data_1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H34 B F4 Fe2 S2' _chemical_formula_weight 609.16 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' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'F' 'F' 0.0171 0.0103 '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 'Cmca ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1, z+1/2' '-x+1/2, y+1, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y-1/2, -z-1/2' 'x, -y-1/2, z-1/2' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y, -z-1/2' 'x+1/2, -y, z-1/2' '-x+1/2, y+1/2, z' _cell_length_a 15.566(4) _cell_length_b 26.416(6) _cell_length_c 13.530(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5563(2) _cell_formula_units_Z 8 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.455 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2520 _exptl_absorpt_coefficient_mu 1.233 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.7318 _exptl_absorpt_correction_T_max 0.7994 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14942 _diffrn_reflns_av_R_equivalents 0.0374 _diffrn_reflns_av_sigmaI/netI 0.0256 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.14 _diffrn_reflns_theta_max 24.99 _reflns_number_total 2554 _reflns_number_gt 1889 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1048P)^2^+0.8860P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2554 _refine_ls_number_parameters 266 _refine_ls_number_restraints 230 _refine_ls_R_factor_all 0.0614 _refine_ls_R_factor_gt 0.0421 _refine_ls_wR_factor_ref 0.1454 _refine_ls_wR_factor_gt 0.1309 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_restrained_S_all 1.010 _refine_ls_shift/su_max 0.018 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.40025(6) 0.33710(3) 0.20413(6) 0.0577(3) Uani 1 1 d . . . Fe1 Fe 0.5000 0.39286(2) 0.17727(5) 0.0528(3) Uani 1 2 d S . . Fe2 Fe 0.5000 0.32482(2) 0.32418(4) 0.0480(3) Uani 1 2 d S . . C1 C 0.4555(6) 0.4355(4) 0.0533(8) 0.074(3) Uani 0.643(8) 1 d PU . 1 C2 C 0.4267(8) 0.4577(4) 0.1428(8) 0.064(3) Uani 0.643(8) 1 d PU . 1 C3 C 0.5000 0.4734(5) 0.1969(11) 0.063(3) Uani 0.643(8) 2 d SPU . 1 C4 C 0.4000(8) 0.4154(3) -0.0286(7) 0.148(5) Uani 0.643(8) 1 d PU . 1 H4A H 0.3890 0.4418 -0.0756 0.222 Uiso 0.643(8) 1 calc PR . 1 H4B H 0.3465 0.4036 -0.0016 0.222 Uiso 0.643(8) 1 calc PR . 