -37.2(4) . . . . ? Fe4 P2 C34 C35 -170.4(3) . . . . ? C39 P2 C34 C38 -108.4(4) . . . . ? C45 P2 C34 C38 147.9(4) . . . . ? Fe4 P2 C34 C38 14.7(4) . . . . ? C39 P2 C34 Fe5 159.9(3) . . . . ? C45 P2 C34 Fe5 56.2(3) . . . . ? Fe4 P2 C34 Fe5 -77.0(3) . . . . ? C18 Fe5 C34 C35 163.5(3) . . . . ? C38 Fe5 C34 C35 -117.3(4) . . . . ? C20 Fe5 C34 C35 82.0(3) . . . . ? C21 Fe5 C34 C35 49.9(5) . . . . ? C19 Fe5 C34 C35 123.7(3) . . . . ? C17 Fe5 C34 C35 -170.1(6) . . . . ? C36 Fe5 C34 C35 -36.9(3) . . . . ? C37 Fe5 C34 C35 -80.7(3) . . . . ? C35 Fe5 C34 C38 117.3(4) . . . . ? C18 Fe5 C34 C38 -79.2(3) . . . . ? C20 Fe5 C34 C38 -160.7(3) . . . . ? C21 Fe5 C34 C38 167.2(4) . . . . ? C19 Fe5 C34 C38 -119.0(3) . . . . ? C17 Fe5 C34 C38 -52.7(7) . . . . ? C36 Fe5 C34 C38 80.4(3) . . . . ? C37 Fe5 C34 C38 36.6(3) . . . . ? C35 Fe5 C34 P2 -122.7(4) . . . . ? C18 Fe5 C34 P2 40.8(4) . . . . ? C38 Fe5 C34 P2 120.0(4) . . . . ? C20 Fe5 C34 P2 -40.7(4) . . . . ? C21 Fe5 C34 P2 -72.8(5) . . . . ? C19 Fe5 C34 P2 1.0(4) . . . . ? C17 Fe5 C34 P2 67.3(8) . . . . ? C36 Fe5 C34 P2 -159.6(4) . . . . ? C37 Fe5 C34 P2 156.6(4) . . . . ? C38 C34 C35 C36 0.9(5) . . . . ? P2 C34 C35 C36 -174.8(3) . . . . ? Fe5 C34 C35 C36 60.0(3) . . . . ? C38 C34 C35 Fe5 -59.1(3) . . . . ? P2 C34 C35 Fe5 125.2(4) . . . . ? C18 Fe5 C35 C36 -169.9(5) . . . . ? C38 Fe5 C35 C36 -81.0(3) . . . . ? C20 Fe5 C35 C36 125.8(3) . . . . ? C21 Fe5 C35 C36 83.8(3) . . . . ? C19 Fe5 C35 C36 165.2(3) . . . . ? C34 Fe5 C35 C36 -120.3(4) . . . . ? C17 Fe5 C35 C36 53.9(5) . . . . ? C37 Fe5 C35 C36 -37.8(3) . . . . ? C18 Fe5 C35 C34 -49.6(7) . . . . ? C38 Fe5 C35 C34 39.3(3) . . . . ? C20 Fe5 C35 C34 -114.0(3) . . . . ? C21 Fe5 C35 C34 -155.9(3) . . . . ? C19 Fe5 C35 C34 -74.5(3) . . . . ? C17 Fe5 C35 C34 174.2(3) . . . . ? C36 Fe5 C35 C34 120.3(4) . . . . ? C37 Fe5 C35 C34 82.5(3) . . . . ? C34 C35 C36 C37 -0.6(5) . . . . ? Fe5 C35 C36 C37 59.1(3) . . . . ? C34 C35 C36 Fe5 -59.6(3) . . . . ? C18 Fe5 C36 C35 172.3(4) . . . . ? C38 Fe5 C36 C35 82.4(3) . . . . ? C20 Fe5 C36 C35 -71.6(3) . . . . ? C21 Fe5 C36 C35 -112.9(3) . . . . ? C19 Fe5 C36 C35 -40.3(7) . . . . ? C34 Fe5 C36 C35 37.5(3) . . . . ? C17 Fe5 C36 C35 -155.3(3) . . . . ? C37 Fe5 C36 C35 119.4(4) . . . . ? C35 Fe5 C36 C37 -119.4(4) . . . . ? C18 Fe5 C36 C37 52.9(6) . . . . ? C38 Fe5 C36 C37 -37.0(3) . . . . ? C20 Fe5 C36 C37 169.0(3) . . . . ? C21 Fe5 C36 C37 127.7(3) . . . . ? C19 Fe5 C36 C37 -159.7(5) . . . . ? C34 Fe5 C36 C37 -81.8(3) . . . . ? C17 Fe5 C36 C37 85.3(3) . . . . ? C35 C36 C37 C38 0.0(5) . . . . ? Fe5 C36 C37 C38 