# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name isabel.cuadrado@uam.es _publ_contact_author_email 'Isabel Cuadrado' loop_ _publ_author_name I.Cuadrado A.M.Gonzalez-Vadillo D.Nieto S.Bruna G.J.Pastor C.Navarro-Ranninger J.Padron C.Rios-Luci L.Leon data_datos_m _database_code_depnum_ccdc_archive 'CCDC 834095' #TrackingRef '- datos_m-compound 6.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C14 H21 Cl2 Fe N O Pt S' _chemical_formula_weight 573.22 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -4.5932 6.9264 '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 13.1200(12) _cell_length_b 11.3110(10) _cell_length_c 11.8689(10) _cell_angle_alpha 90.00 _cell_angle_beta 97.208(5) _cell_angle_gamma 90.00 _cell_volume 1747.4(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7690 _cell_measurement_theta_min 3.401 _cell_measurement_theta_max 71.610 _exptl_crystal_description prismatic _exptl_crystal_colour colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.179 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1096 _exptl_absorpt_coefficient_mu 25.317 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.042 _exptl_absorpt_correction_T_max 0.132 _exptl_absorpt_process_details 'SADABS - Bruker Nonius area detector scaling and absorption correction - V2.10' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\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_reflns_number 13604 _diffrn_reflns_av_R_equivalents 0.0572 _diffrn_reflns_av_sigmaI/netI 0.0511 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 3.40 _diffrn_reflns_theta_max 68.26 _reflns_number_total 3017 _reflns_number_gt 2712 _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, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0078P)^2^+30.5543P] 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 3017 _refine_ls_number_parameters 180 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0486 _refine_ls_R_factor_gt 0.0431 _refine_ls_wR_factor_ref 0.1026 _refine_ls_wR_factor_gt 0.0984 _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_restrained_S_all 1.048 _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 S1 S 0.43135(14) 0.20682(19) -0.01932(17) 0.0259(4) Uani 1 1 d . . . Fe1 Fe 0.94064(10) 0.16401(14) 0.19503(14) 0.0378(4) Uani 1 1 d . . . Pt1 Pt 0.43701(2) 0.37500(3) 0.07424(3) 0.02290(14) Uani 1 1 d . . . C1 C 0.3563(8) 0.2155(9) -0.1533(7) 0.036(2) Uani 1 1 d . . . H1C H 0.3876 0.2720 -0.2013 0.054 Uiso 1 1 calc R . . H1D H 0.2868 0.2420 -0.1436 0.054 Uiso 1 1 calc R . . H1E H 0.3528 0.1375 -0.1893 0.054 Uiso 1 1 calc R . . C2 C 0.3632(7) 0.1000(8) 0.0500(8) 0.034(2) Uani 1 1 d . . . H2A H 0.3518 0.0296 0.0019 0.050 Uiso 1 1 calc R . . H2B H 0.2968 0.1328 0.0641 0.050 Uiso 1 1 calc R . . H2C H 0.4031 0.0783 0.1224 0.050 Uiso 1 1 calc R . . C3 C 0.6301(8) 0.3271(10) 0.2202(8) 0.042(2) Uani 1 1 d . . . H3A H 0.6019 0.2480 0.2340 0.050 Uiso 1 1 calc R . . H3B H 0.6036 0.3837 0.2731 0.050 Uiso 1 1 calc R . . C4 C 0.7490(8) 0.3232(11) 0.2430(11) 0.052(3) Uani 1 1 d . . . H4A H 0.7769 0.4011 0.2240 0.063 Uiso 1 1 calc R . . H4B H 0.7701 0.3086 0.3249 0.063 Uiso 1 1 calc R . . C5 C 0.7940(6) 0.2297(8) 0.1758(8) 0.0287(19) Uani 1 1 d . . . C6 C 0.8359(8) 0.2391(14) 0.0727(11) 0.065(3) Uani 1 1 d . . . H6 H 0.8452 0.3134 0.0295 0.078 Uiso 1 1 calc R . . C7 C 0.8625(10) 0.1226(18) 0.0418(13) 0.083(6) Uani 1 1 d . . . H7 H 0.8943 0.1010 -0.0277 0.100 Uiso 1 1 calc R . . C8 C 0.8379(9) 0.0452(12) 0.1223(17) 0.077(5) Uani 1 1 d . . . H8 H 0.8481 -0.0424 0.1211 0.093 Uiso 1 1 calc R . . C9 C 0.7946(7) 0.1088(10) 0.2066(10) 0.046(3) Uani 1 1 d . . . H9 H 0.7688 0.0747 0.2754 0.055 Uiso 1 1 calc R . . C10 C 1.0723(8) 0.2597(13) 0.2104(12) 0.065(3) Uani 1 1 d . . . H10 H 1.0899 0.3291 0.1643 0.078 Uiso 1 1 calc R . . C11 C 1.0921(8) 0.1305(13) 0.1909(13) 0.067(3) Uani 1 1 d . . . H11 H 1.1249 0.0945 0.1273 0.081 Uiso 1 1 calc R . . C12 C 1.0606(9) 0.0733(13) 0.2832(15) 0.070(4) Uani 1 1 d . . . H12 H 1.0616 -0.0146 0.2924 0.084 Uiso 1 1 calc R . . C13 C 1.0229(9) 0.1456(13) 0.3537(13) 0.065(4) Uani 1 1 d . . . H13 H 0.9943 0.1228 0.4248 0.077 Uiso 1 1 calc R . . C14 C 1.0305(8) 0.2592(14) 0.3128(12) 0.067(3) Uani 1 1 d . . . H14 H 1.0074 0.3316 0.3508 0.081 Uiso 1 1 calc R . . Cl1 Cl 0.45134(15) 0.54807(19) 0.18060(18) 0.0309(5) Uani 1 1 d . . . Cl2 Cl 0.26324(15) 0.4029(2) 0.0320(2) 0.0379(5) Uani 1 1 d . . . N1 N 0.5969(6) 0.3626(7) 0.1047(7) 0.0373(18) Uani 1 1 d . . . H1A H 0.6196 0.3084 0.0557 0.045 Uiso 1 1 calc R . . H1B H 0.6255 0.4347 0.0911 0.045 Uiso 1 1 calc R . . O1 O 