# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Duarte, Maria' _publ_contact_author_email teresa.duarte@ist.utl.pt _publ_section_title ; Effect of C-H...X interactions (X= O, S, p) in the supramolecular arrangements of 3-ferrocenyl-methoxy-benzo [b]thiophene isomers ; loop_ _publ_author_name M.Duarte J.Silva M.Marques 'M.Minas da Piedade' A.Ferreira ; S.Harjivan ; # Attachment '- compound IV+V.cif' data_IV _database_code_depnum_ccdc_archive 'CCDC 760582' #TrackingRef '- compound IV+V.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 3-ferrocenyl-6-methoxy-benzo(b)thiophene _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C19 H16 Fe O S' _chemical_formula_weight 348.23 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 P21/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 16.783(2) _cell_length_b 7.5603(11) _cell_length_c 12.1864(17) _cell_angle_alpha 90.00 _cell_angle_beta 100.689(8) _cell_angle_gamma 90.00 _cell_volume 1519.4(4) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 7845 _cell_measurement_theta_min 2.47 _cell_measurement_theta_max 37.40 _exptl_crystal_description plates _exptl_crystal_colour orange _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.522 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 720 _exptl_absorpt_coefficient_mu 1.128 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8059 _exptl_absorpt_correction_T_max 0.9354 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 32463 _diffrn_reflns_av_R_equivalents 0.0429 _diffrn_reflns_av_sigmaI/netI 0.0390 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.47 _diffrn_reflns_theta_max 37.40 _reflns_number_total 7845 _reflns_number_gt 5898 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _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^)+(0.0476P)^2^+0.1391P] 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 7845 _refine_ls_number_parameters 253 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0565 _refine_ls_R_factor_gt 0.0363 _refine_ls_wR_factor_ref 0.0942 _refine_ls_wR_factor_gt 0.0850 _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_restrained_S_all 1.012 _refine_ls_shift/su_max 0.007 _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 C15 C 0.44066(6) 0.17255(13) 0.55986(9) 0.01970(17) Uani 1 1 d . . . H17 H 0.3357(9) -0.188(2) 0.5789(13) 0.027(4) Uiso 1 1 d . . . H1 H 0.2794(10) -0.102(2) 0.2407(14) 0.033(4) Uiso 1 1 d . . . H15 H 0.4920(9) 0.225(2) 0.5886(13) 0.029(4) Uiso 1 1 d . . . H2 H 0.1501(9) -0.263(2) 0.2676(13) 0.028(4) Uiso 1 1 d . . . H12 H 0.2859(11) 0.538(2) 0.2833(15) 0.034(4) Uiso 1 1 d . . . H18 H 0.2380(9) -0.0430(19) 0.4442(13) 0.025(4) Uiso 1 1 d . . . H7 H 0.1131(11) 0.105(2) 0.3945(16) 0.043(5) Uiso 1 1 d . . . H3 H 0.0434(10) -0.222(2) 0.0978(15) 0.042(5) Uiso 1 1 d . . . H10 H 0.1767(11) 0.398(2) 0.1347(14) 0.035(4) Uiso 1 1 d . . . H5 H 0.2486(10) 0.036(2) 0.0496(14) 0.031(4) Uiso 1 1 d . . . H4 H 0.1042(12) -0.028(2) -0.0429(17) 0.046(5) Uiso 1 1 d . . . H8 H -0.0086(12) 0.117(3) 0.2362(16) 0.050(5) Uiso 1 1 d . . . H9 H 0.0285(11) 0.298(2) 0.0843(16) 0.043(5) Uiso 1 1 d . . . Fe1 Fe 0.137687(9) 0.06220(2) 0.178102(13) 0.02061(5) Uani 1 1 d . . . S1 S 0.397473(18) 0.45716(4) 0.41560(3) 0.02646(6) Uani 1 1 d . . . O1 O 0.47153(5) -0.09111(10) 0.67400(7) 0.02526(16) Uani 1 1 d . . . C16 C 0.42106(6) 0.00760(14) 0.59643(9) 0.01976(17) Uani 1 1 d . . . C14 C 0.30670(6) 0.18380(13) 0.43431(8) 0.01889(17) Uani 1 1 d . . . C11 C 0.26023(6) 0.29588(14) 0.34868(9) 0.02169(18) Uani 1 1 d . . . C13 C 0.38303(6) 0.25691(13) 0.47862(8) 0.01888(16) Uani 1 1 d . . . C17 C 0.34563(7) -0.07097(14) 0.55241(9) 0.02284(19) Uani 1 1 d . . . C18 C 0.28928(6) 0.01489(15) 0.47332(9) 0.02167(18) Uani 1 1 d . . . C2 C 0.15959(8) -0.20171(15) 0.20440(11) 0.0270(2) Uani 1 1 d . . . C12 C 0.30271(8) 0.44357(14) 0.33120(10) 0.0260(2) Uani 1 1 d . . . C19 C 0.54893(7) -0.01636(16) 0.71960(10) 0.0256(2) Uani 1 1 d . . . H19A H 0.5764(4) 0.0176(13) 0.6591(6) 0.038 Uiso 1 1 calc R . . H19B H 0.5816(4) -0.1035(10) 0.7669(8) 0.038 Uiso 1 1 calc R . . H19C H 0.54149(11) 0.0876(13) 0.7638(8) 0.038 Uiso 1 1 calc R . . C6 C 0.17754(6) 0.26351(15) 0.28744(9) 0.0245(2) Uani 1 1 d . . . C7 C 0.11366(7) 0.16555(19) 0.32319(10) 0.0300(2) Uani 1 1 d . . . C3 C 0.09864(8) -0.17535(17) 0.10727(11) 0.0304(2) Uani 1 1 d . . . C1 C 0.23108(7) -0.11320(15) 0.18772(11) 0.0257(2) Uani 1 1 d . . . C4 C 0.13253(9) -0.07105(17) 0.03029(11) 0.0318(3) Uani 1 1 d . . . C10 C 0.14559(8) 0.33216(16) 0.17782(10) 0.0304(2) Uani 1 1 d . . . C5 C 0.21469(8) -0.03288(16) 0.08018(11) 0.0295(2) Uani 1 1 d . . . C8 C 0.04341(7) 0.1750(2) 0.23598(12) 0.0375(3) Uani 1 1 d . . . C9 C 0.06318(8) 0.27795(19) 0.14760(13) 0.0377(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 C15 0.0191(4) 0.0181(4) 0.0217(4) 0.0004(3) 0.0031(3) -0.0027(3) Fe1 0.01830(7) 0.02284(8) 0.02064(7) -0.00370(5) 0.00346(5) 0.00045(5) S1 0.02667(13) 0.01898(12) 0.03199(14) 0.00602(9) 0.00089(10) -0.00475(9) O1 0.0268(4) 0.0222(3) 0.0254(4) 0.0057(3) 0.0014(3) -0.0016(3) C16 0.0220(4) 0.0184(4) 0.0194(4) 0.0009(3) 0.0054(3) -0.0008(3) C14 0.0187(4) 0.0190(4) 0.0193(4) -0.0025(3) 0.0042(3) -0.0015(3) C11 0.0219(4) 0.0215(4) 0.0211(4) -0.0033(3) 0.0025(3) 0.0021(3) C13 0.0200(4) 0.0162(4) 0.0207(4) 0.0002(3) 0.0044(3) -0.0021(3) C17 0.0244(5) 0.0202(4) 0.0247(5) 0.0018(4) 0.0065(4) -0.0061(3) C18 0.0200(4) 0.0223(4) 0.0234(4) -0.0024(4) 0.0058(3) -0.0054(3) C2 0.0306(5) 0.0225(5) 0.0288(5) 0.0000(4) 0.0077(4) -0.0042(4) C12 0.0293(5) 0.0208(5) 0.0261(5) 0.0020(4) 0.0004(4) 0.0022(4) C19 0.0253(5) 0.0266(5) 0.0236(5) 0.0013(4) 0.0011(4) 0.0009(4) C6 0.0221(4) 0.0250(5) 0.0249(5) -0.0067(4) 0.0007(4) 0.0050(4) C7 0.0197(5) 0.0434(7) 0.0273(5) -0.0113(5) 0.0056(4) 0.0025(4) C3 0.0323(6) 0.0285(6) 0.0294(5) -0.0059(4) 0.0034(5) -0.0092(4) C1 0.0232(5) 0.0217(5) 0.0332(6) -0.0043(4) 0.0079(4) 0.0021(4) C4 0.0453(7) 0.0292(6) 0.0215(5) -0.0045(4) 0.0072(5) -0.0012(5) C10 0.0342(6) 0.0226(5) 0.0302(5) -0.0041(4) -0.0051(5) 0.0078(4) C5 0.0362(6) 0.0243(5) 0.0327(6) -0.0029(4) 0.0188(5) -0.0013(4) C8 0.0188(5) 0.0533(8) 0.0389(7) -0.0173(6) 0.0014(5) 0.0078(5) C9 0.0298(6) 0.0380(7) 0.0389(7) -0.0110(5) -0.0102(5) 0.0141(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 C15 C16 1.3843(14) . ? C15 C13 1.4025(14) . ? C15 H15 0.955(15) . ? Fe1 C8 2.0352(12) . ? Fe1 C1 2.0398(11) . ? Fe1 C7 2.0406(12) . ? Fe1 C2 2.0433(12) . ? Fe1 C5 2.0452(12) . ? Fe1 C10 2.0453(13) . ? Fe1 C3 2.0470(12) . ? Fe1 C9 2.0469(13) . ? Fe1 C6 2.0515(11) . ? Fe1 C4 2.0517(12) . ? S1 C12 1.7295(13) . ? S1 C13 1.7348(10) . ? O1 C16 1.3679(13) . ? O1 C19 1.4309(14) . ? C16 C17 1.4111(15) . ? C14 C13 1.4076(14) . ? C14 C18 1.4120(15) . ? C14 C11 1.4537(15) . ? C11 C12 1.3626(16) . ? C11 C6 1.4692(15) . ? C17 C18 1.3808(16) . ? C17 H17 0.970(15) . ? C18 H18 0.973(15) . ? C2 C1 1.4209(16) . ? C2 C3 1.4277(18) . ? C2 H2 0.937(15) . ? C12 H12 0.934(17) . ? C19 H19A 0.9744 . ? C19 H19B 0.9744 . ? C19 H19C 0.9744 . ? C6 C7 1.4357(17) . ? C6 C10 1.4408(17) . ? C7 C8 1.4353(18) . ? C7 H7 0.983(18) . ? C3 C4 1.4224(18) . ? C3 H3 0.979(17) . ? C1 C5 1.4241(19) . ? C1 H1 0.942(17) . ? C4 C5 1.429(2) . ? C4 H4 0.99(2) . ? C10 C9 1.4238(19) . ? C10 H10 0.947(18) . ? C5 H5 0.901(18) . ? C8 C9 1.417(2) . ? C8 H8 0.98(2) . ? C9 H9 0.889(18) . ? 