# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Honghua Cui' _publ_contact_author_email cuihonghua@fjirsm.ac.cn loop_ _publ_author_name 'Honghua Cui' 'Mingqiang Hu' 'Huimin Wen' 'Chengbing Ma' 'Chen Hui' ; Changneng Chen ; data_a _database_code_depnum_ccdc_archive 'CCDC 888529' #TrackingRef '- complex 2-888529.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H19 Fe2 N O5 P S3' _chemical_formula_weight 664.27 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' S S 0.1246 0.1234 '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 P21/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.0376(8) _cell_length_b 15.6188(11) _cell_length_c 20.6560(18) _cell_angle_alpha 90.000(5) _cell_angle_beta 92.450(7) _cell_angle_gamma 90.000(8) _cell_volume 2913.1(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 5604 _cell_measurement_theta_min 3.4491 _cell_measurement_theta_max 27.4934 _exptl_crystal_description Prism _exptl_crystal_colour Red _exptl_crystal_size_max 0.4000 _exptl_crystal_size_mid 0.3000 _exptl_crystal_size_min 0.1500 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.515 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1348 _exptl_absorpt_coefficient_mu 1.302 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.643 _exptl_absorpt_correction_T_max 0.828 _exptl_absorpt_process_details 'SADABS (Sheldrich, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 Mercury70 _diffrn_measurement_method CCD_Profile_fitting _diffrn_detector_area_resol_mean 14.6306 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18123 _diffrn_reflns_av_R_equivalents 0.0290 _diffrn_reflns_av_sigmaI/netI 0.0259 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 3.45 _diffrn_reflns_theta_max 24.99 _reflns_number_total 4995 _reflns_number_gt 4092 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^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 4995 _refine_ls_number_parameters 343 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0546 _refine_ls_R_factor_gt 0.0424 _refine_ls_wR_factor_ref 0.1447 _refine_ls_wR_factor_gt 0.1319 _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_restrained_S_all 1.053 _refine_ls_shift/su_max 0.000 _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 Fe2 Fe 0.32099(6) -0.00073(3) 0.22140(2) 0.04625(18) Uani 1 1 d . . . Fe1 Fe 0.29437(7) -0.04582(4) 0.10524(2) 0.0623(2) Uani 1 1 d . . . P1 P 0.23654(10) 0.02223(5) 0.31981(4) 0.0428(2) Uani 1 1 d . . . S3 S 0.38620(10) 0.11226(6) 0.36347(5) 0.0526(3) Uani 1 1 d . . . S2 S 0.13790(13) 0.04658(6) 0.15186(5) 0.0625(3) Uani 1 1 d . . . S1 S 0.24270(12) -0.13218(6) 0.18935(4) 0.0564(3) Uani 1 1 d . . . C21 C 0.3236(4) 0.1379(2) 0.44150(16) 0.0474(8) Uani 1 1 d . . . C15 C 0.2278(4) -0.0650(2) 0.37839(16) 0.0486(8) Uani 1 1 d . . . C12 C 0.0571(4) 0.0751(2) 0.32084(16) 0.0461(7) Uani 1 1 d . . . O4 O 0.6018(4) -0.0796(2) 0.26220(17) 0.0821(9) Uani 1 1 d . . . C4 C 0.4915(5) -0.0476(2) 0.24695(18) 0.0566(9) Uani 1 1 d . . . C25 C 0.3496(5) 0.1250(3) 0.5569(2) 0.0729(12) Uani 1 1 d . . . H25A H 0.3991 0.1015 0.5931 0.087 Uiso 1 1 calc R . . C13 C 0.0428(4) 0.1554(2) 0.29327(19) 0.0592(9) Uani 1 1 d . . . H13A H 0.1256 0.1825 0.2776 0.071 Uiso 1 1 calc R . . C16 C 0.1764(4) -0.0526(2) 