Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2002 data_cesar10 _database_code_CSD 185296 _journal_coden_Cambridge 182 loop_ _publ_author_name 'Julian Priego' 'Olga García Mancheno' 'Silvia Cabrera' 'Ramón Gomez Arrayas' 'Tomás Llamas' 'Juan Carlos Carretero' _publ_contact_author_name 'Prof Juan Carlos Carretero' _publ_contact_author_address ; Departamento de Química Orgánica Universidad Autónoma de Madrid Facultad de Ciencias. Cantoblanco Madrid 28049 SPAIN ; _publ_contact_author_email JUANCARLOS.CARRETERO@UAM.ES _audit_creation_method SHELXL-97 _chemical_name_systematic ; (R*Fc)-1-(tert-Butylsulfenyl)-2-(diphenylphosphino)ferrocenepalladium(II) chloride ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H27 Cl2 Fe P Pd S' _chemical_formula_weight 635.66 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pd' 'Pd' -0.9988 1.0072 '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 9.7541(5) _cell_length_b 15.9433(8) _cell_length_c 16.9386(8) _cell_angle_alpha 90.00 _cell_angle_beta 94.8180(10) _cell_angle_gamma 90.00 _cell_volume 2624.9(2) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prismatic _exptl_crystal_colour red _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.609 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1280 _exptl_absorpt_coefficient_mu 1.595 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17617 _diffrn_reflns_av_R_equivalents 0.0810 _diffrn_reflns_av_sigmaI/netI 0.0743 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 3.52 _diffrn_reflns_theta_max 31.25 _reflns_number_total 7447 _reflns_number_gt 5438 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0440P)^2^+1.3308P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0000(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 7447 _refine_ls_number_parameters 293 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0805 _refine_ls_R_factor_gt 0.0515 _refine_ls_wR_factor_ref 0.1180 _refine_ls_wR_factor_gt 0.1076 _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_restrained_S_all 1.067 _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 Pd1 Pd 0.22424(3) 0.625074(17) 0.238852(15) 0.03800(10) Uani 1 1 d . . . S1 S 0.26742(8) 0.49630(6) 0.29884(5) 0.03534(18) Uani 1 1 d . . . P1 P 0.44652(9) 0.66082(6) 0.26094(5) 0.03577(19) Uani 1 1 d . . . Cl1 Cl -0.00580(10) 0.58515(10) 0.20903(9) 0.0773(4) Uani 1 1 d . . . Cl2 Cl 0.18224(12) 0.75711(7) 