# 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_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Prof. Nanhai Singh' _publ_contact_author_email nsingh@bhu.ac.in _publ_section_title ; Enhanced light harvesting efficiencies of bis(ferrocenylmethyl) based sulfur rich sensitizers used in dye sensitized TiO2 solar cells ; _publ_author_name 'Nanhai Singh' # Attachment '- Structure_1_and_2.cif' data_1 _database_code_depnum_ccdc_archive 'CCDC 757585' #TrackingRef '- Structure_1_and_2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C23 H22 Fe2 S3' _chemical_formula_sum 'C23 H22 Fe2 S3' _chemical_formula_weight 506.29 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' 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 orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_int_tables_number 60 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y, z-1/2' _cell_length_a 7.7164(3) _cell_length_b 10.3973(4) _cell_length_c 26.4771(15) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2124.25(17) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 7613 _cell_measurement_theta_min 2.3015 _cell_measurement_theta_max 28.9211 _exptl_crystal_description needle _exptl_crystal_colour auburn _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.583 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1040 _exptl_absorpt_coefficient_mu 1.667 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5552 _exptl_absorpt_correction_T_max 0.8510 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _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 'Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.0938 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7611 _diffrn_reflns_av_R_equivalents 0.0204 _diffrn_reflns_av_sigmaI/netI 0.0309 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 3.06 _diffrn_reflns_theta_max 29.00 _reflns_number_total 2456 _reflns_number_gt 1525 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Oxford Diffraction Ltd' _computing_cell_refinement 'Oxford Diffraction Ltd' _computing_data_reduction 'Oxford Diffraction Ltd' _computing_structure_solution ; SHELXS97 -Program for Crystal Structure Solution (Release 97-2). Sheldrick, G.M., Institut f\"ur Anorganische Chemie der Universit\"at, Tammanstrasse 4, D-3400 G\"ottingen, Germany, 1998 ; _computing_structure_refinement ; SHELXL97 -Program for Crystal Structure Analysis (Release 97-2). Sheldrick, G.M., Institut f\"ur Anorganische Chemie der Universit\"at, Tammanstrasse 4, D-3400 G\"ottingen, Germany, 1998 ; _computing_molecular_graphics 'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565' _computing_publication_material ; WinGX publication routines, Farrugia, L. J., J. Appl. Crystallogr., 1999, 32, 837-838 ; _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^)+(0.0683P)^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 2456 _refine_ls_number_parameters 190 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0757 _refine_ls_R_factor_gt 0.0439 _refine_ls_wR_factor_ref 0.1198 _refine_ls_wR_factor_gt 0.1115 _refine_ls_goodness_of_fit_ref 0.985 _refine_ls_restrained_S_all 0.985 _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 Fe Fe 0.98736(5) 0.36728(4) 0.095955(18) 0.05287(19) Uani 1 1 d . . . C1 C 0.8464(6) 0.2347(5) 0.1338(2) 0.0991(15) Uani 1 1 d . A . H1 H 0.8594 0.2138 0.1678 0.119 Uiso 1 1 calc R . . C2 C 0.9330(6) 0.1775(4) 0.0935(4) 0.126(3) Uani 1 1 d . A . H2 H 1.0139 0.1114 0.0953 0.151 Uiso 1 1 calc R . . C3 C 0.8745(10) 0.2390(8) 0.0495(2) 0.133(2) Uani 1 1 d . A . H3 H 0.9099 0.2220 0.0166 0.160 Uiso 1 1 calc R . . C4 C 0.7537(7) 0.3300(5) 0.0645(2) 0.1014(15) Uani 1 1 d . A . H4 H 0.6926 0.3844 0.0430 0.122 Uiso 1 1 calc R . . C5 C 0.7394(5) 0.3266(4) 0.1148(2) 0.0866(12) Uani 1 1 d . A . H5 H 0.6672 0.3792 0.1338 0.104 Uiso 1 1 calc R . . C6 C 1.049(3) 0.535(3) 0.1229(13) 0.064(8) Uani 0.50 1 d P A 1 H6 H 0.9774 0.5762 0.1460 0.077 Uiso 0.50 1 calc PR A 1 C7 C 1.050(2) 0.5590(13) 0.0731(6) 0.042(2) Uani 0.50 1 d P A 1 H7 H 0.9867 0.6210 0.0557 0.051 Uiso 0.50 1 calc PR A 1 C8 C 1.176(2) 0.4639(19) 0.0516(7) 0.046(3) Uani 0.50 1 d P A 1 H8 H 1.2010 0.4523 0.0176 0.056 Uiso 0.50 1 calc PR A 1 C9 C 1.249(2) 0.395(2) 0.0919(5) 0.043(4) Uani 0.50 1 d P A 1 H9 H 1.3349 0.3327 0.0893 0.052 Uiso 0.50 1 calc PR A 1 C10 C 1.172(3) 0.437(2) 0.1359(6) 0.039(3) Uani 0.50 1 d P A 1 C11 C 1.2183(15) 0.3800(9) 0.1900(5) 0.078(3) Uani 0.50 1 d P A 1 H11A H 1.2769 0.2979 0.1867 0.093 Uiso 0.50 1 calc PR A 1 H11B H 1.1138 0.3677 0.2098 0.093 Uiso 0.50 1 calc PR A 1 S1 S 1.3608(8) 0.4986(5) 0.22026(19) 0.0974(15) Uani 0.50 1 d P . 1 C6A C 1.055(3) 0.544(3) 0.1290(12) 0.056(6) Uani 0.50 1 d P A 2 H6A H 0.9865 0.6058 0.1449 0.068 Uiso 0.50 1 calc PR A 2 C7A C 1.081(3) 0.5282(16) 0.0755(11) 0.089(8) Uani 0.50 1 d P A 2 H7A H 1.0214 0.5736 0.0507 0.107 Uiso 0.50 1 calc PR A 2 C8A C 1.194(4) 0.445(3) 0.0667(7) 0.101(13) Uani 0.50 1 d P A 2 H8A H 1.2389 0.4254 0.0350 0.121 Uiso 0.50 1 calc PR A 2 C9A C 1.243(3) 0.387(3) 0.1123(7) 0.057(4) Uani 0.50 1 d P A 2 H9A H 1.3213 0.3193 0.1156 0.068 Uiso 0.50 1 calc PR A 2 C10A C 1.155(3) 0.448(2) 0.1523(5) 0.039(3) Uani 0.50 1 d P A 2 C11A C 1.1604(15) 0.4298(10) 0.2039(5) 0.081(3) Uani 0.50 1 d P A 2 H11C H 1.1846 0.3398 0.2105 0.097 Uiso 0.50 1 calc PR A 2 H11D H 1.0465 0.4484 0.2176 0.097 Uiso 0.50 1 calc PR A 2 S1A S 1.3169(8) 0.5253(5) 0.23724(19) 0.0879(12) Uani 0.50 1 d P . 