0.44007(17) 0.0573(9) Uani 1 1 d . . . H16A H 0.1386 0.0005 0.4515 0.069 Uiso 1 1 calc R . . C11 C -0.0678(4) 0.0347(3) 0.34304(18) 0.0562(9) Uani 1 1 d . . . H11A H -0.0605 -0.0199 0.3609 0.067 Uiso 1 1 calc R . . C22 C 0.2050(4) 0.1927(2) 0.44885(18) 0.0545(9) Uani 1 1 d . . . H22A H 0.1565 0.2165 0.4126 0.065 Uiso 1 1 calc R . . C20 C 0.2822(5) -0.1456(2) 0.36238(19) 0.0597(9) Uani 1 1 d . . . H20A H 0.3160 -0.1551 0.3211 0.072 Uiso 1 1 calc R . . O2 O 0.5660(4) -0.1453(3) 0.09523(17) 0.0928(10) Uani 1 1 d . . . C17 C 0.1813(5) -0.1183(3) 0.48434(19) 0.0710(12) Uani 1 1 d . . . H17A H 0.1475 -0.1090 0.5257 0.085 Uiso 1 1 calc R . . C3 C 0.3808(8) 0.0436(3) 0.0695(2) 0.0989(19) Uani 1 1 d . . . C24 C 0.2304(5) 0.1780(3) 0.56545(19) 0.0659(10) Uani 1 1 d . . . C2 C 0.4584(6) -0.1073(3) 0.09828(19) 0.0699(11) Uani 1 1 d . . . C14 C -0.0927(5) 0.1957(3) 0.2888(2) 0.0768(12) Uani 1 1 d . . . H14A H -0.1011 0.2499 0.2703 0.092 Uiso 1 1 calc R . . C26 C 0.3977(4) 0.1056(3) 0.4962(2) 0.0643(10) Uani 1 1 d . . . H26A H 0.4801 0.0707 0.4919 0.077 Uiso 1 1 calc R . . C10 C -0.2044(4) 0.0764(3) 0.3385(2) 0.0714(12) Uani 1 1 d . . . H10A H -0.2879 0.0497 0.3539 0.086 Uiso 1 1 calc R . . C23 C 0.1589(5) 0.2119(3) 0.50974(19) 0.0620(10) Uani 1 1 d . . . H23A H 0.0785 0.2483 0.5140 0.074 Uiso 1 1 calc R . . C18 C 0.2349(6) -0.1969(3) 0.4687(2) 0.0786(13) Uani 1 1 d . . . H18A H 0.2372 -0.2408 0.4991 0.094 Uiso 1 1 calc R . . C19 C 0.2863(5) -0.2112(3) 0.4070(2) 0.0725(12) Uani 1 1 d . . . H19A H 0.3230 -0.2646 0.3960 0.087 Uiso 1 1 calc R . . C9 C -0.2165(5) 0.1555(3) 0.3118(3) 0.0817(13) Uani 1 1 d . . . H9A H -0.3080 0.1828 0.3089 0.098 Uiso 1 1 calc R . . O3 O 0.4427(7) 0.1010(3) 0.0484(2) 0.158(2) Uani 1 1 d . . . C6 C 0.0447(5) -0.1480(4) 0.1979(3) 0.0911(15) Uani 1 1 d . . . H6A H 0.0217 -0.2068 0.1863 0.109 Uiso 1 1 calc R . . H6B H 0.0245 -0.1412 0.2433 0.109 Uiso 1 1 calc R . . C7 C -0.0430(5) -0.0014(3) 0.1630(2) 0.0758(13) Uani 1 1 d . . . H7A H -0.0760 0.0173 0.2048 0.091 Uiso 1 1 calc R . . H7B H -0.1112 0.0227 0.1303 0.091 Uiso 1 1 calc R . . C8 C -0.0582(6) -0.0922(4) 0.1602(4) 0.115(2) Uani 1 1 d . . . H8A H -0.0532 -0.1088 0.1151 0.138 Uiso 1 1 calc R . . H8B H -0.1574 -0.1058 0.1733 0.138 Uiso 1 1 calc R . . N1 N 0.1819(5) 0.1956(3) 0.62617(18) 0.0990(14) Uani 1 1 d . . . H1A H 0.2262 0.1733 0.6598 0.119 Uiso 1 1 calc R . . H1B H 0.1072 0.2289 0.6306 0.119 Uiso 1 1 calc R . . C1 C 0.1860(7) -0.0848(4) 0.0364(2) 0.0912(16) Uani 1 1 d . . . O5 O 0.4631(4) 0.1646(2) 0.20232(16) 0.0893(10) Uani 1 1 d . . . C5 C 0.4064(5) 0.1006(3) 0.21147(19) 0.0621(10) Uani 1 1 d . . . O1 O 0.1175(6) -0.1066(4) -0.0079(2) 0.143(2) 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 Fe2 0.0558(4) 0.0393(3) 0.0446(3) 0.00066(18) 0.0137(2) 0.00160(19) Fe1 0.0927(5) 0.0516(3) 0.0436(3) 0.0011(2) 0.0140(3) 0.0043(3) P1 0.0453(5) 0.0364(4) 0.0475(5) -0.0016(3) 0.0117(4) 0.0002(3) S3 0.0440(5) 0.0507(5) 0.0642(5) -0.0077(4) 0.0154(4) -0.0051(4) S2 0.0796(7) 0.0533(5) 0.0546(5) 0.0061(4) 0.0031(5) 0.0113(5) S1 0.0719(7) 0.0415(5) 0.0560(5) 0.0029(4) 0.0059(4) -0.0016(4) C21 0.0442(19) 0.0417(17) 0.0561(18) -0.0054(14) 0.0012(15) -0.0021(14) C15 0.052(2) 0.0433(17) 0.0500(17) -0.0004(14) 