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 C16 C15 C13 117.57(9) . . ? C16 C15 H15 120.6(9) . . ? C13 C15 H15 121.8(9) . . ? C8 Fe1 C1 152.99(6) . . ? C8 Fe1 C7 41.24(5) . . ? C1 Fe1 C7 118.19(5) . . ? C8 Fe1 C2 118.92(6) . . ? C1 Fe1 C2 40.73(5) . . ? C7 Fe1 C2 107.26(5) . . ? C8 Fe1 C5 164.90(6) . . ? C1 Fe1 C5 40.81(5) . . ? C7 Fe1 C5 152.62(5) . . ? C2 Fe1 C5 68.50(5) . . ? C8 Fe1 C10 68.73(6) . . ? C1 Fe1 C10 126.83(5) . . ? C7 Fe1 C10 69.06(6) . . ? C2 Fe1 C10 164.76(5) . . ? C5 Fe1 C10 107.55(5) . . ? C8 Fe1 C3 107.76(6) . . ? C1 Fe1 C3 68.68(5) . . ? C7 Fe1 C3 127.02(5) . . ? C2 Fe1 C3 40.86(5) . . ? C5 Fe1 C3 68.48(5) . . ? C10 Fe1 C3 152.94(5) . . ? C8 Fe1 C9 40.63(7) . . ? C1 Fe1 C9 164.90(6) . . ? C7 Fe1 C9 68.90(6) . . ? C2 Fe1 C9 153.21(6) . . ? C5 Fe1 C9 127.22(6) . . ? C10 Fe1 C9 40.72(5) . . ? C3 Fe1 C9 119.05(6) . . ? C8 Fe1 C6 69.20(5) . . ? C1 Fe1 C6 106.89(5) . . ? C7 Fe1 C6 41.08(5) . . ? C2 Fe1 C6 126.52(5) . . ? C5 Fe1 C6 118.33(5) . . ? C10 Fe1 C6 41.18(5) . . ? C3 Fe1 C6 164.82(5) . . ? C9 Fe1 C6 68.98(5) . . ? C8 Fe1 C4 126.95(6) . . ? C1 Fe1 C4 68.78(5) . . ? C7 Fe1 C4 164.98(5) . . ? C2 Fe1 C4 68.61(5) . . ? C5 Fe1 C4 40.84(6) . . ? C10 Fe1 C4 118.73(5) . . ? C3 Fe1 C4 40.61(5) . . ? C9 Fe1 C4 107.88(6) . . ? C6 Fe1 C4 152.89(5) . . ? C12 S1 C13 91.31(5) . . ? C16 O1 C19 117.01(8) . . ? O1 C16 C15 124.07(9) . . ? O1 C16 C17 115.46(9) . . ? C15 C16 C17 120.45(10) . . ? C13 C14 C18 117.16(9) . . ? C13 C14 C11 112.05(9) . . ? C18 C14 C11 130.68(9) . . ? C12 C11 C14 111.30(9) . . ? C12 C11 C6 121.97(10) . . ? C14 C11 C6 126.73(10) . . ? C15 C13 C14 123.48(9) . . ? C15 C13 S1 125.07(8) . . ? C14 C13 S1 111.39(7) . . ? C18 C17 C16 121.16(9) . . ? C18 C17 H17 121.6(9) . . ? C16 C17 H17 117.2(9) . . ? C17 C18 C14 120.16(9) . . ? C17 C18 H18 119.2(9) . . ? C14 C18 H18 120.6(9) . . ? C1 C2 C3 108.05(11) . . ? C1 C2 Fe1 69.50(7) . . ? C3 C2 Fe1 69.71(7) . . ? C1 C2 H2 128.9(9) . . ? C3 C2 H2 123.0(9) . . ? Fe1 C2 H2 123.9(9) . . ? C11 C12 S1 113.94(9) . . ? C11 C12 H12 128.3(10) . . ? S1 C12 H12 117.7(10) . . ? O1 C19 H19A 109.5 . . ? O1 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? O1 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C7 C6 C10 107.26(10) . . ? C7 C6 C11 128.32(11) . . ? C10 C6 C11 124.40(11) . . ? C7 C6 Fe1 69.05(6) . . ? C10 C6 Fe1 69.18(7) . . ? C11 C6 Fe1 128.09(7) . . ? C8 C7 C6 107.86(12) . . ? C8 C7 Fe1 69.18(7) . . ? C6 C7 Fe1 69.87(6) . . ? C8 C7 H7 122.4(11) . . ? C6 C7 H7 129.6(11) . . ? Fe1 C7 H7 128.6(11) . . ? C4 C3 C2 108.15(11) . . ? C4 C3 Fe1 69.87(7) . . ? C2 C3 Fe1 69.43(7) . . ? C4 C3 H3 127.5(11) . . ? C2 C3 H3 124.4(11) . . ? Fe1 C3 H3 126.0(10) . . ? C2 C1 C5 107.96(11) . . ? C2 C1 Fe1 69.77(7) . . ? C5 C1 Fe1 69.80(7) . . ? C2 C1 H1 125.9(10) . . ? C5 C1 H1 126.0(10) . . ? Fe1 C1 H1 122.6(10) . . ? C3 C4 C5 107.67(12) . . ? C3 C4 Fe1 69.52(7) . . ? C5 C4 Fe1 69.34(7) . . ? C3 C4 H4 126.6(12) . . ? C5 C4 H4 125.6(12) . . ? Fe1 C4 H4 124.5(11) . . ? C9 C10 C6 108.23(13) . . ? C9 C10 Fe1 69.70(8) . . ? C6 C10 Fe1 69.64(7) . . ? C9 C10 H10 128.1(10) . . ? C6 C10 H10 123.7(10) . . ? Fe1 C10 H10 124.6(10) . . ? C1 C5 C4 108.17(11) . . ? C1 C5 Fe1 69.39(7) . . ? C4 C5 Fe1 69.82(7) . . ? C1 C5 H5 126.7(11) . . ? C4 C5 H5 125.0(11) . . ? Fe1 C5 H5 123.6(10) . . ? C9 C8 C7 108.30(12) . . ? C9 C8 Fe1 70.13(7) . . ? C7 C8 Fe1 69.58(7) . . ? C9 C8 H8 125.8(12) . . ? C7 C8 H8 125.9(12) . . ? Fe1 C8 H8 124.3(12) . . ? C8 C9 C10 108.34(12) . . ? C8 C9 Fe1 69.24(8) . . ? C10 C9 Fe1 69.58(7) . . ? C8 C9 H9 123.2(12) . . ? C10 C9 H9 128.4(12) . . ? Fe1 C9 H9 125.1(12) . . ? 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 C19 O1 C16 C15 0.38(15) . . . . ? C19 O1 C16 C17 179.36(10) . . . . ? C13 C15 C16 O1 179.10(9) . . . . ? C13 C15 C16 C17 0.17(15) . . . . ? C13 C14 C11 C12 0.90(13) . . . . ? C18 C14 C11 C12 -175.06(11) . . . . ? C13 C14 C11 C6 -177.99(10) . . . . ? C18 C14 C11 C6 6.05(18) . . . . ? C16 C15 C13 C14 0.95(15) . . . . ? C16 C15 C13 S1 -176.03(8) . . . . ? C18 C14 C13 C15 -1.33(15) . . . . ? C11 C14 C13 C15 -177.90(9) . . . . ? C18 C14 C13 S1 176.01(8) . . . . ? C11 C14 C13 S1 -0.55(11) . . . . ? C12 S1 C13 C15 177.36(10) . . . . ? C12 S1 C13 C14 0.06(8) . . . . ? O1 C16 C17 C18 -179.89(10) . . . . ? C15 C16 C17 C18 -0.86(17) . . . . ? C16 C17 C18 C14 0.46(16) . . . . ? C13 C14 C18 C17 0.59(15) . . . . ? C11 C14 C18 C17 176.39(11) . . . . ? C8 Fe1 C2 C1 -156.69(7) . . . . ? C7 Fe1 C2 C1 -113.41(7) . . . . ? C5 Fe1 C2 C1 37.87(8) . . . . ? C10 Fe1 C2 C1 -39.9(2) . . . . ? C3 Fe1 C2 C1 119.40(11) . . . . ? C9 Fe1 C2 C1 169.37(11) . . . . ? C6 Fe1 C2 C1 -72.18(9) . . . . ? C4 Fe1 C2 C1 81.91(8) . . . . ? C8 Fe1 C2 C3 83.91(9) . . . . ? C1 Fe1 C2 C3 -119.40(11) . . . . ? C7 Fe1 C2 C3 127.19(8) . . . . ? C5 Fe1 C2 C3 -81.53(8) . . . . ? C10 Fe1 C2 C3 -159.25(19) . . . . ? C9 Fe1 C2 C3 49.97(15) . . . . ? C6 Fe1 C2 C3 168.42(7) . . . . ? C4 Fe1 C2 C3 -37.49(8) . . . . ? C14 C11 C12 S1 -0.87(13) . . . . ? C6 C11 C12 S1 178.08(8) . . . . ? C13 S1 C12 C11 0.48(10) . . . . ? C12 C11 C6 C7 -151.29(12) . . . . ? C14 C11 C6 C7 27.49(18) . . . . ? C12 C11 C6 C10 26.99(17) . . . . ? C14 C11 C6 C10 -154.22(11) . . . . ? C12 C11 C6 Fe1 116.39(12) . . . . ? C14 C11 C6 Fe1 -64.83(15) . . . . ? C8 Fe1 C6 C7 37.96(8) . . . . ? C1 Fe1 C6 C7 -113.77(7) . . . . ? C2 Fe1 C6 C7 -73.29(8) . . . . ? C5 Fe1 C6 C7 -156.46(7) . . . . ? C10 Fe1 C6 C7 119.05(10) . . . . ? C3 Fe1 C6 C7 -43.2(2) . . . . ? C9 Fe1 C6 C7 81.60(8) . . . . ? C4 Fe1 C6 C7 169.94(11) . . . . ? C8 Fe1 C6 C10 -81.08(9) . . . . ? C1 Fe1 C6 C10 127.19(8) . . . . ? C7 Fe1 C6 C10 -119.05(10) . . . . ? C2 Fe1 C6 C10 