1 H4C H 0.4289 0.3879 -0.0608 0.222 Uiso 0.643(8) 1 calc PR . 1 C5 C 0.3328(5) 0.4672(3) 0.1703(8) 0.115(4) Uani 0.643(8) 1 d PU . 1 H5A H 0.3153 0.4997 0.1456 0.173 Uiso 0.643(8) 1 calc PR . 1 H5B H 0.3268 0.4666 0.2409 0.173 Uiso 0.643(8) 1 calc PR . 1 H5C H 0.2974 0.4413 0.1417 0.173 Uiso 0.643(8) 1 calc PR . 1 C6 C 0.5000 0.5060(4) 0.2865(8) 0.112(4) Uani 0.643(8) 2 d SPU . 1 H6A H 0.5000 0.5408 0.2666 0.167 Uiso 0.643(8) 2 d SPR . 1 H6B H 0.4496 0.4991 0.3252 0.167 Uiso 0.643(8) 1 d PR . 1 C1' C 0.4555(10) 0.4685(6) 0.1989(13) 0.067(4) Uani 0.357(8) 1 d PU . 2 C2' C 0.4267(18) 0.4464(8) 0.1072(16) 0.067(5) Uani 0.357(8) 1 d PU . 2 C3' C 0.5000 0.4324(13) 0.051(3) 0.067(6) Uani 0.357(8) 2 d SPU . 2 C4' C 0.3975(14) 0.4909(6) 0.2781(13) 0.131(7) Uani 0.357(8) 1 d PU . 2 H4'A H 0.3907 0.5265 0.2666 0.197 Uiso 0.357(8) 1 calc PR . 2 H4'B H 0.4229 0.4856 0.3419 0.197 Uiso 0.357(8) 1 calc PR . 2 H4'C H 0.3424 0.4747 0.2757 0.197 Uiso 0.357(8) 1 calc PR . 2 C5' C 0.3330(9) 0.4390(6) 0.0735(16) 0.119(6) Uani 0.357(8) 1 d PU . 2 H5'A H 0.3127 0.4694 0.0425 0.179 Uiso 0.357(8) 1 calc PR . 2 H5'B H 0.2977 0.4314 0.1298 0.179 Uiso 0.357(8) 1 calc PR . 2 H5'C H 0.3301 0.4115 0.0272 0.179 Uiso 0.357(8) 1 calc PR . 2 C6' C 0.5000 0.4121(7) -0.0467(14) 0.112(7) Uani 0.357(8) 2 d SPU . 2 H6'A H 0.5000 0.4389 -0.0946 0.168 Uiso 0.357(8) 2 d SPR . 2 H6'B H 0.5504 0.3916 -0.0554 0.168 Uiso 0.357(8) 1 d PR . 2 C7 C 0.5000 0.2771(5) 0.4450(9) 0.080(4) Uani 0.839(7) 2 d SPU . 1 C8 C 0.5742(7) 0.3082(3) 0.4467(6) 0.072(3) Uani 0.839(7) 1 d PU . 1 C9 C 0.5454(3) 0.3591(3) 0.4522(3) 0.0609(14) Uani 0.839(7) 1 d PU . 1 C10 C 0.5000 0.2212(3) 0.4454(6) 0.145(5) Uani 0.839(7) 2 d SPU . 1 H10A H 0.5000 0.2088 0.5121 0.218 Uiso 0.839(7) 2 d SPR . 1 H10B H 0.4496 0.2092 0.4117 0.218 Uiso 0.839(7) 1 d PR . 1 C11 C 0.6662(4) 0.2917(4) 0.4482(4) 0.141(4) Uani 0.839(7) 1 d PU . 1 H11A H 0.6844 0.2869 0.5153 0.212 Uiso 0.839(7) 1 calc PR . 1 H11B H 0.7012 0.3173 0.4177 0.212 Uiso 0.839(7) 1 calc PR . 1 H11C H 0.6721 0.2605 0.4125 0.212 Uiso 0.839(7) 1 calc PR . 1 C12 C 0.6016(5) 0.4048(3) 0.4644(4) 0.120(3) Uani 0.839(7) 1 d PU . 1 H12A H 0.6112 0.4109 0.5335 0.180 Uiso 0.839(7) 1 calc PR . 1 H12B H 0.5738 0.4337 0.4355 0.180 Uiso 0.839(7) 1 calc PR . 