0.0031(15) -0.0042(15) C12 0.0438(19) 0.0428(17) 0.0521(18) -0.0093(14) 0.0053(15) -0.0004(14) O4 0.066(2) 0.083(2) 0.096(2) -0.0156(17) -0.0055(17) 0.0166(17) C4 0.065(3) 0.050(2) 0.055(2) -0.0077(16) 0.0154(18) 0.0013(18) C25 0.077(3) 0.083(3) 0.056(2) 0.001(2) -0.013(2) -0.003(2) C13 0.056(2) 0.050(2) 0.072(2) -0.0012(17) 0.0021(19) 0.0022(16) C16 0.062(2) 0.058(2) 0.053(2) -0.0029(16) 0.0140(17) -0.0072(17) C11 0.050(2) 0.062(2) 0.058(2) -0.0102(17) 0.0071(17) -0.0040(17) C22 0.060(2) 0.0448(18) 0.059(2) 0.0005(15) 0.0023(17) 0.0110(16) C20 0.071(3) 0.048(2) 0.060(2) 0.0047(17) 0.0074(19) 0.0017(17) O2 0.088(3) 0.107(3) 0.085(2) -0.006(2) 0.0170(19) 0.010(2) C17 0.085(3) 0.078(3) 0.050(2) 0.0047(19) 0.010(2) -0.023(2) C3 0.160(6) 0.067(3) 0.074(3) 0.005(2) 0.061(3) 0.005(3) C24 0.072(3) 0.063(2) 0.062(2) -0.0071(18) 0.006(2) -0.007(2) C2 0.092(4) 0.065(2) 0.054(2) -0.0085(18) 0.018(2) -0.004(2) C14 0.081(3) 0.057(2) 0.091(3) -0.005(2) -0.016(3) 0.017(2) C26 0.046(2) 0.074(3) 0.072(2) -0.007(2) -0.0115(19) 0.0099(18) C10 0.040(2) 0.095(3) 0.080(3) -0.017(2) 0.006(2) -0.003(2) C23 0.067(3) 0.051(2) 0.069(2) -0.0057(17) 0.015(2) 0.0102(17) C18 0.103(4) 0.066(3) 0.067(3) 0.020(2) 0.003(2) -0.013(2) C19 0.094(3) 0.046(2) 0.078(3) 0.0161(19) 0.007(2) 0.000(2) C9 0.055(3) 0.090(3) 0.099(3) -0.020(3) -0.007(2) 0.016(2) O3 0.265(7) 0.085(3) 0.134(4) 0.015(3) 0.121(4) -0.021(3) C6 0.069(3) 0.087(3) 0.116(4) 0.025(3) -0.009(3) -0.025(3) C7 0.065(3) 0.096(4) 0.065(2) 0.000(2) -0.012(2) 0.009(2) C8 0.075(4) 0.099(4) 0.172(6) -0.016(4) 0.005(4) -0.011(3) N1 0.126(4) 0.114(3) 0.058(2) -0.010(2) 0.019(2) 0.013(3) C1 0.127(5) 0.091(3) 0.055(2) -0.004(2) -0.004(3) 0.033(3) O5 0.117(3) 0.0630(19) 0.089(2) 0.0139(16) 0.0208(19) -0.0289(18) C5 0.074(3) 0.055(2) 0.058(2) 0.0062(17) 0.0173(19) -0.0045(19) O1 0.191(5) 0.162(4) 0.073(2) -0.034(3) -0.050(3) 0.054(4) _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 Fe2 C4 1.766(4) . ? Fe2 C5 1.777(4) . ? Fe2 P1 2.2308(9) . ? Fe2 S1 2.2614(10) . ? Fe2 S2 2.2679(12) . ? Fe2 Fe1 2.5021(7) . ? Fe1 C2 1.777(5) . ? Fe1 C3 1.776(5) . ? Fe1 C1 1.798(6) . ? Fe1 S1 2.2638(10) . ? Fe1 S2 2.2640(12) . ? P1 C12 1.820(3) . ? P1 C15 1.826(3) . ? P1 S3 2.1250(13) . ? S3 C21 1.777(3) . ? S2 C7 1.822(5) . ? S1 C6 1.822(5) . ? C21 C26 1.383(5) . ? C21 C22 1.384(5) . ? C15 C20 1.396(5) . ? C15 C16 1.388(5) . ? C12 C13 1.381(5) . ? C12 C11 1.388(5) . ? O4 C4 1.147(5) . ? C25 C24 1.376(6) . ? C25 C26 1.378(6) . ? C25 H25A 0.9300 . ? C13 C14 1.377(6) . ? C13 H13A 0.9300 . ? C16 C17 1.374(6) . ? C16 H16A 0.9300 . ? C11 C10 1.395(6) . ? C11 H11A 0.9300 . ? C22 C23 1.375(5) . ? C22 H22A 0.9300 . ? C20 C19 1.378(5) . ? C20 H20A 0.9300 . ? O2 C2 1.144(6) . ? C17 C18 1.364(7) . ? C17 H17A 0.9300 . ? C3 O3 1.152(6) . ? C24 N1 1.374(5) . ? C24 C23 1.399(6) . ? C14 C9 1.385(7) . ? C14 H14A 0.9300 . ? C26 H26A 0.9300 . ? C10 C9 1.355(7) . ? C10 H10A 0.9300 . ? C23 H23A 0.9300 . ? C18 C19 1.392(6) . ? C18 H18A 0.9300 . ? C19 H19A 0.9300 . ? C9 H9A 0.9300 . ? C6 C8 1.472(8) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.426(8) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? N1 H1A 0.8600 . ? N1 H1B 0.8600 . ? C1 O1 1.135(6) . ? O5 C5 1.143(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C4 