2 S2 S 1.5000 0.26156(17) 0.2500 0.1251(8) Uani 1 2 d S . . C12 C 1.5272(10) 0.4123(5) 0.2489(4) 0.0550(15) Uiso 0.50 1 d P . . 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 Fe 0.0406(2) 0.0419(3) 0.0762(4) -0.0041(2) 0.0018(2) -0.00535(18) C1 0.081(3) 0.091(3) 0.125(4) 0.043(3) -0.020(3) -0.046(3) C2 0.063(3) 0.042(2) 0.274(9) -0.022(3) 0.012(4) -0.013(2) C3 0.134(5) 0.142(5) 0.124(5) -0.064(4) 0.041(4) -0.099(5) C4 0.082(3) 0.106(3) 0.117(4) 0.027(3) -0.044(3) -0.047(3) C5 0.0448(18) 0.087(3) 0.128(4) 0.001(3) 0.008(2) -0.015(2) C6 0.044(8) 0.039(7) 0.11(2) -0.023(9) -0.020(9) 0.013(6) C7 0.053(4) 0.015(4) 0.059(6) 0.010(4) -0.026(4) 0.001(4) C8 0.050(4) 0.051(5) 0.038(10) -0.001(7) 0.008(6) -0.015(4) C9 0.036(4) 0.052(5) 0.041(11) 0.002(9) 0.017(7) -0.002(3) C10 0.049(7) 0.054(7) 0.015(8) -0.004(6) 0.003(7) -0.010(5) C11 0.088(8) 0.070(6) 0.075(7) 0.000(6) -0.026(6) -0.013(5) S1 0.121(4) 0.071(2) 0.100(4) -0.0081(19) -0.064(3) 0.0189(18) C6A 0.060(9) 0.053(9) 0.056(8) -0.020(7) 0.001(7) -0.019(7) C7A 0.106(16) 0.043(12) 0.119(13) 0.042(10) -0.049(11) -0.008(8) C8A 0.13(2) 0.14(2) 0.028(13) -0.009(10) 0.017(10) -0.096(17) C9A 0.044(5) 0.060(7) 0.067(14) -0.014(10) 0.014(9) -0.008(4) C10A 0.039(4) 0.054(5) 0.024(9) -0.008(7) 0.004(7) -0.005(4) C11A 0.078(7) 0.078(8) 0.087(9) 0.011(6) -0.011(6) -0.018(5) S1A 0.105(3) 0.076(2) 0.083(3) -0.0115(16) -0.035(2) 0.0141(18) S2 0.172(2) 0.0759(10) 0.1276(16) 0.000 -0.0048(13) 0.000 _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 Fe C7A 1.90(2) . ? Fe C10 1.92(2) . ? Fe C6 1.94(3) . ? Fe C8A 1.95(2) . ? Fe C3 2.012(4) . ? Fe C2 2.018(4) . ? Fe C5 2.022(3) . ? Fe C1 2.022(3) . ? Fe C4 2.024(4) . ? Fe C9A 2.03(2) . ? Fe C9 2.045(18) . ? Fe C6A 2.10(3) . ? C1 C5 1.360(6) . ? C1 C2 1.394(7) . ? C1 H1 0.9300 . ? C2 C3 1.403(8) . ? C2 H2 0.9300 . ? C3 C4 1.386(7) . ? C3 H3 0.9300 . ? C4 C5 1.336(7) . ? C4 H4 0.9300 . ? C5 H5 0.9300 . ? C6 C7 1.34(4) . ? C6 C10 1.44(3) . ? C6 H6 0.9300 . ? C7 C8 1.50(2) . ? C7 H7 0.9300 . ? C8 C9 1.40(2) . ? C8 H8 0.9300 . ? C9 C10 1.378(17) . ? C9 H9 0.9300 . ? C10 C11 1.59(2) . ? C11 S1 1.837(12) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? S1 C12 1.489(10) 4_855 ? S1 C12 1.740(9) . ? C6A C10A 1.41(3) . ? C6A C7A 1.44(5) . ? C6A H6A 0.9300 . ? C7A C8A 1.25(3) . ? C7A H7A 0.9300 . ? C8A C9A 1.40(2) . ? C8A H8A 0.9300 . ? C9A C10A 1.409(18) . ? C9A H9A 0.9300 . ? C10A C11A 1.38(2) . ? C11A S1A 1.796(13) . ? C11A H11C 0.9700 . ? C11A H11D 0.9700 . ? S1A C12 1.721(9) 4_855 ? S1A C12 2.027(9) . ? S2 C12 1.582(5) 4_855 ? S2 C12 1.582(5) . ? C12 C12 0.423(15) 4_855 ? C12 S1 1.489(10) 4_855 ? C12 S1A 1.721(9) 4_855 ? 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 C7A Fe C10 62.8(10) . . ? C7A Fe C6 39.0(12) . . ? C10 Fe C6 43.7(9) . . ? C7A Fe C8A 37.8(9) . . ? C10 Fe C8A 56.9(8) . . ? C6 Fe C8A 64.7(11) . . ? C7A Fe C3 125.0(9) . . ? C10 Fe C3 155.3(7) . . ? C6 Fe C3 157.7(9) . . ? C8A Fe C3 112.8(7) . . ? C7A Fe C2 158.4(10) . . ? C10 Fe C2 122.7(8) . . ? C6 Fe C2 160.1(10) . . ? C8A Fe C2 124.3(9) . . ? C3 Fe C2 40.7(2) . . ? C7A Fe C5 127.9(7) . . ? C10 Fe C5 130.3(5) . . ? C6 Fe C5 109.2(8) . . ? C8A Fe C5 163.6(9) . . ? C3 Fe C5 66.6(2) . . ? C2 Fe C5 66.86(19) . . ? C7A Fe C1 161.0(9) . . ? C10 Fe C1 112.5(6) . . ? C6 Fe C1 124.1(10) . . ? C8A Fe C1 157.0(10) . . ? C3 Fe C1 67.6(2) . . ? C2 Fe C1 40.4(2) . . ? C5 Fe C1 39.31(17) . . ? C7A Fe C4 113.0(6) . . ? C10 Fe C4 164.2(6) . . ? C6 Fe C4 122.8(7) . . ? C8A Fe C4 130.2(7) . . ? C3 Fe C4 40.2(2) . . ? C2 Fe C4 67.3(2) . . ? C5 Fe C4 38.58(19) . . ? C1 Fe C4 66.08(18) . . ? C7A Fe C9A 66.6(9) . . ? C10 Fe C9A 28.5(9) . . ? C6 Fe C9A 66.0(10) . . ? C8A Fe C9A 41.2(7) . . ? C3 Fe C9A 128.1(7) . . ? C2 Fe C9A 107.9(8) . . ? C5 Fe C9A 152.7(5) . . ? C1 Fe C9A 119.1(6) . . ? C4 Fe C9A 166.6(6) . . ? C7A Fe C9 58.9(8) . . ? C10 Fe C9 40.5(5) . . ? C6 Fe C9 69.5(9) . . ? C8A Fe C9 27.2(9) . . ? C3 Fe C9 119.3(6) . . ? C2 Fe C9 110.1(6) . . ? C5 Fe C9 168.0(4) . . ? C1 Fe C9 130.9(5) . . ? C4 Fe C9 152.4(5) . . ? C9A Fe C9 15.5(6) . . ? C7A Fe C6A 41.8(12) . . ? C10 Fe C6A 41.9(10) . . ? C6 Fe C6A 3.1(16) . . ? C8A Fe C6A 66.3(11) . . ? C3 Fe C6A 160.3(8) . . ? C2 Fe C6A 157.0(8) . . ? C5 Fe C6A 108.4(7) . . ? C1 Fe C6A 121.6(7) . . ? C4 Fe C6A 124.1(7) . . ? C9A Fe C6A 65.3(10) . . ? C9 Fe C6A 69.6(9) . . ? C5 C1 C2 107.8(5) . . ? C5 C1 Fe 70.3(2) . . ? C2 C1 Fe 69.7(2) . . ? C5 C1 H1 126.1 . . ? C2 C1 H1 126.1 . . ? Fe C1 H1 125.5 . . ? C1 C2 C3 106.7(5) . . ? C1 C2 Fe 70.0(2) . . ? C3 C2 Fe 69.4(2) . . ? C1 C2 H2 126.6 . . ? C3 C2 H2 126.6 . . ? Fe C2 H2 125.6 . . ? C4 C3 C2 106.9(5) . . ? C4 C3 Fe 70.4(2) . . ? C2 C3 Fe 69.9(3) . . ? C4 C3 H3 126.6 . . ? C2 C3 H3 126.6 . . ? Fe C3 H3 124.8 . . ? C5 C4 C3 108.8(5) . . ? C5 C4 Fe 70.6(2) . . ? C3 C4 Fe 69.5(3) . . ? C5 C4 H4 125.6 . . ? C3 C4 H4 125.6 . . ? Fe C4 H4 125.9 . . ? C4 C5 C1 109.8(4) . . ? C4 C5 Fe 70.8(2) . . ? C1 C5 Fe 70.4(2) . . ? C4 C5 H5 125.1 . . ? C1 C5 H5 125.1 . . ? Fe C5 H5 125.3 . . ? C7 