data_s92 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C25 H20 Fe2 S5' _chemical_formula_weight 592.41 _chemical_melting_point ? _chemical_compound_source ? 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 Pbcn loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 15.600(2) _cell_length_b 10.8770(10) _cell_length_c 13.193(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2238.6(9) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.758 _exptl_crystal_density_method ? _exptl_crystal_F_000 1208 _exptl_absorpt_coefficient_mu 1.776 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 2.28 _exptl_absorpt_correction_T_max 24.99 _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device ? _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 6912 _diffrn_reflns_av_R_equivalents 0.0554 _diffrn_reflns_av_sigmaI/netI 0.0720 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.28 _diffrn_reflns_theta_max 24.99 _reflns_number_total 1732 _reflns_number_observed 1280 _reflns_observed_criterion >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-92 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0142P)^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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1732 _refine_ls_number_parameters 146 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0597 _refine_ls_R_factor_obs 0.0366 _refine_ls_wR_factor_all 0.0640 _refine_ls_wR_factor_obs 0.0607 _refine_ls_goodness_of_fit_all 0.975 _refine_ls_goodness_of_fit_obs 1.092 _refine_ls_restrained_S_all 0.975 _refine_ls_restrained_S_obs 1.092 _refine_ls_shift/esd_max -0.000 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Fe1 Fe 0.19972(4) 0.10637(4) 0.90587(4) 0.0179(2) Uani 1 d . . S1 S -0.01471(7) 0.29023(8) 0.88329(7) 0.0226(3) Uani 1 d . . S2 S -0.00910(8) 0.56015(9) 0.85878(9) 0.0294(3) Uani 1 d . . S3 S 0.0000 0.79957(13) 0.7500 0.0485(5) Uani 1 d S . C1 C 0.1190(3) 0.1606(3) 0.7934(3) 0.0175(10) Uani 1 d . . C2 C 0.1799(3) 0.2557(3) 0.8157(3) 0.0216(10) Uani 1 d . . H2 H 0.1670(3) 0.3349(3) 0.8375(3) 0.026 Uiso 1 calc R . C3 C 0.2633(3) 0.2080(3) 0.7989(3) 0.0233(10) Uani 1 d . . H3 H 0.3145(3) 0.2504(3) 0.8081(3) 0.028 Uiso 1 calc