1 H12C H 0.6556 0.3991 0.4320 0.180 Uiso 0.839(7) 1 calc PR . 1 C7' C 0.5000 0.359(2) 0.462(3) 0.054(7) Uani 0.161(7) 2 d SPU . 2 C8' C 0.571(3) 0.3267(19) 0.455(4) 0.057(5) Uani 0.161(7) 1 d PU . 2 C9' C 0.540(3) 0.2770(18) 0.447(3) 0.063(6) Uani 0.161(7) 1 d PU . 2 C10' C 0.5000 0.4185(18) 0.485(3) 0.131(13) Uani 0.161(7) 2 d SPDU . 2 H10D H 0.5000 0.4277 0.5533 0.196 Uiso 0.161(7) 2 d SPR . 2 H10E H 0.5504 0.4321 0.4534 0.196 Uiso 0.161(7) 1 d PR . 2 C11' C 0.6654(17) 0.3450(13) 0.461(2) 0.136(11) Uani 0.161(7) 1 d PDU . 2 H11D H 0.6849 0.3429 0.5286 0.204 Uiso 0.161(7) 1 calc PR . 2 H11E H 0.6690 0.3794 0.4392 0.204 Uiso 0.161(7) 1 calc PR . 2 H11F H 0.7009 0.3240 0.4203 0.204 Uiso 0.161(7) 1 calc PR . 2 C12' C 0.598(2) 0.2289(10) 0.4422(17) 0.115(10) Uani 0.161(7) 1 d PDU . 2 H12D H 0.6069 0.2164 0.5079 0.172 Uiso 0.161(7) 1 calc PR . 2 H12E H 0.6517 0.2374 0.4126 0.172 Uiso 0.161(7) 1 calc PR . 2 H12F H 0.5697 0.2033 0.4034 0.172 Uiso 0.161(7) 1 calc PR . 2 C13 C 0.4549(3) 0.27866(12) 0.2050(2) 0.0582(9) Uani 1 1 d . . . C14 C 0.4101(3) 0.23142(15) 0.2056(2) 0.0783(13) Uani 1 1 d . . . H14A H 0.3505 0.2308 0.2086 0.094 Uiso 1 1 calc R . . C15 C 0.4547(3) 0.18790(16) 0.2019(3) 0.0946(18) Uani 1 1 d . . . H15 H 0.4254 0.1573 0.1993 0.113 Uiso 1 1 calc R . . B1 B 0.2500 0.1132(5) 0.2500 0.160(6) Uani 1 2 d S . . F1 F 0.3143(4) 0.09080(19) 0.2197(5) 0.253(3) Uani 1 1 d . . . F2 F 0.2331(5) 0.1526(3) 0.1815(4) 0.222(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0560(6) 0.0637(6) 0.0533(5) 0.0114(4) -0.0083(4) -0.0074(4) Fe1 0.0534(5) 0.0465(4) 0.0585(5) 0.0077(3) 0.000 0.000 Fe2 0.0513(4) 0.0579(5) 0.0347(4) 0.0032(2) 0.000 0.000 C1 0.111(8) 0.047(4) 0.064(4) 0.017(4) -0.019(7) -0.007(6) C2 0.059(4) 0.049(5) 0.083(7) 0.012(5) -0.001(6) 0.005(4) C3 0.070(9) 0.049(5) 0.068(5) -0.004(4) 0.000 0.000 C4 0.251(13) 0.078(5) 0.115(7) 0.023(5) -0.108(8) -0.019(7) C5 0.074(5) 0.088(6) 0.184(10) 0.041(6) 0.019(6) 0.019(4) C6 0.186(14) 0.063(6) 0.086(6) -0.016(5) 0.000 0.000 C1' 0.074(11) 0.047(6) 0.081(8) 0.007(6) 0.008(9) 0.007(8) C2' 0.075(8) 0.047(8) 0.080(10) 0.018(8) -0.008(9) -0.002(7) C3' 0.089(15) 0.048(9) 0.062(9) 0.005(7) 0.000 0.000 C4' 0.177(17) 0.086(10) 0.131(12) 0.004(9) 0.055(12) 0.035(10) C5' 0.069(8) 0.106(11) 0.184(16) 0.064(11) -0.035(10) 