C6 C10 111(2) . . ? C7 C6 Fe 79.0(17) . . ? C10 C6 Fe 67.3(14) . . ? C7 C6 H6 124.3 . . ? C10 C6 H6 124.3 . . ? Fe C6 H6 120.8 . . ? C6 C7 C8 104.6(15) . . ? C6 C7 Fe 63.0(14) . . ? C8 C7 Fe 68.8(9) . . ? C6 C7 H7 127.7 . . ? C8 C7 H7 127.7 . . ? Fe C7 H7 131.9 . . ? C9 C8 C7 108.0(16) . . ? C9 C8 Fe 67.4(11) . . ? C7 C8 Fe 70.0(9) . . ? C9 C8 H8 126.0 . . ? C7 C8 H8 126.0 . . ? Fe C8 H8 128.2 . . ? C10 C9 C8 108.1(19) . . ? C10 C9 Fe 64.8(11) . . ? C8 C9 Fe 73.4(11) . . ? C10 C9 H9 125.9 . . ? C8 C9 H9 125.9 . . ? Fe C9 H9 127.3 . . ? C9 C10 C6 108(2) . . ? C9 C10 C11 123.4(17) . . ? C6 C10 C11 128.8(18) . . ? C9 C10 Fe 74.7(11) . . ? C6 C10 Fe 69.0(16) . . ? C11 C10 Fe 121.5(13) . . ? C10 C11 S1 106.1(10) . . ? C10 C11 H11A 110.5 . . ? S1 C11 H11A 110.5 . . ? C10 C11 H11B 110.5 . . ? S1 C11 H11B 110.5 . . ? H11A C11 H11B 108.7 . . ? C12 S1 C11 100.5(5) 4_855 . ? C12 S1 C11 106.6(5) . . ? C10A C6A C7A 106(2) . . ? C10A C6A Fe 72.2(15) . . ? C7A C6A Fe 61.5(14) . . ? C10A C6A H6A 127.2 . . ? C7A C6A H6A 127.2 . . ? Fe C6A H6A 130.3 . . ? C8A C7A C6A 111(2) . . ? C8A C7A Fe 73.3(14) . . ? C6A C7A Fe 76.7(15) . . ? C8A C7A H7A 124.4 . . ? C6A C7A H7A 124.4 . . ? Fe C7A H7A 117.3 . . ? C7A C8A C9A 109(2) . . ? C7A C8A Fe 68.9(15) . . ? C9A C8A Fe 72.5(12) . . ? C7A C8A H8A 125.5 . . ? C9A C8A H8A 125.5 . . ? Fe C8A H8A 124.7 . . ? C8A C9A C10A 109(2) . . ? C8A C9A Fe 66.3(13) . . ? C10A C9A Fe 74.7(12) . . ? C8A C9A H9A 125.6 . . ? C10A C9A H9A 125.6 . . ? Fe C9A H9A 124.9 . . ? C11A C10A C6A 123(2) . . ? C11A C10A C9A 132(2) . . ? C6A C10A C9A 104.9(19) . . ? C11A C10A Fe 130.7(14) . . ? C6A C10A Fe 69.1(15) . . ? C9A C10A Fe 66.0(10) . . ? C10A C11A S1A 115.5(12) . . ? C10A C11A H11C 108.4 . . ? S1A C11A H11C 108.4 . . ? C10A C11A H11D 108.4 . . ? S1A C11A H11D 108.4 . . ? H11C C11A H11D 107.5 . . ? C12 S1A C11A 101.4(5) 4_855 . ? C11A S1A C12 107.0(4) . . ? C12 C12 S1 120(2) 4_855 4_855 ? C12 C12 S2 82.3(3) 4_855 . ? S1 C12 S2 131.6(7) 4_855 . ? C12 C12 S1A 131.6(14) 4_855 4_855 ? S2 C12 S1A 139.9(6) . 4_855 ? C12 C12 S1 48(2) 4_855 . ? S1 C12 S1 110.9(5) 4_855 . ? S2 C12 S1 114.9(5) . . ? S1A C12 S1 104.9(3) 4_855 . ? S1 C12 S1A 101.5(3) 4_855 . ? S2 C12 S1A 118.1(5) . . ? S1A C12 S1A 101.3(5) 4_855 . ? _diffrn_measured_fraction_theta_max 0.867 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.969 _refine_diff_density_max 0.435 _refine_diff_density_min -0.572 _refine_diff_density_rms 0.057 #END data_2 _database_code_depnum_ccdc_archive 'CCDC 797328' #TrackingRef '- Structure_1_and_2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C22 H22 Fe2 S2' _chemical_melting_point ? _chemical_formula_weight 462.24 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' O O 0.0106 0.0060 '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 'P 21/n' _symmetry_int_tables_number 14 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 15.2562(5) _cell_length_b 5.8414(2) _cell_length_c 22.5724(6) _cell_angle_alpha 90.00 _cell_angle_beta 98.080(3) _cell_angle_gamma 90.00 _cell_volume 1991.63(11) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 2471 _cell_measurement_theta_min 2.1050 _cell_measurement_theta_max 28.6443 _exptl_crystal_description block _exptl_crystal_colour 'light yellow' _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.542 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 952.0 _exptl_absorpt_coefficient_mu 1.669 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.677 _exptl_absorpt_correction_T_max 0.846 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Eos' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.0938 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5685 _diffrn_reflns_av_R_equivalents 0.0180 _diffrn_reflns_av_sigmaI/netI 0.0571 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 3 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 2.70 _diffrn_reflns_theta_max 28.51 _reflns_number_total 5051 _reflns_number_gt 2422 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Oxford Diff. Ltd.' _computing_cell_refinement 'Oxford Diff. Ltd.' _computing_data_reduction 'Oxford Diff. Ltd.' _computing_structure_solution ; SHELXS97 -Program for Crystal Structure Solution (Release 97-2). Sheldrick, G.M., Institut f\"ur Anorganische Chemie der Universit\"at, Tammanstrasse 4, D-3400 G\"ottingen, Germany, 1998 ; _computing_structure_refinement ; SHELXL97 -Program for Crystal Structure Analysis (Release 97-2). Sheldrick, G.M., Institut f\"ur Anorganische Chemie der Universit\"at, Tammanstrasse 4, D-3400 G\"ottingen, Germany, 1998 ; _computing_molecular_graphics 'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565' _computing_publication_material ; WinGX publication routines, Farrugia, L. J., J. Appl. Crystallogr., 1999, 32, 837-838 ; _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^)+(0.0362P)^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 3945 _refine_ls_number_parameters 235 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0686 _refine_ls_R_factor_gt 0.0348 _refine_ls_wR_factor_ref 0.0720 _refine_ls_wR_factor_gt 0.0672 _refine_ls_goodness_of_fit_ref 0.850 _refine_ls_restrained_S_all 0.850 _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 C20 C 0.4886(4) 