Fe2 C5 91.48(19) . . ? C4 Fe2 P1 97.03(12) . . ? C5 Fe2 P1 97.42(13) . . ? C4 Fe2 S1 88.25(12) . . ? C5 Fe2 S1 155.11(13) . . ? P1 Fe2 S1 107.32(4) . . ? C4 Fe2 S2 158.11(12) . . ? C5 Fe2 S2 86.87(14) . . ? P1 Fe2 S2 104.83(4) . . ? S1 Fe2 S2 84.25(4) . . ? C4 Fe2 Fe1 102.53(12) . . ? C5 Fe2 Fe1 99.47(13) . . ? P1 Fe2 Fe1 153.69(4) . . ? S1 Fe2 Fe1 56.48(3) . . ? S2 Fe2 Fe1 56.41(3) . . ? C2 Fe1 C3 90.5(2) . . ? C2 Fe1 C1 100.4(2) . . ? C3 Fe1 C1 99.9(3) . . ? C2 Fe1 S1 86.58(14) . . ? C3 Fe1 S1 153.7(2) . . ? C1 Fe1 S1 106.38(19) . . ? C2 Fe1 S2 156.52(14) . . ? C3 Fe1 S2 88.24(17) . . ? C1 Fe1 S2 102.90(17) . . ? S1 Fe1 S2 84.28(4) . . ? C2 Fe1 Fe2 100.57(14) . . ? C3 Fe1 Fe2 98.68(18) . . ? C1 Fe1 Fe2 151.71(19) . . ? S1 Fe1 Fe2 56.38(3) . . ? S2 Fe1 Fe2 56.56(3) . . ? C12 P1 C15 105.47(17) . . ? C12 P1 S3 104.25(11) . . ? C15 P1 S3 104.91(12) . . ? C12 P1 Fe2 115.03(11) . . ? C15 P1 Fe2 120.66(11) . . ? S3 P1 Fe2 104.88(4) . . ? C21 S3 P1 108.23(12) . . ? C7 S2 Fe1 111.82(16) . . ? C7 S2 Fe2 114.88(15) . . ? Fe1 S2 Fe2 67.02(3) . . ? C6 S1 Fe2 113.0(2) . . ? C6 S1 Fe1 112.98(17) . . ? Fe2 S1 Fe1 67.14(3) . . ? C26 C21 C22 119.1(3) . . ? C26 C21 S3 119.8(3) . . ? C22 C21 S3 121.1(3) . . ? C20 C15 C16 118.6(3) . . ? C20 C15 P1 119.3(3) . . ? C16 C15 P1 121.9(3) . . ? C13 C12 C11 119.0(3) . . ? C13 C12 P1 118.3(3) . . ? C11 C12 P1 122.4(3) . . ? O4 C4 Fe2 178.1(4) . . ? C24 C25 C26 121.9(4) . . ? C24 C25 H25A 119.1 . . ? C26 C25 H25A 119.1 . . ? C12 C13 C14 120.7(4) . . ? C12 C13 H13A 119.6 . . ? C14 C13 H13A 119.6 . . ? C17 C16 C15 120.2(4) . . ? C17 C16 H16A 119.9 . . ? C15 C16 H16A 119.9 . . ? C12 C11 C10 119.7(4) . . ? C12 C11 H11A 120.1 . . ? C10 C11 H11A 120.1 . . ? C23 C22 C21 120.1(3) . . ? C23 C22 H22A 119.9 . . ? C21 C22 H22A 119.9 . . ? C19 C20 C15 120.8(4) . . ? C19 C20 H20A 119.6 . . ? C15 C20 H20A 119.6 . . ? C18 C17 C16 121.1(4) . . ? C18 C17 H17A 119.5 . . ? C16 C17 H17A 119.5 . . ? O3 C3 Fe1 176.7(7) . . ? N1 C24 C25 121.3(4) . . ? N1 C24 C23 121.4(4) . . ? C25 C24 C23 117.3(4) . . ? O2 C2 Fe1 177.9(4) . . ? C9 C14 C13 119.9(4) . . ? C9 C14 H14A 120.1 . . ? C13 C14 H14A 120.1 . . ? C25 C26 C21 120.1(4) . . ? C25 C26 H26A 119.9 . . ? C21 C26 H26A 119.9 . . ? C9 C10 C11 120.6(4) . . ? C9 C10 H10A 119.7 . . ? C11 C10 H10A 119.7 . . ? C22 C23 C24 121.5(4) . . ? C22 C23 H23A 119.3 . . ? C24 C23 H23A 119.3 . . ? C17 C18 C19 119.8(4) . . ? C17 C18 H18A 120.1 . . ? C19 C18 H18A 120.1 . . ? C20 C19 C18 119.5(4) . . ? C20 C19 H19A 120.2 . . ? C18 C19 H19A 120.2 . . ? C10 C9 C14 120.1(4) . . ? C10 C9 H9A 120.0 . . ? C14 C9 H9A 120.0 . . ? C8 C6 S1 118.0(4) . . ? C8 C6 H6A 107.8 . . ? S1 C6 H6A 107.8 . . ? C8 C6 H6B 107.8 . . ? S1 C6 H6B 107.8 . . ? H6A C6 H6B 107.1 . . ? C8 C7 S2 119.3(4) . . ? C8 C7 H7A 107.5 . . ? S2 C7 H7A 107.5 . . ? C8 C7 H7B 107.5 . . ? S2 C7 H7B 107.5 . . ? H7A C7 H7B 107.0 . . ? C7 C8 C6 120.7(5) . . ? C7 C8 H8A 107.2 . . ? C6 C8 H8A 107.2 . . ? C7 C8 H8B 107.2 . . ? C6 C8 H8B 107.2 . . ? H8A C8 H8B 106.8 . . ? C24 N1 H1A 120.0 . . ? C24 N1 H1B 120.0 . . ? H1A N1 H1B 120.0 . . ? O1 C1 Fe1 177.6(5) . . ? O5 C5 Fe2 176.8(4) . . ? _diffrn_measured_fraction_theta_max 0.973 _diffrn_reflns_theta_full 24.99 _diffrn_measured_fraction_theta_full 0.973 _refine_diff_density_max 0.708 _refine_diff_density_min -0.345 _refine_diff_density_rms 0.055 # Attachment '- complex 3-888530.cif' data_b _database_code_depnum_ccdc_archive 'CCDC 888530' #TrackingRef '- complex 3-888530.