0.005(8) C6' 0.199(19) 0.065(10) 0.071(10) 0.020(8) 0.000 0.000 C7 0.133(12) 0.074(5) 0.033(4) 0.013(3) 0.000 0.000 C8 0.072(4) 0.106(7) 0.038(3) 0.008(4) -0.003(3) 0.028(5) C9 0.057(3) 0.087(4) 0.039(2) -0.002(2) -0.005(2) -0.007(4) C10 0.298(16) 0.078(6) 0.060(5) 0.027(4) 0.000 0.000 C11 0.100(5) 0.257(10) 0.067(3) 0.018(5) -0.009(3) 0.092(6) C12 0.149(7) 0.130(5) 0.082(4) -0.001(4) -0.032(4) -0.063(5) C7' 0.056(15) 0.065(12) 0.041(12) -0.017(10) 0.000 0.000 C8' 0.048(10) 0.080(12) 0.041(9) -0.009(10) -0.011(8) -0.007(10) C9' 0.089(13) 0.073(11) 0.027(9) 0.003(9) -0.012(10) 0.025(11) C10' 0.17(3) 0.13(3) 0.09(2) -0.02(2) 0.000 0.000 C11' 0.069(17) 0.27(3) 0.067(15) 0.00(2) -0.022(14) -0.03(2) C12' 0.20(2) 0.112(18) 0.037(11) 0.003(11) -0.012(14) 0.095(18) C13 0.086(2) 0.0524(19) 0.0361(14) 0.0070(13) -0.0053(14) -0.0076(16) C14 0.118(4) 0.069(3) 0.0472(19) 0.0072(16) -0.006(2) -0.029(3) C15 0.172(5) 0.055(2) 0.057(2) 0.0044(17) -0.006(2) -0.018(3) B1 0.208(17) 0.099(8) 0.172(12) 0.000 0.093(12) 0.000 F1 0.251(7) 0.124(3) 0.383(8) 0.026(5) 0.181(6) 0.055(4) F2 0.222(6) 0.226(6) 0.219(6) 0.047(3) 0.028(4) -0.011(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 S1 C13 1.763(4) . ? S1 Fe1 2.1710(10) . ? S1 Fe2 2.2703(10) . ? Fe1 C3' 2.00(4) . ? Fe1 C2' 2.05(2) . ? Fe1 C2' 2.05(2) 12_655 ? Fe1 C2 2.110(11) 12_655 ? Fe1 C2 2.110(11) . ? Fe1 C1' 2.134(16) 12_655 ? Fe1 C1' 2.134(15) . ? Fe1 C1 2.136(10) . ? Fe1 C1 2.136(10) 12_655 ? Fe1 C3 2.143(14) . ? Fe1 S1 2.1710(10) 12_655 ? Fe2 C7 2.064(13) . ? Fe2 C8 2.068(9) 12_655 ? Fe2 C8 2.068(9) . ? Fe2 C9 2.078(5) 12_655 ? Fe2 C9 2.078(5) . ? Fe2 C7' 2.08(4) . ? Fe2 C8' 2.09(5) 12_655 ? Fe2 C8' 2.09(5) . ? Fe2 C13 2.140(3) . ? Fe2 C13 2.140(3) 12_655 ? Fe2 C9' 2.17(4) 12_655 ? Fe2 C9' 2.17(4) . ? C1 C1 1.39(2) 12_655 ? C1 C2 1.417(14) . ? C1 C4 1.502(13) . ? C2 C3 1.418(15) . ? C2 C5 1.529(15) . ? C3 C2 1.418(15) 12_655 ? C3 C6 1.487(17) . ? C1' C1' 1.39(3) 12_655 ? C1' C2' 1.44(2) . ? C1' C4' 1.52(2) . ? C2' C3' 1.42(4) . ? C2' C5' 1.54(3) . ? C3' C2' 1.42(4) 12_655 ? C3' C6' 1.43(4) . ? C7 C8 1.417(15) . ? C7 C8 1.417(15) 12_655 ? C7 C10 1.477(17) . ? C8 C9 1.420(9) . ? C8 C11 1.497(11) . ? C9 C9 1.415(10) 12_655 ? C9 C12 1.498(8) . ? C7' C8' 1.41(7) 12_655 ? C7' C8' 1.41(7) . ? C7' C10' 1.59(7) . ? C8' C9' 1.41(7) . ? C8' C11' 1.55(6) . ? C9' C9' 1.23(10) 12_655 ? C9' C12' 1.56(5) . ? C13 C13 1.404(8) 12_655 ? C13 C14 1.430(5) . ? C14 C15 1.344(6) . ? C15 C15 1.409(10) 12_655 ? B1 F1 1.233(7) 7_545 ? B1 F1 1.233(7) . ? B1 F2 1.417(10) 7_545 ? B1 F2 1.417(10) . ? 