0.8127(6) 0.1486(4) 0.1021(19) Uani 1 1 d . . . H20 H 0.4744 0.9654 0.1540 0.122 Uiso 1 1 calc R . . S1 S 0.10972(6) 0.55327(17) 0.10431(4) 0.0639(3) Uani 1 1 d . . . S2 S 0.09963(6) 0.21365(16) 0.08640(3) 0.0580(2) Uani 1 1 d . . . C19 C 0.5425(3) 0.6745(13) 0.18798(19) 0.0930(15) Uani 1 1 d . . . H19 H 0.5712 0.7176 0.2254 0.112 Uiso 1 1 calc R . . C22 C 0.4960(4) 0.4678(10) 0.1095(3) 0.0957(17) Uani 1 1 d . . . H22 H 0.4874 0.3434 0.0836 0.115 Uiso 1 1 calc R . . C21 C 0.4601(3) 0.6759(14) 0.0993(2) 0.1020(18) Uani 1 1 d . . . H21 H 0.4226 0.7209 0.0652 0.122 Uiso 1 1 calc R . . C15 C 0.3720(2) 0.5019(6) 0.25292(13) 0.0552(9) Uani 1 1 d . . . H15 H 0.4017 0.5399 0.2905 0.066 Uiso 1 1 calc R . . Fe1 Fe 0.42000(3) 0.53949(7) 0.173251(17) 0.03809(12) Uani 1 1 d . . . Fe2 Fe 0.20494(3) 0.23404(7) -0.102580(17) 0.04207(13) Uani 1 1 d . . . C13 C 0.28557(17) 0.5257(5) 0.16228(11) 0.0363(7) Uani 1 1 d . . . C4 C 0.17709(19) 0.2633(5) -0.01759(11) 0.0396(7) Uani 1 1 d . . . C3 C 0.1942(2) 0.4804(5) -0.04098(12) 0.0502(8) Uani 1 1 d . . . H3 H 0.1548 0.6028 -0.0456 0.060 Uiso 1 1 calc R . . C17 C 0.32228(19) 0.3023(5) 0.16883(13) 0.0442(7) Uani 1 1 d . . . H17 H 0.3128 0.1850 0.1408 0.053 Uiso 1 1 calc R . . C14 C 0.31642(19) 0.6485(5) 0.21477(12) 0.0441(7) Uani 1 1 d . . . H14 H 0.3026 0.7993 0.2228 0.053 Uiso 1 1 calc R . . C5 C 0.2540(2) 0.1293(6) -0.01852(12) 0.0509(8) Uani 1 1 d . . . H5 H 0.2615 -0.0217 -0.0057 0.061 Uiso 1 1 calc R . . C1 C 0.3180(2) 0.2653(7) -0.04243(13) 0.0598(9) Uani 1 1 d . . . H1 H 0.3747 0.2198 -0.0481 0.072 Uiso 1 1 calc R . . C2 C 0.2797(2) 0.4814(6) -0.05592(13) 0.0608(10) Uani 1 1 d . . . H2 H 0.3069 0.6044 -0.0721 0.073 Uiso 1 1 calc R . . C12 C 0.2279(2) 0.6170(5) 0.10904(13) 0.0508(8) Uani 1 1 d . . . H12A H 0.2488 0.5566 0.0735 0.061 Uiso 1 1 calc R . . H12B H 0.2351 0.7819 0.1084 0.061 Uiso 1 1 calc R . . C16 C 0.3750(2) 0.2887(6) 0.22450(14) 0.0551(9) Uani 1 1 d . . . H16 H 0.4066 0.1609 0.2400 0.066 Uiso 1 1 calc R . . C11 C 0.0944(2) 0.1901(6) 0.00509(12) 0.0516(8) Uani 1 1 d . . . H11A H 0.0820 0.0323 -0.0066 0.062 Uiso 1 1 calc R . . H11B H 0.0457 0.2830 -0.0138 0.062 Uiso 1 1 calc R . . C7 C 0.2011(4) 0.3022(8) -0.19079(14) 0.0817(14) Uani 1 1 d . . . H7 H 0.2296 0.4234 -0.2067 0.098 Uiso 1 1 calc R . . C10 C 0.0985(3) 0.0980(9) -0.15397(15) 0.0756(13) Uani 1 1 d . . . H10 H 0.0458 0.0566 -0.1405 0.091 Uiso 1 1 calc R . . C8 C 0.2361(3) 0.0902(9) -0.17844(16) 0.0794(12) Uani 1 1 d . . . H8 H 0.2924 0.0422 -0.1843 0.095 Uiso 1 1 calc R . . C6 C 0.1174(3) 0.3079(8) -0.17603(16) 0.0802(13) Uani 1 1 d . . . H6 H 0.0796 0.4335 -0.1802 0.096 Uiso 1 1 calc R . . C9 C 0.1722(4) -0.0429(6) -0.15530(15) 0.0809(14) Uani 1 1 d . . . H9 H 0.1778 -0.1950 -0.1432 0.097 Uiso 1 1 calc R . . C18 C 0.5461(3) 0.4684(9) 0.1629(3) 0.0934(16) Uani 1 1 d . . . H18 H 0.5785 0.3444 0.1800 0.112 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 C20 0.098(4) 0.037(2) 0.194(6) -0.001(3) 0.101(4) -0.010(3) S1 0.0395(5) 0.0907(7) 0.0590(5) -0.0133(5) -0.0011(4) 0.0104(5) S2 0.0523(6) 0.0855(7) 0.0382(4) 0.0052(4) 0.0132(4) -0.0205(5) C19 0.059(3) 0.150(5) 0.072(3) -0.016(3) 0.015(2) -0.056(3) C22 0.093(4) 0.115(4) 0.093(4) -0.049(3) 0.064(3) -0.045(3) C21 0.048(3) 0.174(5) 0.086(4) 0.078(4) 0.017(2) -0.006(4) C15 0.043(2) 0.090(3) 0.0321(16) 0.0005(18) 0.0049(13) -0.0089(19) Fe1 0.0309(2) 0.0462(3) 0.0384(2) -0.0015(2) 0.00905(16) -0.0039(2) Fe2 0.0438(3) 0.0550(3) 0.0283(2) -0.0023(2) 0.00832(16) -0.0123(2) C13 0.0294(16) 0.0433(17) 0.0364(15) 0.0008(14) 0.0059(11) -0.0030(14) C4 0.0385(18) 0.0521(19) 0.0280(14) -0.0004(14) 0.0046(11) -0.0099(16) C3 0.067(2) 0.050(2) 0.0348(16) -0.0036(15) 0.0101(14) -0.0114(18) C17 0.0408(19) 0.0406(18) 0.0529(19) -0.0015(15) 0.0120(14) -0.0073(15) C14 0.0374(19) 0.0518(18) 0.0459(18) -0.0091(15) 0.0160(14) -0.0040(16) C5 0.058(2) 0.058(2) 0.0341(17) -0.0004(15) -0.0021(14) -0.0044(19) C1 0.039(2) 0.099(3) 0.0418(18) -0.007(2) 0.0060(14) -0.014(2) C2 0.074(3) 0.070(3) 0.0402(18) -0.0060(17) 0.0114(16) -0.035(2) C12 0.048(2) 0.056(2) 0.0479(19) 0.0015(16) 0.0025(14) -0.0053(17) C16 0.041(2) 0.066(2) 0.059(2) 0.0219(19) 0.0086(15) 0.0030(17) C11 0.047(2) 0.072(2) 0.0357(16) -0.0017(16) 0.0065(13) -0.0143(17) C7 0.118(4) 0.099(4) 0.0299(18) 0.001(2) 0.014(2) -0.048(3) C10 0.063(3) 0.125(4) 0.0386(19) -0.019(2) 0.0057(17) -0.053(3) C8 0.069(3) 0.123(4) 0.049(2) -0.035(3) 0.0154(19) 0.003(3) C6 0.094(4) 0.093(3) 0.044(2) -0.007(2) -0.022(2) 0.016(3) C9 0.146(5) 0.045(2) 0.043(2) -0.0052(18) -0.016(2) -0.020(3) C18 0.047(3) 0.085(4) 0.158(5) 0.047(4) 0.048(3) 0.020(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 C20 C19 1.383(6) . ? C20 C21 1.389(6) . ? C20 Fe1 2.029(4) . ? C20 H20 0.9300 . ? S1 C12 1.830(3) . ? S1 S2 2.0262(13) . ? S2 C11 1.831(3) . ? C19 C18 1.335(6) . ? C19 Fe1 2.013(4) . ? C19 H19 0.9300 . ? C22 C18 1.333(6) . ? C22 C21 1.340(6) . ? C22 Fe1 2.015(4) . ? C22 H22 0.9300 . ? C21 Fe1 2.021(4) . ? C21 H21 0.9300 . ? C15 C16 1.404(4) . ? C15 C14 1.411(4) . ? C15 Fe1 2.046(3) . ? C15 H15 0.9300 . ? Fe1 C18 2.013(4) . ? Fe1 C17 2.027(3) . ? Fe1 C13 2.032(3) . ? Fe1 C16 2.044(3) . ? Fe1 C14 2.049(3) . ? Fe2 C10 2.021(3) . ? Fe2 C8 2.023(3) . ? Fe2 C7 2.023(3) . ? Fe2 C6 2.024(3) . ? Fe2 C3 2.024(3) . ? Fe2 C9 2.029(3) . ? Fe2 C4 2.030(3) . ? Fe2 C5 2.033(3) . ? Fe2 C2 2.039(3) . ? Fe2 C1 2.048(3) . ? C13 C14 1.408(3) . ? C13 C17 1.419(4) . ? C13 C12 1.485(4) . ? C4 C3 1.412(4) . ? C4 C5 1.413(4) . ? C4 C11 1.489(4) . ? C3 C2 1.392(4) . ? C3 H3 0.9300 . ? C17 C16 1.396(4) . ? C17 H17 0.9300 . ? C14 H14 0.9300 . ? C5 C1 1.423(4) . ? C5 H5 0.9300 . ? C1 C2 1.407(4) . ? C1 H1 0.9300 . ? C2 H2 0.9300 . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C16 H16 0.9300 . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C7 C8 1.362(5) . ? C7 C6 1.364(6) . ? C7 H7 0.9300 . ? C10 C6 1.370(5) . ? C10 C9 1.398(5) . ? C10 H10 0.9300 . ? C8 C9 1.404(5) . ? C8 H8 0.9300 . ? C6 H6 0.9300 . ? C9 H9 0.9300 . ? C18 H18 0.9300 . ? 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 C19 C20 C21 105.7(4) . . ? C19 C20 Fe1 69.4(2) . . ? C21 C20 Fe1 69.6(2) . . ? C19 C20 H20 127.2 . . ? C21 C20 H20 127.2 . . ? Fe1 C20 H20 125.5 . . ? C12 S1 S2 104.91(11) . . ? C11 S2 S1 105.36(11) . . ? C18 C19 C20 108.0(4) . . ? C18 C19 Fe1 70.7(2) . . ? C20 C19 Fe1 70.6(2) . . ? C18 C19 H19 126.0 . . ? C20 C19 H19 126.0 . . ? Fe1 C19 H19 124.4 . . ? C18 C22 C21 108.8(4) . . ? C18 C22 Fe1 70.6(2) . . ? C21 C22 Fe1 70.8(3) . . ? C18 C22 H22 125.6 . . ? C21 C22 H22 125.6 . . ? Fe1 C22 H22 124.5 . . ? C22 C21 C20 108.0(4) . . ? C22 C21 Fe1 70.4(2) . . ? C20 C21 Fe1 70.3(2) . . ? C22 C21 H21 126.0 . . ? C20 C21 H21 126.0 . . ? Fe1 C21 H21 125.0 . . ? C16 C15 C14 108.3(3) . . ? C16 C15 Fe1 69.84(17) . . ? C14 C15 Fe1 69.94(17) . . ? C16 C15 H15 125.8 . . ? C14 C15 H15 125.8 . . ? Fe1 C15 H15 126.0 . . ? C19 Fe1 C18 38.72(17) . . ? C19 Fe1 C22 65.48(18) . . ? C18 Fe1 C22 38.64(18) . . ? C19 Fe1 C21 66.44(17) . . ? C18 Fe1 C21 65.20(18) . . ? C22 Fe1 C21 38.80(18) . . ? C19 Fe1 C17 159.3(2) . . ? C18 Fe1 C17 124.14(19) . . ? C22 Fe1 C17 108.42(15) . . ? C21 Fe1 C17 122.3(2) . . ? C19 Fe1 C20 40.03(18) . . ? C18 Fe1 C20 65.94(17) . . ? C22 Fe1 C20 66.20(17) . . ? C21 Fe1 C20 40.12(18) . . ? C17 Fe1 C20 158.1(3) . . ? C19 Fe1 C13 159.0(2) . . ? C18 Fe1 C13 160.3(2) . . ? C22 Fe1 C13 125.24(19) . . ? C21 Fe1 C13 109.40(14) . . ? C17 Fe1 C13 40.93(10) . . ? C20 Fe1 C13 123.3(2) . . ? C19 Fe1 C16 124.4(2) . . ? C18 Fe1 C16 108.67(15) . . ? C22 Fe1 C16 121.9(2) . . ? C21 Fe1 C16 156.2(3) . . ? C17 Fe1 C16 40.09(12) . . ? C20 Fe1 C16 161.1(3) . . ? C13 Fe1 C16 68.11(11) . . ? C19 Fe1 C15 109.59(15) . . ? C18 Fe1 C15 123.0(2) . . ? C22 Fe1 C15 156.6(3) . . ? C21 Fe1 C15 162.8(3) . . ? C17 Fe1 C15 67.58(12) . . ? C20 Fe1 C15 126.0(2) . . ? C13 Fe1 C15 67.89(11) . . ? C16 Fe1 C15 40.16(12) . . ? C19 Fe1 C14 124.1(2) . . ? C18 Fe1 C14 158.2(2) . . ? C22 Fe1 C14 161.8(2) . . ? C21 Fe1 C14 126.7(2) . . ? C17 Fe1 C14 68.03(12) . . ? C20 Fe1 C14 110.00(14) . . ? C13 Fe1 C14 40.37(10) . . ? C16 Fe1 C14 67.79(13) . . ? C15 Fe1 C14 40.30(11) . . ? C10 Fe2 C8 67.45(16) . . ? C10 Fe2 C7 66.59(15) . . ? C8 Fe2 C7 39.33(15) . . ? C10 Fe2 C6 39.58(16) . . ? C8 Fe2 C6 66.52(16) . . ? C7 Fe2 C6 39.39(16) . . ? C10 Fe2 C3 122.53(18) . . ? C8 Fe2 C3 158.15(18) . . ? C7 Fe2 C3 122.84(17) . . ? C6 Fe2 C3 107.67(15) . . ? C10 Fe2 C9 40.38(15) . . ? C8 Fe2 C9 40.54(15) . . ? C7 Fe2 C9 66.97(15) . . ? C6 Fe2 C9 67.03(16) . . ? C3 Fe2 C9 158.93(19) . . ? C10 Fe2 C4 108.51(13) . . ? C8 Fe2 C4 160.11(18) . . ? C7 Fe2 C4 158.85(19) . . ? C6 Fe2 C4 123.70(17) . . ? C3 Fe2 C4 40.78(11) . . ? C9 Fe2 C4 123.69(15) . . ? C10 Fe2 C5 125.30(16) . . ? C8 Fe2 C5 124.43(17) . . ? C7 Fe2 C5 159.0(2) . . ? C6 Fe2 C5 160.47(19) . . ? C3 Fe2 C5 68.13(12) . . ? C9 Fe2 C5 109.60(13) . . ? C4 Fe2 C5 40.70(11) . . ? C10 Fe2 C2 157.0(2) . . ? C8 Fe2 C2 123.40(16) . . ? C7 Fe2 C2 107.80(14) . . ? C6 Fe2 C2 121.89(17) . . ? C3 Fe2 C2 40.05(12) . . ? C9 Fe2 C2 160.3(2) . . ? C4 Fe2 C2 68.18(12) . . ? C5 Fe2 C2 68.02(13) . . ? C10 Fe2 C1 161.73(19) . . ? C8 Fe2 C1 108.77(15) . . ? C7 Fe2 C1 122.70(17) . . ? C6 Fe2 C1 157.12(19) . . ? C3 Fe2 C1 67.86(14) . . ? C9 Fe2 C1 125.10(18) . . ? C4 Fe2 C1 68.57(12) . . ? C5 Fe2 C1 40.80(12) . . ? C2 Fe2 C1 40.27(12) . . ? C14 C13 C17 107.5(2) . . ? C14 C13 C12 126.0(3) . . ? C17 C13 C12 126.5(3) . . ? C14 C13 Fe1 70.43(15) . . ? C17 C13 Fe1 69.34(16) . . ? C12 C13 Fe1 123.9(2) . . ? C3 C4 C5 107.1(3) . . ? C3 C4 C11 126.6(3) . . ? C5 C4 C11 126.2(3) . . ? C3 C4 Fe2 69.39(16) . . ? C5 C4 Fe2 69.80(16) . . ? C11 C4 Fe2 126.92(19) . . ? C2 C3 C4 108.9(3) . . ? C2 C3 Fe2 70.58(18) . . ? C4 C3 Fe2 69.83(16) . . ? C2 C3 H3 125.6 . . ? C4 C3 H3 125.6 . . ? Fe2 C3 H3 125.6 . . ? C16 C17 C13 108.4(3) . . ? C16 C17 Fe1 70.60(18) . . ? C13 C17 Fe1 69.73(15) . . ? C16 C17 H17 125.8 . . ? C13 C17 H17 125.8 . . ? Fe1 C17 H17 125.4 . . ? C13 C14 C15 107.8(3) . . ? C13 C14 Fe1 69.19(15) . . ? C15 C14 Fe1 69.76(18) . . ? C13 C14 H14 126.1 . . ? C15 C14 H14 126.1 . . ? Fe1 C14 H14 126.5 . . ? C4 C5 C1 108.2(3) . . ? C4 C5 Fe2 69.50(16) . . ? C1 C5 Fe2 70.15(17) . . ? C4 C5 H5 125.9 . . ? C1 C5 H5 125.9 . . ? Fe2 C5 H5 126.0 . . ? C2 C1 C5 107.2(3) . . ? C2 C1 Fe2 69.54(18) . . ? C5 C1 Fe2 69.05(17) . . ? C2 C1 H1 126.4 . . ? C5 C1 H1 126.4 . . ? Fe2 C1 H1 126.6 . . ? C3 C2 C1 108.6(3) . . ? C3 C2 Fe2 69.37(18) . . ? C1 C2 