0.5323(5) 0.1578(6) -0.0337(7) 0.0453(18) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0188(9) 0.0309(11) 0.0283(11) -0.0108(8) 0.0044(8) -0.0009(8) Fe1 0.0149(6) 0.0413(9) 0.0550(10) -0.0049(7) -0.0043(6) 0.0029(6) Pt1 0.01572(19) 0.0299(2) 0.0225(2) -0.00684(14) 0.00012(12) 0.00396(13) C1 0.048(6) 0.041(6) 0.020(5) -0.009(4) 0.009(4) -0.015(5) C2 0.033(5) 0.032(5) 0.034(5) -0.002(4) -0.004(4) 0.001(4) C3 0.045(6) 0.052(6) 0.030(5) 0.013(4) 0.012(4) 0.008(5) C4 0.031(5) 0.061(7) 0.061(7) -0.010(6) -0.012(5) 0.008(5) C5 0.015(4) 0.031(5) 0.037(5) 0.004(4) -0.006(3) 0.000(3) C6 0.022(4) 0.097(8) 0.074(6) 0.028(5) -0.001(4) -0.015(4) C7 0.034(6) 0.143(17) 0.067(10) -0.049(10) -0.012(6) 0.026(8) C8 0.031(6) 0.047(8) 0.141(15) -0.029(9) -0.034(8) 0.015(6) C9 0.016(4) 0.053(7) 0.065(7) 0.021(5) -0.010(4) -0.004(4) C10 0.022(4) 0.097(8) 0.074(6) 0.028(5) -0.001(4) -0.015(4) C11 0.019(4) 0.086(7) 0.092(7) -0.028(6) -0.012(4) 0.011(4) C12 0.027(6) 0.056(8) 0.120(13) 0.002(8) -0.025(7) 0.003(6) C13 0.040(6) 0.066(9) 0.079(9) 0.014(7) -0.024(6) 0.000(6) C14 0.019(4) 0.086(7) 0.092(7) -0.028(6) -0.012(4) 0.011(4) Cl1 0.0300(10) 0.0299(11) 0.0329(11) -0.0105(8) 0.0040(8) 0.0051(9) Cl2 0.0161(9) 0.0462(14) 0.0491(14) -0.0072(10) -0.0049(8) 0.0082(9) N1 0.032(4) 0.039(5) 0.043(5) 0.000(4) 0.013(3) 0.009(4) O1 0.025(3) 0.037(4) 0.074(5) -0.028(4) 0.010(3) -0.003(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 O1 1.465(6) . ? S1 C1 1.764(9) . ? S1 C2 1.767(10) . ? S1 Pt1 2.199(2) . ? Fe1 C8 2.019(12) . ? Fe1 C14 2.022(12) . ? Fe1 C7 2.027(13) . ? Fe1 C10 2.028(11) . ? Fe1 C11 2.030(11) . ? Fe1 C9 2.036(9) . ? Fe1 C5 2.048(8) . ? Fe1 C12 2.052(12) . ? Fe1 C6 2.054(12) . ? Fe1 C13 2.060(13) . ? Pt1 N1 2.089(8) . ? Pt1 Cl2 2.2938(19) . ? Pt1 Cl1 2.324(2) . ? C1 H1C 0.9800 . ? C1 H1D 0.9800 . ? C1 H1E 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 N1 1.443(13) . ? C3 C4 1.550(14) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.491(14) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.407(16) . ? C5 C9 1.416(14) . ? C6 C7 1.42(2) . ? C6 H6 1.0000 . ? C7 C8 1.36(2) . ? C7 H7 1.0000 . ? C8 C9 1.41(2) . ? C8 H8 1.0000 . ? C9 H9 1.0000 . ? C10 C14 1.396(19) . ? C10 C11 1.51(2) . ? C10 H10 1.0000 . ? C11 C12 1.38(2) . ? C11 H11 1.0000 . ? C12 C13 1.31(2) . ? C12 H12 1.0000 . ? C13 C14 1.381(19) . ? C13 H13 1.0000 . ? C14 H14 1.0000 . ? N1 H1A 0.9200 . ? N1 H1B 0.9200 . ? 