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 C13 S1 Fe1 104.48(13) . . ? C13 S1 Fe2 62.60(11) . . ? Fe1 S1 Fe2 74.18(4) . . ? C3' Fe1 C2' 41.0(9) . . ? C3' Fe1 C2' 41.0(9) . 12_655 ? C2' Fe1 C2' 67.6(15) . 12_655 ? C3' Fe1 C2 52.2(8) . 12_655 ? C2' Fe1 C2 68.8(5) . 12_655 ? C2' Fe1 C2 15.6(6) 12_655 12_655 ? C3' Fe1 C2 52.2(8) . . ? C2' Fe1 C2 15.6(6) . . ? C2' Fe1 C2 68.8(5) 12_655 . ? C2 Fe1 C2 65.5(7) 12_655 . ? C3' Fe1 C1' 68.2(11) . 12_655 ? C2' Fe1 C1' 66.3(7) . 12_655 ? C2' Fe1 C1' 40.3(7) 12_655 12_655 ? C2 Fe1 C1' 25.2(5) 12_655 12_655 ? C2 Fe1 C1' 56.4(6) . 12_655 ? C3' Fe1 C1' 68.2(11) . . ? C2' Fe1 C1' 40.3(7) . . ? C2' Fe1 C1' 66.3(7) 12_655 . ? C2 Fe1 C1' 56.4(6) 12_655 . ? C2 Fe1 C1' 25.2(5) . . ? C1' Fe1 C1' 37.9(9) 12_655 . ? C3' Fe1 C1 19.1(3) . . ? C2' Fe1 C1 24.8(6) . . ? C2' Fe1 C1 56.8(8) 12_655 . ? C2 Fe1 C1 64.8(4) 12_655 . ? C2 Fe1 C1 39.0(4) . . ? C1' Fe1 C1 73.7(5) 12_655 . ? C1' Fe1 C1 60.6(5) . . ? C3' Fe1 C1 19.1(3) . 12_655 ? C2' Fe1 C1 56.8(8) . 12_655 ? C2' Fe1 C1 24.8(6) 12_655 12_655 ? C2 Fe1 C1 39.0(4) 12_655 12_655 ? C2 Fe1 C1 64.8(4) . 12_655 ? C1' Fe1 C1 60.6(5) 12_655 12_655 ? C1' Fe1 C1 73.7(5) . 12_655 ? C1 Fe1 C1 37.9(5) . 12_655 ? C3' Fe1 C3 65.6(11) . . ? C2' Fe1 C3 51.1(7) . . ? C2' Fe1 C3 51.1(7) 12_655 . ? C2 Fe1 C3 38.9(4) 12_655 . ? C2 Fe1 C3 38.9(4) . . ? C1' Fe1 C3 19.0(4) 12_655 . ? C1' Fe1 C3 19.0(4) . . ? C1 Fe1 C3 64.7(5) . . ? C1 Fe1 C3 64.7(5) 12_655 . ? C3' Fe1 S1 119.8(6) . . ? C2' Fe1 S1 98.5(7) . . ? C2' Fe1 S1 160.7(7) 12_655 . ? C2 Fe1 S1 167.0(3) 12_655 . ? C2 Fe1 S1 101.6(3) . . ? C1' Fe1 S1 147.6(5) 12_655 . ? C1' Fe1 S1 112.3(4) . . ? C1 Fe1 S1 104.9(3) . . ? C1 Fe1 S1 136.2(3) 12_655 . ? C3 Fe1 S1 130.74(14) . . ? C3' Fe1 S1 119.8(6) . 12_655 ? C2' Fe1 S1 160.7(7) . 12_655 ? C2' Fe1 S1 98.5(7) 12_655 12_655 ? C2 Fe1 S1 101.6(3) 12_655 12_655 ? C2 Fe1 S1 167.0(3) . 12_655 ? C1' Fe1 S1 112.3(4) 12_655 12_655 ? C1' Fe1 S1 147.6(5) . 12_655 ? C1 Fe1 S1 136.2(3) . 12_655 ? C1 Fe1 S1 104.9(3) 12_655 12_655 ? C3 Fe1 S1 130.74(14) . 