167.67(8) . . . . ? C5 Fe1 C6 C10 84.49(9) . . . . ? C3 Fe1 C6 C10 -162.22(17) . . . . ? C9 Fe1 C6 C10 -37.45(8) . . . . ? C4 Fe1 C6 C10 50.89(14) . . . . ? C8 Fe1 C6 C11 160.88(12) . . . . ? C1 Fe1 C6 C11 9.15(12) . . . . ? C7 Fe1 C6 C11 122.92(14) . . . . ? C2 Fe1 C6 C11 49.63(13) . . . . ? C5 Fe1 C6 C11 -33.54(13) . . . . ? C10 Fe1 C6 C11 -118.03(14) . . . . ? C3 Fe1 C6 C11 79.7(2) . . . . ? C9 Fe1 C6 C11 -155.48(12) . . . . ? C4 Fe1 C6 C11 -67.14(16) . . . . ? C10 C6 C7 C8 -0.11(13) . . . . ? C11 C6 C7 C8 178.41(11) . . . . ? Fe1 C6 C7 C8 -58.95(9) . . . . ? C10 C6 C7 Fe1 58.84(8) . . . . ? C11 C6 C7 Fe1 -122.65(11) . . . . ? C1 Fe1 C7 C8 -157.24(9) . . . . ? C2 Fe1 C7 C8 -114.44(9) . . . . ? C5 Fe1 C7 C8 169.12(11) . . . . ? C10 Fe1 C7 C8 81.22(10) . . . . ? C3 Fe1 C7 C8 -73.70(11) . . . . ? C9 Fe1 C7 C8 37.45(9) . . . . ? C6 Fe1 C7 C8 119.27(12) . . . . ? C4 Fe1 C7 C8 -42.8(3) . . . . ? C8 Fe1 C7 C6 -119.27(12) . . . . ? C1 Fe1 C7 C6 83.50(8) . . . . ? C2 Fe1 C7 C6 126.29(7) . . . . ? C5 Fe1 C7 C6 49.85(15) . . . . ? C10 Fe1 C7 C6 -38.05(7) . . . . ? C3 Fe1 C7 C6 167.03(7) . . . . ? C9 Fe1 C7 C6 -81.81(8) . . . . ? C4 Fe1 C7 C6 -162.11(19) . . . . ? C1 C2 C3 C4 0.22(14) . . . . ? Fe1 C2 C3 C4 59.35(9) . . . . ? C1 C2 C3 Fe1 -59.12(8) . . . . ? C8 Fe1 C3 C4 126.59(9) . . . . ? C1 Fe1 C3 C4 -81.86(9) . . . . ? C7 Fe1 C3 C4 168.22(8) . . . . ? C2 Fe1 C3 C4 -119.46(11) . . . . ? C5 Fe1 C3 C4 -37.87(8) . . . . ? C10 Fe1 C3 C4 48.72(16) . . . . ? C9 Fe1 C3 C4 83.78(10) . . . . ? C6 Fe1 C3 C4 -157.52(16) . . . . ? C8 Fe1 C3 C2 -113.95(8) . . . . ? C1 Fe1 C3 C2 37.61(7) . . . . ? C7 Fe1 C3 C2 -72.32(9) . . . . ? C5 Fe1 C3 C2 81.59(8) . . . . ? C10 Fe1 C3 C2 168.18(11) . . . . ? C9 Fe1 C3 C2 -156.75(8) . . . . ? C6 Fe1 C3 C2 -38.1(2) . . . . ? C4 Fe1 C3 C2 119.46(11) . . . . ? C3 C2 C1 C5 -0.33(13) . . . . ? Fe1 C2 C1 C5 -59.58(8) . . . . ? C3 C2 C1 Fe1 59.25(9) . . . . ? C8 Fe1 C1 C2 49.71(14) . . . . ? C7 Fe1 C1 C2 83.89(8) . . . . ? C5 Fe1 C1 C2 -119.06(10) . . . . ? C10 Fe1 C1 C2 167.85(7) . . . . ? C3 Fe1 C1 C2 -37.72(7) . . . . ? C9 Fe1 C1 C2 -161.38(18) . . . . ? C6 Fe1 C1 C2 126.91(7) . . . . ? C4 Fe1 C1 C2 -81.45(8) . . . . ? C8 Fe1 C1 C5 168.78(11) . . . . ? C7 Fe1 C1 C5 -157.05(7) . . . . ? C2 Fe1 C1 C5 119.06(10) . . . . ? C10 Fe1 C1 C5 -73.09(9) . . . . ? C3 Fe1 C1 C5 81.34(8) . . . . ? C9 Fe1 C1 C5 -42.3(2) . . . . ? C6 Fe1 C1 C5 -114.03(8) . . . . ? C4 Fe1 C1 C5 37.61(7) . . . . ? C2 C3 C4 C5 -0.03(15) . . . . ? Fe1 C3 C4 C5 59.04(9) . . . . ? C2 C3 C4 Fe1 -59.08(9) . . . . ? C8 Fe1 C4 C3 -73.10(11) . . . . ? C1 Fe1 C4 C3 81.58(9) . . . . ? C7 Fe1 C4 C3 -39.0(2) . . . . ? C2 Fe1 C4 C3 37.71(8) . . . . ? C5 Fe1 C4 C3 119.16(11) . . . . ? C10 Fe1 C4 C3 -157.06(8) . . . . ? C9 Fe1 C4 C3 -114.05(9) . . . . ? C6 Fe1 C4 C3 167.31(9) . . . . ? C8 Fe1 C4 C5 167.74(8) . . . . ? C1 Fe1 C4 C5 -37.58(7) . . . . ? C7 Fe1 C4 C5 -158.1(2) . . . . ? C2 Fe1 C4 C5 -81.45(8) . . . . ? C10 Fe1 C4 C5 83.78(8) . . . . ? C3 Fe1 C4 C5 -119.16(11) . . . . ? C9 Fe1 C4 C5 126.79(8) . . . . ? C6 Fe1 C4 C5 48.15(14) . . . . ? C7 C6 C10 C9 0.46(13) . . . . ? C11 C6 C10 C9 -178.13(10) . . . . ? Fe1 C6 C10 C9 59.22(8) . . . . ? C7 C6 C10 Fe1 -58.76(8) . . . . ? C11 C6 C10 Fe1 122.65(10) . . . . ? C8 Fe1 C10 C9 -37.23(9) . . . . ? C1 Fe1 C10 C9 168.21(8) . . . . ? C7 Fe1 C10 C9 -81.58(9) . . . . ? C2 Fe1 C10 C9 -160.29(19) . . . . ? C5 Fe1 C10 C9 127.24(9) . . . . ? C3 Fe1 C10 C9 50.34(16) . . . . ? C6 Fe1 C10 C9 -119.54(12) . . . . ? C4 Fe1 C10 C9 84.25(10) . . . . ? C8 Fe1 C10 C6 82.30(8) . . . . ? C1 Fe1 C10 C6 -72.25(9) . . . . ? C7 Fe1 C10 C6 37.95(7) . . . . ? C2 Fe1 C10 C6 -40.8(2) . . . . ? C5 Fe1 C10 C6 -113.23(8) . . . . ? C3 Fe1 C10 C6 169.87(10) . . . . ? C9 Fe1 C10 C6 119.54(12) . . . . ? C4 Fe1 C10 C6 -156.22(7) . . . . ? C2 C1 C5 C4 0.31(13) . . . . ? Fe1 C1 C5 C4 -59.25(8) . . . . ? C2 C1 C5 Fe1 59.56(8) . . . . ? C3 C4 C5 C1 -0.17(14) . . . . ? Fe1 C4 C5 C1 58.98(8) . . . . ? C3 C4 C5 Fe1 -59.16(9) . . . . ? C8 Fe1 C5 C1 -160.2(2) . . . . ? C7 Fe1 C5 C1 48.35(14) . . . . ? C2 Fe1 C5 C1 -37.80(7) . . . . ? C10 Fe1 C5 C1 126.56(7) . . . . ? C3 Fe1 C5 C1 -81.88(8) . . . . ? C9 Fe1 C5 C1 167.28(7) . . . . ? C6 Fe1 C5 C1 83.14(8) . . . . ? C4 Fe1 C5 C1 -119.54(10) . . . . ? C8 Fe1 C5 C4 -40.6(2) . . . . ? C1 Fe1 C5 C4 119.54(10) . . . . ? C7 Fe1 C5 C4 167.89(11) . . . . ? C2 Fe1 C5 C4 81.74(8) . . . . ? C10 Fe1 C5 C4 -113.89(8) . . . . ? C3 Fe1 C5 C4 37.67(8) . . . . ? C9 Fe1 C5 C4 -73.18(9) . . . . ? C6 Fe1 C5 C4 -157.32(7) . . . . ? C6 C7 C8 C9 -0.28(14) . . . . ? Fe1 C7 C8 C9 -59.66(9) . . . . ? C6 C7 C8 Fe1 59.38(8) . . . . ? C1 Fe1 C8 C9 168.08(10) . . . . ? C7 Fe1 C8 C9 119.40(12) . . . . ? C2 Fe1 C8 C9 -157.27(8) . . . . ? C5 Fe1 C8 C9 -41.1(3) . . . . ? C10 Fe1 C8 C9 37.31(8) . . . . ? C3 Fe1 C8 C9 -114.18(8) . . . . ? C6 Fe1 C8 C9 81.58(8) . . . . ? C4 Fe1 C8 C9 -73.34(10) . . . . ? C1 Fe1 C8 C7 48.68(16) . . . . ? C2 Fe1 C8 C7 83.34(10) . . . . ? C5 Fe1 C8 C7 -160.54(19) . . . . ? C10 Fe1 C8 C7 -82.08(9) . . . . ? C3 Fe1 C8 C7 126.42(9) . . . . ? C9 Fe1 C8 C7 -119.40(12) . . . . ? C6 Fe1 C8 C7 -37.82(8) . . . . ? C4 Fe1 C8 C7 167.26(8) . . . . ? C7 C8 C9 C10 0.57(15) . . . . ? Fe1 C8 C9 C10 -58.75(9) . . . . ? C7 C8 C9 Fe1 59.32(9) . . . . ? C6 C10 C9 C8 -0.64(14) . . . . ? Fe1 C10 C9 C8 58.54(9) . . . . ? C6 C10 C9 Fe1 -59.18(8) . . . . ? C1 Fe1 C9 C8 -158.89(18) . . . . ? C7 Fe1 C9 C8 -37.99(8) . . . . ? C2 Fe1 C9 C8 48.64(15) . . . . ? C5 Fe1 C9 C8 167.57(8) . . . . ? C10 Fe1 C9 C8 -120.01(12) . . . . ? C3 Fe1 C9 C8 83.60(9) . . . . ? C6 Fe1 C9 C8 -82.16(8) . . . . ? C4 Fe1 C9 C8 126.44(8) . . . . ? C8 Fe1 C9 C10 120.01(12) . . . . ? C1 Fe1 C9 C10 -38.9(2) . . . . ? C7 Fe1 C9 C10 82.02(8) . . . . ? C2 Fe1 C9 C10 168.66(11) . . . . ? C5 Fe1 C9 C10 -72.42(10) . . . . ? C3 Fe1 C9 C10 -156.39(8) . . . . ? C6 Fe1 C9 C10 37.86(8) . . . . ? C4 Fe1 C9 C10 -113.55(8) . . . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 37.40 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 0.612 _refine_diff_density_min -0.340 _refine_diff_density_rms 0.073 #END data_V _database_code_depnum_ccdc_archive 'CCDC 760583' #TrackingRef '- compound IV+V.