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H22 Fe2 N O5 P S2' _chemical_formula_weight 635.24 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' S S 0.1246 0.1234 '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 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 9.2504(7) _cell_length_b 17.5313(13) _cell_length_c 16.5973(15) _cell_angle_alpha 90.00 _cell_angle_beta 102.637(5) _cell_angle_gamma 90.00 _cell_volume 2626.4(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 7739 _cell_measurement_theta_min 2.2564 _cell_measurement_theta_max 27.6491 _exptl_crystal_description Block _exptl_crystal_colour Red _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.607 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1296 _exptl_absorpt_coefficient_mu 1.363 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.586 _exptl_absorpt_correction_T_max 0.761 _exptl_absorpt_process_details 'SADABS (Sheldrich, 1996)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 Saturn724+ _diffrn_measurement_method CCD_Profile_fitting _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20457 _diffrn_reflns_av_R_equivalents 0.0601 _diffrn_reflns_av_sigmaI/netI 0.0715 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.26 _diffrn_reflns_theta_max 27.47 _reflns_number_total 5954 _reflns_number_gt 4471 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0938P)^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 5954 _refine_ls_number_parameters 344 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0633 _refine_ls_R_factor_gt 0.0418 _refine_ls_wR_factor_ref 0.1686 _refine_ls_wR_factor_gt 0.1080 _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_restrained_S_all 1.060 _refine_ls_shift/su_max 0.000 _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 Fe2 Fe 0.89661(6) 0.07592(3) 0.23830(3) 0.01893(17) Uani 1 1 d . . . Fe1 Fe 0.73227(6) 0.00951(4) 0.11705(4) 0.02133(18) Uani 1 1 d . . . S2 S 0.96188(11) 0.05317(6) 0.11651(6) 0.0218(2) Uani 1 1 d . . . S1 S 0.84502(11) -0.05041(6) 0.23521(6) 0.0234(2) Uani 1 1 d . . . P1 P 1.10622(11) 0.10333(6) 0.33129(6) 0.0192(2) Uani 1 1 d . . . O2 O 0.4543(4) -0.0116(2) 0.1730(2) 0.0460(9) Uani 1 1 d . . . C9 C 1.2398(4) 0.1668(2) 0.2988(2) 0.0217(8) Uani 1 1 d . . . C20 C 1.0741(4) 0.1537(3) 0.4233(2) 0.0221(9) Uani 1 1 d . . . O4 O 0.6999(4) 0.0854(2) 0.3532(2) 0.0499(11) Uani 1 1 d . . . O3 O 0.6257(4) 0.1383(2) 0.0064(2) 0.0527(11) Uani 1 1 d . . . O5 O 0.8170(4) 0.2316(2) 0.1835(2) 0.0436(9) Uani 1 1 d . . . C21 C 1.1541(5) -0.0377(3) 0.4092(3) 0.0297(10) Uani 1 1 d . . . H22A H 1.0543 -0.0348 0.4107 0.036 Uiso 1 1 calc R . . C23 C 1.3704(5) 0.0165(3) 0.3736(3) 0.0277(10) Uani 1 1 d . . . H23A H 1.4167 0.0565 0.3525 0.033 Uiso 1 1 calc R . . O1 O 0.7105(4) -0.1150(2) -0.0037(2) 0.0441(9) Uani 1 1 d . . . C8 C 1.1198(5) -0.0778(3) 0.1887(3) 0.0298(10) Uani 1 1 d . . . H21A H 1.1723 -0.0467 0.2342 0.036 Uiso 1 1 calc R . . H21B H 1.1870 -0.1177 0.1795 0.036 Uiso 1 1 calc R . . C15 C 1.1558(5) 