0.18736(6) 0.0604(3) Uani 1 1 d . . . Fe1 Fe 0.56228(5) 0.46273(3) 0.22819(3) 0.04180(14) Uani 1 1 d . . . C1 C 0.4820(4) 0.7372(2) 0.3393(2) 0.0412(8) Uani 1 1 d . . . C2 C 0.5399(6) 0.7134(3) 0.4133(2) 0.0649(12) Uani 1 1 d . . . H2 H 0.5657 0.6579 0.4226 0.078 Uiso 1 1 calc R . . C3 C 0.5596(7) 0.7723(4) 0.4736(3) 0.0789(16) Uani 1 1 d . . . H3 H 0.6001 0.7559 0.5229 0.095 Uiso 1 1 calc R . . C4 C 0.5208(6) 0.8528(4) 0.4618(3) 0.0736(14) Uani 1 1 d . . . H4 H 0.5325 0.8913 0.5030 0.088 Uiso 1 1 calc R . . C5 C 0.4638(5) 0.8778(3) 0.3885(3) 0.0670(13) Uani 1 1 d . . . H5 H 0.4382 0.9334 0.3798 0.080 Uiso 1 1 calc R . . C6 C 0.4447(5) 0.8205(3) 0.3282(3) 0.0555(10) Uani 1 1 d . . . H6 H 0.4060 0.8379 0.2788 0.067 Uiso 1 1 calc R . . C7 C 0.5331(4) 0.6973(2) 0.1770(2) 0.0434(8) Uani 1 1 d . . . C8 C 0.6731(5) 0.7150(3) 0.1870(3) 0.0566(10) Uani 1 1 d . . . H8 H 0.7179 0.7163 0.2376 0.068 Uiso 1 1 calc R . . C9 C 0.7462(6) 0.7308(3) 0.1218(4) 0.0730(14) Uani 1 1 d . . . H9 H 0.8403 0.7412 0.1285 0.088 Uiso 1 1 calc R . . C10 C 0.6795(7) 0.7308(3) 0.0479(4) 0.0820(17) Uani 1 1 d . . . H10 H 0.7286 0.7413 0.0042 0.098 Uiso 1 1 calc R . . C11 C 0.5417(7) 0.7158(3) 0.0369(3) 0.0764(15) Uani 1 1 d . . . H11 H 0.4973 0.7171 -0.0138 0.092 Uiso 1 1 calc R . . C12 C 0.4676(5) 0.6984(3) 0.1016(2) 0.0583(11) Uani 1 1 d . . . H12 H 0.3737 0.6876 0.0941 0.070 Uiso 1 1 calc R . . C13 C 0.5306(3) 0.5661(2) 0.29458(19) 0.0360(7) Uani 1 1 d . . . C14 C 0.6708(4) 0.5405(2) 0.3063(2) 0.0445(8) Uani 1 1 d . . . H14 H 0.7468 0.5730 0.2965 0.053 Uiso 1 1 calc R . . C15 C 0.6750(4) 0.4573(2) 0.3354(2) 0.0467(9) Uani 1 1 d . . . H15 H 0.7543 0.4262 0.3483 0.056 Uiso 1 1 calc R . . C16 C 0.5373(4) 0.4289(2) 0.3415(2) 0.0409(8) Uani 1 1 d . . . H16 H 0.5107 0.3764 0.3586 0.049 Uiso 1 1 calc R . . C17 C 0.4483(3) 0.4969(2) 0.31634(19) 0.0347(7) Uani 1 1 d . . . C18 C 0.4881(8) 0.4751(4) 0.1129(3) 0.088(2) Uani 1 1 d . . . H18 H 0.4341 0.5193 0.0923 0.106 Uiso 1 1 calc R . . C19 C 0.6331(9) 0.4709(5) 0.1193(3) 0.104(3) Uani 1 1 d . . . H19 H 0.6934 0.5118 0.1040 0.125 Uiso 1 1 calc R . . C20 C 0.6682(6) 0.3932(5) 0.1531(4) 0.0909(19) Uani 1 1 d . . . H20 H 0.7573 0.3729 0.1635 0.109 Uiso 1 1 calc R . . C21 C 0.5514(7) 0.3518(4) 0.1685(3) 0.0760(15) Uani 1 1 d . . . H21 H 0.5468 0.2993 0.1921 0.091 Uiso 1 1 calc R . . C22 C 0.4424(5) 0.4013(4) 0.1430(3) 0.0751(15) Uani 1 1 d . . . H22 