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common 3-ferrocenyl-4-methoxybenzo(b)thiophene _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C38 H32 Fe2 O2 S2' _chemical_formula_weight 696.46 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 triclinic _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 7.5490(10) _cell_length_b 9.7340(13) _cell_length_c 11.3500(16) _cell_angle_alpha 96.452(8) _cell_angle_beta 103.358(7) _cell_angle_gamma 110.027(7) _cell_volume 745.47(18) _cell_formula_units_Z 1 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 7152 _cell_measurement_theta_min 1.89 _cell_measurement_theta_max 30.60 _exptl_crystal_description prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.551 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 360 _exptl_absorpt_coefficient_mu 1.149 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7243 _exptl_absorpt_correction_T_max 0.8375 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11243 _diffrn_reflns_av_R_equivalents 0.0349 _diffrn_reflns_av_sigmaI/netI 0.0634 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.89 _diffrn_reflns_theta_max 30.60 _reflns_number_total 7152 _reflns_number_gt 6748 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _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^)+(0.0304P)^2^+0.1630P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.003(11) _refine_ls_number_reflns 7152 _refine_ls_number_parameters 401 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0360 _refine_ls_R_factor_gt 0.0333 _refine_ls_wR_factor_ref 0.0903 _refine_ls_wR_factor_gt 0.0782 _refine_ls_goodness_of_fit_ref 1.072 _refine_ls_restrained_S_all 1.072 _refine_ls_shift/su_max 0.002 _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 Fe1 Fe 0.80824(4) 0.82476(3) 0.92203(3) 0.01462(8) Uani 1 1 d . . . Fe1A Fe 0.52133(4) 0.28182(3) 0.32342(3) 0.01464(8) Uani 1 1 d . . . S1 S 1.32194(12) 0.68634(9) 1.23679(8) 0.02913(16) Uani 1 1 d . . . S1A S 1.19673(10) 0.43824(10) 0.67682(8) 0.03129(18) Uani 1 1 d . . . C8A C 0.2934(4) 0.2189(4) 0.4009(3) 0.0216(6) Uani 1 1 d . . . H8A H 0.1637 0.1476 0.3615 0.026 Uiso 1 1 calc R . . C7A C 0.4536(4) 0.1880(3) 0.4692(3) 0.0181(5) Uani 1 1 d . . . H7A H 0.4502 0.0927 0.4827 0.022 Uiso 1 1 calc R . . C17 C 1.0762(4) 0.8429(3) 1.5264(3) 0.0244(6) Uani 1 1 d . . . H17 H 1.0211 0.8763 1.5855 0.029 Uiso 1 1 calc R . . C9A C 0.3604(4) 0.3748(4) 0.4016(3) 0.0221(6) Uani 1 1 d . . . H9A H 0.2840 0.4258 0.3625 0.027 Uiso 1 1 calc R . . C8 C 0.6446(5) 0.9011(4) 1.0117(3) 0.0240(6) Uani 1 1 d . . . H8 H 0.5884 0.9716 0.9897 0.029 Uiso 1 1 calc R . . C4A C 0.5187(5) 0.3498(4) 0.1598(3) 0.0284(7) Uani 1 1 d . . . H4A H 0.4723 0.4239 0.1342 0.034 Uiso 1 1 calc R . . C14 C 1.0850(4) 0.7919(3) 1.3139(3) 0.0183(5) Uani 1 1 d . . . C14A C 0.8601(4) 0.3384(3) 0.7233(2) 0.0169(5) Uani 1 1 d . . . C6A C 0.6205(4) 0.3260(3) 0.5139(3) 0.0167(5) Uani 1 1 d . . . C18 C 1.0059(4) 0.8448(3) 1.4025(3) 0.0196(5) Uani 1 1 d . . . C1 C 1.0563(5) 0.8732(4) 0.8645(3) 0.0239(6) Uani 1 1 d . . . H1 H 1.1869 0.9005 0.9160 0.029 Uiso 1 1 calc R . . C3A C 0.4052(5) 0.1947(4) 0.1381(3) 0.0293(7) Uani 1 1 d . . . H3A H 0.2691 0.1467 0.0947 0.035 Uiso 1 1 calc R . . C6 C 0.8618(4) 0.7982(3) 1.1028(3) 0.0184(6) Uani 1 1 d . . . C1A C 0.7199(5) 0.2347(4) 0.2468(3) 0.0272(7) Uani 1 1 d . . . H1A H 0.8323 0.2180 0.2895 0.033 Uiso 1 1 calc R . . C17A C 0.8055(5) 0.2948(3) 0.9207(3) 0.0242(6) Uani 1 1 d . . . H17A H 0.7185 0.2636 0.9697 0.029 Uiso 1 1 calc R . . C2 C 0.9626(5) 0.9724(3) 0.8331(3) 0.0256(6) Uani 1 1 d . . . H2 H 1.0192 1.0782 0.8595 0.031 Uiso 1 1 calc R . . C13A C 1.0624(4) 0.3850(3) 0.7805(3) 0.0206(6) Uani 1 1 d . . . C7 C 0.8329(4) 0.9347(3) 1.0933(3) 0.0196(5) Uani 1 1 d . . . H7 H 0.9254 1.0321 1.1351 0.024 Uiso 1 1 calc R . . C9 C 0.5529(4) 0.7428(4) 0.9680(3) 0.0250(6) Uani 1 1 d . . . H9 H 0.4254 0.6895 0.9117 0.030 Uiso 1 1 calc R . . C18A C 0.7320(4) 0.2914(3) 0.7968(3) 0.0204(5) Uani 1 1 d . . . C13 C 1.2398(4) 0.7445(3) 1.3570(3) 0.0215(6) Uani 1 1 d . . . C16 C 1.2279(5) 0.7921(4) 1.5642(3) 0.0272(6) Uani 1 1 d . . . H16 H 1.2732 0.7906 1.6492 0.033 Uiso 1 1 calc R . . C16A C 1.0105(5) 0.3448(3) 0.9739(3) 0.0273(6) Uani 1 1 d . . . H16A H 1.0609 0.3484 1.0595 0.033 Uiso 1 1 calc R . . C5A C 0.7155(5) 0.3745(4) 0.2273(3) 0.0273(6) Uani 1 1 d . . . H5A H 0.8238 0.4679 0.2542 0.033 Uiso 1 1 calc R . . C10A C 0.5620(4) 0.4401(3) 0.4713(3) 0.0201(5) Uani 1 1 d . . . H10A H 0.6442 0.5430 0.4869 0.024 Uiso 1 1 calc R . . C11 C 1.0313(4) 0.7748(3) 1.1798(3) 0.0193(5) Uani 1 1 d . . . C11A C 0.8172(4) 0.3522(3) 0.5957(3) 0.0181(5) Uani 1 1 d . . . C5 C 0.9221(5) 0.7258(4) 0.8062(3) 0.0275(7) Uani 1 1 d . . . H5 H 0.9464 0.6368 0.8112 0.033 Uiso 1 1 calc R . . C2A C 0.5288(5) 0.1236(4) 0.1922(3) 0.0291(7) Uani 1 1 d . . . H2A H 0.4905 0.0198 0.1918 0.035 Uiso 1 1 calc R . . C10 C 0.6868(4) 0.6790(3) 1.0238(3) 0.0227(6) Uani 1 1 d . . . H10 H 0.6642 0.5756 1.0110 0.027 Uiso 1 1 calc R . . C15A C 1.1389(5) 0.3884(3) 0.9048(3) 0.0248(6) Uani 1 1 d . . . H15A H 1.2769 0.4201 0.9412 0.030 Uiso 1 1 calc R . . C15 C 1.3133(5) 0.7443(4) 1.4830(3) 0.0263(7) Uani 1 1 d . . . H15 H 1.4183 0.7121 1.5105 0.032 Uiso 1 1 calc R . . C12A C 0.9846(4) 0.4046(4) 0.5614(3) 0.0256(6) Uani 1 1 d . . . H12A H 0.9847 0.4213 0.4805 0.031 Uiso 1 1 calc R . . C12 C 1.1459(5) 0.7196(3) 1.1293(3) 0.0256(6) Uani 1 1 d . . . H12 H 1.1308 0.7010 1.0429 0.031 Uiso 1 1 calc R . . C3 C 0.7717(5) 0.8881(4) 0.7561(3) 0.0294(7) Uani 1 1 d . . . H3 H 0.6764 0.9267 0.7214 0.035 Uiso 1 1 calc R . . C4 C 0.7453(5) 0.7349(4) 0.7391(3) 0.0313(8) Uani 1 1 d . . . H4 H 0.6293 0.6530 0.6911 0.038 Uiso 1 1 calc R . . O1 O 0.8630(3) 0.8976(3) 1.3585(2) 0.0247(4) Uani 1 1 d . . . O1A O 0.5371(3) 0.2473(3) 0.7372(2) 0.0311(5) Uani 1 1 d . . . C19 C 0.7986(5) 0.9673(4) 1.4488(3) 0.0331(7) Uani 1 1 d . . . H19A H 0.741(4) 0.890(2) 1.502(2) 0.050 Uiso 1 1 calc R . . H19B H 0.687(4) 1.002(3) 1.4033(11) 0.050 Uiso 1 1 calc R . . H19C H 0.920(3) 1.062(3) 1.508(2) 0.050 Uiso 1 1 calc R . . C19A C 0.4004(5) 0.1678(4) 0.7955(3) 0.0337(7) Uani 1 1 d . . . H19D H 0.418(3) 0.082(3) 0.807(2) 0.050 Uiso 1 1 calc R . . H19E H 0.276(4) 0.145(3) 0.7469(19) 0.050 Uiso 1 1 calc R . . H19F H 0.419(3) 0.225(2) 0.870(2) 0.050 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 Fe1 0.01738(16) 0.01516(17) 0.01112(17) 0.00247(13) 0.00563(13) 0.00506(13) Fe1A 0.01772(16) 0.01587(17) 0.01126(18) 0.00375(13) 0.00519(13) 0.00660(13) S1 0.0373(4) 0.0351(4) 0.0247(4) 0.0072(3) 0.0077(3) 0.0259(3) S1A 0.0162(3) 0.0441(4) 0.0263(4) 0.0125(3) 0.0036(3) 0.0028(3) C8A 0.0174(12) 0.0296(15) 0.0157(14) 0.0053(11) 0.0059(10) 0.0056(11) C7A 0.0203(12) 0.0195(12) 0.0140(12) 0.0049(9) 0.0065(10) 0.0056(10) C17 0.0262(13) 0.0302(14) 0.0171(13) 0.0075(11) 0.0075(10) 