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 O1 S1 C1 109.1(5) . . ? O1 S1 C2 108.2(4) . . ? C1 S1 C2 101.5(4) . . ? O1 S1 Pt1 114.4(3) . . ? C1 S1 Pt1 112.7(3) . . ? C2 S1 Pt1 110.1(3) . . ? C8 Fe1 C14 161.8(8) . . ? C8 Fe1 C7 39.4(7) . . ? C14 Fe1 C7 158.2(8) . . ? C8 Fe1 C10 155.4(7) . . ? C14 Fe1 C10 40.3(5) . . ? C7 Fe1 C10 122.2(7) . . ? C8 Fe1 C11 117.9(5) . . ? C14 Fe1 C11 68.2(5) . . ? C7 Fe1 C11 108.8(6) . . ? C10 Fe1 C11 43.6(6) . . ? C8 Fe1 C9 40.7(6) . . ? C14 Fe1 C9 126.0(5) . . ? C7 Fe1 C9 67.4(6) . . ? C10 Fe1 C9 163.0(6) . . ? C11 Fe1 C9 151.2(5) . . ? C8 Fe1 C5 68.1(4) . . ? C14 Fe1 C5 110.0(4) . . ? C7 Fe1 C5 67.8(4) . . ? C10 Fe1 C5 126.5(5) . . ? C11 Fe1 C5 166.9(6) . . ? C9 Fe1 C5 40.6(4) . . ? C8 Fe1 C12 108.2(5) . . ? C14 Fe1 C12 64.6(6) . . ? C7 Fe1 C12 127.7(7) . . ? C10 Fe1 C12 68.3(5) . . ? C11 Fe1 C12 39.5(6) . . ? C9 Fe1 C12 118.7(5) . . ? C5 Fe1 C12 152.6(6) . . ? C8 Fe1 C6 67.8(6) . . ? C14 Fe1 C6 123.3(6) . . ? C7 Fe1 C6 40.8(6) . . ? C10 Fe1 C6 109.2(5) . . ? C11 Fe1 C6 129.1(6) . . ? C9 Fe1 C6 67.9(4) . . ? C5 Fe1 C6 40.1(4) . . ? C12 Fe1 C6 165.8(7) . . ? C8 Fe1 C13 124.7(7) . . ? C14 Fe1 C13 39.5(5) . . ? C7 Fe1 C13 160.8(7) . . ? C10 Fe1 C13 68.2(5) . . ? C11 Fe1 C13 66.5(6) . . ? C9 Fe1 C13 107.3(5) . . ? C5 Fe1 C13 121.0(5) . . ? C12 Fe1 C13 37.2(6) . . ? C6 Fe1 C13 156.2(6) . . ? N1 Pt1 S1 89.9(2) . . ? N1 Pt1 Cl2 175.1(2) . . ? S1 Pt1 Cl2 92.23(8) . . ? N1 Pt1 Cl1 87.2(2) . . ? S1 Pt1 Cl1 176.49(8) . . ? Cl2 Pt1 Cl1 90.77(8) . . ? S1 C1 H1C 109.5 . . ? S1 C1 H1D 109.5 . . ? H1C C1 H1D 109.5 . . ? S1 C1 H1E 109.5 . . ? H1C C1 H1E 109.5 . . ? H1D C1 H1E 109.5 . . ? S1 C2 H2A 109.5 . . ? S1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? S1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? N1 C3 C4 110.6(8) . . ? N1 C3 H3A 109.5 . . ? C4 C3 H3A 109.5 . . ? N1 C3 H3B 109.5 . . ? C4 C3 H3B 109.5 . . ? H3A C3 H3B 108.1 . . ? C5 C4 C3 112.6(9) . . ? C5 C4 H4A 109.1 . . ? C3 C4 H4A 109.1 . . ? C5 C4 H4B 109.1 . . ? C3 C4 H4B 109.1 . . ? H4A C4 H4B 107.8 . . ? C6 C5 C9 108.0(10) . . ? C6 C5 C4 129.5(11) . . ? C9 C5 C4 122.5(10) . . ? C6 C5 Fe1 70.2(6) . . ? C9 