H 0.3504 0.3870 0.1457 0.090 Uiso 1 1 calc R . . C23 C 0.1992(4) 0.5017(3) 0.3995(2) 0.0491(9) Uani 1 1 d . . . C24 C 0.2054(8) 0.5895(4) 0.4309(3) 0.099(2) Uani 1 1 d . . . H24A H 0.1695 0.5907 0.4820 0.148 Uiso 1 1 calc R . . H24B H 0.1514 0.6256 0.3952 0.148 Uiso 1 1 calc R . . H24C H 0.2991 0.6084 0.4357 0.148 Uiso 1 1 calc R . . C25 C 0.0530(5) 0.4661(5) 0.3845(3) 0.105(2) Uani 1 1 d . . . H25A H 0.0115 0.4622 0.4338 0.157 Uiso 1 1 calc R . . H25B H 0.0571 0.4114 0.3612 0.157 Uiso 1 1 calc R . . H25C H -0.0011 0.5025 0.3491 0.157 Uiso 1 1 calc R . . C26 C 0.2800(6) 0.4421(4) 0.4542(3) 0.0797(16) Uani 1 1 d . . . H26A H 0.3699 0.4648 0.4681 0.120 Uiso 1 1 calc R . . H26B H 0.2885 0.3891 0.4280 0.120 Uiso 1 1 calc R . . H26C H 0.2332 0.4342 0.5012 0.120 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 Pd1 0.03191(14) 0.04291(16) 0.03851(15) 0.00017(11) -0.00104(10) 0.00712(11) S1 0.0282(4) 0.0397(4) 0.0382(4) -0.0011(3) 0.0034(3) -0.0011(3) P1 0.0349(4) 0.0350(5) 0.0367(4) 0.0033(3) -0.0006(3) 0.0015(4) Cl1 0.0331(5) 0.0906(9) 0.1055(9) 0.0070(8) -0.0100(5) 0.0012(5) Cl2 0.0615(6) 0.0526(6) 0.0646(6) 0.0088(5) -0.0100(5) 0.0172(5) Fe1 0.0326(2) 0.0436(3) 0.0497(3) -0.0024(2) 0.0066(2) 0.0038(2) C1 0.0406(17) 0.040(2) 0.0426(18) -0.0017(15) 0.0006(15) -0.0020(15) C2 0.091(3) 0.052(3) 0.049(2) 0.0023(19) -0.014(2) 0.002(2) C3 0.114(4) 0.076(4) 0.044(2) -0.003(2) -0.016(3) -0.016(3) C4 0.078(3) 0.074(4) 0.069(3) -0.028(3) 0.008(3) -0.015(3) C5 0.067(3) 0.049(3) 0.084(3) -0.017(2) -0.002(3) 0.002(2) C6 0.060(2) 0.046(2) 0.059(2) -0.0026(19) -0.006(2) 0.0064(19) C7 0.051(2) 0.0363(19) 0.0438(18) 0.0054(15) 0.0072(16) 0.0013(16) C8 0.055(2) 0.046(2) 0.070(3) 0.006(2) 0.009(2) -0.0072(19) C9 0.064(3) 0.051(3) 0.109(4) 0.022(3) 0.036(3) -0.003(2) C10 0.111(5) 0.059(3) 0.083(4) 0.023(3) 0.052(4) 0.007(3) C11 0.107(5) 0.077(3) 0.048(2) 0.008(2) 0.022(3) 0.016(3) C12 0.072(3) 0.059(3) 0.044(2) 0.0057(19) 0.006(2) 0.008(2) C13 0.0307(15) 0.0365(18) 0.0404(16) 0.0041(14) 0.0009(13) -0.0017(13) C14 0.0301(16) 0.044(2) 0.058(2) 0.0053(17) -0.0033(15) -0.0024(15) C15 0.0330(17) 0.0390(19) 0.066(2) 0.0057(17) -0.0075(16) 0.0072(15) C16 0.0378(17) 0.0361(18) 0.0478(18) 0.0058(15) -0.0017(15) -0.0002(15) C17 0.0287(14) 0.0360(17) 0.0392(16) -0.0004(14) 0.0012(13) 0.0012(13) C18 0.137(6) 0.077(4) 0.049(3) -0.012(2) -0.010(3) 0.044(4) C19 0.139(6) 0.118(6) 0.064(3) -0.021(4) 