0.0096(11) C9A 0.0264(13) 0.0298(14) 0.0181(14) 0.0068(11) 0.0090(11) 0.0182(12) C8 0.0291(14) 0.0342(16) 0.0178(15) 0.0061(12) 0.0109(12) 0.0200(13) C4A 0.0391(17) 0.0394(18) 0.0181(15) 0.0159(13) 0.0133(13) 0.0225(15) C14 0.0211(11) 0.0156(10) 0.0170(13) 0.0063(9) 0.0038(9) 0.0059(9) C14A 0.0202(11) 0.0159(11) 0.0135(12) 0.0028(9) 0.0045(9) 0.0057(9) C6A 0.0198(11) 0.0179(12) 0.0132(12) 0.0040(9) 0.0063(9) 0.0071(10) C18 0.0183(11) 0.0205(11) 0.0194(13) 0.0066(10) 0.0050(9) 0.0061(9) C1 0.0199(13) 0.0323(16) 0.0220(15) 0.0069(12) 0.0104(11) 0.0097(12) C3A 0.0270(14) 0.0426(18) 0.0136(13) -0.0014(12) 0.0044(11) 0.0108(13) C6 0.0190(12) 0.0221(13) 0.0137(13) 0.0044(10) 0.0060(10) 0.0061(10) C1A 0.0265(15) 0.0414(19) 0.0219(16) 0.0063(13) 0.0120(12) 0.0196(14) C17A 0.0323(14) 0.0248(14) 0.0177(13) 0.0079(11) 0.0072(11) 0.0124(12) C2 0.0360(15) 0.0225(13) 0.0244(15) 0.0100(11) 0.0193(13) 0.0100(12) C13A 0.0211(12) 0.0167(12) 0.0199(14) 0.0025(10) 0.0024(10) 0.0047(10) C7 0.0269(13) 0.0195(12) 0.0154(13) 0.0019(10) 0.0066(10) 0.0126(10) C9 0.0185(12) 0.0359(16) 0.0195(14) 0.0089(12) 0.0075(11) 0.0066(11) C18A 0.0217(12) 0.0235(12) 0.0158(12) 0.0052(10) 0.0051(10) 0.0083(10) C13 0.0255(13) 0.0195(12) 0.0203(14) 0.0055(11) 0.0052(11) 0.0098(11) C16 0.0321(15) 0.0286(14) 0.0191(14) 0.0092(11) 0.0025(11) 0.0114(12) C16A 0.0389(16) 0.0214(13) 0.0178(14) 0.0031(11) 0.0007(12) 0.0121(12) C5A 0.0318(15) 0.0288(15) 0.0205(15) 0.0057(12) 0.0151(12) 0.0056(12) C10A 0.0256(13) 0.0190(12) 0.0162(13) 0.0035(10) 0.0064(10) 0.0089(10) C11 0.0254(12) 0.0195(11) 0.0151(12) 0.0055(9) 0.0071(10) 0.0097(10) C11A 0.0172(11) 0.0190(11) 0.0162(12) 0.0037(9) 0.0048(9) 0.0044(9) C5 0.0427(19) 0.0214(13) 0.0264(17) 0.0043(12) 0.0216(14) 0.0144(13) C2A 0.0420(17) 0.0246(14) 0.0228(16) -0.0009(12) 0.0141(13) 0.0140(13) C10 0.0222(12) 0.0222(12) 0.0201(14) 0.0065(10) 0.0086(10) 0.0017(10) C15A 0.0229(13) 0.0220(13) 0.0209(15) 0.0027(11) -0.0026(11) 0.0046(11) C15 0.0300(15) 0.0254(14) 0.0210(15) 0.0079(12) -0.0001(12) 0.0114(12) C12A 0.0192(12) 0.0355(15) 0.0172(13) 0.0080(11) 0.0060(10) 0.0031(11) C12 0.0334(14) 0.0299(14) 0.0194(14) 0.0059(11) 0.0071(11) 0.0191(12) C3 0.0320(15) 0.051(2) 0.0172(14) 0.0174(13) 0.0130(12) 0.0237(15) C4 0.0305(15) 0.0379(18) 0.0145(14) -0.0061(13) 0.0082(12) 0.0022(13) O1 0.0245(9) 0.0387(11) 0.0176(10) 0.0097(9) 0.0076(8) 0.0177(9) O1A 0.0195(9) 0.0554(15) 0.0203(11) 0.0166(10) 0.0096(8) 0.0115(9) C19 0.0376(16) 0.051(2) 0.0247(16) 0.0133(14) 0.0172(13) 0.0271(15) C19A 0.0279(14) 0.0479(19) 0.0289(17) 0.0147(15) 0.0170(13) 0.0112(14) _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 C9 2.032(3) . ? Fe1 C3 2.034(3) . ? Fe1 C4 2.038(3) . ? Fe1 C8 2.038(3) . ? Fe1 C10 2.038(3) . ? Fe1 C2 2.041(3) . ? Fe1 C1 2.046(3) . ? Fe1 C7 2.046(3) . ? Fe1 C5 2.049(3) . ? Fe1 C6 2.061(3) . ? Fe1A C10A 2.035(3) . ? Fe1A C3A 2.037(3) . ? Fe1A C4A 2.038(3) . ? Fe1A C9A 2.038(3) . ? Fe1A C2A 2.044(3) . ? Fe1A C1A 2.048(3) . ? Fe1A C5A 2.051(3) . ? Fe1A C8A 2.051(3) . ? Fe1A C6A 2.059(3) . ? Fe1A C7A 2.060(3) . ? S1 C12 1.730(3) . ? S1 C13 1.739(3) . ? S1A C12A 1.722(3) . ? S1A C13A 1.735(3) . ? C8A C7A 1.422(4) . ? C8A C9A 1.425(5) . ? C7A C6A 1.428(4) . ? C17 C18 1.388(4) . ? C17 C16 1.396(4) . ? C9A C10A 1.420(4) . ? C8 C7 1.411(5) . ? C8 C9 1.428(5) . ? C4A C3A 1.416(5) . ? C4A C5A 1.428(5) . ? C14 C13 1.405(4) . ? C14 C18 1.417(4) . ? C14 C11 1.456(4) . ? C14A C13A 1.400(4) . ? C14A C18A 1.413(4) . ? C14A C11A 1.441(4) . ? C6A C10A 1.422(4) . ? C6A C11A 1.477(4) . ? C18 O1 1.365(4) . ? C1 C2 1.411(5) . ? C1 C5 1.416(5) . ? C3A C2A 1.414(5) . ? C6 C7 1.430(4) . ? C6 C10 1.436(4) . ? C6 C11 1.477(4) . ? C1A C5A 1.413(5) . ? C1A C2A 1.415(5) . ? C17A C18A 1.380(4) . ? C17A C16A 1.408(4) . ? C2 C3 1.400(5) . ? C13A C15A 1.388(5) . ? C9 C10 1.425(4) . ? C18A O1A 1.360(3) . ? C13 C15 1.410(5) . ? C16 C15 1.365(5) . ? C16A C15A 1.371(5) . ? C11 C12 1.357(4) . ? C11A C12A 1.356(4) . ? C5 C4 1.412(5) . ? C3 C4 1.419(5) . ? O1 C19 1.430(4) . ? O1A C19A 1.408(3) . ? 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 C9 Fe1 C3 113.09(13) . . ? C9 Fe1 C4 106.53(13) . . ? C3 Fe1 C4 40.80(16) . . ? C9 Fe1 C8 41.07(14) . . ? C3 Fe1 C8 106.44(14) . . ? C4 Fe1 C8 129.34(14) . . ? C9 Fe1 C10 40.98(13) . . ? C3 Fe1 C10 146.12(14) . . ? C4 Fe1 C10 115.03(13) . . ? C8 Fe1 C10 68.84(14) . . ? C9 Fe1 C2 145.48(14) . . ? C3 Fe1 C2 40.18(14) . . ? C4 Fe1 C2 68.09(14) . . ? C8 Fe1 C2 114.58(14) . . ? C10 Fe1 C2 172.97(14) . . ? C9 Fe1 C1 171.03(14) . . ? C3 Fe1 C1 67.84(13) . . ? C4 Fe1 C1 67.98(14) . . ? C8 Fe1 C1 147.89(14) . . ? C10 Fe1 C1 133.78(14) . . ? C2 Fe1 C1 40.40(13) . . ? C9 Fe1 C7 68.68(12) . . ? C3 Fe1 C7 130.31(14) . . ? C4 Fe1 C7 168.56(15) . . ? C8 Fe1 C7 40.42(13) . . ? C10 Fe1 C7 68.69(12) . . ? C2 Fe1 C7 109.55(12) . . ? C1 Fe1 C7 118.05(13) . . ? C9 Fe1 C5 130.87(13) . . ? C3 Fe1 C5 68.18(14) . . ? C4 Fe1 C5 40.43(15) . . ? C8 Fe1 C5 168.94(14) . . ? C10 Fe1 C5 109.84(13) . . ? C2 Fe1 C5 68.06(13) . . ? C1 Fe1 C5 40.46(13) . . ? C7 Fe1 C5 150.25(14) . . ? C9 Fe1 C6 69.00(12) . . ? C3 Fe1 C6 170.41(14) . . ? C4 Fe1 C6 148.62(15) . . ? C8 Fe1 C6 68.59(13) . . ? C10 Fe1 C6 41.02(11) . . ? C2 Fe1 C6 133.34(13) . . ? C1 Fe1 C6 111.68(13) . . ? C7 Fe1 C6 40.75(12) . . ? C5 Fe1 C6 118.14(14) . . ? C10A Fe1A C3A 148.65(14) . . ? C10A Fe1A C4A 116.12(13) . . ? C3A Fe1A C4A 40.67(14) . . ? C10A Fe1A C9A 40.79(12) . . ? C3A Fe1A C9A 115.09(13) . . ? C4A Fe1A C9A 105.88(14) . . ? C10A Fe1A C2A 169.63(13) . . ? C3A Fe1A C2A 40.56(14) . . ? C4A Fe1A C2A 68.45(14) . . ? C9A Fe1A C2A 148.92(13) . . ? C10A Fe1A C1A 130.93(13) . . ? C3A Fe1A C1A 68.02(14) . . ? C4A Fe1A C1A 68.27(15) . . ? C9A Fe1A C1A 167.78(14) . . ? C2A Fe1A C1A 40.45(14) . . ? C10A Fe1A C5A 108.60(12) . . ? C3A Fe1A C5A 68.35(13) . . ? C4A Fe1A C5A 40.89(14) . . ? C9A Fe1A C5A 128.41(14) . . ? C2A Fe1A C5A 68.21(13) . . ? C1A Fe1A C5A 40.33(15) . . ? C10A Fe1A C8A 68.29(12) . . ? C3A Fe1A C8A 107.04(13) . . ? C4A Fe1A C8A 127.51(13) . . ? C9A Fe1A C8A 40.77(13) . . ? C2A Fe1A C8A 117.17(13) . . ? C1A Fe1A C8A 151.22(14) . . ? C5A Fe1A C8A 166.49(14) . . ? C10A Fe1A C6A 40.64(11) . . ? C3A Fe1A C6A 168.57(13) . . ? C4A Fe1A C6A 150.45(13) . . ? C9A Fe1A C6A 68.57(12) . . ? C2A Fe1A C6A 131.29(13) . . ? C1A Fe1A C6A 110.85(13) . . ? C5A Fe1A C6A 118.72(12) . . ? C8A Fe1A C6A 68.13(11) . . ? C10A Fe1A C7A 68.37(11) . . ? C3A Fe1A C7A 129.20(13) . . ? C4A Fe1A C7A 166.46(12) . . ? C9A Fe1A C7A 68.59(12) . . ? C2A