0.1348(3) 0.5022(3) 0.0287(10) Uani 1 1 d . . . H20A H 1.2173 0.0922 0.5094 0.034 Uiso 1 1 calc R . . C13 C 1.3932(5) 0.1965(3) 0.2026(3) 0.0324(10) Uani 1 1 d . . . H19A H 1.4241 0.1845 0.1545 0.039 Uiso 1 1 calc R . . C3 C 0.6637(5) 0.0879(3) 0.0497(3) 0.0289(10) Uani 1 1 d . . . C7 C 1.0829(5) -0.0288(3) 0.1127(3) 0.0275(10) Uani 1 1 d . . . H17A H 1.0363 -0.0608 0.0666 0.033 Uiso 1 1 calc R . . H17B H 1.1749 -0.0101 0.1011 0.033 Uiso 1 1 calc R . . C2 C 0.5628(5) -0.0022(3) 0.1502(3) 0.0286(10) Uani 1 1 d . . . C12 C 1.4561(5) 0.2586(3) 0.2494(3) 0.0338(11) Uani 1 1 d . . . C1 C 0.7173(5) -0.0676(3) 0.0433(3) 0.0275(10) Uani 1 1 d . . . C22 C 1.2198(5) 0.0222(2) 0.3752(2) 0.0234(9) Uani 1 1 d . . . C4 C 0.7783(5) 0.0830(3) 0.3090(3) 0.0326(11) Uani 1 1 d . . . C5 C 0.8524(4) 0.1710(3) 0.2059(3) 0.0261(9) Uani 1 1 d . . . C6 C 0.9891(5) -0.1147(3) 0.2144(3) 0.0315(10) Uani 1 1 d . . . H10A H 1.0262 -0.1446 0.2637 0.038 Uiso 1 1 calc R . . H10B H 0.9432 -0.1498 0.1712 0.038 Uiso 1 1 calc R . . C10 C 1.3032(5) 0.2287(3) 0.3461(3) 0.0294(10) Uani 1 1 d . . . H9A H 1.2741 0.2403 0.3949 0.035 Uiso 1 1 calc R . . C19 C 0.9804(5) 0.2160(3) 0.4147(3) 0.0268(9) Uani 1 1 d . . . H8A H 0.9228 0.2276 0.3629 0.032 Uiso 1 1 calc R . . C14 C 1.2858(4) 0.1524(3) 0.2260(3) 0.0251(9) Uani 1 1 d . . . H7A H 1.2434 0.1122 0.1924 0.030 Uiso 1 1 calc R . . C18 C 0.9702(5) 0.2616(3) 0.4815(3) 0.0314(10) Uani 1 1 d . . . H6A H 0.9077 0.3038 0.4744 0.038 Uiso 1 1 calc R . . C16 C 1.1451(5) 0.1795(3) 0.5694(3) 0.0352(11) Uani 1 1 d . . . H5A H 1.1990 0.1662 0.6217 0.042 Uiso 1 1 calc R . . C26 C 1.2351(5) -0.1011(3) 0.4406(3) 0.0357(11) Uani 1 1 d . . . H4A H 1.1899 -0.1399 0.4643 0.043 Uiso 1 1 calc R . . C11 C 1.4096(5) 0.2734(3) 0.3211(3) 0.0344(11) Uani 1 1 d . . . H3A H 1.4504 0.3144 0.3537 0.041 Uiso 1 1 calc R . . C17 C 1.0559(5) 0.2433(3) 0.5601(3) 0.0333(11) Uani 1 1 d . . . H2A H 1.0523 0.2740 0.6054 0.040 Uiso 1 1 calc R . . C25 C 1.3847(6) -0.1078(3) 0.4373(3) 0.0405(13) Uani 1 1 d . . . C24 C 1.4509(5) -0.0480(3) 0.4031(3) 0.0384(12) Uani 1 1 d . . . H24A H 1.5499 -0.0516 0.4001 0.046 Uiso 1 1 calc R . . N2 N 1.4513(8) -0.1727(5) 0.4659(5) 0.045(2) Uani 0.552(8) 1 d P . . H2B H 1.5424 -0.1803 0.4641 0.054 Uiso 0.552(8) 1 calc PR . . H2C H 1.4033 -0.2071 0.4862 0.054 Uiso 0.552(8) 1 calc PR . . N1 N 1.5464(10) 0.3075(6) 0.2270(7) 0.046(3) Uani 0.448(8) 1 d P . . H1A H 1.5744 0.3472 0.2568 0.055 Uiso 0.448(8) 1 calc PR . . H1B H 1.5777 0.3001 0.1826 0.055 Uiso 0.448(8) 1 calc PR . . 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 Fe2 0.0161(3) 0.0203(3) 0.0199(3) -0.0018(2) 0.0029(2) -0.0015(2) Fe1 0.0165(3) 0.0235(3) 0.0221(3) -0.0004(2) 0.0002(2) -0.0031(2) S2 0.0193(5) 0.0254(6) 0.0204(5) -0.0014(4) 0.0042(4) -0.0036(4) S1 0.0223(5) 0.0217(5) 0.0249(5) 0.0023(4) 0.0028(4) -0.0029(4) P1 0.0174(5) 0.0194(5) 0.0199(5) -0.0020(4) 0.0025(4) -0.0019(4) O2 0.0262(17) 0.056(3) 0.057(2) 0.0013(19) 0.0135(17) -0.0022(17) C9 0.0180(18) 0.018(2) 0.027(2) 0.0029(16) 0.0008(16) 0.0018(15) C20 0.0199(19) 0.026(2) 0.0205(19) -0.0032(17) 0.0052(15) -0.0047(16) O4 0.0344(19) 0.076(3) 0.047(2) -0.020(2) 0.0247(18) -0.0149(19) O3 0.040(2) 0.050(3) 0.059(2) 0.022(2) -0.0082(18) -0.0018(18) O5 