C5 Fe1 69.3(5) . . ? C4 C5 Fe1 128.8(6) . . ? C5 C6 C7 106.8(12) . . ? C5 C6 Fe1 69.7(6) . . ? C7 C6 Fe1 68.6(8) . . ? C5 C6 H6 126.6 . . ? C7 C6 H6 126.6 . . ? Fe1 C6 H6 126.6 . . ? C8 C7 C6 109.1(12) . . ? C8 C7 Fe1 70.0(8) . . ? C6 C7 Fe1 70.6(7) . . ? C8 C7 H7 125.4 . . ? C6 C7 H7 125.4 . . ? Fe1 C7 H7 125.4 . . ? C7 C8 C9 108.8(12) . . ? C7 C8 Fe1 70.6(8) . . ? C9 C8 Fe1 70.3(7) . . ? C7 C8 H8 125.6 . . ? C9 C8 H8 125.6 . . ? Fe1 C8 H8 125.6 . . ? C8 C9 C5 107.4(11) . . ? C8 C9 Fe1 69.0(7) . . ? C5 C9 Fe1 70.2(5) . . ? C8 C9 H9 126.3 . . ? C5 C9 H9 126.3 . . ? Fe1 C9 H9 126.3 . . ? C14 C10 C11 102.9(12) . . ? C14 C10 Fe1 69.6(7) . . ? C11 C10 Fe1 68.3(7) . . ? C14 C10 H10 128.5 . . ? C11 C10 H10 128.5 . . ? Fe1 C10 H10 128.5 . . ? C12 C11 C10 105.0(12) . . ? C12 C11 Fe1 71.1(7) . . ? C10 C11 Fe1 68.1(6) . . ? C12 C11 H11 127.5 . . ? C10 C11 H11 127.5 . . ? Fe1 C11 H11 127.5 . . ? C13 C12 C11 112.9(14) . . ? C13 C12 Fe1 71.7(8) . . ? C11 C12 Fe1 69.4(7) . . ? C13 C12 H12 123.5 . . ? C11 C12 H12 123.5 . . ? Fe1 C12 H12 123.5 . . ? C12 C13 C14 107.9(15) . . ? C12 C13 Fe1 71.1(9) . . ? C14 C13 Fe1 68.8(7) . . ? C12 C13 H13 126.1 . . ? C14 C13 H13 126.1 . . ? Fe1 C13 H13 126.1 . . ? C13 C14 C10 111.3(13) . . ? C13 C14 Fe1 71.7(8) . . ? C10 C14 Fe1 70.0(7) . . ? C13 C14 H14 124.3 . . ? C10 C14 H14 124.3 . . ? Fe1 C14 H14 124.3 . . ? C3 N1 Pt1 111.1(6) . . ? C3 N1 H1A 109.4 . . ? Pt1 N1 H1A 109.4 . . ? C3 N1 H1B 109.4 . . ? Pt1 N1 H1B 109.4 . . ? H1A N1 H1B 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 O1 S1 Pt1 N1 -4.8(4) . . . . ? C1 S1 Pt1 N1 -130.2(4) . . . . ? C2 S1 Pt1 N1 117.3(4) . . . . ? O1 S1 Pt1 Cl2 170.8(4) . . . . ? C1 S1 Pt1 Cl2 45.5(3) . . . . ? C2 S1 Pt1 Cl2 -67.1(3) . . . . ? N1 C3 C4 C5 -65.8(13) . . . . ? C3 C4 C5 C6 97.7(13) . . . . ? C3 C4 C5 C9 -78.1(12) . . . . ? C3 C4 C5 Fe1 -166.6(7) . . . . ? C8 Fe1 C5 C6 -81.1(9) . . . . ? C14 Fe1 C5 C6 118.3(9) . . . . ? C7 Fe1 C5 C6 -38.4(9) . . . . ? C10 Fe1 C5 C6 76.1(9) . . . . ? C11 Fe1 C5 C6 39(2) . . . . ? C9 Fe1 C5 C6 -119.1(10) . . . . ? C12 Fe1 C5 C6 -168.6(11) . . . . ? C13 Fe1 C5 C6 160.7(8) . . . . ? C8 Fe1 C5 C9 38.1(9) . . . . ? C14 Fe1 C5 C9 -122.5(8) . . . . ? C7 Fe1 C5 C9 80.7(9) . . . . ? C10 Fe1 C5 C9 -164.8(7) . . . . ? C11 Fe1 C5 C9 158(2) . . . . ? C12 