0.051(4) -0.054(5) C20 0.065(3) 0.124(6) 0.087(4) -0.029(4) 0.026(3) 0.027(4) C21 0.101(4) 0.058(3) 0.070(3) -0.020(2) 0.013(3) 0.013(3) C22 0.059(3) 0.103(4) 0.063(3) -0.036(3) 0.002(2) -0.004(3) C23 0.050(2) 0.056(2) 0.0432(19) 0.0020(17) 0.0188(17) -0.0007(19) C24 0.174(7) 0.064(3) 0.066(3) -0.010(3) 0.061(4) -0.001(4) C25 0.056(3) 0.185(8) 0.076(3) 0.006(4) 0.025(3) -0.028(4) C26 0.108(4) 0.084(4) 0.050(2) 0.015(2) 0.022(3) 0.024(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 Pd1 P1 2.2427(9) . ? Pd1 Cl2 2.3022(11) . ? Pd1 S1 2.3137(9) . ? Pd1 Cl1 2.3461(11) . ? S1 C17 1.765(3) . ? S1 C23 1.883(4) . ? P1 C13 1.788(4) . ? P1 C7 1.810(4) . ? P1 C1 1.814(4) . ? Fe1 C17 2.010(3) . ? Fe1 C19 2.028(5) . ? Fe1 C16 2.028(4) . ? Fe1 C22 2.031(5) . ? Fe1 C20 2.033(5) . ? Fe1 C13 2.034(4) . ? Fe1 C18 2.034(5) . ? Fe1 C21 2.035(5) . ? Fe1 C14 2.043(4) . ? Fe1 C15 2.043(4) . ? C1 C2 1.383(5) . ? C1 C6 1.386(6) . ? C2 C3 1.390(6) . ? C3 C4 1.349(8) . ? C4 C5 1.376(7) . ? C5 C6 1.371(6) . ? C7 C12 1.378(6) . ? C7 C8 1.391(6) . ? C8 C9 1.387(6) . ? C9 C10 1.361(8) . ? C10 C11 1.362(9) . ? C11 C12 1.390(6) . ? C13 C14 1.426(5) . ? C13 C17 1.431(5) . ? C14 C15 1.413(5) . ? C15 C16 1.429(5) . ? C16 C17 1.430(5) . ? C18 C22 1.373(9) . ? C18 C19 1.410(10) . ? C19 C20 1.395(9) . ? C20 C21 1.360(9) . ? C21 C22 1.364(8) . ? C23 C24 1.498(7) . ? C23 C26 1.503(6) . ? C23 C25 1.536(7) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Pd1 Cl2 88.26(4) . . ? P1 Pd1 S1 90.83(3) . . ? Cl2 Pd1 S1 176.23(4) . . ? P1 Pd1 Cl1 176.95(4) . . ? Cl2 Pd1 Cl1 91.72(5) . . ? S1 Pd1 Cl1 89.39(4) . . ? C17 S1 C23 105.79(17) . . ? C17 S1 Pd1 102.23(12) . . ? C23 S1 Pd1 106.97(14) . . ? C13 P1 C7 106.86(16) . . ? C13 P1 C1 106.23(16) . . ? C7 P1 C1 106.65(17) . . ? C13 P1 Pd1 104.46(11) . . ? C7 P1 Pd1 117.31(13) . . ? C1 P1 Pd1 114.52(12) . . ? C17 Fe1 C19 155.6(3) . . ? C17 Fe1 C16 41.49(14) . . ? C19 Fe1 C16 162.8(3) . . ? C17 Fe1 C22 109.68(17) . . ? C19 Fe1 C22 66.7(2) . . ? C16 Fe1 C22 115.9(2) . . ? C17 Fe1 C20 162.6(3) . . ? C19 Fe1 C20 40.2(3) . . ? C16 Fe1 C20 123.7(2) . . ? C22 Fe1 C20 65.5(2) . . ? C17 Fe1 C13 41.46(13) . . ? C19 Fe1 C13 122.0(2) . . ? C16 Fe1 C13 69.88(14) . . ? C22 Fe1 C13 132.73(19) . . ? C20 Fe1 C13 153.7(2) . . ? C17 Fe1 C18 120.8(2) . . ? C19 Fe1 C18 40.6(3) . . ? C16 Fe1 C18 150.8(3) . . ? C22 Fe1 C18 39.5(2) . . ? C20 Fe1 C18 67.1(2) . . ? C13 