0.051(2) 0.0256(19) 0.052(2) 0.0019(17) 0.0046(17) 0.0079(17) C21 0.028(2) 0.031(3) 0.028(2) 0.0062(19) 0.0035(18) -0.0068(19) C23 0.021(2) 0.023(2) 0.036(2) 0.0105(19) 0.0012(18) -0.0032(17) O1 0.0350(19) 0.048(2) 0.048(2) -0.0188(19) 0.0064(16) -0.0056(17) C8 0.025(2) 0.030(3) 0.032(2) -0.0055(19) -0.0001(18) 0.0026(18) C15 0.026(2) 0.034(3) 0.025(2) -0.0039(19) 0.0039(17) -0.0004(19) C13 0.033(2) 0.033(3) 0.030(2) 0.004(2) 0.0049(19) -0.006(2) C3 0.022(2) 0.034(3) 0.026(2) 0.0051(19) -0.0030(17) -0.0043(18) C7 0.023(2) 0.032(3) 0.027(2) -0.0104(19) 0.0034(17) 0.0001(18) C2 0.024(2) 0.033(3) 0.027(2) -0.0036(19) 0.0024(18) -0.0015(18) C12 0.032(2) 0.028(3) 0.040(3) 0.009(2) 0.004(2) -0.006(2) C1 0.020(2) 0.036(3) 0.026(2) -0.0030(19) 0.0029(17) -0.0051(18) C22 0.024(2) 0.021(2) 0.022(2) -0.0024(16) -0.0019(16) -0.0050(17) C4 0.023(2) 0.038(3) 0.035(3) -0.010(2) 0.0023(19) -0.0124(19) C5 0.021(2) 0.029(2) 0.028(2) -0.0062(18) 0.0035(17) 0.0004(17) C6 0.032(2) 0.021(2) 0.037(3) -0.0029(19) -0.002(2) 0.0051(18) C10 0.032(2) 0.022(2) 0.033(2) -0.0015(19) 0.0037(19) -0.0016(18) C19 0.027(2) 0.028(2) 0.028(2) -0.0020(18) 0.0096(18) -0.0050(18) C14 0.022(2) 0.025(2) 0.028(2) -0.0043(18) 0.0044(17) -0.0041(17) C18 0.040(2) 0.023(2) 0.034(2) -0.0024(19) 0.014(2) -0.006(2) C16 0.035(2) 0.050(3) 0.019(2) -0.007(2) 0.0018(18) -0.009(2) C26 0.042(3) 0.029(3) 0.033(2) 0.011(2) 0.002(2) -0.013(2) C11 0.041(3) 0.021(2) 0.040(3) -0.004(2) 0.005(2) -0.008(2) C17 0.038(3) 0.038(3) 0.027(2) -0.012(2) 0.012(2) -0.009(2) C25 0.042(3) 0.028(3) 0.043(3) 0.013(2) -0.009(2) -0.002(2) C24 0.029(2) 0.034(3) 0.048(3) 0.013(2) -0.001(2) 0.004(2) N2 0.024(4) 0.036(5) 0.070(6) 0.020(4) 0.002(4) 0.005(3) N1 0.041(6) 0.038(6) 0.067(7) -0.010(5) 0.032(5) -0.022(5) _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 Fe2 C5 1.772(5) . ? Fe2 C4 1.775(5) . ? Fe2 P1 2.2501(11) . ? Fe2 S1 2.2638(12) . ? Fe2 S2 2.2679(12) . ? Fe2 Fe1 2.5254(8) . ? Fe1 C2 1.783(5) . ? Fe1 C3 1.798(5) . ? Fe1 C1 1.809(5) . ? Fe1 S2 2.2596(11) . ? Fe1 S1 2.2677(12) . ? S2 C7 1.831(4) . ? S1 C6 1.834(5) . ? P1 C22 1.823(4) . ? P1 C9 1.829(4) . ? P1 C20 1.844(4) . ? O2 C2 1.159(5) . ? C9 C14 1.389(6) . ? C9 C10 1.391(6) . ? C20 C19 1.382(6) . ? C20 C15 1.401(6) . ? O4 C4 1.140(6) . ? O3 C3 1.144(5) . ? O5 C5 1.149(5) . ? C21 C26 1.377(6) . ? C21 C22 1.393(6) . ? C21 H22A 0.9300 . ? C23 C24 1.383(6) . ? C23 C22 1.403(6) . ? C23 H23A 0.9300 . ? O1 C1 1.132(5) . ? C8 C7 1.504(6) . ? C8 C6 1.512(6) . ? C8 H21A 0.9700 . ? C8 H21B 0.9700 . ? C15 C16 1.385(6) . ? C15 H20A 0.9300 . ? C13 C14 1.381(6) . ? C13 C12 1.388(7) . ? C13 H19A 0.9300 . ? C7 H17A 0.9700 . ? C7 H17B 0.9700 . ? C12 N1 1.307(10) . ? C12 C11 1.375(7) . ? C6 H10A 0.9700 . ? C6 H10B 0.9700 . ? C10 C11 1.390(6) . ? C10 H9A 0.9300 . ? C19 C18 1.387(6) . ? C19 H8A 0.9300 . ? C14 H7A 0.9300 . ? C18 C17 1.408(6) . ? C18 H6A 0.9300 . ? C16 C17 1.379(7) . ? C16 H5A 0.9300 . ? C26 C25 1.402(7) . ? C26 H4A 0.9300 . ? C11 H3A 0.9300 . ? C17 H2A 0.9300 . ? C25 N2 1.332(8) . ? C25 C24 1.396(7) . ? C24 H24A 0.9300 . ? N2 H2B 0.8600 . ? N2 H2C 0.8600 . ? N1 H1A 0.8600 . ? N1 H1B 0.8600 . ? 