Fe1 C5 C9 -49.5(13) . . . . ? C6 Fe1 C5 C9 119.1(10) . . . . ? C13 Fe1 C5 C9 -80.2(8) . . . . ? C8 Fe1 C5 C4 153.7(12) . . . . ? C14 Fe1 C5 C4 -7.0(11) . . . . ? C7 Fe1 C5 C4 -163.7(12) . . . . ? C10 Fe1 C5 C4 -49.2(11) . . . . ? C11 Fe1 C5 C4 -87(2) . . . . ? C9 Fe1 C5 C4 115.6(12) . . . . ? C12 Fe1 C5 C4 66.1(15) . . . . ? C6 Fe1 C5 C4 -125.3(13) . . . . ? C13 Fe1 C5 C4 35.4(11) . . . . ? C9 C5 C6 C7 -0.4(11) . . . . ? C4 C5 C6 C7 -176.7(9) . . . . ? Fe1 C5 C6 C7 58.8(8) . . . . ? C9 C5 C6 Fe1 -59.2(6) . . . . ? C4 C5 C6 Fe1 124.5(9) . . . . ? C8 Fe1 C6 C5 81.9(8) . . . . ? C14 Fe1 C6 C5 -81.7(8) . . . . ? C7 Fe1 C6 C5 118.4(11) . . . . ? C10 Fe1 C6 C5 -124.2(7) . . . . ? C11 Fe1 C6 C5 -169.5(7) . . . . ? C9 Fe1 C6 C5 37.8(6) . . . . ? C12 Fe1 C6 C5 158.2(19) . . . . ? C13 Fe1 C6 C5 -44.7(15) . . . . ? C8 Fe1 C6 C7 -36.5(9) . . . . ? C14 Fe1 C6 C7 159.9(10) . . . . ? C10 Fe1 C6 C7 117.4(10) . . . . ? C11 Fe1 C6 C7 72.2(11) . . . . ? C9 Fe1 C6 C7 -80.6(9) . . . . ? C5 Fe1 C6 C7 -118.4(11) . . . . ? C12 Fe1 C6 C7 40(2) . . . . ? C13 Fe1 C6 C7 -163.1(13) . . . . ? C5 C6 C7 C8 0.1(13) . . . . ? Fe1 C6 C7 C8 59.6(9) . . . . ? C5 C6 C7 Fe1 -59.5(8) . . . . ? C14 Fe1 C7 C8 -170.5(12) . . . . ? C10 Fe1 C7 C8 157.8(8) . . . . ? C11 Fe1 C7 C8 111.4(9) . . . . ? C9 Fe1 C7 C8 -38.0(7) . . . . ? C5 Fe1 C7 C8 -82.1(8) . . . . ? C12 Fe1 C7 C8 71.5(10) . . . . ? C6 Fe1 C7 C8 -119.9(11) . . . . ? C13 Fe1 C7 C8 39(2) . . . . ? C8 Fe1 C7 C6 119.9(11) . . . . ? C14 Fe1 C7 C6 -50.6(16) . . . . ? C10 Fe1 C7 C6 -82.3(9) . . . . ? C11 Fe1 C7 C6 -128.7(8) . . . . ? C9 Fe1 C7 C6 81.8(8) . . . . ? C5 Fe1 C7 C6 37.8(7) . . . . ? C12 Fe1 C7 C6 -168.6(8) . . . . ? C13 Fe1 C7 C6 159.1(15) . . . . ? C6 C7 C8 C9 0.3(14) . . . . ? Fe1 C7 C8 C9 60.2(8) . . . . ? C6 C7 C8 Fe1 -60.0(9) . . . . ? C14 Fe1 C8 C7 168.7(14) . . . . ? C10 Fe1 C8 C7 -50.1(16) . . . . ? C11 Fe1 C8 C7 -85.9(9) . . . . ? C9 Fe1 C8 C7 119.2(11) . . . . ? C5 Fe1 C8 C7 81.2(8) . . . . ? C12 Fe1 C8 C7 -127.7(9) . . . . ? C6 Fe1 C8 C7 37.8(8) . . . . ? C13 Fe1 C8 C7 -165.4(8) . . . . ? C14 Fe1 C8 C9 49.5(18) . . . . ? C7 Fe1 C8 C9 -119.2(11) . . . . ? C10 Fe1 C8 C9 -169.3(11) . . . . ? C11 Fe1 C8 C9 154.9(8) . . . . ? C5 Fe1 C8 C9 -38.0(6) . . . . ? C12 Fe1 C8 C9 113.1(8) . . . . ? C6 Fe1 C8 C9 -81.4(8) . . . . ? C13 Fe1 C8 C9 75.4(9) . . . . ? C7 C8 C9 C5 -0.5(12) . . . . ? Fe1 C8 C9 C5 59.9(7) . . . . ? C7 C8 C9 Fe1 -60.4(9) . . . . ? C6 C5 C9 C8 0.5(11) . . . . ? C4 C5 C9 C8 177.1(8) . . . . ? Fe1 C5 C9 C8 -59.2(7) . . . . ? C6 C5 C9 Fe1 59.7(7) . . . . ? C4 C5 C9 Fe1 -123.6(8) . . . . ? C14 Fe1 C9 C8 -162.9(9) . . . . ? C7 Fe1 C9 C8 36.9(8) . . . . ? C10 Fe1 C9 C8 164.7(16) . . . . ? C11 Fe1 C9 C8 -51.1(14) . . . . ? C5 Fe1 C9 C8 118.6(11) . . . . ? C12 Fe1 C9 C8 -84.9(10) . . . . ? C6 Fe1 C9 C8 81.2(10) . . . . ? C13 Fe1 C9 C8 -123.5(9) . . . . ? C8 Fe1 C9 C5 -118.6(11) . . . . ? C14 Fe1 C9 C5 78.5(8) . . . . ? C7 Fe1 C9 C5 -81.7(8) . . . . ? C10 Fe1 C9 C5 46.1(19) . . . . ? C11 Fe1 C9 C5 -169.7(10) . . . . ? C12 Fe1 C9 C5 156.5(7) . . . . ? C6 Fe1 C9 C5 -37.4(7) . . . . ? C13 Fe1 C9 C5 117.9(7) . . . . ? C8 Fe1 C10 C14 -162.4(13) . . . . ? C7 Fe1 C10 C14 162.5(9) . . . . ? C11 Fe1 C10 C14 -113.9(11) . . . . ? C9 Fe1 C10 C14 42.0(19) . . . . ? C5 Fe1 C10 C14 77.7(9) . . . . ? C12 Fe1 C10 C14 -75.8(9) . . . . ? C6 Fe1 C10 C14 119.1(9) . . . . ? C13 Fe1 C10 C14 -35.6(8) . . . . ? C8 Fe1 C10 C11 -48.5(17) . . . . ? C14 Fe1 C10 C11 113.9(11) . . . . ? C7 Fe1 C10 C11 -83.7(10) . . . . ? C9 Fe1 C10 C11 155.9(15) . . . . ? C5 Fe1 C10 C11 -168.5(8) . . . . ? C12 Fe1 C10 C11 38.1(8) . . . . ? C6 Fe1 C10 C11 -127.0(9) . . . . ? C13 Fe1 C10 C11 78.3(9) . . . . ? C14 C10 C11 C12 -0.5(12) . . . . ? Fe1 C10 C11 C12 -62.0(8) . . . . ? C14 C10 C11 Fe1 61.6(7) . . . . ? C8 Fe1 C11 C12 -85.1(11) . . . . ? C14 Fe1 C11 C12 76.0(9) . . . . ? C7 Fe1 C11 C12 -127.0(10) . . . . ? C10 Fe1 C11 C12 115.6(12) . . . . ? C9 Fe1 C11 C12 -50.0(15) . . . . ? C5 Fe1 C11 C12 160.6(18) . . . . ? C6 Fe1 C11 C12 -168.1(9) . . . . ? C13 Fe1 C11 C12 33.1(8) . . . . ? C8 Fe1 C11 C10 159.3(9) . . . . ? C14 Fe1 C11 C10 -39.6(8) . . . . ? C7 Fe1 C11 C10 117.4(10) . . . . ? C9 Fe1 C11 C10 -165.6(10) . . . . ? C5 Fe1 C11 C10 45(2) . . . . ? C12 Fe1 C11 C10 -115.6(12) . . . . ? C6 Fe1 C11 C10 76.3(10) . . . . ? C13 Fe1 C11 C10 -82.5(8) . . . . ? C10 C11 C12 C13 1.5(13) . . . . ? Fe1 C11 C12 C13 -58.5(9) . . . . ? C10 C11 C12 Fe1 60.0(7) . . . . ? C8 Fe1 C12 C13 -123.8(10) . . . . ? C14 Fe1 C12 C13 38.1(9) . . . . ? C7 Fe1 C12 C13 -163.1(10) . . . . ? C10 Fe1 C12 C13 