Fe1A C7A 109.48(12) . . ? C1A Fe1A C7A 119.48(14) . . ? C5A Fe1A C7A 152.00(13) . . ? C8A Fe1A C7A 40.47(12) . . ? C6A Fe1A C7A 40.58(10) . . ? C12 S1 C13 91.11(15) . . ? C12A S1A C13A 90.98(14) . . ? C7A C8A C9A 108.4(3) . . ? C7A C8A Fe1A 70.09(16) . . ? C9A C8A Fe1A 69.12(17) . . ? C8A C7A C6A 107.8(2) . . ? C8A C7A Fe1A 69.44(16) . . ? C6A C7A Fe1A 69.68(15) . . ? C18 C17 C16 120.1(3) . . ? C10A C9A C8A 107.5(3) . . ? C10A C9A Fe1A 69.49(17) . . ? C8A C9A Fe1A 70.11(19) . . ? C7 C8 C9 108.3(3) . . ? C7 C8 Fe1 70.11(18) . . ? C9 C8 Fe1 69.23(18) . . ? C3A C4A C5A 107.7(3) . . ? C3A C4A Fe1A 69.63(18) . . ? C5A C4A Fe1A 70.05(18) . . ? C13 C14 C18 117.7(3) . . ? C13 C14 C11 111.6(3) . . ? C18 C14 C11 130.7(3) . . ? C13A C14A C18A 117.4(3) . . ? C13A C14A C11A 112.5(2) . . ? C18A C14A C11A 130.1(2) . . ? C10A C6A C7A 107.7(2) . . ? C10A C6A C11A 124.4(2) . . ? C7A C6A C11A 127.8(2) . . ? C10A C6A Fe1A 68.78(16) . . ? C7A C6A Fe1A 69.74(15) . . ? C11A C6A Fe1A 129.55(19) . . ? O1 C18 C17 123.8(3) . . ? O1 C18 C14 116.2(3) . . ? C17 C18 C14 119.9(3) . . ? C2 C1 C5 108.2(3) . . ? C2 C1 Fe1 69.63(17) . . ? C5 C1 Fe1 69.91(18) . . ? C2A C3A C4A 108.4(3) . . ? C2A C3A Fe1A 70.00(18) . . ? C4A C3A Fe1A 69.70(18) . . ? C7 C6 C10 107.0(3) . . ? C7 C6 C11 129.1(3) . . ? C10 C6 C11 123.9(3) . . ? C7 C6 Fe1 69.09(17) . . ? C10 C6 Fe1 68.65(17) . . ? C11 C6 Fe1 128.7(2) . . ? C5A C1A C2A 108.6(3) . . ? C5A C1A Fe1A 69.92(19) . . ? C2A C1A Fe1A 69.61(18) . . ? C18A C17A C16A 119.4(3) . . ? C3 C2 C1 108.2(3) . . ? C3 C2 Fe1 69.64(17) . . ? C1 C2 Fe1 69.97(17) . . ? C15A C13A C14A 122.6(3) . . ? C15A C13A S1A 126.2(2) . . ? C14A C13A S1A 111.1(2) . . ? C8 C7 C6 108.7(3) . . ? C8 C7 Fe1 69.47(18) . . ? C6 C7 Fe1 70.16(16) . . ? C10 C9 C8 107.8(3) . . ? C10 C9 Fe1 69.75(16) . . ? C8 C9 Fe1 69.70(17) . . ? O1A C18A C17A 123.9(3) . . ? O1A C18A C14A 115.3(2) . . ? C17A C18A C14A 120.7(3) . . ? C14 C13 C15 122.4(3) . . ? C14 C13 S1 111.6(2) . . ? C15 C13 S1 125.9(3) . . ? C15 C16 C17 122.2(3) . . ? C15A C16A C17A 121.4(3) . . ? C1A C5A C4A 107.6(3) . . ? C1A C5A Fe1A 69.74(18) . . ? C4A C5A Fe1A 69.07(17) . . ? C9A C10A C6A 108.6(3) . . ? C9A C10A Fe1A 69.71(17) . . ? C6A C10A Fe1A 70.58(16) . . ? C12 C11 C14 111.8(3) . . ? C12 C11 C6 122.1(3) . . ? C14 C11 C6 125.9(2) . . ? C12A C11A C14A 111.1(2) . . ? C12A C11A C6A 123.1(3) . . ? C14A C11A C6A 125.6(2) . . ? C4 C5 C1 107.6(3) . . ? C4 C5 Fe1 69.34(18) . . ? C1 C5 Fe1 69.63(19) . . ? C3A C2A C1A 107.7(3) . . ? C3A C2A Fe1A 69.44(18) . . ? C1A C2A Fe1A 69.94(18) . . ? C9 C10 C6 108.2(3) . . ? C9 C10 Fe1 69.28(17) . . ? C6 C10 Fe1 70.33(16) . . ? C16A C15A C13A 118.3(3) . . ? C16 C15 C13 117.6(3) . . ? C11A C12A S1A 114.3(2) . . ? C11 C12 S1 113.9(2) . . ? C2 C3 C4 108.2(3) . . ? C2 C3 Fe1 70.18(18) . . ? C4 C3 Fe1 69.73(19) . . ? C5 C4 C3 107.9(3) . . ? C5 C4 Fe1 70.23(19) . . ? C3 C4 Fe1 69.47(18) . . ? C18 O1 C19 116.6(2) . . ? C18A O1A C19A 118.0(2) . . ? 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 C10A Fe1A C8A C7A -81.68(18) . . . . ? C3A Fe1A C8A C7A 131.24(19) . . . . ? C4A Fe1A C8A C7A 171.35(19) . . . . ? C9A Fe1A C8A C7A -119.9(3) . . . . ? C2A Fe1A C8A C7A 88.6(2) . . . . ? C1A Fe1A C8A C7A 56.0(3) . . . . ? C5A Fe1A C8A C7A -160.9(5) . . . . ? C6A Fe1A C8A C7A -37.76(16) . . . . ? C10A Fe1A C8A C9A 38.18(18) . . . . ? C3A Fe1A C8A C9A -108.9(2) . . . . ? C4A Fe1A C8A C9A -68.8(2) . . . . ? C2A Fe1A C8A C9A -151.51(19) . . . . ? C1A Fe1A C8A C9A 175.9(3) . . . . ? C5A Fe1A C8A C9A -41.0(6) . . . . ? C6A Fe1A C8A C9A 82.10(19) . . . . ? C7A Fe1A C8A C9A 119.9(3) . . . . ? C9A C8A C7A C6A 0.7(3) . . . . ? Fe1A C8A C7A C6A 59.36(19) . . . . ? C9A C8A C7A Fe1A -58.6(2) . . . . ? C10A Fe1A C7A C8A 81.47(19) . . . . ? C3A Fe1A C7A C8A -68.1(2) . . . . ? C4A Fe1A C7A C8A -30.6(6) . . . . ? C9A Fe1A C7A C8A 37.47(19) . . . . ? C2A Fe1A C7A C8A -109.4(2) . . . . ? C1A Fe1A C7A C8A -152.70(19) . . . . ? C5A Fe1A C7A C8A 170.6(3) . . . . ? C6A Fe1A C7A C8A 119.1(2) . . . . ? C10A Fe1A C7A C6A -37.64(16) . . . . ? C3A Fe1A C7A C6A 172.82(18) . . . . ? C4A Fe1A C7A C6A -149.7(5) . . . . ? C9A Fe1A C7A C6A -81.64(18) . . . . ? C2A Fe1A C7A C6A 131.53(18) . . . . ? C1A Fe1A C7A C6A 88.2(2) . . . . ? C5A Fe1A C7A C6A 51.5(3) . . . . ? C8A Fe1A C7A C6A -119.1(2) . . . . ? C7A C8A C9A C10A -0.4(4) . . . . ? Fe1A C8A C9A C10A -59.7(2) . . . . ? C7A C8A C9A Fe1A 59.2(2) . . . . ? C3A Fe1A C9A C10A -154.26(19) . . . . ? C4A Fe1A C9A C10A -111.77(19) . . . . ? C2A Fe1A C9A C10A 173.8(2) . . . . ? C1A Fe1A C9A C10A -52.1(7) . . . . ? C5A Fe1A C9A C10A -72.8(2) . . . . ? C8A Fe1A C9A C10A 118.5(3) . . . . ? C6A Fe1A C9A C10A 37.54(17) . . . . ? C7A Fe1A C9A C10A 81.28(18) . . . . ? C10A Fe1A C9A C8A -118.5(3) . . . . ? C3A Fe1A C9A C8A 87.3(2) . . . . ? C4A Fe1A C9A C8A 129.75(19) . . . . ? C2A Fe1A C9A C8A 55.3(3) . . . . ? C1A Fe1A C9A C8A -170.6(6) . . . . ? C5A Fe1A C9A C8A 168.72(19) . . . . ? C6A Fe1A C9A C8A -80.94(19) . . . . ? C7A Fe1A C9A C8A -37.20(17) . . . . ? C9 Fe1 C8 C7 119.6(3) . . . . ? C3 Fe1 C8 C7 -133.9(2) . . . . ? C4 Fe1 C8 C7 -172.8(2) . . . . ? C10 Fe1 C8 C7 81.6(2) . . . . ? C2 Fe1 C8 C7 -91.8(2) . . . . ? C1 Fe1 C8 C7 -59.6(3) . . . . ? C5 Fe1 C8 C7 166.8(7) . . . . ? C6 Fe1 C8 C7 37.39(18) . . . . ? C3 Fe1 C8 C9 106.5(2) . . . . ? C4 Fe1 C8 C9 67.6(3) . . . . ? C10 Fe1 C8 C9 -38.00(18) . . . . ? C2 Fe1 C8 C9 148.67(19) . . . . ? C1 Fe1 C8 C9 -179.2(2) . . . . ? C7 Fe1 C8 C9 -119.6(3) . . . . ? C5 Fe1 C8 C9 47.2(8) . . . . ? C6 Fe1 C8 C9 -82.2(2) . . . . ? C10A Fe1A C4A C3A -152.72(19) . . . . ? C9A Fe1A C4A C3A -110.2(2) . . . . ? C2A Fe1A C4A C3A 37.5(2) . . . . ? C1A Fe1A C4A C3A 81.1(2) . . . . ? C5A Fe1A C4A C3A 118.6(3) . . . . ? C8A Fe1A C4A C3A -70.9(3) . . . . ? C6A Fe1A C4A C3A 175.4(2) . . . . ? C7A Fe1A C4A C3A -46.3(7) . . . . ? C10A Fe1A C4A C5A 88.6(2) . . . . ? C3A Fe1A C4A C5A -118.6(3) . . . . ? C9A Fe1A C4A C5A 131.2(2) . . . . ? C2A Fe1A C4A C5A -81.2(2) . . . . ? C1A Fe1A C4A C5A -37.5(2) . . . . ? C8A Fe1A C4A C5A 170.4(2) . . . . ? C6A Fe1A C4A C5A 56.7(3) . . . . ? C7A Fe1A C4A C5A -164.9(5) . . . . ? C8A C7A C6A C10A -0.7(3) . . . . ? Fe1A C7A C6A C10A 58.50(19) . . . . ? C8A C7A C6A C11A 175.9(3) . . . . ? Fe1A C7A C6A C11A -124.9(3) . . . . ? C8A C7A C6A Fe1A -59.2(2) . . . . ? C3A Fe1A C6A C10A -148.6(6) . . . . ? C4A Fe1A C6A C10A 46.8(3) . . . . ? C9A Fe1A C6A C10A -37.68(17) . . . . ? C2A Fe1A C6A C10A 170.71(18) . . . . ? C1A Fe1A C6A C10A 129.24(18) . . . . ? C5A Fe1A