58.4(3) . . . . ? C35 C36 C37 Fe5 -58.4(3) . . . . ? C35 Fe5 C37 C38 -82.3(3) . . . . ? C18 Fe5 C37 C38 82.3(3) . . . . ? C20 Fe5 C37 C38 -152.4(5) . . . . ? C21 Fe5 C37 C38 168.8(3) . . . . ? C19 Fe5 C37 C38 43.9(5) . . . . ? C34 Fe5 C37 C38 -37.9(3) . . . . ? C17 Fe5 C37 C38 125.9(3) . . . . ? C36 Fe5 C37 C38 -119.7(4) . . . . ? C35 Fe5 C37 C36 37.4(3) . . . . ? C18 Fe5 C37 C36 -158.0(3) . . . . ? C38 Fe5 C37 C36 119.7(4) . . . . ? C20 Fe5 C37 C36 -32.6(7) . . . . ? C21 Fe5 C37 C36 -71.4(3) . . . . ? C19 Fe5 C37 C36 163.6(4) . . . . ? C34 Fe5 C37 C36 81.8(3) . . . . ? C17 Fe5 C37 C36 -114.3(3) . . . . ? C36 C37 C38 C34 0.6(5) . . . . ? Fe5 C37 C38 C34 59.3(3) . . . . ? C36 C37 C38 Fe5 -58.7(3) . . . . ? C35 C34 C38 C37 -0.9(5) . . . . ? P2 C34 C38 C37 174.9(3) . . . . ? Fe5 C34 C38 C37 -60.0(3) . . . . ? C35 C34 C38 Fe5 59.1(3) . . . . ? P2 C34 C38 Fe5 -125.1(3) . . . . ? C35 Fe5 C38 C37 81.3(3) . . . . ? C18 Fe5 C38 C37 -117.5(3) . . . . ? C20 Fe5 C38 C37 162.2(4) . . . . ? C21 Fe5 C38 C37 -36.3(8) . . . . ? C19 Fe5 C38 C37 -161.1(3) . . . . ? C34 Fe5 C38 C37 120.2(4) . . . . ? C17 Fe5 C38 C37 -75.2(3) . . . . ? C36 Fe5 C38 C37 37.6(3) . . . . ? C35 Fe5 C38 C34 -38.9(3) . . . . ? C18 Fe5 C38 C34 122.3(3) . . . . ? C20 Fe5 C38 C34 42.0(5) . . . . ? C21 Fe5 C38 C34 -156.4(6) . . . . ? C19 Fe5 C38 C34 78.8(3) . . . . ? C17 Fe5 C38 C34 164.7(3) . . . . ? C36 Fe5 C38 C34 -82.5(3) . . . . ? C37 Fe5 C38 C34 -120.2(4) . . . . ? C34 P2 C39 C40 28.1(4) . . . . ? C45 P2 C39 C40 131.8(4) . . . . ? Fe4 P2 C39 C40 -99.4(4) . . . . ? C34 P2 C39 C44 -156.4(4) . . . . ? C45 P2 C39 C44 -52.7(4) . . . . ? Fe4 P2 C39 C44 76.1(4) . . . . ? C44 C39 C40 C41 1.9(7) . . . . ? P2 C39 C40 C41 177.4(4) . . . . ? C39 C40 C41 C42 -1.8(7) . . . . ? C40 C41 C42 C43 1.6(8) . . . . ? C41 C42 C43 C44 -1.6(8) . . . . ? C42 C43 C44 C39 1.7(7) . . . . ? C40 C39 C44 C43 -1.8(7) . . . . ? P2 C39 C44 C43 -177.4(3) . . . . ? C34 P2 C45 C46 -110.0(4) . . . . ? C39 P2 C45 C46 145.8(4) . . . . ? Fe4 P2 C45 C46 22.3(4) . . . . ? C34 P2 C45 C50 67.4(4) . . . . ? C39 P2 C45 C50 -36.8(4) . . . . ? Fe4 P2 C45 C50 -160.3(3) . . . . ? C50 C45 C46 C47 -2.5(7) . . . . ? P2 C45 C46 C47 175.0(4) . . . . ? C45 C46 C47 C48 0.9(8) . . . . ? C46 C47 C48 C49 1.3(8) . . . . ? C47 C48 C49 C50 -1.9(8) . . . . ? C48 C49 C50 C45 0.2(8) . . . . ? C46 C45 C50 C49 1.9(7) . . . . ? P2 C45 C50 C49 -175.6(4) . . . . ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 27.88 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 1.630 _refine_diff_density_min -1.378 _refine_diff_density_rms 0.164