R . C4 C 0.2552(3) 0.0853(3) 0.7659(3) 0.0215(10) Uani 1 d . . H4 H 0.3000(3) 0.0327(3) 0.7492(3) 0.026 Uiso 1 calc R . C5 C 0.1668(3) 0.0561(3) 0.7628(3) 0.0215(10) Uani 1 d . . H5 H 0.1438(3) -0.0193(3) 0.7437(3) 0.026 Uiso 1 calc R . C6 C 0.1777(3) 0.1572(3) 1.0526(3) 0.0256(11) Uani 1 d . . H6 H 0.1598(3) 0.2344(3) 1.0742(3) 0.031 Uiso 1 calc R . C7 C 0.2624(3) 0.1186(4) 1.0428(3) 0.0326(11) Uani 1 d . . H7 H 0.3107(3) 0.1655(4) 1.0572(3) 0.039 Uiso 1 calc R . C8 C 0.2624(4) -0.0018(5) 1.0078(4) 0.050(2) Uani 1 d . . H8 H 0.3107(4) -0.0490(5) 0.9936(4) 0.060 Uiso 1 calc R . C9 C 0.1771(5) -0.0395(4) 0.9976(3) 0.058(2) Uani 1 d . . H9 H 0.1585(5) -0.1167(4) 0.9768(3) 0.069 Uiso 1 calc R . C10 C 0.1244(3) 0.0600(4) 1.0244(3) 0.0369(12) Uani 1 d . . H10 H 0.0648(3) 0.0610(4) 1.0236(3) 0.044 Uiso 1 calc R . C11 C 0.0223(3) 0.1665(3) 0.8016(3) 0.0180(10) Uani 1 d . . H11 H 0.0048(3) 0.0900(3) 0.8349(3) 0.022 Uiso 1 calc R . C12 C -0.0051(3) 0.4157(3) 0.8002(3) 0.0183(9) Uani 1 d . . C13 C 0.0000 0.6484(4) 0.7500 0.032(2) Uani 1 d S . 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 Fe1 0.0194(4) 0.0159(3) 0.0183(3) 0.0016(2) -0.0022(3) -0.0004(3) S1 0.0248(7) 0.0236(5) 0.0193(6) -0.0020(4) 0.0020(5) 0.0027(5) S2 0.0232(7) 0.0208(5) 0.0443(7) -0.0102(5) 0.0024(6) 0.0013(5) S3 0.0244(11) 0.0171(8) 0.104(2) 0.000 0.0174(11) 0.000 C1 0.018(3) 0.017(2) 0.017(2) 0.001(2) -0.003(2) -0.006(2) C2 0.027(3) 0.014(2) 0.024(2) 0.005(2) 0.005(2) -0.001(2) C3 0.013(3) 0.035(2) 0.021(2) 0.009(2) -0.002(2) -0.009(2) C4 0.019(3) 0.026(2) 0.019(2) 0.003(2) 0.002(2) 0.011(2) C5 0.026(3) 0.020(2) 0.018(2) -0.005(2) -0.001(2) 0.001(2) C6 0.040(3) 0.021(2) 0.017(2) -0.002(2) 0.001(2) 0.001(2) C7 0.027(3) 0.049(3) 0.021(3) 0.007(2) -0.012(2) -0.007(3) C8 0.071(5) 0.054(3) 0.026(3) 0.008(2) -0.002(3) 0.037(3) C9 0.137(7) 0.015(2) 0.022(3) 0.003(2) -0.008(3) -0.010(4) C10 0.030(3) 0.063(3) 0.018(3) 0.018(2) 0.001(2) -0.019(3) C11 0.019(3) 0.014(2) 0.020(2) -0.001(2) 0.000(2) 0.000(2) C12 0.010(2) 0.012(2) 0.032(2) -0.001(2) 0.002(2) -0.001(2) C13 0.011(4) 0.023(3) 0.062(5) 0.000 0.008(4) 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 Fe1 C10 2.020(4) . ? Fe1 