Fe2 70.19(18) . . ? C3 C2 H2 125.7 . . ? C1 C2 H2 125.7 . . ? Fe2 C2 H2 126.3 . . ? C13 C12 S1 116.2(2) . . ? C13 C12 H12A 108.2 . . ? S1 C12 H12A 108.2 . . ? C13 C12 H12B 108.2 . . ? S1 C12 H12B 108.2 . . ? H12A C12 H12B 107.4 . . ? C17 C16 C15 108.0(3) . . ? C17 C16 Fe1 69.31(17) . . ? C15 C16 Fe1 70.00(17) . . ? C17 C16 H16 126.0 . . ? C15 C16 H16 126.0 . . ? Fe1 C16 H16 126.3 . . ? C4 C11 S2 113.8(2) . . ? C4 C11 H11A 108.8 . . ? S2 C11 H11A 108.8 . . ? C4 C11 H11B 108.8 . . ? S2 C11 H11B 108.8 . . ? H11A C11 H11B 107.7 . . ? C8 C7 C6 109.0(4) . . ? C8 C7 Fe2 70.3(2) . . ? C6 C7 Fe2 70.3(2) . . ? C8 C7 H7 125.5 . . ? C6 C7 H7 125.5 . . ? Fe2 C7 H7 125.5 . . ? C6 C10 C9 107.9(4) . . ? C6 C10 Fe2 70.3(2) . . ? C9 C10 Fe2 70.1(2) . . ? C6 C10 H10 126.0 . . ? C9 C10 H10 126.0 . . ? Fe2 C10 H10 125.2 . . ? C7 C8 C9 107.9(4) . . ? C7 C8 Fe2 70.3(2) . . ? C9 C8 Fe2 69.9(2) . . ? C7 C8 H8 126.1 . . ? C9 C8 H8 126.1 . . ? Fe2 C8 H8 125.2 . . ? C7 C6 C10 108.6(4) . . ? C7 C6 Fe2 70.3(2) . . ? C10 C6 Fe2 70.1(2) . . ? C7 C6 H6 125.7 . . ? C10 C6 H6 125.7 . . ? Fe2 C6 H6 125.5 . . ? C10 C9 C8 106.6(3) . . ? C10 C9 Fe2 69.5(2) . . ? C8 C9 Fe2 69.51(19) . . ? C10 C9 H9 126.7 . . ? C8 C9 H9 126.7 . . ? Fe2 C9 H9 125.8 . . ? C22 C18 C19 109.5(5) . . ? C22 C18 Fe1 70.7(3) . . ? C19 C18 Fe1 70.6(2) . . ? C22 C18 H18 125.3 . . ? C19 C18 H18 125.3 . . ? Fe1 C18 H18 125.0 . . ? 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 C12 S1 S2 C11 -84.40(15) . . . . ? C21 C20 C19 C18 0.6(5) . . . . ? Fe1 C20 C19 C18 61.1(3) . . . . ? C21 C20 C19 Fe1 -60.5(3) . . . . ? C18 C22 C21 C20 -0.3(5) . . . . ? Fe1 C22 C21 C20 60.5(3) . . . . ? C18 C22 C21 Fe1 -60.7(3) . . . . ? C19 C20 C21 C22 -0.2(5) . . . . ? Fe1 C20 C21 C22 -60.5(3) . . . . ? C19 C20 C21 Fe1 60.3(3) . . . . ? C20 C19 Fe1 C18 118.1(4) . . . . ? C18 C19 Fe1 C22 -36.5(3) . . . . ? C20 C19 Fe1 C22 81.6(3) . . . . ? C18 C19 Fe1 C21 -79.2(3) . . . . ? C20 C19 Fe1 C21 38.9(3) . . . . ? C18 C19 Fe1 C17 40.5(6) . . . . ? C20 C19 Fe1 C17 158.6(4) . . . . ? C18 C19 Fe1 C20 -118.1(4) . . . . ? C18 C19 Fe1 C13 -162.0(4) . . . . ? C20 C19 Fe1 C13 -43.9(5) . . . . ? C18 C19 Fe1 C16 76.5(3) . . . . ? C20 C19 Fe1 C16 -165.4(3) . . . . ? C18 C19 Fe1 C15 118.8(3) . . . . ? C20 C19 Fe1 C15 -123.1(3) . . . . ? C18 C19 Fe1 C14 161.3(3) . . . . ? C20 C19 Fe1 C14 -80.6(3) . . . . ? C18 C22 Fe1 C19 36.6(3) . . . . ? C21 C22 Fe1 C19 -82.3(3) . . . . ? C21 C22 Fe1 C18 -118.9(4) . . . . ? C18 C22 Fe1 C21 118.9(4) . . . . ? C18 C22 Fe1 C17 -122.1(3) . . . . ? C21 C22 Fe1 C17 119.0(3) . . . . ? C18 C22 Fe1 C20 80.7(3) . . . . ? C21 C22 Fe1 C20 -38.2(3) . . . . ? C18 C22 Fe1 C13 -164.3(3) . . . . ? C21 C22 Fe1 C13 76.7(4) . . . . ? C18 C22 Fe1 C16 -80.0(3) . . . . ? C21 C22 Fe1 C16 161.1(3) . . . . ? C18 C22 Fe1 C15 -46.1(5) . . . . ? C21 C22 Fe1 C15 -165.0(4) . . . . ? C18 C22 Fe1 C14 162.4(4) . . . . ? C21 C22 Fe1 C14 43.5(6) . . . . ? C22 C21 Fe1 C19 79.6(3) . . . . ? C20 C21 Fe1 C19 -38.9(3) . . . . ? C22 C21 Fe1 C18 37.0(3) . . . . ? C20 C21 Fe1 C18 -81.5(3) . . . . ? C20 C21 Fe1 C22 -118.5(4) . . . . ? C22 C21 Fe1 C17 -79.0(3) . . . . ? C20 C21 Fe1 C17 162.5(3) . . . . ? C22 C21 Fe1 C20 118.5(4) . . . . ? C22 C21 Fe1 C13 -122.6(3) . . . . ? C20 C21 Fe1 C13 119.0(3) . . . . ? C22 C21 Fe1 C16 -43.0(5) . . . . ? C20 C21 Fe1 C16 -161.5(4) . . . . ? C22 C21 Fe1 C15 159.7(5) . . . . ? C20 C21 Fe1 C15 41.2(7) . . . . ? C22 C21 Fe1 C14 -164.4(3) . . . . ? C20 C21 Fe1 C14 77.1(3) . . . . ? C21 C20 Fe1 C19 116.6(4) . . . . ? C19 C20 Fe1 C18 -37.2(3) . . . . ? C21 C20 Fe1 C18 79.5(3) . . . . ? C19 C20 Fe1 C22 -79.6(3) . . . . ? C21 C20 Fe1 C22 37.0(3) . . . . ? C19 C20 Fe1 C21 -116.6(4) . . . . ? C19 C20 Fe1 C17 -159.7(4) . . . . ? C21 C20 Fe1 C17 -43.1(5) . . . . ? C19 C20 Fe1 C13 162.7(3) . . . . ? C21 C20 Fe1 C13 -80.7(3) . . . . ? C19 C20 Fe1 C16 40.0(6) . . . . ? C21 C20 Fe1 C16 156.6(5) . . . . ? C19 C20 Fe1 C15 77.3(3) . . . . ? C21 C20 Fe1 C15 -166.1(3) . . . . ? C19 C20 Fe1 C14 119.6(3) . . . . ? C21 C20 Fe1 C14 -123.7(3) . . . . ? C16 C15 Fe1 C19 -120.6(3) . . . . ? C14 C15 Fe1 C19 120.0(3) . . . . ? C16 C15 Fe1 C18 -79.7(3) . . . . ? C14 C15 Fe1 C18 160.9(3) . . . . ? C16 C15 Fe1 C22 -47.2(5) . . . . ? C14 C15 Fe1 C22 -166.6(4) . . . . ? C16 C15 Fe1 C21 166.0(5) . . . . ? C14 C15 Fe1 C21 46.6(6) . . . . ? C16 C15 Fe1 C17 37.41(18) . . . . ? C14 C15 Fe1 C17 -81.99(18) . . . . ? C16 C15 Fe1 C20 -162.3(3) . . . . ? C14 C15 Fe1 C20 78.3(3) . . . . ? C16 C15 Fe1 C13 81.80(19) . . . . ? C14 C15 Fe1 C13 -37.60(16) . . . . ? C14 C15 Fe1 C16 -119.4(3) . . . . ? C16 C15 Fe1 C14 119.4(3) . . . . ? C19 Fe1 C13 C14 -49.7(4) . . . . ? C18 Fe1 C13 C14 165.3(4) . . . . ? C22 Fe1 C13 C14 -164.6(3) . . . . ? C21 Fe1 C13 C14 -124.3(3) . . . . ? C17 Fe1 C13 C14 118.3(2) . . . . ? C20 Fe1 C13 C14 -82.0(3) . . . . ? C16 Fe1 C13 C14 81.00(19) . . . . ? C15 Fe1 C13 C14 37.53(17) . . . . ? C19 Fe1 C13 C17 -168.0(4) . . . . ? C18 Fe1 C13 C17 47.0(5) . . . . ? C22 Fe1 C13 C17 77.0(3) . . . . ? C21 Fe1 C13 C17 117.3(3) . . . . ? C20 Fe1 C13 C17 159.7(3) . . . . ? C16 Fe1 C13 C17 -37.33(18) . . . . ? C15 Fe1 C13 C17 -80.80(19) . . . . ? C14 Fe1 C13 C17 -118.3(2) . . . . ? C19 Fe1 C13 C12 71.1(5) . . . . ? C18 Fe1 C13 