82.1(9) . . . . ? C11 Fe1 C12 C13 124.1(13) . . . . ? C9 Fe1 C12 C13 -80.7(10) . . . . ? C5 Fe1 C12 C13 -46.4(15) . . . . ? C6 Fe1 C12 C13 165.0(19) . . . . ? C8 Fe1 C12 C11 112.0(10) . . . . ? C14 Fe1 C12 C11 -86.0(9) . . . . ? C7 Fe1 C12 C11 72.7(11) . . . . ? C10 Fe1 C12 C11 -42.0(8) . . . . ? C9 Fe1 C12 C11 155.1(8) . . . . ? C5 Fe1 C12 C11 -170.6(9) . . . . ? C6 Fe1 C12 C11 41(3) . . . . ? C13 Fe1 C12 C11 -124.1(13) . . . . ? C11 C12 C13 C14 -1.9(14) . . . . ? Fe1 C12 C13 C14 -59.1(8) . . . . ? C11 C12 C13 Fe1 57.2(9) . . . . ? C8 Fe1 C13 C12 73.6(11) . . . . ? C14 Fe1 C13 C12 -118.8(13) . . . . ? C7 Fe1 C13 C12 44(2) . . . . ? C10 Fe1 C13 C12 -82.5(10) . . . . ? C11 Fe1 C13 C12 -35.0(9) . . . . ? C9 Fe1 C13 C12 115.0(9) . . . . ? C5 Fe1 C13 C12 157.1(8) . . . . ? C6 Fe1 C13 C12 -170.9(11) . . . . ? C8 Fe1 C13 C14 -167.6(8) . . . . ? C7 Fe1 C13 C14 163.2(16) . . . . ? C10 Fe1 C13 C14 36.3(8) . . . . ? C11 Fe1 C13 C14 83.7(9) . . . . ? C9 Fe1 C13 C14 -126.3(8) . . . . ? C5 Fe1 C13 C14 -84.1(9) . . . . ? C12 Fe1 C13 C14 118.8(13) . . . . ? C6 Fe1 C13 C14 -52.2(16) . . . . ? C12 C13 C14 C10 1.6(14) . . . . ? Fe1 C13 C14 C10 -59.0(8) . . . . ? C12 C13 C14 Fe1 60.6(9) . . . . ? C11 C10 C14 C13 -0.6(12) . . . . ? Fe1 C10 C14 C13 60.0(8) . . . . ? C11 C10 C14 Fe1 -60.6(7) . . . . ? C8 Fe1 C14 C13 34.5(19) . . . . ? C7 Fe1 C14 C13 -165.2(13) . . . . ? C10 Fe1 C14 C13 -121.8(12) . . . . ? C11 Fe1 C14 C13 -79.0(9) . . . . ? C9 Fe1 C14 C13 72.2(9) . . . . ? C5 Fe1 C14 C13 114.9(8) . . . . ? C12 Fe1 C14 C13 -35.9(9) . . . . ? C6 Fe1 C14 C13 157.6(8) . . . . ? C8 Fe1 C14 C10 156.3(14) . . . . ? C7 Fe1 C14 C10 -43.4(16) . . . . ? C11 Fe1 C14 C10 42.8(8) . . . . ? C9 Fe1 C14 C10 -166.0(7) . . . . ? C5 Fe1 C14 C10 -123.3(8) . . . . ? C12 Fe1 C14 C10 85.9(9) . . . . ? C6 Fe1 C14 C10 -80.6(9) . . . . ? C13 Fe1 C14 C10 121.8(12) . . . . ? C4 C3 N1 Pt1 -177.7(7) . . . . ? S1 Pt1 N1 C3 -104.1(7) . . . . ? Cl1 Pt1 N1 C3 73.9(7) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N1 H1B Cl2 0.92 2.86 3.712(9) 154.7 3_665 N1 H1A O1 0.92 2.24 2.904(11) 128.2 . _diffrn_measured_fraction_theta_max 0.942 _diffrn_reflns_theta_full 68.26 _diffrn_measured_fraction_theta_full 0.942 _refine_diff_density_max 4.028 _refine_diff_density_min -2.078 _refine_diff_density_rms 0.197