C9 2.026(4) . ? Fe1 C5 2.032(4) . ? Fe1 C1 2.033(4) . ? Fe1 C2 2.037(4) . ? Fe1 C8 2.037(5) . ? Fe1 C6 2.042(4) . ? Fe1 C3 2.049(4) . ? Fe1 C4 2.052(4) . ? Fe1 C7 2.058(4) . ? S1 C12 1.756(3) . ? S1 C11 1.818(3) . ? S2 C13 1.733(3) . ? S2 C12 1.752(3) . ? S3 C13 1.644(5) . ? C1 C5 1.418(5) . ? C1 C2 1.435(5) . ? C1 C11 1.514(6) . ? C2 C3 1.418(5) . ? C3 C4 1.410(5) . ? C4 C5 1.416(5) . ? C6 C7 1.391(6) . ? C6 C10 1.395(5) . ? C7 C8 1.388(6) . ? C8 C9 1.400(7) . ? C9 C10 1.404(6) . ? C11 C11 1.528(7) 3_556 ? C12 C12 1.335(7) 3_556 ? C13 S2 1.733(3) 3_556 ? 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 C10 Fe1 C9 40.6(2) . . ? C10 Fe1 C5 120.4(2) . . ? C9 Fe1 C5 107.5(2) . . ? C10 Fe1 C1 106.1(2) . . ? C9 Fe1 C1 123.7(2) . . ? C5 Fe1 C1 40.83(14) . . ? C10 Fe1 C2 124.3(2) . . ? C9 Fe1 C2 161.2(2) . . ? C5 Fe1 C2 68.50(15) . . ? C1 Fe1 C2 41.30(14) . . ? C10 Fe1 C8 67.9(2) . . ? C9 Fe1 C8 40.3(2) . . ? C5 Fe1 C8 125.4(2) . . ? C1 Fe1 C8 161.2(2) . . ? C2 Fe1 C8 156.8(2) . . ? C10 Fe1 C6 40.2(2) . . ? C9 Fe1 C6 67.4(2) . . ? C5 Fe1 C6 155.7(2) . . ? C1 Fe1 C6 120.6(2) . . ? C2 Fe1 C6 108.19(15) . . ? C8 Fe1 C6 67.1(2) . . ? C10 Fe1 C3 161.7(2) . . ? C9 Fe1 C3 156.7(2) . . ? C5 Fe1 C3 68.1(2) . . ? C1 Fe1 C3 68.9(2) . . ? C2 Fe1 C3 40.61(15) . . ? C8 Fe1 C3 122.3(2) . . ? C6 Fe1 C3 126.0(2) . . ? C10 Fe1 C4 156.1(2) . . ? C9 Fe1 C4 121.6(2) . . ? C5 Fe1 C4 40.57(14) . . ? C1 Fe1 C4 68.7(2) . . ? C2 Fe1 C4 68.15(15) . . ? C8 Fe1 C4 109.1(2) . . ? C6 Fe1 C4 162.6(2) . . ? C3 Fe1 C4 40.22(14) . . ? C10 Fe1 C7 67.2(2) . . ? C9 Fe1 C7 67.0(2) . . ? C5 Fe1 C7 162.4(2) . . ? C1 Fe1 C7 156.3(2) . . ? C2 Fe1 C7 122.2(2) . . ? C8 Fe1 C7 39.6(2) . . ? C6 Fe1 C7 39.7(2) . . ? C3 Fe1 C7 109.9(2) . . ? C4 Fe1 C7 126.6(2) . . ? C12 S1 C11 100.3(2) . . ? C13 S2 C12 97.4(2) . . ? C5 C1 C2 106.7(4) . . ? C5 C1 C11 125.3(3) . . ? C2 C1 C11 127.9(3) . . ? C5 C1 Fe1 69.5(2) . . ? C2 C1 Fe1 69.5(2) . . ? C11 C1 Fe1 125.3(3) . . ? C3 C2 C1 108.2(3) . . ? C3 C2 Fe1 70.2(2) . . ? C1 C2 Fe1 69.2(2) . . ? C4 C3 C2 108.2(4) . . ? C4 C3 Fe1 70.0(2) . . ? C2 C3 Fe1 69.2(2) . . ? C3 C4 C5 108.0(3) . . ? C3 C4 Fe1 69.8(2) . . ? C5 C4 Fe1 68.9(2) . . ? C4 C5 C1 108.9(3) . . ? C4 