C6A C10A 85.41(19) . . . . ? C8A Fe1A C6A C10A -81.69(18) . . . . ? C7A Fe1A C6A C10A -119.4(2) . . . . ? C10A Fe1A C6A C7A 119.4(2) . . . . ? C3A Fe1A C6A C7A -29.3(7) . . . . ? C4A Fe1A C6A C7A 166.2(2) . . . . ? C9A Fe1A C6A C7A 81.68(18) . . . . ? C2A Fe1A C6A C7A -69.9(2) . . . . ? C1A Fe1A C6A C7A -111.40(19) . . . . ? C5A Fe1A C6A C7A -155.23(18) . . . . ? C8A Fe1A C6A C7A 37.66(17) . . . . ? C10A Fe1A C6A C11A -117.8(3) . . . . ? C3A Fe1A C6A C11A 93.6(7) . . . . ? C4A Fe1A C6A C11A -71.0(4) . . . . ? C9A Fe1A C6A C11A -155.5(3) . . . . ? C2A Fe1A C6A C11A 52.9(3) . . . . ? C1A Fe1A C6A C11A 11.4(3) . . . . ? C5A Fe1A C6A C11A -32.4(3) . . . . ? C8A Fe1A C6A C11A 160.5(3) . . . . ? C7A Fe1A C6A C11A 122.8(3) . . . . ? C16 C17 C18 O1 -177.6(3) . . . . ? C16 C17 C18 C14 1.4(4) . . . . ? C13 C14 C18 O1 176.6(2) . . . . ? C11 C14 C18 O1 -4.5(4) . . . . ? C13 C14 C18 C17 -2.5(4) . . . . ? C11 C14 C18 C17 176.4(3) . . . . ? C9 Fe1 C1 C2 135.2(9) . . . . ? C3 Fe1 C1 C2 37.4(2) . . . . ? C4 Fe1 C1 C2 81.6(2) . . . . ? C8 Fe1 C1 C2 -48.3(3) . . . . ? C10 Fe1 C1 C2 -174.23(19) . . . . ? C7 Fe1 C1 C2 -87.6(2) . . . . ? C5 Fe1 C1 C2 119.3(3) . . . . ? C6 Fe1 C1 C2 -132.26(19) . . . . ? C9 Fe1 C1 C5 15.9(10) . . . . ? C3 Fe1 C1 C5 -81.9(2) . . . . ? C4 Fe1 C1 C5 -37.7(2) . . . . ? C8 Fe1 C1 C5 -167.6(3) . . . . ? C10 Fe1 C1 C5 66.5(3) . . . . ? C2 Fe1 C1 C5 -119.3(3) . . . . ? C7 Fe1 C1 C5 153.0(2) . . . . ? C6 Fe1 C1 C5 108.4(2) . . . . ? C5A C4A C3A C2A 0.5(4) . . . . ? Fe1A C4A C3A C2A -59.5(2) . . . . ? C5A C4A C3A Fe1A 60.0(2) . . . . ? C10A Fe1A C3A C2A 171.8(2) . . . . ? C4A Fe1A C3A C2A 119.5(3) . . . . ? C9A Fe1A C3A C2A -155.13(18) . . . . ? C1A Fe1A C3A C2A 37.76(19) . . . . ? C5A Fe1A C3A C2A 81.4(2) . . . . ? C8A Fe1A C3A C2A -112.1(2) . . . . ? C6A Fe1A C3A C2A -48.9(7) . . . . ? C7A Fe1A C3A C2A -73.1(2) . . . . ? C10A Fe1A C3A C4A 52.3(3) . . . . ? C9A Fe1A C3A C4A 85.3(2) . . . . ? C2A Fe1A C3A C4A -119.5(3) . . . . ? C1A Fe1A C3A C4A -81.8(2) . . . . ? C5A Fe1A C3A C4A -38.2(2) . . . . ? C8A Fe1A C3A C4A 128.4(2) . . . . ? C6A Fe1A C3A C4A -168.4(6) . . . . ? C7A Fe1A C3A C4A 167.39(19) . . . . ? C9 Fe1 C6 C7 -81.31(19) . . . . ? C3 Fe1 C6 C7 23.1(8) . . . . ? C4 Fe1 C6 C7 -168.8(2) . . . . ? C8 Fe1 C6 C7 -37.10(18) . . . . ? C10 Fe1 C6 C7 -119.0(2) . . . . ? C2 Fe1 C6 C7 67.0(2) . . . . ? C1 Fe1 C6 C7 108.30(18) . . . . ? C5 Fe1 C6 C7 152.58(17) . . . . ? C9 Fe1 C6 C10 37.74(18) . . . . ? C3 Fe1 C6 C10 142.2(7) . . . . ? C4 Fe1 C6 C10 -49.7(3) . . . . ? C8 Fe1 C6 C10 81.9(2) . . . . ? C2 Fe1 C6 C10 -173.9(2) . . . . ? C1 Fe1 C6 C10 -132.65(19) . . . . ? C7 Fe1 C6 C10 119.0(2) . . . . ? C5 Fe1 C6 C10 -88.4(2) . . . . ? C9 Fe1 C6 C11 154.7(3) . . . . ? C3 Fe1 C6 C11 -100.9(8) . . . . ? C4 Fe1 C6 C11 67.2(4) . . . . ? C8 Fe1 C6 C11 -161.1(3) . . . . ? C10 Fe1 C6 C11 117.0(3) . . . . ? C2 Fe1 C6 C11 -57.0(3) . . . . ? C1 Fe1 C6 C11 -15.7(3) . . . . ? C7 Fe1 C6 C11 -124.0(3) . . . . ? C5 Fe1 C6 C11 28.6(3) . . . . ? C10A Fe1A C1A C5A -68.4(3) . . . . ? C3A Fe1A C1A C5A 82.0(2) . . . . ? C4A Fe1A C1A C5A 38.0(2) . . . . ? C9A Fe1A C1A C5A -25.3(8) . . . . ? C2A Fe1A C1A C5A 119.8(3) . . . . ? C8A Fe1A C1A C5A 167.5(2) . . . . ? C6A Fe1A C1A C5A -110.2(2) . . . . ? C7A Fe1A C1A C5A -154.32(19) . . . . ? C10A Fe1A C1A C2A 171.8(2) . . . . ? C3A Fe1A C1A C2A -37.9(2) . . . . ? C4A Fe1A C1A C2A -81.8(2) . . . . ? C9A Fe1A C1A C2A -145.1(6) . . . . ? C5A Fe1A C1A C2A -119.8(3) . . . . ? C8A Fe1A C1A C2A 47.6(4) . . . . ? C6A Fe1A C1A C2A 129.9(2) . . . . ? C7A Fe1A C1A C2A 85.8(2) . . . . ? C5 C1 C2 C3 0.1(3) . . . . ? Fe1 C1 C2 C3 -59.4(2) . . . . ? C5 C1 C2 Fe1 59.5(2) . . . . ? C9 Fe1 C2 C3 -49.5(3) . . . . ? C4 Fe1 C2 C3 38.0(2) . . . . ? C8 Fe1 C2 C3 -86.6(2) . . . . ? C10 Fe1 C2 C3 155.7(10) . . . . ? C1 Fe1 C2 C3 119.3(3) . . . . ? C7 Fe1 C2 C3 -130.1(2) . . . . ? C5 Fe1 C2 C3 81.7(2) . . . . ? C6 Fe1 C2 C3 -169.7(2) . . . . ? C9 Fe1 C2 C1 -168.8(2) . . . . ? C3 Fe1 C2 C1 -119.3(3) . . . . ? C4 Fe1 C2 C1 -81.3(2) . . . . ? C8 Fe1 C2 C1 154.11(19) . . . . ? C10 Fe1 C2 C1 36.4(12) . . . . ? C7 Fe1 C2 C1 110.7(2) . . . . ? C5 Fe1 C2 C1 -37.6(2) . . . . ? C6 Fe1 C2 C1 71.0(2) . . . . ? C18A C14A C13A C15A -1.0(4) . . . . ? C11A C14A C13A C15A 176.8(3) . . . . ? C18A C14A C13A S1A 179.9(2) . . . . ? C11A C14A C13A S1A -2.3(3) . . . . ? C12A S1A C13A C15A -177.0(3) . . . . ? C12A S1A C13A C14A 2.0(2) . . . . ? C9 C8 C7 C6 -0.4(3) . . . . ? Fe1 C8 C7 C6 -59.3(2) . . . . ? C9 C8 C7 Fe1 58.9(2) . . . . ? C10 C6 C7 C8 0.6(3) . . . . ? C11 C6 C7 C8 -177.6(3) . . . . ? Fe1 C6 C7 C8 58.9(2) . . . . ? C10 C6 C7 Fe1 -58.4(2) . . . . ? C11 C6 C7 Fe1 123.5(3) . . . . ? C9 Fe1 C7 C8 -37.8(2) . . . . ? C3 Fe1 C7 C8 64.9(2) . . . . ? C4 Fe1 C7 C8 29.3(7) . . . . ? C10 Fe1 C7 C8 -82.0(2) . . . . ? C2 Fe1 C7 C8 105.3(2) . . . . ? C1 Fe1 C7 C8 148.7(2) . . . . ? C5 Fe1 C7 C8 -174.9(3) . . . . ? C6 Fe1 C7 C8 -120.0(3) . . . . ? C9 Fe1 C7 C6 82.16(18) . . . . ? C3 Fe1 C7 C6 -175.08(19) . . . . ? C4 Fe1 C7 C6 149.3(6) . . . . ? C8 Fe1 C7 C6 120.0(3) . . . . ? C10 Fe1 C7 C6 38.02(16) . . . . ? C2 Fe1 C7 C6 -134.71(17) . . . . ? C1 Fe1 C7 C6 -91.31(19) . . . . ? C5 Fe1 C7 C6 -54.9(3) . . . . ? C7 C8 C9 C10 0.1(3) . . . . ? Fe1 C8 C9 C10 59.6(2) . . . . ? C7 C8 C9 Fe1 -59.4(2) . . . . ? C3 Fe1 C9 C10 152.31(19) . . . . ? C4 Fe1 C9 C10 109.4(2) . . . . ? C8 Fe1 C9 C10 -118.9(3) . . . . ? C2 Fe1 C9 C10 -175.4(2) . . . . ? C1 Fe1 C9 C10 58.3(10) . . . . ? C7 Fe1 C9 C10 -81.63(19) . . . . ? C5 Fe1 C9 C10 71.8(2) . . . . ? C6 Fe1 C9 C10 -37.78(17) . . . . ? C3 Fe1 C9 C8 -88.8(2) . . . . ? C4 Fe1 C9 C8 -131.8(2) . . . . ? C10 Fe1 C9 C8 118.9(3) . . . . ? C2 Fe1 C9 C8 -56.6(3) . . . . ? C1 Fe1 C9 C8 177.2(8) . . . . ? C7 Fe1 C9 C8 37.26(19) . . . . ? C5 Fe1 C9 C8 -169.3(2) . . . . ? C6 Fe1 C9 C8 81.1(2) . . . . ? C16A C17A C18A O1A -179.0(3) . . . . ? C16A C17A C18A C14A -0.4(4) . . . . ? C13A C14A C18A O1A 180.0(3) . . . . ? C11A C14A C18A O1A 2.6(4) . . . . ? C13A C14A C18A C17A 1.3(4) . . . . ? C11A C14A C18A C17A -176.1(3) . . . . ? C18 C14 C13 C15 1.8(4) . . . . ? C11 C14 C13 C15 -177.4(3) . . . . ? C18 C14 C13 S1 -179.0(2) . . . . ? C11 C14 C13 S1 1.9(3) . . . . ? C12 S1 C13 C14 -1.7(2) . . . . ? C12 S1 C13 C15 177.5(3) . . . . ? C18 C17 C16 C15 0.6(5) . . . . ? C18A C17A C16A C15A -0.9(5) . . . . ? C2A C1A C5A C4A 0.2(4) . . . . ? Fe1A C1A C5A C4A -58.9(2) . . . . ? C2A C1A C5A Fe1A 59.1(2) . . . . ? C3A C4A C5A C1A -0.4(4) . . . . ? Fe1A C4A C5A C1A 59.3(2) . . . . ? C3A