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 Fe2 C4 90.0(2) . . ? C5 Fe2 P1 96.55(13) . . ? C4 Fe2 P1 95.47(14) . . ? C5 Fe2 S1 151.67(13) . . ? C4 Fe2 S1 85.73(16) . . ? P1 Fe2 S1 111.73(4) . . ? C5 Fe2 S2 89.07(14) . . ? C4 Fe2 S2 157.52(14) . . ? P1 Fe2 S2 106.94(4) . . ? S1 Fe2 S2 84.47(4) . . ? C5 Fe2 Fe1 97.66(13) . . ? C4 Fe2 Fe1 101.99(14) . . ? P1 Fe2 Fe1 157.39(4) . . ? S1 Fe2 Fe1 56.20(3) . . ? S2 Fe2 Fe1 55.94(3) . . ? C2 Fe1 C3 93.8(2) . . ? C2 Fe1 C1 100.4(2) . . ? C3 Fe1 C1 100.7(2) . . ? C2 Fe1 S2 158.58(15) . . ? C3 Fe1 S2 86.70(14) . . ? C1 Fe1 S2 100.56(14) . . ? C2 Fe1 S1 87.09(15) . . ? C3 Fe1 S1 157.68(15) . . ? C1 Fe1 S1 101.03(15) . . ? S2 Fe1 S1 84.58(4) . . ? C2 Fe1 Fe2 102.95(14) . . ? C3 Fe1 Fe2 102.24(14) . . ? C1 Fe1 Fe2 145.83(14) . . ? S2 Fe1 Fe2 56.26(3) . . ? S1 Fe1 Fe2 56.06(3) . . ? C7 S2 Fe1 108.46(15) . . ? C7 S2 Fe2 116.94(15) . . ? Fe1 S2 Fe2 67.81(3) . . ? C6 S1 Fe2 116.54(16) . . ? C6 S1 Fe1 109.69(16) . . ? Fe2 S1 Fe1 67.74(4) . . ? C22 P1 C9 103.00(19) . . ? C22 P1 C20 103.07(19) . . ? C9 P1 C20 101.19(19) . . ? C22 P1 Fe2 116.25(13) . . ? C9 P1 Fe2 117.65(13) . . ? C20 P1 Fe2 113.55(13) . . ? C14 C9 C10 117.4(4) . . ? C14 C9 P1 120.0(3) . . ? C10 C9 P1 122.5(3) . . ? C19 C20 C15 118.8(4) . . ? C19 C20 P1 120.3(3) . . ? C15 C20 P1 120.6(3) . . ? C26 C21 C22 120.8(4) . . ? C26 C21 H22A 119.6 . . ? C22 C21 H22A 119.6 . . ? C24 C23 C22 120.8(4) . . ? C24 C23 H23A 119.6 . . ? C22 C23 H23A 119.6 . . ? C7 C8 C6 115.6(4) . . ? C7 C8 H21A 108.4 . . ? C6 C8 H21A 108.4 . . ? C7 C8 H21B 108.4 . . ? C6 C8 H21B 108.4 . . ? H21A C8 H21B 107.5 . . ? C16 C15 C20 120.0(4) . . ? C16 C15 H20A 120.0 . . ? C20 C15 H20A 120.0 . . ? C14 C13 C12 121.4(4) . . ? C14 C13 H19A 119.3 . . ? C12 C13 H19A 119.3 . . ? O3 C3 Fe1 177.3(4) . . ? C8 C7 S2 116.6(3) . . ? C8 C7 H17A 108.1 . . ? S2 C7 H17A 108.1 . . ? C8 C7 H17B 108.1 . . ? S2 C7 H17B 108.1 . . ? H17A C7 H17B 107.3 . . ? O2 C2 Fe1 178.0(4) . . ? N1 C12 C11 117.5(6) . . ? N1 C12 C13 124.9(6) . . ? C11 C12 C13 117.4(4) . . ? O1 C1 Fe1 178.3(4) . . ? C21 C22 C23 118.5(4) . . ? C21 C22 P1 119.0(3) . . ? C23 C22 P1 122.4(3) . . ? O4 C4 Fe2 177.8(4) . . ? O5 C5 Fe2 176.7(4) . . ? C8 C6 S1 116.7(3) . . ? C8 C6 H10A 108.1 . . ? S1 C6 H10A 108.1 . . ? C8 C6 H10B 108.1 . . ? S1 C6 H10B 108.1 . . ? H10A C6 H10B 107.3 . . ? C11 C10 C9 120.7(4) . . ? C11 C10 H9A 119.7 . . ? C9 C10 H9A 119.7 . . ? C20 C19 C18 121.6(4) . . ? C20 C19 H8A 119.2 . . ? C18 C19 H8A 119.2 . . ? C13 C14 C9 121.2(4) . . ? C13 C14 H7A 119.4 . . ? C9 C14 H7A 119.4 . . ? C19 C18 C17 119.1(5) . . ? C19 C18 H6A 120.4 . . ? C17 C18 H6A 120.4 . . ? C17 C16 C15 121.0(4) . . ? C17 C16 H5A 119.5 . . ? C15 C16 H5A 119.5 . . ? C21 C26 C25 120.9(4) . . ? C21 C26 H4A 119.6 . . ? C25 C26 H4A 119.6 . . ? C12 C11 C10 121.8(4) . . ? C12 C11 H3A 119.1 . . ? C10 C11 H3A 119.1 . . ? C16 C17 C18 119.4(4) . . ? C16 C17 H2A 120.3 . . ? C18 C17 H2A 120.3 . . ? N2 C25 C24 125.2(6) . . ? N2 C25 C26 116.2(5) . . ? C24 C25 C26 118.5(4) . . ? C23 C24 C25 120.5(5) . . ? C23 C24 H24A 119.7 . . ? C25 C24 H24A 119.7 . . ? C25 N2 H2B 120.0 . . ? C25 N2 H2C 120.0 . . ? H2B N2 H2C 120.0 . . ? C12 N1 H1A 120.0 . . ? C12 N1 H1B 120.0 . . ? H1A N1 H1B 120.0 . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.995 _refine_diff_density_min -1.036 _refine_diff_density_rms 0.244