C5 Fe1 70.5(2) . . ? C1 C5 Fe1 69.7(2) . . ? C7 C6 C10 108.2(4) . . ? C7 C6 Fe1 70.8(2) . . ? C10 C6 Fe1 69.1(2) . . ? C8 C7 C6 108.4(4) . . ? C8 C7 Fe1 69.4(3) . . ? C6 C7 Fe1 69.5(2) . . ? C7 C8 C9 107.9(5) . . ? C7 C8 Fe1 71.0(2) . . ? C9 C8 Fe1 69.4(3) . . ? C8 C9 C10 107.8(4) . . ? C8 C9 Fe1 70.2(3) . . ? C10 C9 Fe1 69.4(2) . . ? C6 C10 C9 107.6(4) . . ? C6 C10 Fe1 70.8(2) . . ? C9 C10 Fe1 70.0(3) . . ? C1 C11 C11 113.0(4) . 3_556 ? C1 C11 S1 112.9(3) . . ? C11 C11 S1 112.6(2) 3_556 . ? C12 C12 S2 116.22(12) 3_556 . ? C12 C12 S1 129.01(11) 3_556 . ? S2 C12 S1 114.8(2) . . ? S3 C13 S2 123.66(14) . 3_556 ? S3 C13 S2 123.66(14) . . ? S2 C13 S2 112.7(3) 3_556 . ? 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 C10 Fe1 C1 C5 -118.1(3) . . . . ? C9 Fe1 C1 C5 -77.3(3) . . . . ? C5 Fe1 C1 C5 0.000(1) . . . . ? C2 Fe1 C1 C5 117.9(3) . . . . ? C8 Fe1 C1 C5 -49.6(7) . . . . ? C6 Fe1 C1 C5 -159.2(2) . . . . ? C3 Fe1 C1 C5 80.5(2) . . . . ? C4 Fe1 C1 C5 37.2(2) . . . . ? C7 Fe1 C1 C5 172.1(4) . . . . ? C10 Fe1 C1 C2 124.0(3) . . . . ? C9 Fe1 C1 C2 164.8(3) . . . . ? C5 Fe1 C1 C2 -117.9(3) . . . . ? C2 Fe1 C1 C2 0.0 . . . . ? C8 Fe1 C1 C2 -167.5(5) . . . . ? C6 Fe1 C1 C2 82.9(3) . . . . ? C3 Fe1 C1 C2 -37.4(2) . . . . ? C4 Fe1 C1 C2 -80.7(2) . . . . ? C7 Fe1 C1 C2 54.2(5) . . . . ? C10 Fe1 C1 C11 1.4(3) . . . . ? C9 Fe1 C1 C11 42.1(4) . . . . ? C5 Fe1 C1 C11 119.5(4) . . . . ? C2 Fe1 C1 C11 -122.6(4) . . . . ? C8 Fe1 C1 C11 69.8(7) . . . . ? C6 Fe1 C1 C11 -39.8(4) . . . . ? C3 Fe1 C1 C11 -160.0(3) . . . . ? C4 Fe1 C1 C11 156.7(3) . . . . ? C7 Fe1 C1 C11 -68.4(5) . . . . ? C5 C1 C2 C3 -0.3(4) . . . . ? C11 C1 C2 C3 178.9(3) . . . . ? Fe1 C1 C2 C3 59.6(3) . . . . ? C5 C1 C2 Fe1 -59.8(3) . . . . ? C11 C1 C2 Fe1 119.4(4) . . . . ? Fe1 C1 C2 Fe1 0.0 . . . . ? C10 Fe1 C2 C3 166.1(2) . . . . ? C9 Fe1 C2 C3 -162.1(5) . . . . ? C5 Fe1 C2 C3 -81.0(2) . . . . ? C1 Fe1 C2 C3 -119.4(3) . . . . ? C8 Fe1 C2 C3 50.4(5) . . . . ? C6 Fe1 C2 C3 124.6(2) . . . . ? C3 Fe1 C2 C3 0.000(1) . . . . ? C4 Fe1 C2 C3 -37.2(2) . . . . ? C7 Fe1 C2 C3 83.2(3) . . . . ? C10 Fe1 C2 C1 -74.5(3) . . . . ? C9 Fe1 C2 C1 -42.7(6) . . . . ? C5 Fe1 C2 C1 38.4(2) . . . . ? C1 Fe1 C2 C1 0.0 . . . . ? C8 Fe1 C2 C1 169.8(4) . . . . ? C6 Fe1 C2 C1 -116.0(2) . . . . ? C3 Fe1 C2 C1 119.4(3) . . . . ? C4 Fe1 C2 C1 82.2(2) . . . . ? C7 Fe1 C2 C1 -157.3(2) . . . . ? C1 C2 C3 C4 0.4(4) . . . . ? Fe1 C2 C3 C4 59.4(3) . . . . ? C1 C2 C3 Fe1 -59.0(3) . . . . ? Fe1 C2 C3 Fe1 0.0 . . . . ? C10 Fe1 C3 C4 -159.0(5) . . . . ? C9 Fe1 C3 C4 46.0(6) . . . . ? C5 Fe1 C3 C4 -37.5(2) . . . . ? C1 Fe1 C3 C4 -81.6(2) . . . . ? C2 Fe1 C3 C4 -119.6(3) . . . . ? C8 Fe1 C3 C4 81.5(3) . . . . ? C6 Fe1 C3 C4 165.2(2) . . . . ? C4 Fe1 C3 C4 0.0 . . . . ? C7 Fe1 C3 C4 123.7(2) . . . . ? C10 Fe1 C3 C2 -39.4(6) . . . . ? C9 Fe1 C3 C2 165.5(4) . . . . ? C5 Fe1 C3 C2 82.0(2) . . . . ? C1 Fe1 C3 C2 38.0(2) . . . . ? C2 Fe1 C3 C2 0.000(1) . . . . ? C8 Fe1 C3 C2 -158.9(3) . . . . ? C6 Fe1 C3 C2 -75.2(3) . . . . ? C4 Fe1 C3 C2 119.6(3) . . . . ? C7 Fe1 C3 C2 -116.7(2) . . . . ? C2 C3 C4 C5 -0.4(4) . . . . ? Fe1 C3 C4 C5 58.5(3) . . . . ? C2 C3 C4 Fe1 -58.9(3) . . . . ? Fe1 C3 C4 Fe1 0.0 . . . . ? C10 Fe1 C4 C3 163.9(4) . . . . ? C9 Fe1 C4 C3 -160.5(3) . . . . ? C5 Fe1 C4 C3 119.6(3) . . . . ? C1 Fe1 C4 C3 82.1(2) . . . . ? C2 Fe1 C4 C3 37.6(2) . . . . ? C8 Fe1 C4 C3 -117.8(3) . . . . ? C6 Fe1 C4 C3 -43.5(6) . . . . ? C3 Fe1 C4 C3 0.0 . . . . ? C7 Fe1 C4 C3 -77.1(3) . . . . ? C10 Fe1 C4 C5 44.3(5) . . . . ? C9 Fe1 C4 C5 79.9(3) . . . . ? C5 Fe1 C4 C5 0.0 . . . . ? C1 Fe1 C4 C5 -37.5(2) . . . . ? C2 Fe1 C4 C5 -82.0(2) . . . . ? C8 Fe1 C4 C5 122.6(3) . . . . ? C6 Fe1 C4 C5 -163.1(4) . . . . ? C3 Fe1 C4 C5 -119.6(3) . . . . ? C7 Fe1 C4 C5 163.3(2) . . . . ? C3 C4 C5 C1 0.2(4) . . . . ? Fe1 C4 C5 C1 59.2(3) . . . . ? C3 C4 C5 Fe1 -59.0(3) . . . . ? Fe1 C4 C5 Fe1 0.0 . . . . ? C2 C1 C5 C4 0.0(4) . . . . ? C11 C1 C5 C4 -179.2(3) . . . . ? Fe1 C1 C5 C4 -59.8(3) . . . . ? C2 C1 C5 Fe1 59.8(3) . . . . ? C11 C1 C5 Fe1 -119.4(4) . . . . ? Fe1 C1 C5 Fe1 0.000(1) . . . . ? C10 Fe1 C5 C4 -160.9(2) . . . . ? C9 Fe1 C5 C4 -118.4(3) . . . . ? C1 Fe1 C5 C4 119.9(3) . . . . ? C2 Fe1 C5 C4 81.1(2) . . . . ? C8 Fe1 C5 C4 -77.6(3) . . . . ? C6 Fe1 C5 C4 167.8(3) . . . . ? C3 Fe1 C5 C4 37.2(2) . . . . ? C4 Fe1 C5 C4 0.0 . . . . ? C7 Fe1 C5 C4 -49.6(6) . . . . ? C10 Fe1 C5 C1 79.2(3) . . . . ? C9 