C4A C5A Fe1A -59.7(2) . . . . ? C10A Fe1A C5A C1A 132.2(2) . . . . ? C3A Fe1A C5A C1A -81.1(2) . . . . ? C4A Fe1A C5A C1A -119.1(3) . . . . ? C9A Fe1A C5A C1A 173.4(2) . . . . ? C2A Fe1A C5A C1A -37.3(2) . . . . ? C8A Fe1A C5A C1A -153.5(5) . . . . ? C6A Fe1A C5A C1A 89.0(2) . . . . ? C7A Fe1A C5A C1A 53.5(3) . . . . ? C10A Fe1A C5A C4A -108.7(2) . . . . ? C3A Fe1A C5A C4A 38.0(2) . . . . ? C9A Fe1A C5A C4A -67.5(2) . . . . ? C2A Fe1A C5A C4A 81.8(2) . . . . ? C1A Fe1A C5A C4A 119.1(3) . . . . ? C8A Fe1A C5A C4A -34.4(7) . . . . ? C6A Fe1A C5A C4A -151.95(19) . . . . ? C7A Fe1A C5A C4A 172.6(2) . . . . ? C8A C9A C10A C6A 0.0(4) . . . . ? Fe1A C9A C10A C6A -60.1(2) . . . . ? C8A C9A C10A Fe1A 60.1(2) . . . . ? C7A C6A C10A C9A 0.4(3) . . . . ? C11A C6A C10A C9A -176.3(3) . . . . ? Fe1A C6A C10A C9A 59.5(2) . . . . ? C7A C6A C10A Fe1A -59.10(19) . . . . ? C11A C6A C10A Fe1A 124.2(3) . . . . ? C3A Fe1A C10A C9A 49.1(3) . . . . ? C4A Fe1A C10A C9A 84.2(2) . . . . ? C2A Fe1A C10A C9A -161.8(7) . . . . ? C1A Fe1A C10A C9A 167.2(2) . . . . ? C5A Fe1A C10A C9A 127.8(2) . . . . ? C8A Fe1A C10A C9A -38.16(19) . . . . ? C6A Fe1A C10A C9A -119.4(2) . . . . ? C7A Fe1A C10A C9A -81.86(19) . . . . ? C3A Fe1A C10A C6A 168.6(2) . . . . ? C4A Fe1A C10A C6A -156.40(16) . . . . ? C9A Fe1A C10A C6A 119.4(2) . . . . ? C2A Fe1A C10A C6A -42.4(8) . . . . ? C1A Fe1A C10A C6A -73.3(2) . . . . ? C5A Fe1A C10A C6A -112.73(18) . . . . ? C8A Fe1A C10A C6A 81.28(17) . . . . ? C7A Fe1A C10A C6A 37.58(15) . . . . ? C13 C14 C11 C12 -1.0(3) . . . . ? C18 C14 C11 C12 179.9(3) . . . . ? C13 C14 C11 C6 173.0(3) . . . . ? C18 C14 C11 C6 -6.0(5) . . . . ? C7 C6 C11 C12 -115.6(4) . . . . ? C10 C6 C11 C12 66.5(4) . . . . ? Fe1 C6 C11 C12 -22.1(4) . . . . ? C7 C6 C11 C14 70.9(4) . . . . ? C10 C6 C11 C14 -106.9(3) . . . . ? Fe1 C6 C11 C14 164.4(2) . . . . ? C13A C14A C11A C12A 1.3(3) . . . . ? C18A C14A C11A C12A 178.7(3) . . . . ? C13A C14A C11A C6A -173.9(3) . . . . ? C18A C14A C11A C6A 3.5(5) . . . . ? C10A C6A C11A C12A -64.8(4) . . . . ? C7A C6A C11A C12A 119.1(3) . . . . ? Fe1A C6A C11A C12A 25.0(4) . . . . ? C10A C6A C11A C14A 109.8(3) . . . . ? C7A C6A C11A C14A -66.2(4) . . . . ? Fe1A C6A C11A C14A -160.3(2) . . . . ? C2 C1 C5 C4 -0.2(4) . . . . ? Fe1 C1 C5 C4 59.1(2) . . . . ? C2 C1 C5 Fe1 -59.3(2) . . . . ? C9 Fe1 C5 C4 64.2(3) . . . . ? C3 Fe1 C5 C4 -38.1(2) . . . . ? C8 Fe1 C5 C4 24.6(9) . . . . ? C10 Fe1 C5 C4 105.7(2) . . . . ? C2 Fe1 C5 C4 -81.5(2) . . . . ? C1 Fe1 C5 C4 -119.0(3) . . . . ? C7 Fe1 C5 C4 -172.8(2) . . . . ? C6 Fe1 C5 C4 149.9(2) . . . . ? C9 Fe1 C5 C1 -176.8(2) . . . . ? C3 Fe1 C5 C1 81.0(2) . . . . ? C4 Fe1 C5 C1 119.0(3) . . . . ? C8 Fe1 C5 C1 143.6(7) . . . . ? C10 Fe1 C5 C1 -135.3(2) . . . . ? C2 Fe1 C5 C1 37.5(2) . . . . ? C7 Fe1 C5 C1 -53.8(3) . . . . ? C6 Fe1 C5 C1 -91.1(2) . . . . ? C4A C3A C2A C1A -0.4(4) . . . . ? Fe1A C3A C2A C1A -59.7(2) . . . . ? C4A C3A C2A Fe1A 59.3(2) . . . . ? C5A C1A C2A C3A 0.1(4) . . . . ? Fe1A C1A C2A C3A 59.4(2) . . . . ? C5A C1A C2A Fe1A -59.3(2) . . . . ? C10A Fe1A C2A C3A -155.7(7) . . . . ? C4A Fe1A C2A C3A -37.57(19) . . . . ? C9A Fe1A C2A C3A 47.5(3) . . . . ? C1A Fe1A C2A C3A -118.9(3) . . . . ? C5A Fe1A C2A C3A -81.7(2) . . . . ? C8A Fe1A C2A C3A 84.7(2) . . . . ? C6A Fe1A C2A C3A 168.54(18) . . . . ? C7A Fe1A C2A C3A 128.14(19) . . . . ? C10A Fe1A C2A C1A -36.8(8) . . . . ? C3A Fe1A C2A C1A 118.9(3) . . . . ? C4A Fe1A C2A C1A 81.3(2) . . . . ? C9A Fe1A C2A C1A 166.5(3) . . . . ? C5A Fe1A C2A C1A 37.2(2) . . . . ? C8A Fe1A C2A C1A -156.4(2) . . . . ? C6A Fe1A C2A C1A -72.5(2) . . . . ? C7A Fe1A C2A C1A -112.9(2) . . . . ? C8 C9 C10 C6 0.2(3) . . . . ? Fe1 C9 C10 C6 59.8(2) . . . . ? C8 C9 C10 Fe1 -59.6(2) . . . . ? C7 C6 C10 C9 -0.5(3) . . . . ? C11 C6 C10 C9 177.8(3) . . . . ? Fe1 C6 C10 C9 -59.1(2) . . . . ? C7 C6 C10 Fe1 58.6(2) . . . . ? C11 C6 C10 Fe1 -123.1(3) . . . . ? C3 Fe1 C10 C9 -50.1(3) . . . . ? C4 Fe1 C10 C9 -86.6(2) . . . . ? C8 Fe1 C10 C9 38.09(19) . . . . ? C2 Fe1 C10 C9 158.4(10) . . . . ? C1 Fe1 C10 C9 -169.4(2) . . . . ? C7 Fe1 C10 C9 81.60(19) . . . . ? C5 Fe1 C10 C9 -130.2(2) . . . . ? C6 Fe1 C10 C9 119.4(3) . . . . ? C9 Fe1 C10 C6 -119.4(3) . . . . ? C3 Fe1 C10 C6 -169.4(2) . . . . ? C4 Fe1 C10 C6 154.00(19) . . . . ? C8 Fe1 C10 C6 -81.3(2) . . . . ? C2 Fe1 C10 C6 39.0(12) . . . . ? C1 Fe1 C10 C6 71.2(2) . . . . ? C7 Fe1 C10 C6 -37.78(17) . . . . ? C5 Fe1 C10 C6 110.4(2) . . . . ? C17A C16A C15A C13A 1.2(5) . . . . ? C14A C13A C15A C16A -0.3(5) . . . . ? S1A C13A C15A C16A 178.7(3) . . . . ? C17 C16 C15 C13 -1.4(5) . . . . ? C14 C13 C15 C16 0.2(5) . . . . ? S1 C13 C15 C16 -179.0(2) . . . . ? C14A C11A C12A S1A 0.3(3) . . . . ? C6A C11A C12A S1A 175.6(2) . . . . ? C13A S1A C12A C11A -1.4(3) . . . . ? C14 C11 C12 S1 -0.3(3) . . . . ? C6 C11 C12 S1 -174.6(2) . . . . ? C13 S1 C12 C11 1.2(2) . . . . ? C1 C2 C3 C4 0.0(3) . . . . ? Fe1 C2 C3 C4 -59.6(2) . . . . ? C1 C2 C3 Fe1 59.6(2) . . . . ? C9 Fe1 C3 C2 152.06(19) . . . . ? C4 Fe1 C3 C2 -119.1(3) . . . . ? C8 Fe1 C3 C2 108.8(2) . . . . ? C10 Fe1 C3 C2 -174.8(2) . . . . ? C1 Fe1 C3 C2 -37.61(19) . . . . ? C7 Fe1 C3 C2 71.1(2) . . . . ? C5 Fe1 C3 C2 -81.4(2) . . . . ? C6 Fe1 C3 C2 51.4(9) . . . . ? C9 Fe1 C3 C4 -88.8(2) . . . . ? C8 Fe1 C3 C4 -132.0(2) . . . . ? C10 Fe1 C3 C4 -55.7(3) . . . . ? C2 Fe1 C3 C4 119.1(3) . . . . ? C1 Fe1 C3 C4 81.5(2) . . . . ? C7 Fe1 C3 C4 -169.80(19) . . . . ? C5 Fe1 C3 C4 37.7(2) . . . . ? C6 Fe1 C3 C4 170.6(7) . . . . ? C1 C5 C4 C3 0.2(4) . . . . ? Fe1 C5 C4 C3 59.5(2) . . . . ? C1 C5 C4 Fe1 -59.3(2) . . . . ? C2 C3 C4 C5 -0.1(4) . . . . ? Fe1 C3 C4 C5 -60.0(2) . . . . ? C2 C3 C4 Fe1 59.9(2) . . . . ? C9 Fe1 C4 C5 -134.8(2) . . . . ? C3 Fe1 C4 C5 118.9(3) . . . . ? C8 Fe1 C4 C5 -174.1(2) . . . . ? C10 Fe1 C4 C5 -91.7(2) . . . . ? C2 Fe1 C4 C5 81.4(2) . . . . ? C1 Fe1 C4 C5 37.73(19) . . . . ? C7 Fe1 C4 C5 161.7(6) . . . . ? C6 Fe1 C4 C5 -58.1(3) . . . . ? C9 Fe1 C4 C3 106.4(2) . . . . ? C8 Fe1 C4 C3 67.1(2) . . . . ? C10 Fe1 C4 C3 149.46(19) . . . . ? C2 Fe1 C4 C3 -37.4(2) . . . . ? C1 Fe1 C4 C3 -81.1(2) . . . . ? C7 Fe1 C4 C3 42.9(7) . . . . ? C5 Fe1 C4 C3 -118.9(3) . . . . ? C6 Fe1 C4 C3 -177.0(2) . . . . ? C17 C18 O1 C19 6.2(4) . . . . ? C14 C18 O1 C19 -172.9(3) . . . . ? C17A C18A O1A C19A -15.7(4) . . . . ? C14A C18A O1A C19A 165.7(3) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 30.60 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.552 _refine_diff_density_min -0.335 _refine_diff_density_rms 0.073