C12 -73.9(5) . . . . ? C22 Fe1 C13 C12 -43.8(4) . . . . ? C21 Fe1 C13 C12 -3.5(4) . . . . ? C17 Fe1 C13 C12 -120.8(3) . . . . ? C20 Fe1 C13 C12 38.9(4) . . . . ? C16 Fe1 C13 C12 -158.2(3) . . . . ? C15 Fe1 C13 C12 158.4(3) . . . . ? C14 Fe1 C13 C12 120.8(3) . . . . ? C10 Fe2 C4 C3 -118.7(3) . . . . ? C8 Fe2 C4 C3 166.6(4) . . . . ? C7 Fe2 C4 C3 -45.9(4) . . . . ? C6 Fe2 C4 C3 -77.6(3) . . . . ? C9 Fe2 C4 C3 -160.8(2) . . . . ? C5 Fe2 C4 C3 118.3(3) . . . . ? C2 Fe2 C4 C3 37.0(2) . . . . ? C1 Fe2 C4 C3 80.5(2) . . . . ? C10 Fe2 C4 C5 123.0(2) . . . . ? C8 Fe2 C4 C5 48.3(5) . . . . ? C7 Fe2 C4 C5 -164.2(4) . . . . ? C6 Fe2 C4 C5 164.1(2) . . . . ? C3 Fe2 C4 C5 -118.3(3) . . . . ? C9 Fe2 C4 C5 81.0(2) . . . . ? C2 Fe2 C4 C5 -81.2(2) . . . . ? C1 Fe2 C4 C5 -37.75(18) . . . . ? C10 Fe2 C4 C11 2.3(3) . . . . ? C8 Fe2 C4 C11 -72.5(5) . . . . ? C7 Fe2 C4 C11 75.1(5) . . . . ? C6 Fe2 C4 C11 43.4(4) . . . . ? C3 Fe2 C4 C11 121.0(4) . . . . ? C9 Fe2 C4 C11 -39.8(4) . . . . ? C5 Fe2 C4 C11 -120.8(4) . . . . ? C2 Fe2 C4 C11 158.0(3) . . . . ? C1 Fe2 C4 C11 -158.5(3) . . . . ? C5 C4 C3 C2 -0.1(3) . . . . ? C11 C4 C3 C2 178.6(3) . . . . ? Fe2 C4 C3 C2 -60.0(2) . . . . ? C5 C4 C3 Fe2 59.88(18) . . . . ? C11 C4 C3 Fe2 -121.3(3) . . . . ? C10 Fe2 C3 C2 -159.7(2) . . . . ? C8 Fe2 C3 C2 -48.1(5) . . . . ? C7 Fe2 C3 C2 -78.3(3) . . . . ? C6 Fe2 C3 C2 -118.9(3) . . . . ? C9 Fe2 C3 C2 169.3(4) . . . . ? C4 Fe2 C3 C2 119.6(3) . . . . ? C5 Fe2 C3 C2 81.4(2) . . . . ? C1 Fe2 C3 C2 37.24(19) . . . . ? C10 Fe2 C3 C4 80.6(2) . . . . ? C8 Fe2 C3 C4 -167.7(4) . . . . ? C7 Fe2 C3 C4 162.0(2) . . . . ? C6 Fe2 C3 C4 121.5(2) . . . . ? C9 Fe2 C3 C4 49.7(5) . . . . ? C5 Fe2 C3 C4 -38.23(18) . . . . ? C2 Fe2 C3 C4 -119.6(3) . . . . ? C1 Fe2 C3 C4 -82.4(2) . . . . ? C14 C13 C17 C16 -0.1(3) . . . . ? C12 C13 C17 C16 177.8(3) . . . . ? Fe1 C13 C17 C16 60.3(2) . . . . ? C14 C13 C17 Fe1 -60.40(18) . . . . ? C12 C13 C17 Fe1 117.5(3) . . . . ? C19 Fe1 C17 C16 48.8(5) . . . . ? C18 Fe1 C17 C16 78.2(3) . . . . ? C22 Fe1 C17 C16 117.9(3) . . . . ? C21 Fe1 C17 C16 158.3(3) . . . . ? C20 Fe1 C17 C16 -170.3(4) . . . . ? C13 Fe1 C17 C16 -119.1(3) . . . . ? C15 Fe1 C17 C16 -37.48(19) . . . . ? C14 Fe1 C17 C16 -81.2(2) . . . . ? C19 Fe1 C17 C13 167.9(4) . . . . ? C18 Fe1 C17 C13 -162.7(3) . . . . ? C22 Fe1 C17 C13 -123.0(3) . . . . ? C21 Fe1 C17 C13 -82.6(3) . . . . ? C20 Fe1 C17 C13 -51.2(5) . . . . ? C16 Fe1 C17 C13 119.1(3) . . . . ? C15 Fe1 C17 C13 81.62(18) . . . . ? C14 Fe1 C17 C13 37.94(16) . . . . ? C17 C13 C14 C15 0.4(3) . . . . ? C12 C13 C14 C15 -177.5(3) . . . . ? Fe1 C13 C14 C15 -59.3(2) . . . . ? C17 C13 C14 Fe1 59.71(19) . . . . ? C12 C13 C14 Fe1 -118.2(3) . . . . ? C16 C15 C14 C13 -0.6(3) . . . . ? Fe1 C15 C14 C13 58.94(19) . . . . ? C16 C15 C14 Fe1 -59.5(2) . . . . ? C19 Fe1 C14 C13 160.7(3) . . . . ? C18 Fe1 C14 C13 -166.7(4) . . . . ? C22 Fe1 C14 C13 43.7(5) . . . . ? C21 Fe1 C14 C13 76.3(3) . . . . ? C17 Fe1 C14 C13 -38.44(16) . . . . ? C20 Fe1 C14 C13 118.2(3) . . . . ? C16 Fe1 C14 C13 -81.87(18) . . . . ? C15 Fe1 C14 C13 -119.2(3) . . . . ? C19 Fe1 C14 C15 -80.1(3) . . . . ? C18 Fe1 C14 C15 -47.5(5) . . . . ? C22 Fe1 C14 C15 163.0(5) . . . . ? C21 Fe1 C14 C15 -164.5(3) . . . . ? C17 Fe1 C14 C15 80.79(19) . . . . ? C20 Fe1 C14 C15 -122.5(3) . . . . ? C13 Fe1 C14 C15 119.2(3) . . . . ? C16 Fe1 C14 C15 37.36(18) . . . . ? C3 C4 C5 C1 0.1(3) . . . . ? C11 C4 C5 C1 -178.7(2) . . . . ? Fe2 C4 C5 C1 59.7(2) . . . . ? C3 C4 C5 Fe2 -59.62(18) . . . . ? C11 C4 C5 Fe2 121.6(3) . . . . ? C10 Fe2 C5 C4 -76.9(3) . . . . ? C8 Fe2 C5 C4 -162.1(2) . . . . ? C7 Fe2 C5 C4 164.1(4) . . . . ? C6 Fe2 C5 C4 -42.9(5) . . . . ? C3 Fe2 C5 C4 38.31(17) . . . . ? C9 Fe2 C5 C4 -119.3(2) . . . . ? C2 Fe2 C5 C4 81.63(19) . . . . ? C1 Fe2 C5 C4 119.3(3) . . . . ? C10 Fe2 C5 C1 163.8(2) . . . . ? C8 Fe2 C5 C1 78.6(3) . . . . ? C7 Fe2 C5 C1 44.8(5) . . . . ? C6 Fe2 C5 C1 -162.2(4) . . . . ? C3 Fe2 C5 C1 -81.0(2) . . . . ? C9 Fe2 C5 C1 121.4(3) . . . . ? C4 Fe2 C5 C1 -119.3(3) . . . . ? C2 Fe2 C5 C1 -37.66(19) . . . . ? C4 C5 C1 C2 0.0(3) . . . . ? Fe2 C5 C1 C2 59.3(2) . . . . ? C4 C5 C1 Fe2 -59.30(19) . . . . ? C10 Fe2 C1 C2 -165.3(4) . . . . ? C8 Fe2 C1 C2 119.9(2) . . . . ? C7 Fe2 C1 C2 78.7(3) . . . . ? C6 Fe2 C1 C2 46.0(5) . . . . ? C3 Fe2 C1 C2 -37.05(18) . . . . ? C9 Fe2 C1 C2 162.0(2) . . . . ? C4 Fe2 C1 C2 -81.1(2) . . . . ? C5 Fe2 C1 C2 -118.8(3) . . . . ? C10 Fe2 C1 C5 -46.5(5) . . . . ? C8 Fe2 C1 C5 -121.3(2) . . . . ? C7 Fe2 C1 C5 -162.5(2) . . . . ? C6 Fe2 C1 C5 164.7(4) . . . . ? C3 Fe2 C1 C5 81.7(2) . . . . ? C9 Fe2 C1 C5 -79.2(3) . . . . ? C4 Fe2 C1 C5 37.66(18) . . . . ? C2 Fe2 C1 C5 118.8(3) . . . . ? C4 C3 C2 C1 0.1(3) . . . . ? Fe2 C3 C2 C1 -59.4(2) . . . . ? C4 C3 C2 Fe2 59.6(2) . . . . ? C5 C1 C2 C3 -0.1(3) . . . . ? Fe2 C1 C2 C3 58.9(2) . . . . ? C5 C1 C2 Fe2 -59.0(2) . . . . ? C10 Fe2 C2 C3 48.4(4) . . . . ? C8 Fe2 C2 C3 160.6(2) . . . . ? C7 Fe2 C2 C3 120.2(3) . . . . ? C6 Fe2 C2 C3 79.4(3) . . . . ? C9 Fe2 C2 C3 -168.6(4) . . . . ? C4 Fe2 C2 C3 -37.70(18) . . . . ? C5 Fe2 C2 C3 -81.7(2) . . . . ? C1 Fe2 C2 C3 -119.9(3) . . . . ? C10 Fe2 C2 C1 168.3(3) . . . . ? C8 Fe2 C2 C1 -79.5(3) . . . . ? C7 Fe2 C2 C1 -119.9(2) . . . . ? C6 Fe2 C2 C1 -160.8(2) . . . . ? C3 Fe2 C2 C1 119.9(3) . . . . ? C9 Fe2 C2 C1 -48.7(5) . . . . ? C4 Fe2 C2 C1 82.2(2) . . . . ? C5 Fe2 C2 C1 38.15(19) . . . . ? C14 C13 C12 S1 -98.2(3) . . . . ? C17 C13 C12 S1 84.3(3) . . . . ? Fe1 C13 C12 S1 172.44(14) . . . . ? S2 S1 C12 C13 -70.9(2) . . . . ? C13 C17 C16 C15 -0.2(3) . . . . ? Fe1 C17 C16 C15 59.5(2) . . . . ? C13 C17 C16 Fe1 -59.7(2) . . . . ? C14 C15 C16 C17 0.5(4) . . . . ? Fe1 C15 C16 C17 -59.1(2) . . . . ? C14 C15 C16 Fe1 59.6(2) . . . . ? C19 Fe1 C16 C17 -161.2(3) . . . . ? C18 Fe1 C16 C17 -121.2(3) . . . . ? C22 Fe1 C16 C17 -80.8(3) . . . . ? C21 Fe1 C16 C17 -50.6(5) . . . . ? C20 Fe1 C16 C17 168.8(4) . . . . ? C13 Fe1 C16 C17 38.09(18) . . . . ? C15 Fe1 C16 C17 119.3(3) . . . . ? C14 Fe1 C16 C17 81.8(2) . . . . ? C19 Fe1 C16 C15 79.5(3) . . . . ? C18 Fe1 C16 C15 119.5(3) . . . . ? C22 Fe1 C16 C15 160.0(3) . . . . ? C21 Fe1 C16 C15 -169.8(4) . . . . ? C17 Fe1 C16 C15 -119.3(3) . . . . ? C20 Fe1 C16 C15 49.5(5) . . . . ? C13 Fe1 C16 C15 -81.21(19) . . . . ? C14 Fe1 C16 C15 -37.49(17) . . . . ? C3 C4 C11 S2 -96.4(3) . . . . ? C5 C4 C11 S2 82.1(3) . . . . ? Fe2 C4 C11 S2 172.99(17) . . . . ? S1 S2 C11 C4 65.7(2) . . . . ? C10 Fe2 C7 C8 -82.5(3) . . . . ? C6 Fe2 C7 C8 -119.7(4) . . . . ? C3 Fe2 C7 C8 162.8(2) . . . . ? C9 Fe2 C7 C8 -38.4(3) . . . . ? C4 Fe2 C7 C8 -163.2(3) . . . . ? C5 Fe2 C7 C8 46.5(5) . . . . ? C2 Fe2 C7 C8 121.4(3) . . . . ? C1 Fe2 C7 C8 79.6(3) . . . . ? C10 Fe2 C7 C6 37.2(3) . . . . ? C8 Fe2 C7 C6 119.7(4) . . . . ? C3 Fe2 C7 C6 -77.5(3) . . . . ? C9 Fe2 C7 C6 81.4(3) . . . . ? C4 Fe2 C7 C6 -43.5(5) . . . . ? C5 Fe2 C7 C6 166.2(3) . . . . ? C2 Fe2 C7 C6 -118.9(3) . . . . ? C1 Fe2 C7 C6 -160.6(3) . . . . ? C8 Fe2 C10 C6 -79.9(3) . . . . ? C7 Fe2 C10 C6 -37.1(2) . . . . ? C3 Fe2 C10 C6 78.1(3) . . . . ? C9 Fe2 C10 C6 -118.5(3) . . . . ? C4 Fe2 C10 C6 120.9(3) . . . . ? C5 Fe2 C10 C6 162.9(2) . . . . ? C2 Fe2 C10 C6 43.3(5) . . . . ? C1 Fe2 C10 C6 -161.5(4) . . . . ? C8 Fe2 C10 C9 38.6(2) . . . . ? C7 Fe2 C10 C9 81.4(3) . . . . ? C6 Fe2 C10 C9 118.5(3) . . . . ? C3 Fe2 C10 C9 -163.4(2) . . . . ? C4 Fe2 C10 C9 -120.6(2) . . . . ? C5 Fe2 C10 C9 -78.6(3) . . . . ? C2 Fe2 C10 C9 161.8(3) . . . . ? C1 Fe2 C10 C9 -43.0(5) . . . . ? C6 C7 C8 C9 0.3(4) . . . . ? Fe2 C7 C8 C9 60.2(2) . . . . ? C6 C7 C8 Fe2 -59.9(2) . . . . ? C10 Fe2 C8 C7 80.1(3) . . . . ? C6 Fe2 C8 C7 36.9(2) . . . . ? C3 Fe2 C8 C7 -41.9(5) . . . . ? C9 Fe2 C8 C7 118.5(4) . . . . ? C4 Fe2 C8 C7 162.2(4) . . . . ? C5 Fe2 C8 C7 -161.6(2) . . . . ? C2 Fe2 C8 C7 -76.9(3) . . . . ? C1 Fe2 C8 C7 -119.0(3) . . . . ? C10 Fe2 C8 C9 -38.4(2) . . . . ? C7 Fe2 C8 C9 -118.5(4) . . . . ? C6 Fe2 C8 C9 -81.6(3) . . . . ? C3 Fe2 C8 C9 -160.4(4) . . . . ? C4 Fe2 C8 C9 43.7(5) . . . . ? C5 Fe2 C8 C9 79.9(3) . . . . ? C2 Fe2 C8 C9 164.6(3) . . . . ? C1 Fe2 C8 C9 122.5(3) . . . . ? C8 C7 C6 C10 0.0(4) . . . . ? Fe2 C7 C6 C10 -59.9(2) . . . . ? C8 C7 C6 Fe2 59.9(3) . . . . ? C9 C10 C6 C7 -0.3(4) . . . . ? Fe2 C10 C6 C7 60.0(2) . . . . ? C9 C10 C6 Fe2 -60.3(2) . . . . ? C10 Fe2 C6 C7 -119.4(4) . . . . ? C8 Fe2 C6 C7 -36.9(2) . . . . ? C3 Fe2 C6 C7 120.6(3) . . . . ? C9 Fe2 C6 C7 -81.2(3) . . . . ? C4 Fe2 C6 C7 162.6(2) . . . . ? C5 Fe2 C6 C7 -165.1(4) . . . . ? C2 Fe2 C6 C7 79.0(3) . . . . ? C1 Fe2 C6 C7 45.8(5) . . . . ? C8 Fe2 C6 C10 82.5(3) . . . . ? C7 Fe2 C6 C10 119.4(4) . . . . ? C3 Fe2 C6 C10 -120.0(3) . . . . ? C9 Fe2 C6 C10 38.2(2) . . . . ? C4 Fe2 C6 C10 -78.0(3) . . . . ? C5 Fe2 C6 C10 -45.8(5) . . . . ? C2 Fe2 C6 C10 -161.6(2) . . . . ? C1 Fe2 C6 C10 165.2(4) . . . . ? C6 C10 C9 C8 0.5(4) . . . . ? Fe2 C10 C9 C8 -60.0(2) . . . . ? C6 C10 C9 Fe2 60.4(2) . . . . ? C7 C8 C9 C10 -0.4(4) . . . . ? Fe2 C8 C9 C10 60.0(2) . . . . ? C7 C8 C9 Fe2 -60.4(2) . . . . ? C8 Fe2 C9 C10 -117.7(3) . . . . ? C7 Fe2 C9 C10 -80.4(3) . . . . ? C6 Fe2 C9 C10 -37.5(2) . . . . ? C3 Fe2 C9 C10 42.0(5) . . . . ? C4 Fe2 C9 C10 78.8(3) . . . . ? C5 Fe2 C9 C10 121.9(2) . . . . ? C2 Fe2 C9 C10 -158.7(4) . . . . ? C1 Fe2 C9 C10 164.8(2) . . . . ? C10 Fe2 C9 C8 117.7(3) . . . . ? C7 Fe2 C9 C8 37.2(2) . . . . ? C6 Fe2 C9 C8 80.2(3) . . . . ? C3 Fe2 C9 C8 159.6(4) . . . . ? C4 Fe2 C9 C8 -163.6(2) . . . . ? C5 Fe2 C9 C8 -120.5(3) . . . . ? C2 Fe2 C9 C8 -41.1(5) . . . . ? C1 Fe2 C9 C8 -77.5(3) . . . . ? C21 C22 C18 C19 0.6(5) . . . . ? Fe1 C22 C18 C19 -60.2(3) . . . . ? C21 C22 C18 Fe1 60.8(3) . . . . ? C20 C19 C18 C22 -0.7(5) . . . . ? Fe1 C19 C18 C22 60.3(3) . . . . ? C20 C19 C18 Fe1 -61.0(3) . . . . ? C19 Fe1 C18 C22 -119.8(4) . . . . ? C21 Fe1 C18 C22 -37.2(3) . . . . ? C17 Fe1 C18 C22 76.3(4) . . . . ? C20 Fe1 C18 C22 -81.4(3) . . . . ? C13 Fe1 C18 C22 41.0(6) . . . . ? C16 Fe1 C18 C22 118.0(4) . . . . ? C15 Fe1 C18 C22 160.1(3) . . . . ? C14 Fe1 C18 C22 -165.3(4) . . . . ? C22 Fe1 C18 C19 119.8(4) . . . . ? C21 Fe1 C18 C19 82.7(3) . . . . ? C17 Fe1 C18 C19 -163.9(3) . . . . ? C20 Fe1 C18 C19 38.4(3) . . . . ? C13 Fe1 C18 C19 160.8(4) . . . . ? C16 Fe1 C18 C19 -122.2(3) . . . . ? C15 Fe1 C18 C19 -80.1(3) . . . . ? C14 Fe1 C18 C19 -45.4(5) . . . . ? _diffrn_measured_fraction_theta_max 0.96 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.96 _refine_diff_density_max 0.404 _refine_diff_density_min -0.303 _refine_diff_density_rms 0.059 #END