12_655 ? S1 Fe1 S1 91.33(6) . 12_655 ? C7 Fe2 C8 40.1(4) . 12_655 ? C7 Fe2 C8 40.1(4) . . ? C8 Fe2 C8 67.9(6) 12_655 . ? C7 Fe2 C9 66.8(4) . 12_655 ? C8 Fe2 C9 40.1(2) 12_655 12_655 ? C8 Fe2 C9 67.3(3) . 12_655 ? C7 Fe2 C9 66.8(4) . . ? C8 Fe2 C9 67.3(3) 12_655 . ? C8 Fe2 C9 40.1(2) . . ? C9 Fe2 C9 39.8(3) 12_655 . ? C7 Fe2 C7' 63.7(16) . . ? C8 Fe2 C7' 51.2(10) 12_655 . ? C8 Fe2 C7' 51.2(11) . . ? C9 Fe2 C7' 19.96(18) 12_655 . ? C9 Fe2 C7' 19.96(17) . . ? C7 Fe2 C8' 49.0(15) . 12_655 ? C8 Fe2 C8' 13.9(14) 12_655 12_655 ? C8 Fe2 C8' 67.8(13) . 12_655 ? C9 Fe2 C8' 26.3(13) 12_655 12_655 ? C9 Fe2 C8' 57.6(14) . 12_655 ? C7' Fe2 C8' 39.5(17) . 12_655 ? C7 Fe2 C8' 49.0(15) . . ? C8 Fe2 C8' 67.8(13) 12_655 . ? C8 Fe2 C8' 13.9(14) . . ? C9 Fe2 C8' 57.6(14) 12_655 . ? C9 Fe2 C8' 26.3(13) . . ? C7' Fe2 C8' 39.5(17) . . ? C8' Fe2 C8' 64(3) 12_655 . ? C7 Fe2 C13 104.4(4) . . ? C8 Fe2 C13 107.4(2) 12_655 . ? C8 Fe2 C13 131.8(2) . . ? C9 Fe2 C13 139.86(19) 12_655 . ? C9 Fe2 C13 171.0(2) . . ? C7' Fe2 C13 158.0(7) . . ? C8' Fe2 C13 118.5(14) 12_655 . ? C8' Fe2 C13 145.7(14) . . ? C7 Fe2 C13 104.4(4) . 12_655 ? C8 Fe2 C13 131.8(2) 12_655 12_655 ? C8 Fe2 C13 107.4(2) . 12_655 ? C9 Fe2 C13 171.0(2) 12_655 12_655 ? C9 Fe2 C13 139.86(19) . 12_655 ? C7' Fe2 C13 158.0(7) . 12_655 ? C8' Fe2 C13 145.7(14) 12_655 12_655 ? C8' Fe2 C13 118.5(14) . 12_655 ? C13 Fe2 C13 38.3(2) . 12_655 ? C7 Fe2 C9' 16.5(14) . 12_655 ? C8 Fe2 C9' 26.7(13) 12_655 12_655 ? C8 Fe2 C9' 54.8(13) . 12_655 ? C9 Fe2 C9' 61.4(12) 12_655 12_655 ? C9 Fe2 C9' 73.4(11) . 12_655 ? C7' Fe2 C9' 64.6(18) . 12_655 ? C8' Fe2 C9' 38.5(18) 12_655 12_655 ? C8' Fe2 C9' 61(2) . 12_655 ? C13 Fe2 C9' 98.6(11) . 12_655 ? C13 Fe2 C9' 109.6(12) 12_655 12_655 ? C7 Fe2 C9' 16.5(14) . . ? C8 Fe2 C9' 54.8(13) 12_655 . ? C8 Fe2 C9' 26.7(13) . . ? C9 Fe2 C9' 73.4(11) 12_655 . ? C9 Fe2 C9' 61.4(12) . . ? C7' Fe2 C9' 64.6(18) . . ? C8' Fe2 C9' 61(2) 12_655 . ? C8' Fe2 C9' 38.5(18) . . ? C13 Fe2 C9' 109.6(12) . . ? C13 Fe2 C9' 98.6(11) 12_655 . ? C9' Fe2 C9' 33(3) 12_655 . ? C1 C1 C2 108.4(7) 12_655 . ? C1 C1 C4 125.1(7) 12_655 . ? C2 C1 C4 126.4(11) . . ? C1 C1 Fe1 71.1(3) 12_655 . ? C2 C1 Fe1 69.5(6) . . ? C4 C1 Fe1 125.4(6) . . ? C1 C2 C3 107.9(11) . . ? C1 C2 C5 125.3(11) . . ? C3 C2 C5 126.5(9) . . ? C1 C2 Fe1 71.5(6) . . ? C3 C2 Fe1 71.8(8) . . ? C5 C2 Fe1 126.6(7) . . ? C2 C3 C2 107.2(13) . 