Fe1 C18 113.20(18) . . ? C17 Fe1 C21 126.5(2) . . ? C19 Fe1 C21 67.1(3) . . ? C16 Fe1 C21 103.5(2) . . ? C22 Fe1 C21 39.2(2) . . ? C20 Fe1 C21 39.1(3) . . ? C13 Fe1 C21 167.1(2) . . ? C18 Fe1 C21 66.9(2) . . ? C17 Fe1 C14 69.11(14) . . ? C19 Fe1 C14 110.7(2) . . ? C16 Fe1 C14 69.20(15) . . ? C22 Fe1 C14 171.5(2) . . ? C20 Fe1 C14 118.2(2) . . ? C13 Fe1 C14 40.94(13) . . ? C18 Fe1 C14 133.3(2) . . ? C21 Fe1 C14 148.4(2) . . ? C17 Fe1 C15 68.98(14) . . ? C19 Fe1 C15 127.7(3) . . ? C16 Fe1 C15 41.09(14) . . ? C22 Fe1 C15 147.7(2) . . ? C20 Fe1 C15 105.6(2) . . ? C13 Fe1 C15 68.79(14) . . ? C18 Fe1 C15 168.0(3) . . ? C21 Fe1 C15 114.0(2) . . ? C14 Fe1 C15 40.47(15) . . ? C2 C1 C6 118.0(4) . . ? C2 C1 P1 121.1(3) . . ? C6 C1 P1 120.8(3) . . ? C1 C2 C3 120.1(4) . . ? C4 C3 C2 120.9(5) . . ? C3 C4 C5 119.8(4) . . ? C6 C5 C4 119.9(5) . . ? C5 C6 C1 121.2(4) . . ? C12 C7 C8 119.0(4) . . ? C12 C7 P1 121.4(3) . . ? C8 C7 P1 119.2(3) . . ? C9 C8 C7 120.4(5) . . ? C10 C9 C8 119.6(5) . . ? C9 C10 C11 121.0(5) . . ? C10 C11 C12 120.0(5) . . ? C7 C12 C11 120.1(5) . . ? C14 C13 C17 107.2(3) . . ? C14 C13 P1 134.1(3) . . ? C17 C13 P1 118.8(2) . . ? C14 C13 Fe1 69.9(2) . . ? C17 C13 Fe1 68.4(2) . . ? P1 C13 Fe1 126.51(17) . . ? C15 C14 C13 108.4(3) . . ? C15 C14 Fe1 69.8(2) . . ? C13 C14 Fe1 69.2(2) . . ? C14 C15 C16 108.9(3) . . ? C14 C15 Fe1 69.8(2) . . ? C16 C15 Fe1 68.9(2) . . ? C15 C16 C17 106.8(3) . . ? C15 C16 Fe1 70.0(2) . . ? C17 C16 Fe1 68.57(19) . . ? C16 C17 C13 108.8(3) . . ? C16 C17 S1 128.3(3) . . ? C13 C17 S1 122.3(3) . . ? C16 C17 Fe1 69.94(19) . . ? C13 C17 Fe1 70.16(19) . . ? S1 C17 Fe1 118.78(17) . . ? C22 C18 C19 106.6(5) . . ? C22 C18 Fe1 70.1(3) . . ? C19 C18 Fe1 69.4(3) . . ? C20 C19 C18 106.5(6) . . ? C20 C19 Fe1 70.1(3) . . ? C18 C19 Fe1 69.9(3) . . ? C21 C20 C19 109.2(6) . . ? C21 C20 Fe1 70.5(3) . . ? C19 C20 Fe1 69.7(3) . . ? C20 C21 C22 107.6(6) . . ? C20 C21 Fe1 70.4(3) . . ? C22 C21 Fe1 70.2(3) . . ? C21 C22 C18 110.1(5) . . ? C21 C22 Fe1 70.6(3) . . ? C18 C22 Fe1 70.4(3) . . ? C24 C23 C26 111.6(5) . . ? C24 C23 C25 114.4(5) . . ? C26 C23 C25 107.4(4) . . ? C24 C23 S1 111.0(3) . . ? C26 C23 S1 108.8(3) . . ? C25 C23 S1 103.2(3) . . ? _diffrn_measured_fraction_theta_max 0.870 _diffrn_reflns_theta_full 31.25 _diffrn_measured_fraction_theta_full 0.870 _refine_diff_density_max 1.216 _refine_diff_density_min -0.841 _refine_diff_density_rms 0.100