Fe1 C5 C1 121.7(3) . . . . ? C1 Fe1 C5 C1 0.000(2) . . . . ? C2 Fe1 C5 C1 -38.8(2) . . . . ? C8 Fe1 C5 C1 162.5(3) . . . . ? C6 Fe1 C5 C1 47.9(4) . . . . ? C3 Fe1 C5 C1 -82.7(2) . . . . ? C4 Fe1 C5 C1 -119.9(3) . . . . ? C7 Fe1 C5 C1 -169.5(5) . . . . ? C10 Fe1 C6 C7 119.2(3) . . . . ? C9 Fe1 C6 C7 80.7(3) . . . . ? C5 Fe1 C6 C7 163.3(3) . . . . ? C1 Fe1 C6 C7 -162.4(2) . . . . ? C2 Fe1 C6 C7 -118.8(3) . . . . ? C8 Fe1 C6 C7 36.8(3) . . . . ? C3 Fe1 C6 C7 -77.3(3) . . . . ? C4 Fe1 C6 C7 -44.0(6) . . . . ? C7 Fe1 C6 C7 0.000(2) . . . . ? C10 Fe1 C6 C10 0.0 . . . . ? C9 Fe1 C6 C10 -38.5(3) . . . . ? C5 Fe1 C6 C10 44.1(5) . . . . ? C1 Fe1 C6 C10 78.4(3) . . . . ? C2 Fe1 C6 C10 122.0(3) . . . . ? C8 Fe1 C6 C10 -82.4(3) . . . . ? C3 Fe1 C6 C10 163.5(3) . . . . ? C4 Fe1 C6 C10 -163.2(4) . . . . ? C7 Fe1 C6 C10 -119.2(3) . . . . ? C10 C6 C7 C8 0.5(5) . . . . ? Fe1 C6 C7 C8 -58.6(3) . . . . ? C10 C6 C7 Fe1 59.1(3) . . . . ? Fe1 C6 C7 Fe1 0.000(1) . . . . ? C10 Fe1 C7 C8 82.4(3) . . . . ? C9 Fe1 C7 C8 38.2(3) . . . . ? C5 Fe1 C7 C8 -36.9(7) . . . . ? C1 Fe1 C7 C8 160.4(4) . . . . ? C2 Fe1 C7 C8 -160.4(3) . . . . ? C8 Fe1 C7 C8 0.000(2) . . . . ? C6 Fe1 C7 C8 120.1(4) . . . . ? C3 Fe1 C7 C8 -117.0(3) . . . . ? C4 Fe1 C7 C8 -75.0(3) . . . . ? C10 Fe1 C7 C6 -37.6(2) . . . . ? C9 Fe1 C7 C6 -81.9(3) . . . . ? C5 Fe1 C7 C6 -156.9(5) . . . . ? C1 Fe1 C7 C6 40.3(5) . . . . ? C2 Fe1 C7 C6 79.6(3) . . . . ? C8 Fe1 C7 C6 -120.1(4) . . . . ? C6 Fe1 C7 C6 0.000(2) . . . . ? C3 Fe1 C7 C6 123.0(2) . . . . ? C4 Fe1 C7 C6 165.0(2) . . . . ? C6 C7 C8 C9 -1.2(5) . . . . ? Fe1 C7 C8 C9 -59.9(3) . . . . ? C6 C7 C8 Fe1 58.7(3) . . . . ? Fe1 C7 C8 Fe1 0.000(1) . . . . ? C10 Fe1 C8 C7 -80.5(3) . . . . ? C9 Fe1 C8 C7 -118.5(4) . . . . ? C5 Fe1 C8 C7 167.1(3) . . . . ? C1 Fe1 C8 C7 -155.2(5) . . . . ? C2 Fe1 C8 C7 46.0(6) . . . . ? C6 Fe1 C8 C7 -36.8(3) . . . . ? C3 Fe1 C8 C7 82.4(3) . . . . ? C4 Fe1 C8 C7 124.9(3) . . . . ? C7 Fe1 C8 C7 0.000(2) . . . . ? C10 Fe1 C8 C9 38.0(3) . . . . ? C9 Fe1 C8 C9 0.0 . . . . ? C5 Fe1 C8 C9 -74.4(4) . . . . ? C1 Fe1 C8 C9 -36.7(7) . . . . ? C2 Fe1 C8 C9 164.5(4) . . . . ? C6 Fe1 C8 C9 81.6(3) . . . . ? C3 Fe1 C8 C9 -159.2(3) . . . . ? C4 Fe1 C8 C9 -116.6(3) . . . . ? C7 Fe1 C8 C9 118.5(4) . . . . ? C7 C8 C9 C10 1.4(5) . . . . ? Fe1 C8 C9 C10 -59.5(3) . . . . ? C7 C8 C9 Fe1 60.9(3) . . . . ? Fe1 C8 C9 Fe1 0.0 . . . . ? C10 Fe1 C9 C8 -118.8(4) . . . . ? C5 Fe1 C9 C8 124.6(3) . . . . ? C1 Fe1 C9 C8 166.6(3) . . . . ? C2 Fe1 C9 C8 -160.9(5) . . . . ? C8 Fe1 C9 C8 0.0 . . . . ? C6 Fe1 C9 C8 -80.7(3) . . . . ? C3 Fe1 C9 C8 49.5(6) . . . . ? C4 Fe1 C9 C8 82.5(3) . . . . ? C7 Fe1 C9 C8 -37.5(3) . . . . ? C10 Fe1 C9 C10 0.000(2) . . . . ? C5 Fe1 C9 C10 -116.6(3) . . . . ? C1 Fe1 C9 C10 -74.6(3) . . . . ? C2 Fe1 C9 C10 -42.0(6) . . . . ? C8 Fe1 C9 C10 118.8(4) . . . . ? C6 Fe1 C9 C10 38.1(3) . . . . ? C3 Fe1 C9 C10 168.3(4) . . . . ? C4 Fe1 C9 C10 -158.7(3) . . . . ? C7 Fe1 C9 C10 81.3(3) . . . . ? C7 C6 C10 C9 0.3(5) . . . . ? Fe1 C6 C10 C9 60.5(3) . . . . ? C7 C6 C10 Fe1 -60.2(3) . . . . ? Fe1 C6 C10 Fe1 0.0 . . . . ? C8 C9 C10 C6 -1.1(5) . . . . ? Fe1 C9 C10 C6 -61.1(3) . . . . ? C8 C9 C10 Fe1 60.0(3) . . . . ? Fe1 C9 C10 Fe1 0.000(1) . . . . ? C9 Fe1 C10 C6 117.9(4) . . . . ? C5 Fe1 C10 C6 -160.6(2) . . . . ? C1 Fe1 C10 C6 -118.7(3) . . . . ? C2 Fe1 C10 C6 -77.2(3) . . . . ? C8 Fe1 C10 C6 80.2(3) . . . . ? C6 Fe1 C10 C6 0.0 . . . . ? C3 Fe1 C10 C6 -47.2(7) . . . . ? C4 Fe1 C10 C6 167.6(4) . . . . ? C7 Fe1 C10 C6 37.2(2) . . . . ? C9 Fe1 C10 C9 0.000(2) . . . . ? C5 Fe1 C10 C9 81.5(3) . . . . ? C1 Fe1 C10 C9 123.4(3) . . . . ? C2 Fe1 C10 C9 164.9(3) . . . . ? C8 Fe1 C10 C9 -37.7(3) . . . . ? C6 Fe1 C10 C9 -117.9(4) . . . . ? C3 Fe1 C10 C9 -165.1(5) . . . . ? C4 Fe1 C10 C9 49.7(5) . . . . ? C7 Fe1 C10 C9 -80.7(3) . . . . ? C5 C1 C11 C11 -71.3(4) . . . 3_556 ? C2 C1 C11 C11 109.6(4) . . . 3_556 ? Fe1 C1 C11 C11 -160.0(2) . . . 3_556 ? C5 C1 C11 S1 159.5(3) . . . . ? C2 C1 C11 S1 -19.6(5) . . . . ? Fe1 C1 C11 S1 70.9(3) . . . . ? C12 S1 C11 C1 79.5(3) . . . . ? C12 S1 C11 C11 -49.9(4) . . . 3_556 ? C13 S2 C12 C12 1.7(5) . . . 3_556 ? C13 S2 C12 S1 -178.7(2) . . . . ? C11 S1 C12 C12 14.9(6) . . . 3_556 ? C11 S1 C12 S2 -164.7(2) . . . . ? C12 S2 C13 S3 179.53(13) . . . . ? C12 S2 C13 S2 -0.47(13) . . . 3_556 ? _refine_diff_density_max 0.382 _refine_diff_density_min -0.310 _refine_diff_density_rms 0.078