12_655 ? C2 C3 C6 126.2(6) . . ? C2 C3 C6 126.2(6) 12_655 . ? C2 C3 Fe1 69.3(7) . . ? C2 C3 Fe1 69.3(7) 12_655 . ? C6 C3 Fe1 132.5(10) . . ? C1' C1' C2' 108.1(14) 12_655 . ? C1' C1' C4' 126.4(12) 12_655 . ? C2' C1' C4' 125.4(19) . . ? C1' C1' Fe1 71.1(4) 12_655 . ? C2' C1' Fe1 66.7(12) . . ? C4' C1' Fe1 130.8(11) . . ? C3' C2' C1' 108(2) . . ? C3' C2' C5' 125(2) . . ? C1' C2' C5' 127(2) . . ? C3' C2' Fe1 67.6(16) . . ? C1' C2' Fe1 73.0(12) . . ? C5' C2' Fe1 125.2(14) . . ? C2' C3' C2' 107(3) 12_655 . ? C2' C3' C6' 126.3(14) 12_655 . ? C2' C3' C6' 126.3(14) . . ? C2' C3' Fe1 71.4(16) 12_655 . ? C2' C3' Fe1 71.4(16) . . ? C6' C3' Fe1 126(2) . . ? C8 C7 C8 109.2(12) . 12_655 ? C8 C7 C10 125.4(6) . . ? C8 C7 C10 125.4(6) 12_655 . ? C8 C7 Fe2 70.1(6) . . ? C8 C7 Fe2 70.1(6) 12_655 . ? C10 C7 Fe2 127.8(9) . . ? C9 C8 C7 107.0(8) . . ? C9 C8 C11 125.2(9) . . ? C7 C8 C11 127.7(9) . . ? C9 C8 Fe2 70.4(4) . . ? C7 C8 Fe2 69.8(6) . . ? C11 C8 Fe2 127.4(5) . . ? C8 C9 C9 108.4(5) . 12_655 ? C8 C9 C12 125.8(7) . . ? C9 C9 C12 125.7(4) 12_655 . ? C8 C9 Fe2 69.6(4) . . ? C9 C9 Fe2 70.10(14) 12_655 . ? C12 C9 Fe2 129.9(4) . . ? C8' C7' C8' 104(4) 12_655 . ? C8' C7' C10' 128(2) 12_655 . ? C8' C7' C10' 128(2) . . ? C8' C7' Fe2 71(3) 12_655 . ? C8' C7' Fe2 71(3) . . ? C10' C7' Fe2 127(3) . . ? C9' C8' C7' 108(4) . . ? C9' C8' C11' 129(5) . . ? C7' C8' C11' 123(4) . . ? C9' C8' Fe2 74(3) . . ? C7' C8' Fe2 70(3) . . ? C11' C8' Fe2 124(3) . . ? C9' C9' C8' 111(3) 12_655 . ? C9' C9' C12' 125(3) 12_655 . ? C8' C9' C12' 124(5) . . ? C9' C9' Fe2 73.5(14) 12_655 . ? C8' C9' Fe2 68(3) . . ? C12' C9' Fe2 127(2) . . ? C13 C13 C14 119.2(3) 12_655 . ? C13 C13 S1 118.87(12) 12_655 . ? C14 C13 S1 121.9(3) . . ? C13 C13 Fe2 70.85(10) 12_655 . ? C14 C13 Fe2 130.8(2) . . ? S1 C13 Fe2 70.40(12) . . ? C15 C14 C13 119.6(5) . . ? C14 C15 C15 121.1(3) . 12_655 ? F1 B1 F1 122.6(12) 7_545 . ? F1 B1 F2 106.6(4) 7_545 7_545 ? F1 B1 F2 114.8(5) . 7_545 ? F1 B1 F2 114.8(5) 7_545 . ? F1 B1 F2 106.6(4) . . ? F2 B1 F2 85.7(9) 7_545 . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 24.99 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.553 _refine_diff_density_min -0.328 _refine_diff_density_rms 0.061